
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -3.0 0.0 0
M  V30 20 C -7.7942 -2.25 0.0 0
M  V30 21 C -7.9951 1.5 0.0 0
M  V30 22 C -6.4951 3.0 0.0 0
M  V30 23 C -4.9951 1.5 0.0 0
M  V30 24 C -9.0932 -3.0 0.0 0
M  V30 25 C -9.0932 -4.5 0.0 0
M  V30 26 C -9.8432 -1.7009 0.0 0
M  V30 27 C -10.5932 -3.0 0.0 0
M  V30 28 C -10.3923 -5.25 0.0 0
M  V30 29 C -7.7942 -5.25 0.0 0
M  V30 30 C -10.3923 -6.75 0.0 0
M  V30 31 C -7.7942 -6.75 0.0 0
M  V30 32 C -9.0932 -7.5 0.0 0
M  V30 33 C -11.6913 -7.5 0.0 0
M  V30 34 O -9.0932 -9.0 0.0 0
M  V30 35 C -10.9413 -8.799 0.0 0
M  V30 36 C -12.9903 -8.25 0.0 0
M  V30 37 C -12.4413 -6.2009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 9 11
M  V30 38 1 19 20
M  V30 39 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PA@@@DBNIMKH\bfbTTrVfbRdudTJTrdDTRr^~Zjjj`HJjh@Jj`@@@ !BR@KH_[y@ewsH@gx@rGt~`I_|r@IH@e\}odAW@gy_Usu~PE\}_e}H@i?IEYAWOY?I_e~UdIWOl?b_rY?Il?bUsy?Ig|d`JWy_

>  <Molecule Name>
BTM00001

>  <Molecule Name 2>
BTM00001

>  <InChI>
InChI=1S/C29H40O8/c1-27(2,3)17-13-15(9-11-19(17)30)29(7,8)16-10-12-20(18(14-16)28(4,5)6)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h9-14,21-24,26,30-33H,1-8H3,(H,34,35)

>  <InChiKey>
ZCUSYGIUXHFLKG-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1)C(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H40O8

>  <Major_Isotope_Mass>
516.272318

>  <ALogP>
4.9812

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00001

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDRSNHRWLQQICP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(C=2C=CC(O)=C(C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3

>  <Precursor_InChIKey>
ZDRSNHRWLQQICP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C -2.598 -2.25 0.0 0
M  V30 13 C -2.799 1.5 0.0 0
M  V30 14 C -1.299 3.0 0.0 0
M  V30 15 C 0.2009 1.5 0.0 0
M  V30 16 C -3.8971 -3.0 0.0 0
M  V30 17 C -3.8971 -4.5 0.0 0
M  V30 18 C -4.647 -1.7009 0.0 0
M  V30 19 C -5.397 -3.0 0.0 0
M  V30 20 C -5.1961 -5.25 0.0 0
M  V30 21 C -2.598 -5.25 0.0 0
M  V30 22 C -5.1961 -6.75 0.0 0
M  V30 23 C -2.598 -6.75 0.0 0
M  V30 24 C -3.8971 -7.5 0.0 0
M  V30 25 C -6.4952 -7.5 0.0 0
M  V30 26 O -3.8971 -9.0 0.0 0
M  V30 27 C -5.7451 -8.799 0.0 0
M  V30 28 C -7.7942 -8.25 0.0 0
M  V30 29 C -7.2452 -6.2009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 11 12
M  V30 30 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoAR@HHpRX@cIIChhdiMYEBeLiEZ[uZ`HJjh@Jj@@@ !BPBe~O|hPWre@EkQ{raA@EiToPA[JDE|iPBe~Ot@VbOq~OyTP_`BHoXc|bOrHoWx@bOrH?E|ieQ@

>  <Molecule Name>
BTM00002

>  <Molecule Name 2>
BTM00002

>  <InChI>
InChI=1S/C23H32O5S/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(28-29(25,26)27)18(14-16)22(4,5)6/h9-14,24H,1-8H3,(H,25,26,27)

>  <InChiKey>
CTFMFPUOKSWOJQ-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1)C(C=2C=CC(OS(O)(=O)=O)=C(C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H32O5S

>  <Major_Isotope_Mass>
420.197045

>  <ALogP>
6.3906

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00002

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDRSNHRWLQQICP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(C=2C=CC(O)=C(C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3

>  <Precursor_InChIKey>
ZDRSNHRWLQQICP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 -5.9999 0.0 0
M  V30 2 C 9.5262 -5.0 0.0 0
M  V30 3 O 10.3923 -4.4999 0.0 0
M  V30 4 C 8.6602 -4.5 0.0 0
M  V30 5 O 8.6602 -3.5 0.0 0
M  V30 6 C 7.7942 -5.0 0.0 0
M  V30 7 C 7.7942 -3.0 0.0 0
M  V30 8 O 7.7942 -6.0 0.0 0
M  V30 9 C 6.9282 -4.4999 0.0 0
M  V30 10 O 7.7942 -2.0 0.0 0
M  V30 11 C 6.9282 -3.5 0.0 0
M  V30 12 O 6.0621 -4.9999 0.0 0
M  V30 13 C 6.9282 -1.5 0.0 0
M  V30 14 O 6.0621 -3.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -1.5 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 5.1961 1.4999 0.0 0
M  V30 24 C 3.4641 1.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 3.4641 -1.5 0.0 0
M  V30 27 C 5.1961 2.4999 0.0 0
M  V30 28 C 3.4641 2.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 4.3301 -2.0 0.0 0
M  V30 31 C 4.3301 2.9999 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 4.3301 4.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 18 19
M  V30 36 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPA@@@DBNIMK@TfyYm^uvYeU}DTbRv^Zjjj`@jB`hj`@@@ !BUpIWOWy@R@JW`kx@Usw~`DbBexIW`d`}_dAp?Ky_JMupw[y_RMv~W|a|UswHgTc]?dC~G}y?rGsH_@`CRMu~W|a|

>  <Molecule Name>
BTM00003

>  <Molecule Name 2>
BTM00003

>  <InChI>
InChI=1S/C26H34O8/c1-3-5-6-15(4-2)20(16-7-11-18(27)12-8-16)17-9-13-19(14-10-17)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h7-15,20-24,26-30H,3-6H2,1-2H3,(H,31,32)

>  <InChiKey>
LMPVXMBUEPLREB-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C(CCCC)CC)C2=CC=C(O)C=C2)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H34O8

>  <Major_Isotope_Mass>
474.225368

>  <ALogP>
0.4528

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00003

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXHIPRDUAVCXHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C(CCCC)CC)C2=CC=C(O)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C20H26O2/c1-3-5-6-15(4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3

>  <Precursor_InChIKey>
XXHIPRDUAVCXHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -3.0 0.0 0
M  V30 2 O 6.7942 -2.9999 0.0 0
M  V30 3 O 8.7942 -3.0 0.0 0
M  V30 4 O 7.7942 -2.0 0.0 0
M  V30 5 O 7.7942 -4.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 C 4.3301 2.9999 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 4.3301 4.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 10 11
M  V30 27 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AR@HHpPX@cIIChdlhhhddmeIVVkT@EPTEEP@@@ !BgtgedOy_RHIWwPE?U?rWWS\CUpIWOU^Boe}~PN\}RMuWO^_|]pJ~W{y_]suHwY]|oe|

>  <Molecule Name>
BTM00004

>  <Molecule Name 2>
BTM00004

>  <InChI>
InChI=1S/C20H26O5S/c1-3-5-6-15(4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(14-10-17)25-26(22,23)24/h7-15,20-21H,3-6H2,1-2H3,(H,22,23,24)

>  <InChiKey>
UALDIROKTJPEQZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C(CCCC)CC)C2=CC=C(O)C=C2)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26O5S

>  <Major_Isotope_Mass>
378.150095

>  <ALogP>
1.8622

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00004

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXHIPRDUAVCXHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C(CCCC)CC)C2=CC=C(O)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C20H26O2/c1-3-5-6-15(4-2)20(16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h7-15,20-22H,3-6H2,1-2H3

>  <Precursor_InChIKey>
XXHIPRDUAVCXHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4952 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 -3.0 0.0 0
M  V30 21 C -9.0932 -4.5 0.0 0
M  V30 22 C -9.8432 -1.7009 0.0 0
M  V30 23 C -10.5932 -3.0 0.0 0
M  V30 24 C -10.3923 -5.25 0.0 0
M  V30 25 C -7.7942 -5.25 0.0 0
M  V30 26 C -10.3923 -6.75 0.0 0
M  V30 27 C -7.7942 -6.75 0.0 0
M  V30 28 C -9.0932 -7.5 0.0 0
M  V30 29 C -9.0932 -9.0 0.0 0
M  V30 30 C -7.7942 -9.75 0.0 0
M  V30 31 C -10.5932 -9.0 0.0 0
M  V30 32 C -9.8432 -10.299 0.0 0
M  V30 33 C -7.7942 -11.25 0.0 0
M  V30 34 C -6.4952 -9.0 0.0 0
M  V30 35 C -6.4952 -12.0 0.0 0
M  V30 36 C -5.1961 -9.75 0.0 0
M  V30 37 C -5.1961 -11.25 0.0 0
M  V30 38 O -3.8971 -12.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 39 1 18 19
M  V30 40 1 27 28
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYPA@@@DBNIMKJ\bfbTTrVfRrdTJVTbaRpbdRRvvIKUUUT@ET@ET@E@@@@ !BPG{|ROqWOU]@_opw`da|UsuWPGy@_e}~@e\CMsuHG{y?`SuHW?{OjmuWUlCIHImssukOVimsszi{}Kos`dbVp@~UN?QGmN|Un{P

>  <Molecule Name>
BTM00005

>  <Molecule Name 2>
BTM00005

>  <InChI>
InChI=1S/C30H34O8/c1-29(2,19-9-13-21(31)14-10-19)17-5-7-18(8-6-17)30(3,4)20-11-15-22(16-12-20)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h5-16,23-26,28,31-34H,1-4H3,(H,35,36)

>  <InChiKey>
IHLPWDWRWJLZRD-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(=CC2)C(C=3C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC3)(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H34O8

>  <Major_Isotope_Mass>
522.225368

>  <ALogP>
4.613

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00005

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIXXQTYGFOHYPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(=CC2)C(C=3C=CC(O)=CC3)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3

>  <Precursor_InChIKey>
GIXXQTYGFOHYPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.8971 -3.0 0.0 0
M  V30 13 C -3.8971 -4.5 0.0 0
M  V30 14 C -4.647 -1.7009 0.0 0
M  V30 15 C -5.397 -3.0 0.0 0
M  V30 16 C -5.1961 -5.25 0.0 0
M  V30 17 C -2.598 -5.25 0.0 0
M  V30 18 C -5.1961 -6.75 0.0 0
M  V30 19 C -2.598 -6.75 0.0 0
M  V30 20 C -3.8971 -7.5 0.0 0
M  V30 21 C -3.8971 -9.0 0.0 0
M  V30 22 C -2.598 -9.75 0.0 0
M  V30 23 C -5.397 -9.0 0.0 0
M  V30 24 C -4.647 -10.299 0.0 0
M  V30 25 C -2.598 -11.25 0.0 0
M  V30 26 C -1.299 -9.0 0.0 0
M  V30 27 C -1.299 -12.0 0.0 0
M  V30 28 C 0.0 -9.75 0.0 0
M  V30 29 C 0.0 -11.25 0.0 0
M  V30 30 O 1.299 -12.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 10 11
M  V30 31 1 19 20
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PJH@HDLBK`@cIIChdliEBeeHhTmHheel\mP@UP@UP@P@@@ !Bod@`ebkOG~X`j]Qxrd}`jPAIrd|`rQWOHA[~PA?ICAoEs|WOCAlUsy\Boe|`rWy@yswg@k\BmsvW?@

>  <Molecule Name>
BTM00006

>  <Molecule Name 2>
BTM00006

>  <InChI>
InChI=1S/C24H26O5S/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(16-12-20)29-30(26,27)28/h5-16,25H,1-4H3,(H,26,27,28)

>  <InChiKey>
YSAPRAHQONZUEZ-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(=CC2)C(C=3C=CC(OS(O)(=O)=O)=CC3)(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26O5S

>  <Major_Isotope_Mass>
426.150095

>  <ALogP>
6.0224

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00006

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIXXQTYGFOHYPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(=CC2)C(C=3C=CC(O)=CC3)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3

>  <Precursor_InChIKey>
GIXXQTYGFOHYPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2538 0.0 0
M  V30 2 C -1.2999 -4.5033 0.0 0
M  V30 3 O -2.5999 -5.2538 0.0 0
M  V30 4 C -1.2999 -3.0022 0.0 0
M  V30 5 O -2.5999 -2.2516 0.0 0
M  V30 6 C 0.0 -2.2516 0.0 0
M  V30 7 C -2.5999 -0.7505 0.0 0
M  V30 8 O 1.2999 -3.0022 0.0 0
M  V30 9 C 0.0 -0.7505 0.0 0
M  V30 10 O -3.8999 0.0 0.0 0
M  V30 11 C -1.2999 0.0 0.0 0
M  V30 12 O 1.2999 0.0 0.0 0
M  V30 13 C -5.1999 -0.7505 0.0 0
M  V30 14 O -1.2999 1.5011 0.0 0
M  V30 15 C -6.4999 0.0 0.0 0
M  V30 16 C -5.1999 -2.2516 0.0 0
M  V30 17 C -7.7999 -0.7505 0.0 0
M  V30 18 C -6.4999 1.5011 0.0 0
M  V30 19 C -6.4999 -3.0022 0.0 0
M  V30 20 C -3.8999 -3.0022 0.0 0
M  V30 21 C -7.7999 -2.2516 0.0 0
M  V30 22 C -8.001 1.5011 0.0 0
M  V30 23 C -6.4999 3.0022 0.0 0
M  V30 24 C -4.9988 1.5011 0.0 0
M  V30 25 C -3.2498 -1.7046 0.0 0
M  V30 26 C -2.5999 -3.7527 0.0 0
M  V30 27 C -4.6505 -4.3022 0.0 0
M  V30 28 C -9.0999 -3.0022 0.0 0
M  V30 29 C -9.0999 -4.5033 0.0 0
M  V30 30 C -10.3999 -5.2538 0.0 0
M  V30 31 C -7.7999 -5.2538 0.0 0
M  V30 32 C -10.3999 -6.7549 0.0 0
M  V30 33 C -7.7999 -6.7549 0.0 0
M  V30 34 C -9.0999 -7.5055 0.0 0
M  V30 35 C -11.6999 -7.5055 0.0 0
M  V30 36 C -6.4999 -7.5055 0.0 0
M  V30 37 O -9.0999 -9.0066 0.0 0
M  V30 38 C -10.9494 -8.8055 0.0 0
M  V30 39 C -12.9999 -8.256 0.0 0
M  V30 40 C -12.4505 -6.2055 0.0 0
M  V30 41 C -5.7494 -6.2055 0.0 0
M  V30 42 C -5.1999 -8.256 0.0 0
M  V30 43 C -7.2505 -8.8055 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 36 42
M  V30 42 1 36 43
M  V30 43 1 9 11
M  V30 44 1 19 21
M  V30 45 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em[PA@@@DBNIMKBRaHrDRDcDSHrDaDbLbDEHQDaDRHRHDTRJAaZjjj`Hbjj`@jjj`@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~wt`BrKuWO\b}_dAH@gy_g|dUdI_|ri@`J\b}R@IHoWy@R@IH@gy@rKu~PD`BR@KtnwN{R@J_rQVP

>  <Molecule Name>
BTM00007

>  <Molecule Name 2>
BTM00007

>  <InChI>
InChI=1S/C35H52O8/c1-32(2,3)20-14-18(15-21(24(20)36)33(4,5)6)13-19-16-22(34(7,8)9)28(23(17-19)35(10,11)12)42-31-27(39)25(37)26(38)29(43-31)30(40)41/h14-17,25-27,29,31,36-39H,13H2,1-12H3,(H,40,41)

>  <InChiKey>
BHTPBEQZOQNLOH-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H52O8

>  <Major_Isotope_Mass>
600.366219

>  <ALogP>
7.1966

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00007

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)O)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

>  <Precursor_InChIKey>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.3341

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6071 -0.7526 0.0 0
M  V30 2 O 2.2308 -2.0561 0.0 0
M  V30 3 O 3.3597 0.5509 0.0 0
M  V30 4 O 1.3035 0.0 0.0 0
M  V30 5 O 3.9106 -1.5052 0.0 0
M  V30 6 C 0.0 -0.7526 0.0 0
M  V30 7 C -1.3035 0.0 0.0 0
M  V30 8 C 0.0 -2.2578 0.0 0
M  V30 9 C -2.6071 -0.7526 0.0 0
M  V30 10 C -1.3035 1.5052 0.0 0
M  V30 11 C -1.3035 -3.0104 0.0 0
M  V30 12 C 1.3035 -3.0104 0.0 0
M  V30 13 C -2.6071 -2.2578 0.0 0
M  V30 14 C -2.8087 1.5052 0.0 0
M  V30 15 C -1.3035 3.0104 0.0 0
M  V30 16 C 0.2016 1.5052 0.0 0
M  V30 17 C 1.8217 -1.6392 0.0 0
M  V30 18 C 2.6071 -3.763 0.0 0
M  V30 19 C 0.5509 -4.3139 0.0 0
M  V30 20 C -3.9106 -3.0104 0.0 0
M  V30 21 C -3.9106 -4.5156 0.0 0
M  V30 22 C -5.2142 -5.2682 0.0 0
M  V30 23 C -2.6071 -5.2682 0.0 0
M  V30 24 C -5.2142 -6.7734 0.0 0
M  V30 25 C -2.6071 -6.7734 0.0 0
M  V30 26 C -3.9106 -7.526 0.0 0
M  V30 27 C -6.5177 -7.526 0.0 0
M  V30 28 C -1.3035 -7.526 0.0 0
M  V30 29 O -3.9106 -9.0312 0.0 0
M  V30 30 C -5.7651 -8.8296 0.0 0
M  V30 31 C -7.8213 -8.2786 0.0 0
M  V30 32 C -7.2703 -6.2225 0.0 0
M  V30 33 C -0.5509 -6.2225 0.0 0
M  V30 34 C 0.0 -8.2786 0.0 0
M  V30 35 C -2.0561 -8.8296 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 11 13
M  V30 36 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPJH@HDLBC`@`hbHKHRDaDbLbDEHQDaDRHRHTLFfVhBHjjh@Jjj`@@@ !BmGos^x`BupJHoWx?bOrHo]^}bKu~@Hc|upKs^{Q{upKJDD@ibKvH@hb}_`BH@h`B_`BH_Wx@b@JH@kQ{|wnH@e|ieQ@

>  <Molecule Name>
BTM00008

>  <Molecule Name 2>
BTM00008

>  <InChI>
InChI=1S/C29H44O5S/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(34-35(31,32)33)23(17-19)29(10,11)12/h14-17,30H,13H2,1-12H3,(H,31,32,33)

>  <InChiKey>
UYPFQUZTGOFETP-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)OS(O)(=O)=O)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H44O5S

>  <Major_Isotope_Mass>
504.290946

>  <ALogP>
8.606

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00008

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)O)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

>  <Precursor_InChIKey>
MDWVSAYEQPLWMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.3341

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Br 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 S 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 O 5.7451 -4.299 0.0 0
M  V30 15 O 7.2451 -4.299 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 Br 11.6913 -3.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 Br 9.0932 1.5 0.0 0
M  V30 33 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 7 10
M  V30 34 1 19 23
M  V30 35 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PEJ@BMKGHnemc`PLPSDTBKlS{DrJJIJIPrIPqSIJKQMbQIjYzBBbiZhJ`Zbb@@@ !B_c|wOXb}uwq~owz?MstwOXb}bKw~_}\BmOlK~p`BM{u~@K]}_`@HoWx?upHw@``BB@HHoS^}u{u~@@b}bKtH@`

>  <Molecule Name>
BTM00009

>  <Molecule Name 2>
BTM00009

>  <InChI>
InChI=1S/C18H14Br4O10S/c19-7-1-5(2-8(20)11(7)23)33(29,30)6-3-9(21)15(10(22)4-6)31-18-14(26)12(24)13(25)16(32-18)17(27)28/h1-4,12-14,16,18,23-26H,(H,27,28)

>  <InChiKey>
TXQWCJFKVBSCOZ-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1Br)S(C=2C=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C2)Br)Br)(=O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Br4O10S

>  <Major_Isotope_Mass>
737.704116

>  <ALogP>
3.9262

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00009

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHJUYGMZIWDHMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1Br)S(C=2C=C(C(O)=C(C2)Br)Br)(=O)=O)Br

>  <Precursor_InChI>
InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

>  <Precursor_InChIKey>
JHJUYGMZIWDHMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
561.672

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 2.25 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 C 16.8875 4.5 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 O 18.1865 3.75 0.0 0
M  V30 6 C 16.8875 6.0 0.0 0
M  V30 7 C 14.2894 6.0 0.0 0
M  V30 8 Br 18.1865 6.75 0.0 0
M  V30 9 C 15.5884 6.75 0.0 0
M  V30 10 S 12.9903 6.75 0.0 0
M  V30 11 O 13.7403 8.049 0.0 0
M  V30 12 O 12.2403 8.049 0.0 0
M  V30 13 C 11.6913 6.0 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 11.6913 4.5 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.75 0.0 0
M  V30 18 Br 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 O 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\EJ@NmbREMBecd\V^PLScDdBHlSHHrJJKQFPqIQYYQJJ[IJJVLBAIPPQK@DUUSMUMS@@@@ !BbKvH?Gx?_`BHoXb}b@I~Owx?PA[JK}^}_c?W?M^}u{u~O}\BupKWo]^}upKWoWx@upKW?Hc|_`CWoXb}upJH@m^}_`BHoWx?upI~@M^}

>  <Molecule Name>
BTM00010

>  <Molecule Name 2>
BTM00010

>  <InChI>
InChI=1S/C22H22Br3N3O10S2/c23-11-3-9(4-12(24)19(11)32)40(37,38)10-5-13(25)20(33)16(6-10)39-8-15(21(34)27-7-18(30)31)28-17(29)2-1-14(26)22(35)36/h3-6,14-15,32-33H,1-2,7-8,26H2,(H,27,34)(H,28,29)(H,30,31)(H,35,36)

>  <InChiKey>
DCZGYTQFADPBCQ-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1Br)S(C=2C=C(C(O)=C(C2)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Br3N3O10S2

>  <Major_Isotope_Mass>
788.829672

>  <ALogP>
2.1628

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00010

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHJUYGMZIWDHMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1Br)S(C=2C=C(C(O)=C(C2)Br)Br)(=O)=O)Br

>  <Precursor_InChI>
InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

>  <Precursor_InChIKey>
JHJUYGMZIWDHMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
561.672

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 -3.0 0.0 0
M  V30 21 C -9.0932 -4.5 0.0 0
M  V30 22 C -9.8432 -1.7009 0.0 0
M  V30 23 C -10.5932 -3.0 0.0 0
M  V30 24 C -10.3923 -5.25 0.0 0
M  V30 25 C -7.7942 -5.25 0.0 0
M  V30 26 C -10.3923 -6.75 0.0 0
M  V30 27 C -7.7942 -6.75 0.0 0
M  V30 28 C -9.0932 -7.5 0.0 0
M  V30 29 O -9.0932 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 30 1 18 19
M  V30 31 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@H@@HIrVkGrJZIQSIZYKJQPiXRhiWmjjjj@Bj@B`@@ !BEsu~Gq\B_bCgwY_|_a~W`gx`y}tWORbBEpJ~@Bc]ZDIHoBc]jOq`yox`rh?tvvhpxEY@ihhPhIX

>  <Molecule Name>
BTM00011

>  <Molecule Name 2>
BTM00011

>  <InChI>
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)

>  <InChiKey>
KHZOXXYQSBJDHB-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)(C)C

>  <Synomyms>
Bisphenol A glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O8

>  <Major_Isotope_Mass>
404.147118

>  <ALogP>
1.9256

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00011

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IISBACLAFKSPIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)(C)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
IISBACLAFKSPIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.8971 -3.0 0.0 0
M  V30 13 C -3.8971 -4.5 0.0 0
M  V30 14 C -4.647 -1.7009 0.0 0
M  V30 15 C -5.397 -3.0 0.0 0
M  V30 16 C -5.1961 -5.25 0.0 0
M  V30 17 C -2.598 -5.25 0.0 0
M  V30 18 C -5.1961 -6.75 0.0 0
M  V30 19 C -2.598 -6.75 0.0 0
M  V30 20 C -3.8971 -7.5 0.0 0
M  V30 21 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAR@HHpPh@cIIChdliEBeiJSeZ`@j`@`@@ !BW~Z~@DBVUR}JDONXPAYJTLk@PA[JxHb}?`A_egx?r@KHo[B}l@IH_P

>  <Molecule Name>
BTM00012

>  <Molecule Name 2>
BTM00012

>  <InChI>
InChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)

>  <InChiKey>
DOJJVTGTRZSDLJ-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)OS(O)(=O)=O)(C)C

>  <Synomyms>
Bisphenol A monosulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O5S

>  <Major_Isotope_Mass>
308.071845

>  <ALogP>
3.335

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00012

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IISBACLAFKSPIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)(C)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
IISBACLAFKSPIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 Cl 1.732 -1.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 0.866 1.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 1.732 1.5 0.0 0
M  V30 8 C 0.0 1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 1.732 2.4999 0.0 0
M  V30 12 C 0.0 2.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 2.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O 0.866 3.9999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 C 0.0 4.5 0.0 0
M  V30 20 O 0.0 5.4999 0.0 0
M  V30 21 C -0.866 4.0 0.0 0
M  V30 22 C -0.866 6.0 0.0 0
M  V30 23 O -0.866 3.0 0.0 0
M  V30 24 C -1.732 4.5 0.0 0
M  V30 25 C -0.866 6.9999 0.0 0
M  V30 26 C -1.732 5.5 0.0 0
M  V30 27 O -2.598 4.0 0.0 0
M  V30 28 O 0.0 7.5 0.0 0
M  V30 29 O -1.732 7.5 0.0 0
M  V30 30 O -2.598 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 12 15
M  V30 31 1 14 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAD@@hlfemck`HaBHR[fYU_Wefv]GKONijZ@@@JjjjZB@@@ !Be{uW`ky_e{uHwU^BOa~~Wzc|Eutw`rc]\Mw~_wC|U}uHOWy_bKvWwWy_UpI~Ot`}e}uWOT`B_e}~Wp

>  <Molecule Name>
BTM00013

>  <Molecule Name 2>
BTM00013

>  <InChI>
InChI=1S/C20H18Cl2O8/c21-18(22)13(9-1-5-11(23)6-2-9)10-3-7-12(8-4-10)29-20-16(26)14(24)15(25)17(30-20)19(27)28/h1-8,14-17,20,23-26H,(H,27,28)

>  <InChiKey>
KHFKEMVBEXTEFD-UHFFFAOYSA-N

>  <SMILES>
C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>
4-[2,2-Dichloro-1-(4-hydroxyphenyl)ethenyl]phenyl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18Cl2O8

>  <Major_Isotope_Mass>
456.037873

>  <ALogP>
2.2641

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00013

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWEYKIWAZBBXJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

>  <Precursor_InChIKey>
OWEYKIWAZBBXJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.0057

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 Cl 1.732 -1.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 0.866 1.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 1.732 1.5 0.0 0
M  V30 8 C 0.0 1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 1.732 2.4999 0.0 0
M  V30 12 C 0.0 2.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 2.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O 0.866 3.9999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 S 0.0 4.5 0.0 0
M  V30 20 O 0.4999 5.366 0.0 0
M  V30 21 O -0.5 3.6339 0.0 0
M  V30 22 O -0.866 5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 12 15
M  V30 23 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AS@@qrVhHaDPdHR[fYU_WkSk^ih@@@jV@@@ !BRMuH?Ky_UsuHwU_|oa}~Wz`Beutw@z`}\CtA_w@BU}wHoY]|\wbt~E_]

>  <Molecule Name>
BTM00014

>  <Molecule Name 2>
BTM00014

>  <InChI>
InChI=1S/C14H10Cl2O5S/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(8-4-10)21-22(18,19)20/h1-8,17H,(H,18,19,20)

>  <InChiKey>
YEHITUXZIJCYAR-UHFFFAOYSA-N

>  <SMILES>
C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H10Cl2O5S

>  <Major_Isotope_Mass>
359.9626

>  <ALogP>
3.6735

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00014

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWEYKIWAZBBXJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

>  <Precursor_InChIKey>
OWEYKIWAZBBXJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.0057

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.4999 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O 2.598 0.9999 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 O -0.866 1.0 0.0 0
M  V30 12 C 0.0 2.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O 0.866 4.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -2.598 -2.9999 0.0 0
M  V30 21 O -3.4641 -3.4999 0.0 0
M  V30 22 C -1.732 -3.4999 0.0 0
M  V30 23 C -3.4641 -4.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 25 C -1.732 -4.4999 0.0 0
M  V30 26 C -4.3301 -4.9999 0.0 0
M  V30 27 C -2.598 -4.9999 0.0 0
M  V30 28 O -0.866 -4.9999 0.0 0
M  V30 29 O -5.1961 -4.4999 0.0 0
M  V30 30 O -4.3301 -5.9999 0.0 0
M  V30 31 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 15
M  V30 32 1 14 17
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPC@@@AEOHdbnmckglbbbbbbVLvrbTTrbt\lBFVZ@H`BJjjjZB@@@ !B_e}WO\b}_m~W@g{_R@KHoU\}_dAWO\b}rKvW@gy_R@IWO\b}R@J~@L`}R@I~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM00015

>  <Molecule Name 2>
BTM00015

>  <InChI>
InChI=1S/C19H18O12/c20-7-4-9(22)12(10(23)5-7)13(24)6-1-2-11(8(21)3-6)30-19-16(27)14(25)15(26)17(31-19)18(28)29/h1-5,14-17,19-23,25-27H,(H,28,29)

>  <InChiKey>
SPJMFVARDDUBMG-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O12

>  <Major_Isotope_Mass>
438.079826

>  <ALogP>
0.095

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00015

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.9999 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O 4.3301 -2.0 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 21 O -3.4641 1.5 0.0 0
M  V30 22 C -1.732 1.5 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 O -0.866 1.0 0.0 0
M  V30 25 C -1.732 2.5 0.0 0
M  V30 26 C -4.3301 3.0 0.0 0
M  V30 27 C -2.598 3.0 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -5.1961 2.5 0.0 0
M  V30 30 O -4.3301 4.0 0.0 0
M  V30 31 O -2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 15
M  V30 32 1 14 17
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPC@@@AEOHlbnmckglbbbbbbVLrVfTTrbt\lBFVZ@H`BJjjjZB@@@ !B@m\@_gwW?H`Bus}~?M^}b@A~_]\@_gwW_]\Bus}~@m\@_kwWo]\Bm}}~o]]}bGvw@m___c}~@Gz}u{wW

>  <Molecule Name>
BTM00016

>  <Molecule Name 2>
BTM00016

>  <InChI>
InChI=1S/C19H18O12/c20-7-4-9(22)12(10(23)5-7)13(24)6-1-2-8(21)11(3-6)30-19-16(27)14(25)15(26)17(31-19)18(28)29/h1-5,14-17,19-23,25-27H,(H,28,29)

>  <InChiKey>
ZTXILDXQXXHBLP-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O12

>  <Major_Isotope_Mass>
438.079826

>  <ALogP>
0.095

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00016

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 O 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 O 6.0621 1.0 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 O 2.598 -2.9999 0.0 0
M  V30 22 O 6.0621 3.0 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 16
M  V30 32 1 14 18
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPC@@@AE@dbjnmckglbbbbbbRQfbrTLrbt|lbFVZ@H`HbjjjZB@@@ !B_`CW?H`Bu{u~@Ha}_`A~O}_|bOsW?H`Bb@KWoWx@bGu~@C_|?m?W?Hc|u{uH_[]}U?s~w?x?o`CWoS\}

>  <Molecule Name>
BTM00017

>  <Molecule Name 2>
BTM00017

>  <InChI>
InChI=1S/C19H18O12/c20-7-4-10(23)12(13(24)6-1-2-8(21)9(22)3-6)11(5-7)30-19-16(27)14(25)15(26)17(31-19)18(28)29/h1-5,14-17,19-23,25-27H,(H,28,29)

>  <InChiKey>
ICNACJFCNJJARZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)OC3OC(C(O)C(O)C3O)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O12

>  <Major_Isotope_Mass>
438.079826

>  <ALogP>
0.095

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00017

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.25 0.0 0
M  V30 2 C 6.4951 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 3.8971 -4.5 0.0 0
M  V30 12 C 2.598 -2.25 0.0 0
M  V30 13 C 5.1961 -6.7499 0.0 0
M  V30 14 C 7.7942 -6.75 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 O 3.8971 -7.4999 0.0 0
M  V30 17 C 6.4951 -7.5 0.0 0
M  V30 18 O 1.299 0.0 0.0 0
M  V30 19 O 6.4951 -9.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 O -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 O 1.299 -3.0 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -3.8971 0.0 0.0 0
M  V30 27 C -2.598 -2.2499 0.0 0
M  V30 28 O -1.299 -4.4999 0.0 0
M  V30 29 O -3.8971 1.5 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 15
M  V30 32 1 14 17
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPC@@@AEOHdbnmckglbbbbbbVLvVbTTrbt\lBFVZ@H`BJjjjZB@@@ !BoX`?_orH_]^}b@A~oXc|us}~?H`?_orH?Hb}b@A~oX`?_orH_]_|m}}~o]]}bGvw?M___c}~@Gz}u{wW

>  <Molecule Name>
BTM00018

>  <Molecule Name 2>
BTM00018

>  <InChI>
InChI=1S/C19H18O12/c20-8-2-1-6(3-9(8)21)13(24)12-10(22)4-7(5-11(12)23)30-19-16(27)14(25)15(26)17(31-19)18(28)29/h1-5,14-17,19-23,25-27H,(H,28,29)

>  <InChiKey>
QVUVGVOUFBVCTD-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O12

>  <Major_Isotope_Mass>
438.079826

>  <ALogP>
0.095

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00018

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -0.866 -2.9999 0.0 0
M  V30 14 O -1.732 -3.4999 0.0 0
M  V30 15 C 0.0 -3.4999 0.0 0
M  V30 16 C 0.0 -4.4999 0.0 0
M  V30 17 C 0.866 -3.0 0.0 0
M  V30 18 O -0.866 -4.9999 0.0 0
M  V30 19 C 0.866 -5.0 0.0 0
M  V30 20 O 0.866 -2.0 0.0 0
M  V30 21 C 1.732 -3.5 0.0 0
M  V30 22 C 1.732 -4.5 0.0 0
M  V30 23 O 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 11 12
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@HHpPUhyZ@HrRPzJKKSQQSEVbuVhHBXH``@@ !BDITiW?rHOwx@_osW@hb}upA~@GxBb@JHoX`@_`JH@m^}b@A~o]\@_`KW@Gx

>  <Molecule Name>
BTM00019

>  <Molecule Name 2>
BTM00019

>  <InChI>
InChI=1S/C13H10O9S/c14-7-4-9(16)12(10(17)5-7)13(18)6-1-2-8(15)11(3-6)22-23(19,20)21/h1-5,14-17H,(H,19,20,21)

>  <InChiKey>
HHNDDDGEDQLYQS-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O9S

>  <Major_Isotope_Mass>
342.004553

>  <ALogP>
1.5044

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00019

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.4999 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O 2.598 0.9999 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 O -0.866 1.0 0.0 0
M  V30 12 C 0.0 2.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O 0.866 4.0 0.0 0
M  V30 19 C -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 12 15
M  V30 21 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@p@@BUzN\bbbbbbVLrVgVBt@Q@DU@@@ !B_`CW?Hc|uwu~@Ha}_`A~O}_|bOsW?Hc|bOq~@Hb}_`CW@hc|b@H

>  <Molecule Name>
BTM00020

>  <Molecule Name 2>
BTM00020

>  <InChI>
InChI=1S/C14H12O6/c1-20-12-4-7(2-3-9(12)16)14(19)13-10(17)5-8(15)6-11(13)18/h2-6,15-18H,1H3

>  <InChiKey>
IUJRMJDXGWDPID-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)OC)O

>  <Synomyms>
(4-hydroxy-3-methoxyphenyl)-(2,4,6-trihydroxyphenyl)methanone

>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O6

>  <Major_Isotope_Mass>
276.063388

>  <ALogP>
2.1482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00020

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.4999 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O 2.598 0.9999 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 O -0.866 1.0 0.0 0
M  V30 12 C 0.0 2.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O 0.866 4.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 12 15
M  V30 21 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@p@@BUzJ\bbbbbbVLvvgVBt@Q@DU@@@ !B_c~Ho]^}bOq~O}_|_c}~@Hb}u{vHo]^}u{u~O}\B_c~Ho]^}upH

>  <Molecule Name>
BTM00021

>  <Molecule Name 2>
BTM00021

>  <InChI>
InChI=1S/C14H12O6/c1-20-12-3-2-7(4-9(12)16)14(19)13-10(17)5-8(15)6-11(13)18/h2-6,15-18H,1H3

>  <InChiKey>
HDCYWYLFLBBRTK-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O6

>  <Major_Isotope_Mass>
276.063388

>  <ALogP>
2.1482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00021

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H

>  <Precursor_InChIKey>
XNWPXDGRBWJIES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0477

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6288 -0.7588 0.0 0
M  V30 2 C 1.3144 0.0 0.0 0
M  V30 3 O 1.3144 1.5177 0.0 0
M  V30 4 C 0.0 -0.7588 0.0 0
M  V30 5 O -1.3144 0.0 0.0 0
M  V30 6 C 0.0 -2.2766 0.0 0
M  V30 7 C -2.6288 -0.7588 0.0 0
M  V30 8 O 1.2527 -2.856 0.0 0
M  V30 9 C -1.389 -2.8588 0.0 0
M  V30 10 O -3.9432 0.0 0.0 0
M  V30 11 C -2.6288 -2.2766 0.0 0
M  V30 12 O -1.3144 -4.5532 0.0 0
M  V30 13 C -5.2576 -0.7588 0.0 0
M  V30 14 O -3.9432 -3.0355 0.0 0
M  V30 15 C -6.572 0.0 0.0 0
M  V30 16 C -5.2576 -2.2766 0.0 0
M  V30 17 C -7.8864 -0.7588 0.0 0
M  V30 18 C -6.4311 -2.6832 0.0 0
M  V30 19 C -7.8864 -2.2766 0.0 0
M  V30 20 C -9.2009 -3.0355 0.0 0
M  V30 21 C -10.5153 -2.2766 0.0 0
M  V30 22 C -7.8864 -3.7943 0.0 0
M  V30 23 C -9.2009 -4.5532 0.0 0
M  V30 24 C -10.5153 -0.7588 0.0 0
M  V30 25 C -11.8297 -3.0355 0.0 0
M  V30 26 C -7.8864 -5.3121 0.0 0
M  V30 27 C -6.6425 -3.2116 0.0 0
M  V30 28 C -11.8297 0.0 0.0 0
M  V30 29 C -13.1441 -2.2766 0.0 0
M  V30 30 C -6.572 -6.071 0.0 0
M  V30 31 C -5.2576 -3.7943 0.0 0
M  V30 32 C -13.1441 -0.7588 0.0 0
M  V30 33 C -5.2576 -5.3121 0.0 0
M  V30 34 O -14.4585 0.0 0.0 0
M  V30 35 C -3.9432 -6.071 0.0 0
M  V30 36 C -2.6288 -5.3121 0.0 0
M  V30 37 C -4.7021 -7.3854 0.0 0
M  V30 38 C -3.1843 -7.3854 0.0 0
M  V30 39 C -1.3144 -6.071 0.0 0
M  V30 40 C -2.6288 -3.7943 0.0 0
M  V30 41 C 0.0 -5.3121 0.0 0
M  V30 42 C -1.1254 -3.3629 0.0 0
M  V30 43 C 0.0 -3.7943 0.0 0
M  V30 44 O 1.4377 -3.3943 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 2 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 45 1 18 19
M  V30 46 1 29 32
M  V30 47 1 31 33
M  V30 48 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPpI@@@DBNIMKH]\bfbTTrVfRrdTTrRVrtbaRpbdRQwspLjkUUUT@ET@@@UT@E@@@@ !BEsu~Gq\B_bCgwY\B_a~W`gx`y}tWORbBEpJ~@Bc]ZDIHoBc]j@KJcvCf?b@sN~BIFg@LNzkwBl|PqaCFPFdLNrjOXNZ`RZkPoa?JctrDDBf@bSSxXBd

>  <Molecule Name>
BTM00022

>  <Molecule Name 2>
BTM00022

>  <InChI>
InChI=1S/C35H36O9/c1-34(2,21-8-14-25(36)15-9-21)20-4-6-22(7-5-20)35(3,23-10-16-26(37)17-11-23)24-12-18-27(19-13-24)43-33-30(40)28(38)29(39)31(44-33)32(41)42/h4-19,28-31,33,36-40H,1-3H3,(H,41,42)

>  <InChiKey>
CKSMYANFNQVHOO-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)OC5OC(C(O)C(O)C5O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H36O9

>  <Major_Isotope_Mass>
600.235933

>  <ALogP>
5.123

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00022

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)C

>  <Precursor_InChI>
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

>  <Precursor_InChIKey>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2038

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6149 -0.7548 0.0 0
M  V30 2 C 1.3074 0.0 0.0 0
M  V30 3 O 1.3074 1.5097 0.0 0
M  V30 4 C 0.0 -0.7548 0.0 0
M  V30 5 O -1.3074 0.0 0.0 0
M  V30 6 C 0.0 -2.2645 0.0 0
M  V30 7 C -2.6149 -0.7548 0.0 0
M  V30 8 O 1.3074 -3.0194 0.0 0
M  V30 9 C -1.3074 -3.0194 0.0 0
M  V30 10 O -3.9223 0.0 0.0 0
M  V30 11 C -2.6149 -2.2645 0.0 0
M  V30 12 O -1.3074 -4.5291 0.0 0
M  V30 13 C -5.2298 -0.7548 0.0 0
M  V30 14 O -3.9223 -3.0194 0.0 0
M  V30 15 C -6.5373 0.0 0.0 0
M  V30 16 C -5.2298 -2.2645 0.0 0
M  V30 17 C -7.8447 -0.7548 0.0 0
M  V30 18 C -6.5373 -3.0194 0.0 0
M  V30 19 C -7.8447 -2.2645 0.0 0
M  V30 20 C -9.1522 -3.0194 0.0 0
M  V30 21 C -9.1522 -4.5291 0.0 0
M  V30 22 C -9.907 -1.712 0.0 0
M  V30 23 C -10.6619 -3.0194 0.0 0
M  V30 24 C -10.4597 -5.284 0.0 0
M  V30 25 C -7.8447 -5.284 0.0 0
M  V30 26 C -10.4597 -6.7937 0.0 0
M  V30 27 C -8.0135 -6.7093 0.0 0
M  V30 28 C -9.1522 -7.5486 0.0 0
M  V30 29 C -9.1522 -9.0583 0.0 0
M  V30 30 C -10.4597 -9.8132 0.0 0
M  V30 31 C -7.8447 -8.3035 0.0 0
M  V30 32 C -7.8447 -9.8132 0.0 0
M  V30 33 C -11.7671 -9.0583 0.0 0
M  V30 34 C -10.4597 -11.3229 0.0 0
M  V30 35 C -6.5373 -9.0583 0.0 0
M  V30 36 C -7.5072 -6.9625 0.0 0
M  V30 37 C -13.0746 -9.8132 0.0 0
M  V30 38 C -11.7671 -12.0778 0.0 0
M  V30 39 C -5.2298 -8.3035 0.0 0
M  V30 40 C -6.5373 -6.0389 0.0 0
M  V30 41 C -13.0746 -11.3229 0.0 0
M  V30 42 C -5.2298 -6.7937 0.0 0
M  V30 43 O -14.3821 -12.0778 0.0 0
M  V30 44 O -3.9223 -6.0389 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 2 37 41
M  V30 41 2 39 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 9 11
M  V30 45 1 18 19
M  V30 46 1 27 28
M  V30 47 1 38 41
M  V30 48 1 40 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPpI@@@DBNIMKE]\bfbTTrVfRrdTJVTbbfRRvPbdRRvuHoLkUUUT@ET@ET@@@U@@@@ !BEsu~Gq\B_bCgwY\B_a~W`gx`y}tWORbBEpJ~@Bc]ZDIHoBc]jOq`yox`rh|LNqipDLXPqaipXNZ`R[x_jmCJctrDEsvhgQ@i`Hg~[}x?MOaH_V@i_a|

>  <Molecule Name>
BTM00023

>  <Molecule Name 2>
BTM00023

>  <InChI>
InChI=1S/C35H36O9/c1-34(2,21-12-18-27(19-13-21)43-33-30(40)28(38)29(39)31(44-33)32(41)42)20-4-6-22(7-5-20)35(3,23-8-14-25(36)15-9-23)24-10-16-26(37)17-11-24/h4-19,28-31,33,36-40H,1-3H3,(H,41,42)

>  <InChiKey>
IIXHTEVJFJZJSL-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)(C)C)C=C1)(C4=CC=C(C=C4)O)(C5=CC=C(C=C5)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H36O9

>  <Major_Isotope_Mass>
600.235933

>  <ALogP>
5.123

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00023

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)C

>  <Precursor_InChI>
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

>  <Precursor_InChIKey>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2038

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6151 -0.7549 0.0 0
M  V30 2 O 1.8602 -2.0625 0.0 0
M  V30 3 O 3.37 0.5526 0.0 0
M  V30 4 O 1.3075 0.0 0.0 0
M  V30 5 O 3.9227 -1.5098 0.0 0
M  V30 6 C 0.0 -0.7549 0.0 0
M  V30 7 C -1.3075 0.0 0.0 0
M  V30 8 C 0.0 -2.2648 0.0 0
M  V30 9 C -2.6151 -0.7549 0.0 0
M  V30 10 C -1.549 -2.7462 0.0 0
M  V30 11 C -2.6151 -2.2648 0.0 0
M  V30 12 C -3.9227 -3.0197 0.0 0 CFG=2
M  V30 13 C -5.2303 -2.2648 0.0 0
M  V30 14 C -2.6151 -3.7746 0.0 0
M  V30 15 C -3.9227 -4.5296 0.0 0
M  V30 16 C -5.2303 -0.7549 0.0 0
M  V30 17 C -6.5379 -3.0197 0.0 0
M  V30 18 C -2.6151 -5.2845 0.0 0
M  V30 19 C -1.2117 -3.1936 0.0 0
M  V30 20 C -6.5379 0.0 0.0 0
M  V30 21 C -7.8454 -2.2648 0.0 0
M  V30 22 C -1.3075 -6.0394 0.0 0
M  V30 23 C 0.0 -3.7746 0.0 0
M  V30 24 C -7.8454 -0.7549 0.0 0
M  V30 25 C 0.0 -5.2845 0.0 0
M  V30 26 O -9.153 0.0 0.0 0
M  V30 27 C 1.3075 -6.0394 0.0 0
M  V30 28 C 2.6151 -5.2845 0.0 0
M  V30 29 C 0.5526 -7.347 0.0 0
M  V30 30 C 2.0625 -7.347 0.0 0
M  V30 31 C 3.9227 -6.0394 0.0 0
M  V30 32 C 2.6151 -3.7746 0.0 0
M  V30 33 C 5.2303 -5.2845 0.0 0
M  V30 34 C 3.9227 -3.0197 0.0 0
M  V30 35 C 5.2303 -3.7746 0.0 0
M  V30 36 O 6.5379 -3.0197 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 35 36
M  V30 36 1 10 11
M  V30 37 1 21 24
M  V30 38 1 23 25
M  V30 39 1 34 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^PFH@HDLBIlP@cIIChdliEELdelmHhTmHhUttMBbmP@UP@@AUP@PAAiP@@ !Bc|hVXBC~o^\BjCtHHGxBz@HHHGzBJ@PsaOROJleolLjiTCBUqCLxlzRtiKS`jcBUaKND}@HW`b`{CCtWXKyBywqW@@FBEp

>  <Molecule Name>
BTM00024

>  <Molecule Name 2>
BTM00024

>  <InChI>
InChI=1S/C29H28O6S/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(19-13-24)35-36(32,33)34/h4-19,30-31H,1-3H3,(H,32,33,34)

>  <InChiKey>
OUQJFFCAYIOZTH-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H28O6S

>  <Major_Isotope_Mass>
504.16066

>  <ALogP>
6.5324

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00024

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)C

>  <Precursor_InChI>
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

>  <Precursor_InChIKey>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2038

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.613 -0.7543 0.0 0
M  V30 2 O 1.8587 -2.0608 0.0 0
M  V30 3 O 3.3673 0.5521 0.0 0
M  V30 4 O 1.3065 0.0 0.0 0
M  V30 5 O 3.9195 -1.5086 0.0 0
M  V30 6 C 0.0 -0.7543 0.0 0
M  V30 7 C -1.3065 0.0 0.0 0
M  V30 8 C 0.0 -2.2629 0.0 0
M  V30 9 C -2.613 -0.7543 0.0 0
M  V30 10 C -1.3065 -3.0172 0.0 0
M  V30 11 C -2.613 -2.2629 0.0 0
M  V30 12 C -3.9195 -3.0172 0.0 0
M  V30 13 C -3.9195 -4.5259 0.0 0
M  V30 14 C -4.6738 -1.7107 0.0 0
M  V30 15 C -5.4281 -3.0172 0.0 0
M  V30 16 C -5.226 -5.2802 0.0 0
M  V30 17 C -2.613 -5.2802 0.0 0
M  V30 18 C -5.226 -6.7888 0.0 0
M  V30 19 C -2.699 -6.6112 0.0 0
M  V30 20 C -3.9195 -7.5431 0.0 0
M  V30 21 C -3.9195 -9.0518 0.0 0
M  V30 22 C -5.226 -9.8061 0.0 0
M  V30 23 C -2.613 -8.2975 0.0 0
M  V30 24 C -2.613 -9.8061 0.0 0
M  V30 25 C -6.5325 -9.0518 0.0 0
M  V30 26 C -5.226 -11.3147 0.0 0
M  V30 27 C -1.3065 -9.0518 0.0 0
M  V30 28 C -2.5672 -7.1603 0.0 0
M  V30 29 C -7.8391 -9.8061 0.0 0
M  V30 30 C -6.5325 -12.069 0.0 0
M  V30 31 C 0.0 -8.2975 0.0 0
M  V30 32 C -1.3065 -6.0345 0.0 0
M  V30 33 C -7.8391 -11.3147 0.0 0
M  V30 34 C 0.0 -6.7888 0.0 0
M  V30 35 O -9.1456 -12.069 0.0 0
M  V30 36 O 1.3065 -6.0345 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 2 29 33
M  V30 33 2 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 10 11
M  V30 37 1 19 20
M  V30 38 1 30 33
M  V30 39 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^PFH@HDLBD\P@cIIChdliEBeeHhiddmeHhee\C}BmP@UP@UP@@AP@@@@ !B\wbt~E_]rKvW_G\}_dCg?G\B_dAW`aWO?dB_ei?I}IoEs|WO}IlUs|CIoe|_JRkOCOaWO\a]XBd@R_x_Og}Tn@`CHBg~Wp

>  <Molecule Name>
BTM00025

>  <Molecule Name 2>
BTM00025

>  <InChI>
InChI=1S/C29H28O6S/c1-28(2,21-12-18-27(19-13-21)35-36(32,33)34)20-4-6-22(7-5-20)29(3,23-8-14-25(30)15-9-23)24-10-16-26(31)17-11-24/h4-19,30-31H,1-3H3,(H,32,33,34)

>  <InChiKey>
YOTWNGWVCOZCQC-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C(C2=CC=C(C=C2)OS(O)(=O)=O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H28O6S

>  <Major_Isotope_Mass>
504.16066

>  <ALogP>
6.5324

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00025

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C(C2=CC=C(C=C2)O)(C)C)C=C1)(C3=CC=C(C=C3)O)(C4=CC=C(C=C4)O)C

>  <Precursor_InChI>
InChI=1S/C29H28O3/c1-28(2,21-8-14-25(30)15-9-21)20-4-6-22(7-5-20)29(3,23-10-16-26(31)17-11-23)24-12-18-27(32)19-13-24/h4-19,30-32H,1-3H3

>  <Precursor_InChIKey>
WXYSZTISEJBRHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2038

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.2499 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 C 5.1961 -2.2499 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 C 5.1961 -6.7499 0.0 0
M  V30 13 C 7.7942 -6.75 0.0 0
M  V30 14 O 3.8971 1.5 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 6.4951 -7.5 0.0 0
M  V30 17 O 1.299 0.0 0.0 0
M  V30 18 O 6.4951 -9.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 O -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.2499 0.0 0
M  V30 22 C -2.598 -0.7499 0.0 0
M  V30 23 O 1.299 -3.0 0.0 0
M  V30 24 C -1.299 -2.9999 0.0 0
M  V30 25 C -3.8971 0.0 0.0 0
M  V30 26 C -2.598 -2.2499 0.0 0
M  V30 27 O -1.299 -4.4999 0.0 0
M  V30 28 O -3.8971 1.5 0.0 0
M  V30 29 O -5.1961 -0.7499 0.0 0
M  V30 30 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 13 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AK@hlfemcklbbbbbRtqRtRbfTRcaggTsPA@DEUUUMA@@@ !B?b@W`b`B_lCgoR`}?f@h@n\BUpJhPda|obAWOSx@EpHh`a_]?e?g`a\}_bBWoWx_yxHW`b`}EstWOP

>  <Molecule Name>
BTM00026

>  <Molecule Name 2>
BTM00026

>  <InChI>
InChI=1S/C19H18O11/c20-8-3-1-7(2-4-8)11(21)9-5-6-10(13(23)12(9)22)29-19-16(26)14(24)15(25)17(30-19)18(27)28/h1-6,14-17,19-20,22-26H,(H,27,28)

>  <InChiKey>
XRQFXSKFYHUSRP-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00026

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 1.0 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 6.9282 -1.5 0.0 0
M  V30 17 C 0.866 0.9999 0.0 0
M  V30 18 O 0.866 -1.9999 0.0 0
M  V30 19 O 7.7942 -2.0 0.0 0
M  V30 20 O 1.732 1.4999 0.0 0
M  V30 21 C 0.0 1.5 0.0 0
M  V30 22 C 1.732 2.5 0.0 0
M  V30 23 O -0.866 1.0 0.0 0
M  V30 24 C 0.0 2.4999 0.0 0
M  V30 25 C 2.598 2.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 O -0.866 3.0 0.0 0
M  V30 28 O 3.4641 2.4999 0.0 0
M  V30 29 O 2.598 4.0 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 13 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AKHdlfemcklbbbbbRtvRTJbfTRcaggTsPA@DEUUUMA@@@ !B@n_]ErB~gwxBypHWPj`}JCwgOU]`?`@~GwxBewqHOQ\}ErC~@e\__ctWORb}UpHWGwx__bA~OQ_]Ep

>  <Molecule Name>
BTM00027

>  <Molecule Name 2>
BTM00027

>  <InChI>
InChI=1S/C19H18O11/c20-8-3-1-7(2-4-8)11(22)9-5-6-10(21)16(12(9)23)29-19-15(26)13(24)14(25)17(30-19)18(27)28/h1-6,13-15,17,19-21,23-26H,(H,27,28)

>  <InChiKey>
BPANGGHSNSDUMQ-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00027

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 2.598 2.2499 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.7499 0.0 0
M  V30 7 C 1.299 1.4999 0.0 0
M  V30 8 C 2.598 3.7499 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 C 0.0 2.2499 0.0 0
M  V30 13 C 1.299 4.4999 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C 3.8971 -2.9999 0.0 0
M  V30 17 C 0.0 3.7499 0.0 0
M  V30 18 O 0.0 -2.2499 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 O 3.8971 -4.4999 0.0 0
M  V30 21 O -1.299 4.4999 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 O -1.299 1.4999 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -3.8971 0.0 0.0 0
M  V30 28 O 0.0 -5.25 0.0 0
M  V30 29 O -2.598 -5.25 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 16
M  V30 31 1 13 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AGHlbfemcklbbbbbRRftrRafTRga`WTsPA@EAUUUMA@@@ !B_c|woP`}Mwr~Owx?r@I~@M\}mwwHoSB}uwsW_Oy?L@JwoWx@MsvH_S]|BGrwoC^}_`A~@Gx?Mwpw?@

>  <Molecule Name>
BTM00028

>  <Molecule Name 2>
BTM00028

>  <InChI>
InChI=1S/C19H18O11/c20-8-3-1-7(2-4-8)11(22)9-5-6-10(21)12(23)16(9)29-19-15(26)13(24)14(25)17(30-19)18(27)28/h1-6,13-15,17,19-21,23-26H,(H,27,28)

>  <InChiKey>
KWKCHQJNMPMWKB-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1OC3OC(C(O)C(O)C3O)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00028

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.4999 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O 2.598 0.9999 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 C 0.0 2.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 O 2.598 3.0 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O 0.866 4.0 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 20 O -3.4641 -3.4999 0.0 0
M  V30 21 C -1.732 -3.4999 0.0 0
M  V30 22 C -3.4641 -4.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 C -1.732 -4.4999 0.0 0
M  V30 25 C -4.3301 -4.9999 0.0 0
M  V30 26 C -2.598 -4.9999 0.0 0
M  V30 27 O -0.866 -4.9999 0.0 0
M  V30 28 O -5.1961 -4.4999 0.0 0
M  V30 29 O -4.3301 -5.9999 0.0 0
M  V30 30 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 13 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AK@hlfemcklbbbbbRtqVTRbfTRcaggTsPA@DEUUUMA@@@ !Bo\bBRE?~`Kz}rCuHgY\BUxKH@``_og~APGx}b@Lw`da__cuW@c]__cuWOTb}M?qWWwy__dA~OU_]Up

>  <Molecule Name>
BTM00029

>  <Molecule Name 2>
BTM00029

>  <InChI>
InChI=1S/C19H18O11/c20-10-6-5-9(12(22)13(10)23)11(21)7-1-3-8(4-2-7)29-19-16(26)14(24)15(25)17(30-19)18(27)28/h1-6,14-17,19-20,22-26H,(H,27,28)

>  <InChiKey>
DYEYERUWPHKCHE-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C(C(=C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00029

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 12 14
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@HHpPRgU@DYIH]EEMCCDemVrUZ`bHX@H@@@ !BeX}oEb`}obC~Gz`}Usth@gz_EpI~grc]y{v~Gr`BJCw~XJaBRGp~@BbB

>  <Molecule Name>
BTM00030

>  <Molecule Name 2>
BTM00030

>  <InChI>
InChI=1S/C13H10O8S/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(12(9)17)21-22(18,19)20/h1-6,14-15,17H,(H,18,19,20)

>  <InChiKey>
SRILGWQQJIHXSR-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O8S

>  <Major_Isotope_Mass>
326.009638

>  <ALogP>
1.7718

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00030

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.5 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.5 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 3.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 O -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 O 2.598 -2.25 0.0 0
M  V30 16 C 1.299 -4.5 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 0.0 -5.25 0.0 0
M  V30 19 C 2.598 -6.75 0.0 0
M  V30 20 C 0.0 -6.75 0.0 0
M  V30 21 C 1.299 -7.5 0.0 0
M  V30 22 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 12 14
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@HHpPQgU@DYIH]EEMEGDemVrUZ`bHX@H@@@ !B{|dUtGx_J@HWO^\B_i~~HE\}JMwgoQ\B_i~~Gr`BJCw~XJaBRGp~@BbB

>  <Molecule Name>
BTM00031

>  <Molecule Name 2>
BTM00031

>  <InChI>
InChI=1S/C13H10O8S/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)12(17)13(9)21-22(18,19)20/h1-6,14-15,17H,(H,18,19,20)

>  <InChiKey>
WSYQQDAXBGKFMM-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1OS(O)(=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O8S

>  <Major_Isotope_Mass>
326.009638

>  <ALogP>
1.7718

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00031

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=C(C=C2)O)=CC=C(C(=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H

>  <Precursor_InChIKey>
ZRDYULMDEGRWRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 C -6.9282 -3.4999 0.0 0
M  V30 25 C -5.1961 -3.4999 0.0 0
M  V30 26 C -6.9282 -4.4999 0.0 0
M  V30 27 C -5.1961 -4.4999 0.0 0
M  V30 28 C -6.0621 -4.9999 0.0 0
M  V30 29 C -7.7942 -4.9999 0.0 0
M  V30 30 C -4.3301 -4.9999 0.0 0
M  V30 31 O -6.0621 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 33 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPA@@@DBNIMKGlbfbTTrVfbbjTRTRDTRJVvZjjj`Hb`@j`@@@ !BOwz}u{vH?Hc__kwpo]]}bOrHwwx?_`A~_Xc|b@KW@Gz}b@A~_]_|upA~?Hb}b@A~?Hc|b@A~oX`@_orH

>  <Molecule Name>
BTM00032

>  <Molecule Name 2>
BTM00032

>  <InChI>
InChI=1S/C23H28O8/c1-10-5-14(6-11(2)16(10)24)9-15-7-12(3)20(13(4)8-15)30-23-19(27)17(25)18(26)21(31-23)22(28)29/h5-8,17-19,21,23-27H,9H2,1-4H3,(H,28,29)

>  <InChiKey>
VBIBMLMNEGXBSD-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(CC2=CC(=C(O)C(=C2)C)C)C=C1C)C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28O8

>  <Major_Isotope_Mass>
432.178418

>  <ALogP>
3.6672

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00032

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(CC2=CC(=C(O)C(=C2)C)C)C=C1C)C

>  <Precursor_InChI>
InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3

>  <Precursor_InChIKey>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -2.598 -1.9999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0
M  V30 16 C -3.4641 -3.4999 0.0 0
M  V30 17 C -1.732 -3.4999 0.0 0
M  V30 18 C -3.4641 -4.4999 0.0 0
M  V30 19 C -1.732 -4.4999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 C -4.3301 -4.9999 0.0 0
M  V30 22 C -0.866 -4.9999 0.0 0
M  V30 23 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 11 13
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAR@HHpQh@cIIChhhjeDeDeFSeZ`Hb`@j@@@ !BmGos^x`BupJHoX`B_c~H_Wx@bGwWoWx?bKvH@gx@bKvH@hc|bKu~@Hb}b@H

>  <Molecule Name>
BTM00033

>  <Molecule Name 2>
BTM00033

>  <InChI>
InChI=1S/C17H20O5S/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(13(4)8-15)22-23(19,20)21/h5-8,18H,9H2,1-4H3,(H,19,20,21)

>  <InChiKey>
XAWYYJFUJHLQBF-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(CC2=CC(=C(O)C(=C2)C)C)C=C1C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20O5S

>  <Major_Isotope_Mass>
336.103145

>  <ALogP>
5.0766

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00033

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(CC2=CC(=C(O)C(=C2)C)C)C=C1C)C

>  <Precursor_InChI>
InChI=1S/C17H20O2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8,18-19H,9H2,1-4H3

>  <Precursor_InChIKey>
AZZWZMUXHALBCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6194 -0.7561 0.0 0
M  V30 2 C 1.3097 0.0 0.0 0
M  V30 3 O 1.3097 1.5123 0.0 0
M  V30 4 C 0.0 -0.7561 0.0 0
M  V30 5 O -1.3097 0.0 0.0 0
M  V30 6 C 0.0 -2.2684 0.0 0
M  V30 7 C -2.6194 -0.7561 0.0 0
M  V30 8 O 1.3097 -3.0246 0.0 0
M  V30 9 C -1.3097 -3.0246 0.0 0
M  V30 10 O -3.9291 0.0 0.0 0
M  V30 11 C -2.6194 -2.2684 0.0 0
M  V30 12 O -1.3097 -4.5369 0.0 0
M  V30 13 C -5.2388 -0.7561 0.0 0
M  V30 14 O -3.9291 -3.0246 0.0 0
M  V30 15 C -6.5485 0.0 0.0 0
M  V30 16 C -5.2388 -2.2684 0.0 0
M  V30 17 C -7.8582 -0.7561 0.0 0
M  V30 18 C -6.5485 -2.8356 0.0 0
M  V30 19 C -7.8582 -2.2684 0.0 0
M  V30 20 C -9.168 -3.0246 0.0 0
M  V30 21 C -10.4777 -2.2684 0.0 0
M  V30 22 C -7.8582 -3.7808 0.0 0
M  V30 23 C -9.168 -4.5369 0.0 0
M  V30 24 C -10.4777 -0.7561 0.0 0
M  V30 25 C -11.7874 -3.0246 0.0 0
M  V30 26 C -7.8582 -5.2931 0.0 0
M  V30 27 C -6.5485 -3.4027 0.0 0
M  V30 28 C -11.7874 0.0 0.0 0
M  V30 29 C -13.0971 -2.2684 0.0 0
M  V30 30 C -6.5485 -6.0493 0.0 0
M  V30 31 C -5.2388 -3.7808 0.0 0
M  V30 32 C -13.0971 -0.7561 0.0 0
M  V30 33 C -5.2388 -5.2931 0.0 0
M  V30 34 O -14.4068 0.0 0.0 0
M  V30 35 O -3.9291 -6.0493 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 2 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 18 19
M  V30 37 1 29 32
M  V30 38 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPI@@@DBNIMKHTTfyYm^uvf[U_QEHdcog`Vjjjh@Jh@@@j@@@@ !BbCvH_Gx?u{vHO_y?bGr~O}\}bCvHO]]|_c?wo_x@e?pO?Ox@MxHK^GPxu?tjxA~iPLeUTGMxJsat~CRX_|fUHONxMG`

>  <Molecule Name>
BTM00034

>  <Molecule Name 2>
BTM00034

>  <InChI>
InChI=1S/C26H26O9/c1-26(14-2-8-17(27)9-3-14,15-4-10-18(28)11-5-15)16-6-12-19(13-7-16)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h2-13,20-23,25,27-31H,1H3,(H,32,33)

>  <InChiKey>
WSQHCULYNUUQRF-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C=3C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H26O9

>  <Major_Isotope_Mass>
482.157682

>  <ALogP>
3.0726

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00034

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C=3C=CC(O)=CC3)C

>  <Precursor_InChI>
InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3

>  <Precursor_InChIKey>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.1255

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6207 -0.7565 0.0 0
M  V30 2 O 1.8642 -2.0669 0.0 0
M  V30 3 O 3.3773 0.5538 0.0 0
M  V30 4 O 1.3103 0.0 0.0 0
M  V30 5 O 3.9311 -1.5131 0.0 0
M  V30 6 C 0.0 -0.7565 0.0 0
M  V30 7 C -1.3103 0.0 0.0 0
M  V30 8 C 0.0 -2.2696 0.0 0
M  V30 9 C -2.6207 -0.7565 0.0 0
M  V30 10 C -1.4061 -2.8577 0.0 0
M  V30 11 C -2.6207 -2.2696 0.0 0
M  V30 12 C -3.9311 -3.0262 0.0 0
M  V30 13 C -5.2415 -2.2696 0.0 0
M  V30 14 C -2.6207 -3.7827 0.0 0
M  V30 15 C -3.9311 -4.5393 0.0 0
M  V30 16 C -5.2415 -0.7565 0.0 0
M  V30 17 C -6.5519 -3.0262 0.0 0
M  V30 18 C -2.6207 -5.2958 0.0 0
M  V30 19 C -1.0501 -3.3005 0.0 0
M  V30 20 C -6.5519 0.0 0.0 0
M  V30 21 C -7.8623 -2.2696 0.0 0
M  V30 22 C -1.3103 -6.0524 0.0 0
M  V30 23 C 0.0 -3.7827 0.0 0
M  V30 24 C -7.8623 -0.7565 0.0 0
M  V30 25 C 0.0 -5.2958 0.0 0
M  V30 26 O -9.1727 0.0 0.0 0
M  V30 27 O 1.3103 -6.0524 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 10 11
M  V30 28 1 21 24
M  V30 29 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@r@HHpRZpAFRRGQIYRJJYIKYRTWkQkT@ET@@@T@@@ !B?c}_rQW`PJe_yllGeQ@_yg}VeQA_em_|JnB~Owx@esu@EoLDepKw?LiPJlCwOPnXuwqJD@

>  <Molecule Name>
BTM00035

>  <Molecule Name 2>
BTM00035

>  <InChI>
InChI=1S/C20H18O6S/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(13-7-16)26-27(23,24)25/h2-13,21-22H,1H3,(H,23,24,25)

>  <InChiKey>
FVGLPYQMCHIGQD-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C=3C=CC(OS(O)(=O)=O)=CC3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O6S

>  <Major_Isotope_Mass>
386.082409

>  <ALogP>
4.482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00035

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C=3C=CC(O)=CC3)C

>  <Precursor_InChI>
InChI=1S/C20H18O3/c1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16/h2-13,21-23H,1H3

>  <Precursor_InChIKey>
BRPSWMCDEYMRPE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.1255

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.62 -0.7563 0.0 0
M  V30 2 C 1.31 0.0 0.0 0
M  V30 3 O 1.31 1.5126 0.0 0
M  V30 4 C 0.0 -0.7563 0.0 0
M  V30 5 O -1.31 0.0 0.0 0
M  V30 6 C 0.0 -2.2689 0.0 0
M  V30 7 C -2.62 -0.7563 0.0 0
M  V30 8 O 1.31 -3.0253 0.0 0
M  V30 9 C -1.31 -3.0253 0.0 0
M  V30 10 O -3.93 0.0 0.0 0
M  V30 11 C -2.62 -2.2689 0.0 0
M  V30 12 O -1.31 -4.5379 0.0 0
M  V30 13 C -5.24 -0.7563 0.0 0
M  V30 14 O -3.93 -3.0253 0.0 0
M  V30 15 C -6.55 0.0 0.0 0
M  V30 16 C -5.24 -2.2689 0.0 0
M  V30 17 C -7.86 -0.7563 0.0 0
M  V30 18 C -6.55 -2.8362 0.0 0
M  V30 19 C -7.86 -2.2689 0.0 0
M  V30 20 C -9.17 -3.0253 0.0 0
M  V30 21 C -10.48 -2.2689 0.0 0
M  V30 22 C -7.86 -3.7816 0.0 0
M  V30 23 C -9.17 -4.5379 0.0 0
M  V30 24 C -10.48 -0.7563 0.0 0
M  V30 25 C -11.79 -3.0253 0.0 0
M  V30 26 C -7.86 -5.2943 0.0 0
M  V30 27 C -6.55 -3.4034 0.0 0
M  V30 28 C -11.79 0.0 0.0 0
M  V30 29 C -13.1 -2.2689 0.0 0
M  V30 30 C -6.55 -6.0506 0.0 0
M  V30 31 C -5.24 -3.7816 0.0 0
M  V30 32 C -13.1 -0.7563 0.0 0
M  V30 33 C -5.24 -5.2943 0.0 0
M  V30 34 O -14.41 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 28 32
M  V30 32 2 30 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 18 19
M  V30 36 1 29 32
M  V30 37 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPA@@@DBNIMKHTfyYm^uvf[U_DTbRN~^AZjjj`@j`@@B`@@@ !BEsu~Gq\B_bCgwY\B_a~W`gx`y}tWORbBEpJ~@Bc]ZDIHoBc]j@I`yljO?bCtvvhptsn`R^AVPJ[Jc|jObaB`RZBV

>  <Molecule Name>
BTM00036

>  <Molecule Name 2>
BTM00036

>  <InChI>
InChI=1S/C26H26O8/c1-26(15-5-3-2-4-6-15,16-7-11-18(27)12-8-16)17-9-13-19(14-10-17)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h2-14,20-23,25,27-30H,1H3,(H,31,32)

>  <InChiKey>
LBPPIQVDLQFLJB-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC2)(C)C4=CC=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H26O8

>  <Major_Isotope_Mass>
466.162768

>  <ALogP>
3.2126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00036

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOWWYDCFAISREI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3

>  <Precursor_InChIKey>
VOWWYDCFAISREI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6216 -0.7567 0.0 0
M  V30 2 O 1.8648 -2.0675 0.0 0
M  V30 3 O 3.3783 0.554 0.0 0
M  V30 4 O 1.3108 0.0 0.0 0
M  V30 5 O 3.9324 -1.5135 0.0 0
M  V30 6 C 0.0 -0.7567 0.0 0
M  V30 7 C -1.3108 0.0 0.0 0
M  V30 8 C 0.0 -2.2703 0.0 0
M  V30 9 C -2.6216 -0.7567 0.0 0
M  V30 10 C -1.4066 -2.8586 0.0 0
M  V30 11 C -2.6216 -2.2703 0.0 0
M  V30 12 C -3.9324 -3.0271 0.0 0 CFG=2
M  V30 13 C -5.2432 -2.2703 0.0 0
M  V30 14 C -2.6216 -3.7839 0.0 0
M  V30 15 C -3.9324 -4.5407 0.0 0
M  V30 16 C -5.2432 -0.7567 0.0 0
M  V30 17 C -6.554 -3.0271 0.0 0
M  V30 18 C -2.6216 -5.2975 0.0 0
M  V30 19 C -1.0504 -3.3015 0.0 0
M  V30 20 C -6.554 0.0 0.0 0
M  V30 21 C -7.8648 -2.2703 0.0 0
M  V30 22 C -1.3108 -6.0543 0.0 0
M  V30 23 C 0.0 -3.7839 0.0 0
M  V30 24 C -7.8648 -0.7567 0.0 0
M  V30 25 C 0.0 -5.2975 0.0 0
M  V30 26 O -9.1756 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 10 11
M  V30 27 1 21 24
M  V30 28 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAR@HHpRX@cIIChdliEELdemIQ^mFmP@UP@@A@PuP@ !BW~Z~@DBVUR}JDONXPAYJTLk@PA[JxHb}Wy[~@Gx?r@IUDGO{rKvpoU~VWyZp?GO{RGt

>  <Molecule Name>
BTM00037

>  <Molecule Name 2>
BTM00037

>  <InChI>
InChI=1S/C20H18O5S/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(14-10-17)25-26(22,23)24/h2-14,21H,1H3,(H,22,23,24)

>  <InChiKey>
LPGNXZQKXFYTFR-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OS(O)(=O)=O)=CC2)(C)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O5S

>  <Major_Isotope_Mass>
370.087495

>  <ALogP>
4.622

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00037

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOWWYDCFAISREI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C20H18O2/c1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17/h2-14,21-22H,1H3

>  <Precursor_InChIKey>
VOWWYDCFAISREI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.6961 -0.6339 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 F 6.0621 -1.0 0.0 0
M  V30 4 F 5.7876 -2.5245 0.0 0
M  V30 5 C 4.3301 -1.9999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 5.1961 -2.5 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 5.1961 -3.5 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 F 5.5131 -3.0 0.0 0
M  V30 14 F 4.3301 -4.0 0.0 0
M  V30 15 F 3.3301 -2.9999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 6.0621 -4.0 0.0 0
M  V30 19 C 6.9282 -2.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 6.9282 -3.5 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 O 7.7942 -4.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 17 20
M  V30 36 1 19 21
M  V30 37 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPAF@Jfamo`XTPIABPpdCIBrP\dLbdLbbbdRRnrVbTTrbBrRJN^jj`Bh@Bjjjf``@@ !B~JJHUnig?o@@KM]IiVaxkPFHhuQEi}\v?oBHU`PRnDJWbW\iocCeewabuxe~|Onb~NI~|Gam_gA{Xocb^FI{[W{p_o@

>  <Molecule Name>
BTM00038

>  <Molecule Name 2>
BTM00038

>  <InChI>
InChI=1S/C21H18F6O8/c22-20(23,24)19(21(25,26)27,9-1-5-11(28)6-2-9)10-3-7-12(8-4-10)34-18-15(31)13(29)14(30)16(35-18)17(32)33/h1-8,13-16,18,28-31H,(H,32,33)

>  <InChiKey>
UFFJVOVWHMUYPR-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC2)(C(F)(F)F)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18F6O8

>  <Major_Isotope_Mass>
512.090587

>  <ALogP>
3.0926

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00038

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C(F)(F)F)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

>  <Precursor_InChIKey>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.0584

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -1.732 -2.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 F -1.1405 -1.4754 0.0 0
M  V30 19 F -0.866 -2.9999 0.0 0
M  V30 20 F -2.2354 -3.4413 0.0 0
M  V30 21 F -1.5858 -3.0457 0.0 0
M  V30 22 F -2.598 -3.9999 0.0 0
M  V30 23 F -3.598 -2.9999 0.0 0
M  V30 24 C -4.3301 0.0 0.0 0
M  V30 25 C -5.1961 -1.4999 0.0 0
M  V30 26 C -5.1961 -0.4999 0.0 0
M  V30 27 O -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 10 11
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAS`HHpQX@bL`fPsHEdJrCY@hbHKHQDqHaHRHRHQArRasVh@JhJj`H@@@ !BQ}Z~fEbvQ[mZ~OvtVC[ZaChxVCXJ@FRM_iaGmg{GEMIktckxVOFE~G{GQpdTc\RMqMKdSP

>  <Molecule Name>
BTM00039

>  <Molecule Name 2>
BTM00039

>  <InChI>
InChI=1S/C15H10F6O5S/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(8-4-10)26-27(23,24)25/h1-8,22H,(H,23,24,25)

>  <InChiKey>
FPVYWHKBOZCLNC-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OS(O)(=O)=O)=CC2)(C(F)(F)F)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10F6O5S

>  <Major_Isotope_Mass>
416.015314

>  <ALogP>
4.502

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00039

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(C(F)(F)F)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H

>  <Precursor_InChIKey>
ZFVMWEVVKGLCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.0584

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.3229 -0.4315 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -0.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 C -5.0711 -0.6249 0.0 0
M  V30 25 C -6.9282 -0.4999 0.0 0
M  V30 26 C -7.7942 -1.9999 0.0 0
M  V30 27 C -6.9282 -3.4999 0.0 0
M  V30 28 C -5.1961 0.5 0.0 0
M  V30 29 C -6.9282 0.5 0.0 0
M  V30 30 C -7.7942 -2.9999 0.0 0
M  V30 31 C -8.2942 -1.1339 0.0 0
M  V30 32 C -8.7942 -2.0 0.0 0
M  V30 33 C -6.9282 -4.4999 0.0 0
M  V30 34 C -6.0621 1.0 0.0 0
M  V30 35 O -6.0621 2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 18 19
M  V30 37 1 27 30
M  V30 38 1 29 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPA@@@DBNIMKD\bfbTTrVfRrdTRRTbWDTbRVnNaZjjj`@j`hJhh`@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKyI{ze`tNVOeXQSaORD}Bdob]?PySnL`bcPy_`KJV|

>  <Molecule Name>
BTM00040

>  <Molecule Name 2>
BTM00040

>  <InChI>
InChI=1S/C27H34O8/c1-15-12-26(2,3)14-27(13-15,16-4-8-18(28)9-5-16)17-6-10-19(11-7-17)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h4-11,15,20-23,25,28-31H,12-14H2,1-3H3,(H,32,33)

>  <InChiKey>
GEJHRGCHZHFFAE-UHFFFAOYSA-N

>  <SMILES>
CC1CC(C)(C)CC(C1)(C=2C=CC(=CC2)O)C=3C=CC(=CC3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34O8

>  <Major_Isotope_Mass>
486.225368

>  <ALogP>
2.7878

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00040

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UMPGNGRIGSEMTC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(C)(C)CC(C1)(C=2C=CC(=CC2)O)C=3C=CC(=CC3)O

>  <Precursor_InChI>
InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3

>  <Precursor_InChIKey>
UMPGNGRIGSEMTC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6243 -0.7575 0.0 0
M  V30 2 O 1.8667 -2.0697 0.0 0
M  V30 3 O 3.3819 0.5545 0.0 0
M  V30 4 O 1.3121 0.0 0.0 0
M  V30 5 O 3.9365 -1.5151 0.0 0
M  V30 6 C 0.0 -0.7575 0.0 0
M  V30 7 C -1.3121 0.0 0.0 0
M  V30 8 C 0.0 -2.2727 0.0 0
M  V30 9 C -2.6243 -0.7575 0.0 0
M  V30 10 C -1.3838 -2.855 0.0 0
M  V30 11 C -2.6243 -2.2727 0.0 0
M  V30 12 C -3.9365 -3.0303 0.0 0
M  V30 13 C -2.6243 -3.7879 0.0 0
M  V30 14 C -5.2487 -2.2727 0.0 0
M  V30 15 C -3.9365 -4.5455 0.0 0
M  V30 16 C -2.6243 -5.3031 0.0 0
M  V30 17 C -1.1687 -3.3809 0.0 0
M  V30 18 C -6.5608 -3.0303 0.0 0
M  V30 19 C -5.2487 -5.3031 0.0 0
M  V30 20 C -1.3121 -6.0606 0.0 0
M  V30 21 C 0.0 -3.7879 0.0 0
M  V30 22 C -6.5608 -4.5455 0.0 0
M  V30 23 C -7.3184 -1.7181 0.0 0
M  V30 24 C -8.076 -3.0303 0.0 0
M  V30 25 C -5.2487 -6.8182 0.0 0
M  V30 26 C 0.0 -5.3031 0.0 0
M  V30 27 O 1.3121 -6.0606 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 26 27
M  V30 27 1 10 11
M  V30 28 1 19 22
M  V30 29 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwAR@HHpQX@cIIChdliEDdeHeyJSTluj@BjB`jbH@@ !BRGuUKu?fMG`K^zj_Wq[sNpmGWq[s~?NxbCwWO\hPGre~Owx?LwcKNM\}PA[JK}\}_tesN@

>  <Molecule Name>
BTM00041

>  <Molecule Name 2>
BTM00041

>  <InChI>
InChI=1S/C21H26O5S/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(11-7-17)26-27(23,24)25/h4-11,15,22H,12-14H2,1-3H3,(H,23,24,25)

>  <InChiKey>
WRHKXZZQJSJGHS-UHFFFAOYSA-N

>  <SMILES>
CC1CC(C)(C)CC(C1)(C=2C=CC(=CC2)O)C=3C=CC(=CC3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26O5S

>  <Major_Isotope_Mass>
390.150095

>  <ALogP>
4.1972

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00041

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UMPGNGRIGSEMTC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(C)(C)CC(C1)(C=2C=CC(=CC2)O)C=3C=CC(=CC3)O

>  <Precursor_InChI>
InChI=1S/C21H26O2/c1-15-12-20(2,3)14-21(13-15,16-4-8-18(22)9-5-16)17-6-10-19(23)11-7-17/h4-11,15,22-23H,12-14H2,1-3H3

>  <Precursor_InChIKey>
UMPGNGRIGSEMTC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6342 -0.7604 0.0 0
M  V30 2 C 1.3171 0.0 0.0 0
M  V30 3 O 1.3171 1.5208 0.0 0
M  V30 4 C 0.0 -0.7604 0.0 0
M  V30 5 O -1.3171 0.0 0.0 0
M  V30 6 C 0.0 -2.2813 0.0 0
M  V30 7 C -2.6342 -0.7604 0.0 0
M  V30 8 O 1.3171 -3.0417 0.0 0
M  V30 9 C -1.3171 -3.0417 0.0 0
M  V30 10 O -3.9513 0.0 0.0 0
M  V30 11 C -2.6342 -2.2813 0.0 0
M  V30 12 O -1.3171 -4.5626 0.0 0
M  V30 13 C -5.2685 -0.7604 0.0 0
M  V30 14 O -3.9513 -3.0417 0.0 0
M  V30 15 C -6.5856 0.0 0.0 0
M  V30 16 C -5.2685 -2.2813 0.0 0
M  V30 17 C -7.9027 -0.7604 0.0 0
M  V30 18 C -6.5856 -2.8516 0.0 0
M  V30 19 C -7.9027 -2.2813 0.0 0
M  V30 20 C -9.2198 -3.0417 0.0 0
M  V30 21 C -10.537 -2.2813 0.0 0
M  V30 22 C -7.9027 -3.8022 0.0 0
M  V30 23 C -9.2198 -4.5626 0.0 0
M  V30 24 C -10.537 -0.7604 0.0 0
M  V30 25 C -11.8541 -3.0417 0.0 0
M  V30 26 C -7.7127 -5.2993 0.0 0
M  V30 27 C -6.5856 -3.4219 0.0 0
M  V30 28 C -10.537 -5.323 0.0 0
M  V30 29 C -8.2829 -5.323 0.0 0
M  V30 30 C -11.8541 0.0 0.0 0
M  V30 31 C -13.1712 -2.2813 0.0 0
M  V30 32 C -6.5856 -6.0835 0.0 0
M  V30 33 C -5.2685 -3.8022 0.0 0
M  V30 34 C -10.537 -6.8439 0.0 0
M  V30 35 C -7.9027 -6.8439 0.0 0
M  V30 36 C -13.1712 -0.7604 0.0 0
M  V30 37 C -5.2685 -5.323 0.0 0
M  V30 38 C -9.2198 -7.6044 0.0 0
M  V30 39 O -14.4883 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 28 34
M  V30 34 2 29 35
M  V30 35 2 30 36
M  V30 36 2 32 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 9 11
M  V30 40 1 18 19
M  V30 41 1 31 36
M  V30 42 1 33 37
M  V30 43 1 35 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]PA@@@DBNIMKFTfyYm^uvfYeUW|QRII{DDeFejjjj@Bj@@@@@h@@@@ !BEpHWOWx`J@Kg`ky@Esw~pBbByxHW`b`}_b@H@kx_ZMtHw[x_JMvh?OS[tslhwPE`yX}`yn}Vrh}hPdb|}Motv}L{tsn~@FCfrh|h``

>  <Molecule Name>
BTM00042

>  <Molecule Name 2>
BTM00042

>  <InChI>
InChI=1S/C31H28O8/c32-23-15-11-21(12-16-23)31(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(18-14-22)38-30-27(35)25(33)26(34)28(39-30)29(36)37/h1-18,25-28,30,32-35H,(H,36,37)

>  <InChiKey>
MGEZNWHFVRDOBB-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C2=CC=C(O)C=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H28O8

>  <Major_Isotope_Mass>
528.178418

>  <ALogP>
4.2448

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00042

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BATCUENAARTUKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C2=CC=C(O)C=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1

>  <Precursor_InChI>
InChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H

>  <Precursor_InChIKey>
BATCUENAARTUKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6393 -0.7619 0.0 0
M  V30 2 O 1.8774 -2.0816 0.0 0
M  V30 3 O 3.4012 0.5577 0.0 0
M  V30 4 O 1.3196 0.0 0.0 0
M  V30 5 O 3.959 -1.5238 0.0 0
M  V30 6 C 0.0 -0.7619 0.0 0
M  V30 7 C -1.3196 0.0 0.0 0
M  V30 8 C 0.0 -2.2857 0.0 0
M  V30 9 C -2.6393 -0.7619 0.0 0
M  V30 10 C -1.4161 -2.8779 0.0 0
M  V30 11 C -2.6393 -2.2857 0.0 0
M  V30 12 C -3.959 -3.0476 0.0 0
M  V30 13 C -5.2787 -2.2857 0.0 0
M  V30 14 C -2.6393 -3.8096 0.0 0
M  V30 15 C -3.959 -4.5715 0.0 0
M  V30 16 C -5.2787 -0.7619 0.0 0
M  V30 17 C -6.5984 -3.0476 0.0 0
M  V30 18 C -2.4489 -5.3096 0.0 0
M  V30 19 C -1.0575 -3.3239 0.0 0
M  V30 20 C -5.2787 -5.3334 0.0 0
M  V30 21 C -3.0203 -5.3334 0.0 0
M  V30 22 C -6.5984 0.0 0.0 0
M  V30 23 C -7.9181 -2.2857 0.0 0
M  V30 24 C -1.3196 -6.0953 0.0 0
M  V30 25 C 0.0 -3.8096 0.0 0
M  V30 26 C -5.2787 -6.8572 0.0 0
M  V30 27 C -2.6393 -6.8572 0.0 0
M  V30 28 C -7.9181 -0.7619 0.0 0
M  V30 29 C 0.0 -5.3334 0.0 0
M  V30 30 C -3.959 -7.6192 0.0 0
M  V30 31 O -9.2378 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 1 10 11
M  V30 32 1 23 28
M  V30 33 1 25 29
M  V30 34 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodPJH@HDLBG`@cIIChdliEEEDddemiEFmacekej@Bj@@@@@`@@@ !B]Gosny]|RHIWwPE?U?rWWS\CU?qWO[y_GrfUdE\}rEws~AWO]Gb_eox_Og|_JQ|ieYBUd@`CE\~_eoy_

>  <Molecule Name>
BTM00043

>  <Molecule Name 2>
BTM00043

>  <InChI>
InChI=1S/C25H20O5S/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(18-14-22)30-31(27,28)29/h1-18,26H,(H,27,28,29)

>  <InChiKey>
VCVBJHVZXVIUEW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C2=CC=C(O)C=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H20O5S

>  <Major_Isotope_Mass>
432.103145

>  <ALogP>
5.6542

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00043

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BATCUENAARTUKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C2=CC=C(O)C=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C1

>  <Precursor_InChI>
InChI=1S/C25H20O2/c26-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(27)18-14-22/h1-18,26-27H

>  <Precursor_InChIKey>
BATCUENAARTUKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 O 1.299 -3.0 0.0 0
M  V30 11 C 3.8971 -3.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 1.299 -4.5 0.0 0
M  V30 16 C 5.1961 -2.25 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 O 0.0 -5.25 0.0 0
M  V30 19 C 2.598 -5.25 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 21 C 0.0 -6.75 0.0 0
M  V30 22 O 3.8971 -4.5 0.0 0
M  V30 23 C 2.598 -6.75 0.0 0
M  V30 24 C -1.299 -7.5 0.0 0
M  V30 25 C 1.299 -7.5 0.0 0
M  V30 26 O 3.8971 -7.5 0.0 0
M  V30 27 O -2.598 -6.75 0.0 0
M  V30 28 O -1.299 -9.0 0.0 0
M  V30 29 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 16
M  V30 30 1 14 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@j@HHeGMYkv\@QddabbbRRvfRffTVoVBtZt@PAAUUTtD@@ !B\{bt^M^}bGwW?Gx?_c~H@gx@u{wWoXa}bGwW?Gx?bOrwoWz@bGwW?Hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM00044

>  <Molecule Name 2>
BTM00044

>  <InChI>
InChI=1S/C18H18O10S/c19-9-5-7-10(8-6-9)29(25,26)12-4-2-1-3-11(12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

>  <InChiKey>
VVRPUAJIEYQUCP-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)O)S(C=2C(=CC=CC2)OC3OC(C(O)C(O)C3O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O10S

>  <Major_Isotope_Mass>
426.062068

>  <ALogP>
0.6778

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00044

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LROZSPADHSXFJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)O)S(C=2C(=CC=CC2)O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H

>  <Precursor_InChIKey>
LROZSPADHSXFJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 O 1.299 -3.0 0.0 0
M  V30 11 C 3.8971 -3.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 O -3.8971 -3.0 0.0 0
M  V30 18 C -3.8971 -4.5 0.0 0
M  V30 19 O -5.1961 -5.25 0.0 0
M  V30 20 C -2.598 -5.25 0.0 0
M  V30 21 C -5.1961 -6.75 0.0 0
M  V30 22 O -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -6.75 0.0 0
M  V30 24 C -6.4951 -7.5 0.0 0
M  V30 25 C -3.8971 -7.5 0.0 0
M  V30 26 O -1.299 -7.5 0.0 0
M  V30 27 O -7.7942 -6.75 0.0 0
M  V30 28 O -6.4951 -9.0 0.0 0
M  V30 29 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 15
M  V30 30 1 14 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@j@HHdEMYkv\@QddabbbRvJTRbfTVgV|tZt@P@EUUTtD@@ !Bl?at~E\}rKuW?Gy__m}H@gy@UsuWO\b}rKu~Wt`BrKuH@kx@rCuH?Gy_bOq~PL`}RCuW?Dc|rOp

>  <Molecule Name>
BTM00045

>  <Molecule Name 2>
BTM00045

>  <InChI>
InChI=1S/C18H18O10S/c19-11-3-1-2-4-12(11)29(25,26)10-7-5-9(6-8-10)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

>  <InChiKey>
XWKKXZYLPXMFEG-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)S(C=3C(=CC=CC3)O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O10S

>  <Major_Isotope_Mass>
426.062068

>  <ALogP>
0.6778

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00045

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LROZSPADHSXFJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)O)S(C=2C(=CC=CC2)O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H

>  <Precursor_InChIKey>
LROZSPADHSXFJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 -3.0 0.0 0
M  V30 21 C -9.0932 -4.5 0.0 0
M  V30 22 C -9.8432 -1.7009 0.0 0
M  V30 23 C -10.5932 -3.0 0.0 0
M  V30 24 C -10.3923 -5.25 0.0 0
M  V30 25 C -7.7942 -5.25 0.0 0
M  V30 26 O -11.6913 -4.5 0.0 0
M  V30 27 C -10.3923 -6.75 0.0 0
M  V30 28 C -7.7942 -6.75 0.0 0
M  V30 29 C -9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 9 11
M  V30 30 1 18 19
M  V30 31 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@H@@HIrVkSrJZIQSIZYKJQPqXRhiv]jjjj@BjB@`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO?Ox@M?rK^M]}mC`jxE~iPNZK^HmxWzd

>  <Molecule Name>
BTM00046

>  <Molecule Name 2>
BTM00046

>  <InChI>
InChI=1S/C21H24O8/c1-21(2,13-5-3-4-6-14(13)22)11-7-9-12(10-8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)

>  <InChiKey>
OCCVIDIPXWNEFY-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O8

>  <Major_Isotope_Mass>
404.147118

>  <ALogP>
2.053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00046

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -3.0 0.0 0
M  V30 20 C -7.7942 -2.25 0.0 0
M  V30 21 C -7.7942 2.25 0.0 0
M  V30 22 C -4.9952 1.4999 0.0 0
M  V30 23 C -5.7452 2.799 0.0 0
M  V30 24 C -7.7942 3.75 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -9.0932 4.5 0.0 0
M  V30 27 C -10.3923 2.25 0.0 0
M  V30 28 C -10.3923 3.75 0.0 0
M  V30 29 O -11.6913 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 30 1 19 20
M  V30 31 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@H@@HIrVkGrJZIQSIZZIJPpiXRdyWmjjjj@`j@B`@@ !BUsvW?Oy_rGvWwWx?e?pAw|b}e}uWOT`B?e?Ho[z@R@I~Wt`BodC@ee\}Jl?t^rkPhMX@yoK`pEX

>  <Molecule Name>
BTM00047

>  <Molecule Name 2>
BTM00047

>  <InChI>
InChI=1S/C21H24O8/c1-21(2,11-7-9-12(22)10-8-11)13-5-3-4-6-14(13)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)

>  <InChiKey>
OOPMUKZFEMSZPC-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=CC=C1)C(C)(C3=CC=C(C=C3)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O8

>  <Major_Isotope_Mass>
404.147118

>  <ALogP>
2.053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00047

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.8971 -3.0 0.0 0
M  V30 13 C -3.8971 -4.5 0.0 0
M  V30 14 C -4.647 -1.7009 0.0 0
M  V30 15 C -5.397 -3.0 0.0 0
M  V30 16 C -5.1961 -5.25 0.0 0
M  V30 17 C -2.598 -5.25 0.0 0
M  V30 18 O -6.4952 -4.5 0.0 0
M  V30 19 C -5.1961 -6.75 0.0 0
M  V30 20 C -2.598 -6.75 0.0 0
M  V30 21 C -3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 10 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAR@HHpRH@cIIChdliECEiJrUZ`@j``@@@ !Bjj|ww[NxPEY_R[Uo\{`_R[}i\{a_JWx@u{wJK}_|bOsWoWx@_`BH?@

>  <Molecule Name>
BTM00048

>  <Molecule Name 2>
BTM00048

>  <InChI>
InChI=1S/C15H16O5S/c1-15(2,13-5-3-4-6-14(13)16)11-7-9-12(10-8-11)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)

>  <InChiKey>
HUNPMQJVYFJRIH-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O5S

>  <Major_Isotope_Mass>
308.071845

>  <ALogP>
3.4624

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00048

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C -2.598 -2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C 0.2009 1.4999 0.0 0
M  V30 15 C -0.549 2.799 0.0 0
M  V30 16 C -2.598 3.75 0.0 0
M  V30 17 C -3.8971 1.5 0.0 0
M  V30 18 C -3.8971 4.5 0.0 0
M  V30 19 C -5.1961 2.25 0.0 0
M  V30 20 C -5.1961 3.75 0.0 0
M  V30 21 O -6.4952 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 11 12
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAR@HHpPh@cIIChhdiCBeeZSeZ`HJ`@`@@ !B]Oas~Db}U{uH?Db}_hAH@g{_R@I~`L@VU{wJs?Q{JmB`U`Af|nC@U`

>  <Molecule Name>
BTM00049

>  <Molecule Name 2>
BTM00049

>  <InChI>
InChI=1S/C15H16O5S/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)

>  <InChiKey>
FKNJIAYIIFZILF-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O5S

>  <Major_Isotope_Mass>
308.071845

>  <ALogP>
3.4624

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00049

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)C(C)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C15H16O2/c1-15(2,11-7-9-12(16)10-8-11)13-5-3-4-6-14(13)17/h3-10,16-17H,1-2H3

>  <Precursor_InChIKey>
MLCQXUZZAXKTSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.115

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.2499 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 C 5.1961 -2.2499 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 5.1961 -6.7499 0.0 0
M  V30 12 C 7.7942 -6.75 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 6.4951 -7.5 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 O 6.4951 -9.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 O -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.2499 0.0 0
M  V30 25 O -1.299 -4.4999 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.7499 0.0 0
M  V30 28 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 10 13
M  V30 29 1 12 14
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@N}DhykvdsLjokrs[LcZmWkP@@AUUUSPP@@ !Boe}HwY^}oe~h?E^BOa|hwWC]Eutw`w@B?g}HOU_]RHJ~@Lc]ROq~Wxa|_dCHwTc]U?qH?Dc|

>  <Molecule Name>
BTM00050

>  <Molecule Name 2>
BTM00050

>  <InChI>
InChI=1S/C19H18O9/c20-11-5-1-9(2-6-11)13(21)10-3-7-12(8-4-10)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19-20,22-24H,(H,25,26)

>  <InChiKey>
IVJUXCCYYZDJMG-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
0.8972

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00050

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)=O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

>  <Precursor_InChIKey>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 O -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -3.4641 -3.4999 0.0 0
M  V30 16 C -1.732 -3.4999 0.0 0
M  V30 17 C -3.4641 -4.4999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 10 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@r@HHpPvPAFRRGQIYSQIZRhiVh@I`@`@@ !Bs|hVHKvWPOy_o`LwOT`_og|AOTa_?cuHwU]__`KgO^\}]pIwoY\

>  <Molecule Name>
BTM00051

>  <Molecule Name 2>
BTM00051

>  <InChI>
InChI=1S/C13H10O6S/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(8-4-10)19-20(16,17)18/h1-8,14H,(H,16,17,18)

>  <InChiKey>
QQDNLVUUZOHCCG-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O6S

>  <Major_Isotope_Mass>
294.019809

>  <ALogP>
2.3066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00051

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)=O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

>  <Precursor_InChIKey>
RXNYJUSEXLAVNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C -1.299 0.0 0.0 0
M  V30 26 C 0.0 -2.25 0.0 0
M  V30 27 O -1.299 1.5 0.0 0
M  V30 28 C -2.598 -0.7499 0.0 0
M  V30 29 O 1.299 -3.0 0.0 0
M  V30 30 C -1.299 -2.9999 0.0 0
M  V30 31 C -2.598 -2.2499 0.0 0
M  V30 32 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPM@@@DBNIMKFecolbfbTTrVfRrRfbbfHbdRUssUUUT@ESADE@@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@MpKW_S\B?`CW_[z?MpHHO]]}?`CW_S\Buwt

>  <Molecule Name>
BTM00052

>  <Molecule Name 2>
BTM00052

>  <InChI>
InChI=1S/C21H22O11/c22-10-7-13(24)15(14(25)8-10)12(23)6-3-9-1-4-11(5-2-9)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)

>  <InChiKey>
BOKFKFBDBXJJCD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O11

>  <Major_Isotope_Mass>
450.116212

>  <ALogP>
0.4596

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00052

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

>  <Precursor_InChIKey>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 O 5.1961 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.5 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 O 7.7942 3.0 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.1961 -1.5 0.0 0
M  V30 20 O 2.598 -1.9999 0.0 0
M  V30 21 C 4.3301 -2.0 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 6.0621 -2.0 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 C -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 19 21
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPM@@@DBNIMKLjnolbfbTTrVfbTTUrbRpbbQUssUUUTADMT@E@@@@ !B?a|WwZ`}JHK~G|`}E}thoRbB?a?~Gwx`jCth`a\B_b@hOWx`JHHW@gx_JHHW@gx`JHJhoWy`jLJH?Mx@rDH

>  <Molecule Name>
BTM00053

>  <Molecule Name 2>
BTM00053

>  <InChI>
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-23,25-28H,3,6H2,(H,29,30)

>  <InChiKey>
YFJJAJIWPWXWJJ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=C1O)O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)CCC3=CC=C(C=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O11

>  <Major_Isotope_Mass>
450.116212

>  <ALogP>
0.4596

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00053

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

>  <Precursor_InChIKey>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 3.8971 -3.0 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 O 3.8971 1.5 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 C -1.299 0.0 0.0 0
M  V30 28 C 0.0 -2.25 0.0 0
M  V30 29 C -2.598 -0.7499 0.0 0
M  V30 30 C -1.299 -2.9999 0.0 0
M  V30 31 C -2.598 -2.2499 0.0 0
M  V30 32 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 20
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPM@@@DBNIMKDbfodfyYm^ug{VUqEHlkgfjjjh@bfh@J@@@ !BRCuH?Gy_UswHw_x?R@J~wu_]rMuHwU_|_e}~PE_]UpIW?Gy@U}uWwU\B_dAWwU_|U}vW_Gx_eyvw_XE?uut

>  <Molecule Name>
BTM00054

>  <Molecule Name 2>
BTM00054

>  <InChI>
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(23)15-13(24)7-11(8-14(15)25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2,4-5,7-8,16-19,21-22,24-28H,3,6H2,(H,29,30)

>  <InChiKey>
RJFGKPUMNZYKLG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=C1O)OC2OC(C(O)C(O)C2O)C(O)=O)O)C(=O)CCC3=CC=C(C=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O11

>  <Major_Isotope_Mass>
450.116212

>  <ALogP>
0.4596

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00054

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

>  <Precursor_InChIKey>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -2.598 -2.2499 0.0 0
M  V30 24 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@J@HHpQrR}@DYIH]DedeMEELYJjuZ`@jXH``@@ !BLEVi[pJhGsx`@[qH`a]`@PB~`a\`_`HhHGxBEpHhOR``_a}~@b`BEpHhHGxBJ@

>  <Molecule Name>
BTM00055

>  <Molecule Name 2>
BTM00055

>  <InChI>
InChI=1S/C15H14O8S/c16-10-7-13(18)15(14(19)8-10)12(17)6-3-9-1-4-11(5-2-9)23-24(20,21)22/h1-2,4-5,7-8,16,18-19H,3,6H2,(H,20,21,22)

>  <InChiKey>
IKBKWHISHDVLNO-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O8S

>  <Major_Isotope_Mass>
354.040938

>  <ALogP>
1.869

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00055

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

>  <Precursor_InChIKey>
VGEREEWJJVICBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.4298 -3.37 0.0 0
M  V30 2 C 8.9281 -3.5278 0.0 0
M  V30 3 O 7.9177 -2.4057 0.0 0
M  V30 4 C 8.1731 -4.8355 0.0 0
M  V30 5 C 6.5383 -3.0199 0.0 0
M  V30 6 C 6.6961 -4.5216 0.0 0
M  V30 7 C 8.6397 -6.2716 0.0 0
M  V30 8 C 5.2306 -2.2649 0.0 0
M  V30 9 C 6.6173 -1.512 0.0 0
M  V30 10 C 5.6858 -5.6437 0.0 0
M  V30 11 C 7.6293 -7.3937 0.0 0
M  V30 12 C 5.0948 -0.8287 0.0 0
M  V30 13 C 3.923 -3.0199 0.0 0
M  V30 14 C 7.9627 -0.8265 0.0 0
M  V30 15 C 5.6225 -0.5421 0.0 0
M  V30 16 C 6.1524 -7.0798 0.0 0
M  V30 17 C 3.923 0.0 0.0 0
M  V30 18 C 2.6153 -2.2649 0.0 0
M  V30 19 C 8.0417 0.6813 0.0 0
M  V30 20 C 5.43 0.8182 0.0 0
M  V30 21 C 2.6153 -0.7549 0.0 0
M  V30 22 C 6.7754 1.5037 0.0 0
M  V30 23 O 1.3076 0.0 0.0 0
M  V30 24 O 6.8544 3.0116 0.0 0
M  V30 25 C 0.0 -0.7549 0.0 0
M  V30 26 O -1.3076 0.0 0.0 0
M  V30 27 C 0.0 -2.2649 0.0 0
M  V30 28 C -2.6153 -0.7549 0.0 0
M  V30 29 O 1.3076 -3.0199 0.0 0
M  V30 30 C -1.3076 -3.0199 0.0 0
M  V30 31 C -3.923 0.0 0.0 0
M  V30 32 C -2.6153 -2.2649 0.0 0
M  V30 33 O -1.3076 -4.5298 0.0 0
M  V30 34 O -3.923 1.5099 0.0 0
M  V30 35 O -5.2306 -0.7549 0.0 0
M  V30 36 O -3.923 -3.0199 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 5 6
M  V30 37 1 11 16
M  V30 38 1 18 21
M  V30 39 1 20 22
M  V30 40 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQPE@@@DFnic`XT\TfVYVYu_uyYmdbaSrHkJj{yjB`@@@BjjjfhB@@@ !BzaCcVNCjkEa~`Db}tcAW?D`BR@I@cfLxoh@WOTb}ToCRDN_|]pKcjG\}TkBW?DANdcAlqtANS_\@SeJp[L]lqvNXPDy@S`

>  <Molecule Name>
BTM00056

>  <Molecule Name 2>
BTM00056

>  <InChI>
InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)

>  <InChiKey>
FXJYOZKDDSONLX-UHFFFAOYSA-N

>  <SMILES>
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>
Phenolphthalein glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H22O10

>  <Major_Isotope_Mass>
494.121297

>  <ALogP>
2.1631

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00056

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJFMBFZCATUALV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <Precursor_InChI>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

>  <Precursor_InChIKey>
KJFMBFZCATUALV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
318.0892

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6315 -0.7596 0.0 0
M  V30 2 O 1.8718 -2.0754 0.0 0
M  V30 3 O 3.3912 0.5561 0.0 0
M  V30 4 O 1.3157 0.0 0.0 0
M  V30 5 O 3.9473 -1.5193 0.0 0
M  V30 6 C 0.0 -0.7596 0.0 0
M  V30 7 C -1.3157 0.0 0.0 0
M  V30 8 C 0.0 -2.279 0.0 0
M  V30 9 C -2.6315 -0.7596 0.0 0
M  V30 10 C -1.3117 -2.8832 0.0 0
M  V30 11 C -2.6315 -2.279 0.0 0
M  V30 12 C -3.9473 -3.0386 0.0 0 CFG=1
M  V30 13 O -5.3353 -2.4206 0.0 0
M  V30 14 C -2.6731 -3.8661 0.0 0
M  V30 15 C -4.1061 -4.5496 0.0 0
M  V30 16 C -6.3519 -3.5497 0.0 0
M  V30 17 C -2.694 -5.332 0.0 0
M  V30 18 C -1.3275 -3.4872 0.0 0
M  V30 19 C -5.5922 -4.8655 0.0 0
M  V30 20 C -3.2066 -5.7814 0.0 0
M  V30 21 O -7.8629 -3.3909 0.0 0
M  V30 22 C -1.4784 -6.2108 0.0 0
M  V30 23 C -0.0451 -4.0038 0.0 0
M  V30 24 C -6.0617 -6.3105 0.0 0
M  V30 25 C -3.559 -7.1237 0.0 0
M  V30 26 C -0.1246 -5.5211 0.0 0
M  V30 27 C -5.0451 -7.4396 0.0 0
M  V30 28 O 1.1495 -6.3486 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 1 10 11
M  V30 29 1 16 19
M  V30 30 1 23 26
M  V30 31 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAr@HHpPq]`BLddNbRrdRbbRRvte^RvXukT@EU@B@ADDMD@@ !BHGdQO}}QdcCMCrpWw}EM]tvow}FMcqOGupI`iRsGo`BWoWx?bOre[q_|}?rH_Xa}C{vH?E]|

>  <Molecule Name>
BTM00057

>  <Molecule Name 2>
BTM00057

>  <InChI>
InChI=1S/C20H14O7S/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25/h1-12,21H,(H,23,24,25)

>  <InChiKey>
LHWUVXWPJOEHSG-UHFFFAOYSA-N

>  <SMILES>
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O7S

>  <Major_Isotope_Mass>
398.046024

>  <ALogP>
3.5725

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00057

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJFMBFZCATUALV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <Precursor_InChI>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

>  <Precursor_InChIKey>
KJFMBFZCATUALV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
318.0892

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 3.8971 1.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 3.8971 -1.5 0.0 0
M  V30 24 C 5.1961 2.25 0.0 0
M  V30 25 C 2.598 2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 5.1961 3.75 0.0 0
M  V30 28 C 2.598 3.75 0.0 0
M  V30 29 C 1.299 1.5 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 31 C 3.8971 4.5 0.0 0
M  V30 32 O 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPA@@@DBNIMKOlbfbTTrVfRrdTVRbhbdRVssUUUT@ETDEE@@@@ !BR@I~PD`}_e?H`hb}_dBHwWy_rHIH@e_]RCw~_u^BEutw`u^Be{t_j[y_eYCs~FUORMwoRS?ioe?H_MUog|d

>  <Molecule Name>
BTM00058

>  <Molecule Name 2>
BTM00058

>  <InChI>
InChI=1S/C24H30O8/c1-13(2)12-24(3,14-4-8-16(25)9-5-14)15-6-10-17(11-7-15)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h4-11,13,18-21,23,25-28H,12H2,1-3H3,(H,29,30)

>  <InChiKey>
SZCKITLBPMFJJD-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC2)(CC(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O8

>  <Major_Isotope_Mass>
446.194068

>  <ALogP>
2.4325

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00058

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHLLJTHDWPAQEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(CC(C)C)C

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3

>  <Precursor_InChIKey>
VHLLJTHDWPAQEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=2
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 -1.0 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 0.866 1.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 2.598 3.0 0.0 0
M  V30 24 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15 CFG=3
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 20 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAR@HHpSh@cIIChdliEEdhkIVVkT@ETDEDDMT@@ !ByYAH`gQ{gtg@Uhi`]Gn`U`Af]Gl`Eky_R@JUdE\}rEw~POx_Og}H@e^BB@O~Wp

>  <Molecule Name>
BTM00059

>  <Molecule Name 2>
BTM00059

>  <InChI>
InChI=1S/C18H22O5S/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(11-7-15)23-24(20,21)22/h4-11,13,19H,12H2,1-3H3,(H,20,21,22)

>  <InChiKey>
GLUVMTJFCSUPKH-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OS(O)(=O)=O)=CC2)(CC(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O5S

>  <Major_Isotope_Mass>
350.118795

>  <ALogP>
3.8419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00059

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHLLJTHDWPAQEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)(CC(C)C)C

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3

>  <Precursor_InChIKey>
VHLLJTHDWPAQEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.3229 -0.4315 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -0.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 C -5.0711 -0.6249 0.0 0
M  V30 25 C -6.9282 -0.4999 0.0 0
M  V30 26 C -7.7942 -1.9999 0.0 0
M  V30 27 C -6.9282 -3.4999 0.0 0
M  V30 28 C -5.1961 0.5 0.0 0
M  V30 29 C -6.9282 0.5 0.0 0
M  V30 30 C -7.7942 -2.9999 0.0 0
M  V30 31 C -6.0621 1.0 0.0 0
M  V30 32 O -6.0621 2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 27 30
M  V30 35 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PA@@@DBNIMKOlbfbTTrVfRrdTRRVHbdRRuqssUUUT@ETEAED@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@U?pO@ox@M?pUk{PxwyY_JSP{U^AUxIWOEY?_emSGeZ|

>  <Molecule Name>
BTM00060

>  <Molecule Name 2>
BTM00060

>  <InChI>
InChI=1S/C24H28O8/c25-16-8-4-14(5-9-16)24(12-2-1-3-13-24)15-6-10-17(11-7-15)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h4-11,18-21,23,25-28H,1-3,12-13H2,(H,29,30)

>  <InChiKey>
WYAVJWKPZAQHIY-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=CC(=CC1)C2(C=3C=CC(O)=CC3)CCCCC2)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H28O8

>  <Major_Isotope_Mass>
444.178418

>  <ALogP>
0.1572

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00060

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(=CC1)C2(C=3C=CC(O)=CC3)CCCCC2

>  <Precursor_InChI>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

>  <Precursor_InChIKey>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6274 -0.7584 0.0 0
M  V30 2 O 1.8689 -2.0721 0.0 0
M  V30 3 O 3.3858 0.5552 0.0 0
M  V30 4 O 1.3137 0.0 0.0 0
M  V30 5 O 3.9411 -1.5169 0.0 0
M  V30 6 C 0.0 -0.7584 0.0 0
M  V30 7 C -1.3137 0.0 0.0 0
M  V30 8 C 0.0 -2.2754 0.0 0
M  V30 9 C -2.6274 -0.7584 0.0 0
M  V30 10 C -1.3855 -2.8583 0.0 0
M  V30 11 C -2.6274 -2.2754 0.0 0
M  V30 12 C -3.9411 -3.0338 0.0 0
M  V30 13 C -2.6274 -3.7923 0.0 0
M  V30 14 C -5.2548 -2.2754 0.0 0
M  V30 15 C -3.9411 -4.5508 0.0 0
M  V30 16 C -2.6274 -5.3092 0.0 0
M  V30 17 C -1.1701 -3.3848 0.0 0
M  V30 18 C -6.5685 -3.0338 0.0 0
M  V30 19 C -5.2548 -5.3092 0.0 0
M  V30 20 C -1.3137 -6.0677 0.0 0
M  V30 21 C 0.0 -3.7923 0.0 0
M  V30 22 C -6.5685 -4.5508 0.0 0
M  V30 23 C 0.0 -5.3092 0.0 0
M  V30 24 O 1.3137 -6.0677 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 19 22
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAR@HHpSh@cIIChdliEDdecIRZeZmP@UPTDQ@@@ !BMH^KAwA|M{pH_]C|_g~Ho]A}_g?po\j`Bx\@rP@VBwaJ[tioRaCJ`@CIb~aJX@

>  <Molecule Name>
BTM00061

>  <Molecule Name 2>
BTM00061

>  <InChI>
InChI=1S/C18H20O5S/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(11-7-15)23-24(20,21)22/h4-11,19H,1-3,12-13H2,(H,20,21,22)

>  <InChiKey>
HTOCWBBLAKJXRT-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=CC(=CC1)C2(C=3C=CC(O)=CC3)CCCCC2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20O5S

>  <Major_Isotope_Mass>
348.103145

>  <ALogP>
1.5666

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00061

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(=CC1)C2(C=3C=CC(O)=CC3)CCCCC2

>  <Precursor_InChI>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

>  <Precursor_InChIKey>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 12.9903 -2.25 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 14.2894 -3.0 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 O 7.7942 -0.75 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O 16.8874 -2.9999 0.0 0
M  V30 13 O 5.1961 -0.75 0.0 0
M  V30 14 C 18.1865 -2.2499 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 O 19.4855 -3.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 20.7846 -2.25 0.0 0
M  V30 20 O 16.8874 0.0 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 S 1.299 0.0 0.0 0
M  V30 23 C 22.0836 -3.0 0.0 0
M  V30 24 C 20.7846 -0.75 0.0 0
M  V30 25 O 19.4855 1.4999 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 O 22.0836 -4.5 0.0 0
M  V30 28 O 23.3826 -2.25 0.0 0
M  V30 29 O 22.0836 0.0 0.0 0
M  V30 30 C -1.299 0.0 0.0 0
M  V30 31 C 0.0 -2.25 0.0 0
M  V30 32 C -2.598 -0.7499 0.0 0
M  V30 33 C -1.299 -2.9999 0.0 0
M  V30 34 C -2.598 -2.2499 0.0 0
M  V30 35 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 1 8 10
M  V30 36 1 21 24
M  V30 37 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPED@AMCOLaemcdP@bhHrQQIIYIIQIQJYJKRi[bPkhFF``bjjjjjZ@BH@@@ !BrKuWOW{_R@JW@lb}rKuWOT`Be?sHoU\}R@JW?Kx@rCuWOTc|_e~H?I_|_dCHOT`}UsuW?Dc|rOrW?G{_UsuWOW{_Ust

>  <Molecule Name>
BTM00062

>  <Molecule Name 2>
BTM00062

>  <InChI>
InChI=1S/C23H28O10S2/c24-14-1-5-16(6-2-14)34-11-9-30-13-31-10-12-35-17-7-3-15(4-8-17)32-23-20(27)18(25)19(26)21(33-23)22(28)29/h1-8,18-21,23-27H,9-13H2,(H,28,29)

>  <InChiKey>
BPORAKXQSLIPQM-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(SCCOCOCCSC2=CC=C(O)C=C2)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28O10S2

>  <Major_Isotope_Mass>
528.112389

>  <ALogP>
2.4553

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00062

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QBZPUSKHVURBGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(SCCOCOCCSC2=CC=C(O)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C17H20O4S2/c18-14-1-5-16(6-2-14)22-11-9-20-13-21-10-12-23-17-7-3-15(19)4-8-17/h1-8,18-19H,9-13H2

>  <Precursor_InChIKey>
QBZPUSKHVURBGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.0803

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0 CHG=1 CFG=2
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 -2.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 11.2583 -2.0 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 S 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@QDIFmt@PDHAJULznnjrnIUVuAAEUT@DD@T@@ !Bu{vHoWx@u?q~Ox`Bu{wWoXb}_c~H?M^}bKvH?Hb}bOrHoWx?bOrHoXb}bOrHoP

>  <Molecule Name>
BTM00063

>  <Molecule Name 2>
BTM00063

>  <InChI>
InChI=1S/C18H22O4S2/c1-24(18-8-4-16(20)5-9-18)13-11-22-14-21-10-12-23-17-6-2-15(19)3-7-17/h2-9H,10-14H2,1H3,(H-,19,20)/p+1

>  <InChiKey>
SIOHJVVLILTONT-UHFFFAOYSA-O

>  <SMILES>
OC1=CC=C(SCCOCOCC[S+](C2=CC=C(O)C=C2)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23O4S2

>  <Major_Isotope_Mass>
367.103776

>  <ALogP>
3.7692

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00063

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QBZPUSKHVURBGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(SCCOCOCCSC2=CC=C(O)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C17H20O4S2/c18-14-1-5-16(6-2-14)22-11-9-20-13-21-10-12-23-17-7-3-15(19)4-8-17/h1-8,18-19H,9-13H2

>  <Precursor_InChIKey>
QBZPUSKHVURBGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.0803

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 2.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 24 O -4.3301 3.0 0.0 0
M  V30 25 C -6.0621 3.0 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -6.9282 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@HIrVk]rJZIQSIZZIHqQXRdyfmjjjj@```H@@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@gx?u{vH_Wx?b@KWoXa}bGvH@`

>  <Molecule Name>
BTM00064

>  <Molecule Name 2>
BTM00064

>  <InChI>
InChI=1S/C19H20O8/c20-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)

>  <InChiKey>
FTGHJHZBPBFHGR-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(O)C=CC=C1)C=2C=CC=CC2OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O8

>  <Major_Isotope_Mass>
376.115818

>  <ALogP>
1.595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00064

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQCPOLNSJCWPGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=C(O)C=CC=C1)C=2C=CC=CC2O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
MQCPOLNSJCWPGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Br 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7451 -4.299 0.0 0
M  V30 16 C 7.2451 -4.299 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 Br 11.6913 -3.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 25 31
M  V30 31 1 31 32
M  V30 32 1 7 10
M  V30 33 1 19 23
M  V30 34 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPAL@BMHnemco`LPSDnqLbbbRbTLbTTLrRbt{DbSTstDEEUUPU@uDP@@@ !B?Hb}b@A~Ow{|bOrH_]^}b@A~@GxBm}}~JU?|bAAUo]^}bKvw^ONoe_sWwwx?_je_jU|@_kwWo]]x|z~UJU|

>  <Molecule Name>
BTM00065

>  <Molecule Name 2>
BTM00065

>  <InChI>
InChI=1S/C21H21Br3O8/c1-21(2,8-3-4-13(25)10(22)5-8)9-6-11(23)17(12(24)7-9)31-20-16(28)14(26)15(27)18(32-20)19(29)30/h3-7,14-16,18,20,25-28H,1-2H3,(H,29,30)

>  <InChiKey>
UOCCFPRRRYXBFL-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)OC3OC(C(O)C(O)C3O)C(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H21Br3O8

>  <Major_Isotope_Mass>
637.878654

>  <ALogP>
4.1708

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00065

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 Br 6.4951 0.0 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 2.049 1.299 0.0 0
M  V30 13 C 0.549 1.299 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.25 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 Br -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.25 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 21 C -3.8971 -4.5 0.0 0
M  V30 22 O -5.1961 -5.25 0.0 0
M  V30 23 C -2.598 -5.25 0.0 0
M  V30 24 C -5.1961 -6.75 0.0 0
M  V30 25 O -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -6.75 0.0 0
M  V30 27 C -6.4951 -7.5 0.0 0
M  V30 28 C -3.8971 -7.5 0.0 0
M  V30 29 O -1.299 -7.5 0.0 0
M  V30 30 O -7.7942 -6.75 0.0 0
M  V30 31 O -6.4951 -9.0 0.0 0
M  V30 32 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 9
M  V30 33 1 17 19
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPAL@BLjackgo`LScDbqLbbbtQdTJTJTRbfTS@`RTvtDDUPAEUUTtD@@@ !BWqXK~qW`Jj}_Ee|VB?lUxAW`Msu~@DBV_c?W_C\}Msu~O}]|Msu~Opa}usu~O}\B_g~Ho]\}u{vH_Gx?_c|

>  <Molecule Name>
BTM00066

>  <Molecule Name 2>
BTM00066

>  <InChI>
InChI=1S/C21H21Br3O8/c1-21(2,9-6-11(23)14(25)12(24)7-9)8-3-4-13(10(22)5-8)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h3-7,15-18,20,25-28H,1-2H3,(H,29,30)

>  <InChiKey>
BPBSZNOSRWDVBY-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)Br)OC2OC(C(O)C(O)C2O)C(O)=O)C3=CC(=C(C(=C3)Br)O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H21Br3O8

>  <Major_Isotope_Mass>
637.878654

>  <ALogP>
4.1708

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00066

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 Br 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 O -0.75 0.549 0.0 0
M  V30 13 O 0.75 -2.049 0.0 0
M  V30 14 O -1.299 -1.5 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.7452 -4.299 0.0 0
M  V30 17 C 7.2452 -4.299 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Br 11.6913 -3.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 7 10
M  V30 25 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAP`BZM[hLS`PKDkbYEEDeDiCIXThVRJvBBbVj@H`@@ !BWq[s^yTPrb}_Ee|VPBgs^yTPeQA~@D@Vrb?W_Wx@PAY~O}\BuwwW_Wx?u?sW_P

>  <Molecule Name>
BTM00067

>  <Molecule Name 2>
BTM00067

>  <InChI>
InChI=1S/C15H13Br3O5S/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(12(18)7-9)23-24(20,21)22/h3-7,19H,1-2H3,(H,20,21,22)

>  <InChiKey>
BHDTWQWYECXCRE-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)OS(O)(=O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13Br3O5S

>  <Major_Isotope_Mass>
541.803381

>  <ALogP>
5.5802

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00067

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4952 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 Br 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 2.049 1.299 0.0 0
M  V30 13 C 0.549 1.299 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.25 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 Br -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.25 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 21 S -3.8971 -4.5 0.0 0
M  V30 22 O -5.3971 -4.5 0.0 0
M  V30 23 O -2.3971 -4.5 0.0 0
M  V30 24 O -3.8971 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 7 9
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAP`BYjwhLSfIGDJDYEEEhcHhThTiFBBfBBJh@be`@@ !BPBft^LhoeQA@JT@imGcJK|hobOq~Ou|i_`BHoXc|b@I~@Hb}bOrHo[Q{|wnH?@

>  <Molecule Name>
BTM00068

>  <Molecule Name 2>
BTM00068

>  <InChI>
InChI=1S/C15H13Br3O5S/c1-15(2,9-6-11(17)14(19)12(18)7-9)8-3-4-13(10(16)5-8)23-24(20,21)22/h3-7,19H,1-2H3,(H,20,21,22)

>  <InChiKey>
XSXWQYONHWRSLX-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)Br)OS(O)(=O)=O)C2=CC(=C(C(=C2)Br)O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13Br3O5S

>  <Major_Isotope_Mass>
541.803381

>  <ALogP>
5.5802

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00068

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.75 0.0 0
M  V30 7 C 11.6913 6.0 0.0 0
M  V30 8 S 10.3923 2.25 0.0 0
M  V30 9 C 11.6913 4.5 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 12.9903 8.25 0.0 0
M  V30 13 C 13.7403 5.4509 0.0 0
M  V30 14 C 14.4903 6.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 9.0 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 14.2894 10.5 0.0 0
M  V30 21 C 11.6913 10.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 Br 15.5884 11.25 0.0 0
M  V30 26 C 12.9903 11.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 O 12.9903 12.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\AL@HnlRFekhTZVPLS`HFqLbbbtRtbTLRRbffvVTTlXDJf``bjhJBZFjijX@@@ !BeQA_EkQx|wnUDITPWqZt^KQx|woW@h`BmGm_Em^}_`Cs^yTPu?sW?E|VmGa_Em^}_`BUDOM{eQCW?E|VWq[s^?M{eQCJKu|VeQCs^p

>  <Molecule Name>
BTM00069

>  <Molecule Name 2>
BTM00069

>  <InChI>
InChI=1S/C25H29Br2N3O8S/c1-25(2,12-3-5-18(31)14(26)7-12)13-8-15(27)22(35)19(9-13)39-11-17(23(36)29-10-21(33)34)30-20(32)6-4-16(28)24(37)38/h3,5,7-9,16-17,31,35H,4,6,10-11,28H2,1-2H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)

>  <InChiKey>
ZXXCPVYUZQNCEN-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H29Br2N3O8S

>  <Major_Isotope_Mass>
689.00421

>  <ALogP>
2.4074

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00069

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 11.25 0.0 0
M  V30 2 C 9.0932 10.5 0.0 0
M  V30 3 C 7.7942 11.25 0.0 0
M  V30 4 C 9.0932 9.0 0.0 0
M  V30 5 O 7.7942 12.75 0.0 0
M  V30 6 C 6.4951 10.5 0.0 0
M  V30 7 C 7.7942 8.25 0.0 0
M  V30 8 Br 5.1961 11.25 0.0 0
M  V30 9 C 6.4951 9.0 0.0 0
M  V30 10 C 7.7942 6.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 6.2942 6.75 0.0 0
M  V30 13 C 7.0442 5.4509 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.5 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 O 12.9903 3.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\AL@FelRBimhTZVPLScDbBLbbbtQdTJTrVbTTvRTTlXDBR``bj@HjjYjijX@@@ !B^{PoeQY@JU}{mGntKyTVPAY@Ow{|bABUo]]}bC}~Owz}uwvHOwx?_kwWOw{|u{wW@Gz}u?sWOwxBu{wWo]\?_c}~?M^}bKwW?M\?_`

>  <Molecule Name>
BTM00070

>  <Molecule Name 2>
BTM00070

>  <InChI>
InChI=1S/C25H29Br2N3O8S/c1-25(2,13-7-14(26)22(35)15(27)8-13)12-3-5-18(31)19(9-12)39-11-17(23(36)29-10-21(33)34)30-20(32)6-4-16(28)24(37)38/h3,5,7-9,16-17,31,35H,4,6,10-11,28H2,1-2H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)

>  <InChiKey>
UPPMCKPQKNFSET-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H29Br2N3O8S

>  <Major_Isotope_Mass>
689.00421

>  <ALogP>
2.4074

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00070

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC=C(C(=C1)Br)O)C2=CC(=C(C(=C2)Br)O)Br

>  <Precursor_InChI>
InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3

>  <Precursor_InChIKey>
WYBOEVJIVYIEJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
461.8465

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C 5.1961 -2.25 0.0 0
M  V30 15 C -2.598 -2.25 0.0 0
M  V30 16 O 6.4951 -3.0 0.0 0
M  V30 17 O -3.8971 -3.0 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 O 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 6.4951 0.0 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 O 9.0932 1.5 0.0 0
M  V30 27 O 11.6913 -4.5 0.0 0
M  V30 28 O 12.9903 -2.25 0.0 0
M  V30 29 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 14
M  V30 30 1 13 15
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@j@HH|EMYkv\@QddabbRRvRtRbfTRkF\tZt@@@UUUTtD@@ !B]Gos^u_|b@I~@M\}RKu~@E_|U?rH@h`Busu~@E_|b@KWO_z?UpKWoWz@Mwu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM00071

>  <Molecule Name 2>
BTM00071

>  <InChI>
InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

>  <InChiKey>
CUMWGMLODONKKD-UHFFFAOYSA-N

>  <SMILES>
S(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O10S

>  <Major_Isotope_Mass>
426.062068

>  <ALogP>
0.76

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00071

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

>  <Precursor_InChIKey>
VPWNQTHUCYMVMZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.2499 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 C 5.1961 -2.2499 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 O 3.8971 -4.4999 0.0 0
M  V30 13 C 5.1961 -6.7499 0.0 0
M  V30 14 C 7.7942 -6.75 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 6.4951 -7.5 0.0 0
M  V30 17 O 1.299 0.0 0.0 0
M  V30 18 O 6.4951 -9.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 O -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.2499 0.0 0
M  V30 22 C -2.598 -0.7499 0.0 0
M  V30 23 O 1.299 -3.0 0.0 0
M  V30 24 C -1.299 -2.9999 0.0 0
M  V30 25 C -3.8971 0.0 0.0 0
M  V30 26 C -2.598 -2.2499 0.0 0
M  V30 27 O -1.299 -4.4999 0.0 0
M  V30 28 O -3.8971 1.5 0.0 0
M  V30 29 O -5.1961 -0.7499 0.0 0
M  V30 30 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 14 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AM@hlfemcklbbbbbTVNRtRbfTRceggTsPAA@EUUUMA@@@ !B_hAW?H`Busu~@Hb}_hA~wu_|U?q~wx`Bb@I~@Gz@U?rH@m\}?k}W@m^}_h@w_W{_UpKW@hb}u{uWoP

>  <Molecule Name>
BTM00072

>  <Molecule Name 2>
BTM00072

>  <InChI>
InChI=1S/C19H18O11/c20-7-1-3-9(11(21)5-7)13(23)10-4-2-8(6-12(10)22)29-19-16(26)14(24)15(25)17(30-19)18(27)28/h1-6,14-17,19-22,24-26H,(H,27,28)

>  <InChiKey>
JCUGIYQRTYEYHH-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=C(C=C(C=C2)O)O)=CC=C(C=C1O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00072

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=C(C=C(C=C2)O)O)=CC=C(C=C1O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

>  <Precursor_InChIKey>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O 2.598 -2.9999 0.0 0
M  V30 21 O 6.0621 3.0 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 16
M  V30 31 1 14 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PM@@@AMHlbfemcklbbbbbTRQtRRafTRge`WTsPAAAAUUUMA@@@ !B_`CW?H`Bu{u~@Ha}_`A~O}_|u?q~Ox`Bb@KWoWx@_`@w?O{_u?rH@m^}RGvw_U_|?m?~O{x@u{twOP

>  <Molecule Name>
BTM00073

>  <Molecule Name 2>
BTM00073

>  <InChI>
InChI=1S/C19H18O11/c20-7-1-3-9(11(22)5-7)13(23)10-4-2-8(21)6-12(10)29-19-16(26)14(24)15(25)17(30-19)18(27)28/h1-6,14-17,19-22,24-26H,(H,27,28)

>  <InChiKey>
ZGUFHYLRZSOXGU-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=C(C=C(C=C2)O)O)=CC=C(C=C1OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O11

>  <Major_Isotope_Mass>
422.084911

>  <ALogP>
0.3624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00073

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=C(C=C(C=C2)O)O)=CC=C(C=C1O)O

>  <Precursor_InChI>
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

>  <Precursor_InChIKey>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.0528

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -6.4951 -3.0 0.0 0
M  V30 20 C -5.1961 2.25 0.0 0
M  V30 21 C -7.7942 2.25 0.0 0
M  V30 22 C -7.7942 -2.25 0.0 0
M  V30 23 C -5.1961 3.75 0.0 0
M  V30 24 C -7.7942 3.75 0.0 0
M  V30 25 C -9.0932 -3.0 0.0 0
M  V30 26 C -6.4951 4.5 0.0 0
M  V30 27 C -9.0932 -4.5 0.0 0
M  V30 28 C -9.8432 -1.7009 0.0 0
M  V30 29 C -10.5932 -3.0 0.0 0
M  V30 30 C -10.3923 -5.25 0.0 0
M  V30 31 C -7.7942 -5.25 0.0 0
M  V30 32 C -10.3923 -6.75 0.0 0
M  V30 33 C -7.7942 -6.75 0.0 0
M  V30 34 C -9.0932 -7.5 0.0 0
M  V30 35 C -11.6913 -7.5 0.0 0
M  V30 36 O -9.0932 -9.0 0.0 0
M  V30 37 C -12.9903 -6.75 0.0 0
M  V30 38 C -11.6913 -9.0 0.0 0
M  V30 39 C -14.2894 -7.5 0.0 0
M  V30 40 C -12.9903 -9.75 0.0 0
M  V30 41 C -14.2894 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 2 39 41
M  V30 41 1 9 11
M  V30 42 1 19 22
M  V30 43 1 24 26
M  V30 44 1 33 34
M  V30 45 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[PA@@@DBNIMKL\bfbTTrVfbTVRVdtJTrfRDTRjzfAayEZjjj``@BJ`@h@H@@@@ !BMswWoOx?bOwWOWy?u{pAoxb}ustwOPc|?c|HoWx@_c|H?@c|MstHoWx@_c}~Op`BBKwJkwx@`IY@JPo{Jj|jkpo{PBgJkrjoMKa@JT@iMK`

>  <Molecule Name>
BTM00074

>  <Molecule Name 2>
BTM00074

>  <InChI>
InChI=1S/C33H32O8/c1-33(2,21-13-15-25(34)23(17-21)19-9-5-3-6-10-19)22-14-16-26(24(18-22)20-11-7-4-8-12-20)40-32-29(37)27(35)28(36)30(41-32)31(38)39/h3-18,27-30,32,34-37H,1-2H3,(H,38,39)

>  <InChiKey>
IUEXQLMFYDKBKK-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC(C2=CC=CC=C2)=C(C=C1)O)C3=CC(C4=CC=CC=C4)=C(C=C3)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H32O8

>  <Major_Isotope_Mass>
556.209718

>  <ALogP>
4.9624

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00074

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKTRENAPTCBBFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC(C2=CC=CC=C2)=C(C=C1)O)C3=CC(C4=CC=CC=C4)=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3

>  <Precursor_InChIKey>
BKTRENAPTCBBFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
380.1776

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.75 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C 0.0 2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.25 0.0 0
M  V30 15 C 0.0 3.75 0.0 0
M  V30 16 C -2.598 3.75 0.0 0
M  V30 17 C -3.8971 -3.0 0.0 0
M  V30 18 C -1.299 4.5 0.0 0
M  V30 19 C -3.8971 -4.5 0.0 0
M  V30 20 C -4.647 -1.7009 0.0 0
M  V30 21 C -5.397 -3.0 0.0 0
M  V30 22 C -5.1961 -5.25 0.0 0
M  V30 23 C -2.598 -5.25 0.0 0
M  V30 24 C -5.1961 -6.75 0.0 0
M  V30 25 C -2.598 -6.75 0.0 0
M  V30 26 C -3.8971 -7.5 0.0 0
M  V30 27 C -6.4951 -7.5 0.0 0
M  V30 28 O -3.8971 -9.0 0.0 0
M  V30 29 C -7.7942 -6.75 0.0 0
M  V30 30 C -6.4951 -9.0 0.0 0
M  V30 31 C -9.0932 -7.5 0.0 0
M  V30 32 C -7.7942 -9.75 0.0 0
M  V30 33 C -9.0932 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 11 14
M  V30 34 1 16 18
M  V30 35 1 25 26
M  V30 36 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPJH@HDLBM`@cIIChheEdeiMBeLideKOHaio`UjB@@Hj@B`@@@@@ !B_c}_JT@ieQCJK?M{PBe_Elhorb~UDOM{PBe_Ee|Vrb?s^xc|_c}_JWx@bGvH@h`BbGu~@Hc|bOsW?Gx@_`CW@`

>  <Molecule Name>
BTM00075

>  <Molecule Name 2>
BTM00075

>  <InChI>
InChI=1S/C27H24O5S/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(32-33(29,30)31)24(18-22)20-11-7-4-8-12-20/h3-18,28H,1-2H3,(H,29,30,31)

>  <InChiKey>
BWUYFSGPAPYIQJ-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C1=CC(C2=CC=CC=C2)=C(C=C1)O)C3=CC(C4=CC=CC=C4)=C(C=C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H24O5S

>  <Major_Isotope_Mass>
460.134445

>  <ALogP>
6.3718

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00075

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKTRENAPTCBBFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C1=CC(C2=CC=CC=C2)=C(C=C1)O)C3=CC(C4=CC=CC=C4)=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3

>  <Precursor_InChIKey>
BKTRENAPTCBBFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
380.1776

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -4.5 0.0 0
M  V30 2 C 8.6602 -3.5 0.0 0
M  V30 3 O 9.5262 -3.0 0.0 0
M  V30 4 C 7.7942 -3.0 0.0 0
M  V30 5 O 7.7942 -2.0 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 6.9282 -1.5 0.0 0
M  V30 8 O 6.9282 -4.5 0.0 0
M  V30 9 C 6.0621 -3.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 -2.0 0.0 0
M  V30 12 O 5.1961 -3.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 6.9282 1.4999 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 C -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 O -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 2 30 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPE@@@DBNIMK@oh\bfbTTrVfbrrbftRTHbbVSpKUUUTDAUU@DT@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|uswWOU_|usu~`E_|_m?WOU_|_c?WO]\}U?q~O}\}

>  <Molecule Name>
BTM00076

>  <Molecule Name 2>
BTM00076

>  <InChI>
InChI=1S/C24H30O10/c1-11(7-13-3-5-15(25)17(27)9-13)12(2)8-14-4-6-16(26)18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h3-6,9-12,19-22,24-30H,7-8H2,1-2H3,(H,31,32)

>  <InChiKey>
PGEYOFZSTKVCLS-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O10

>  <Major_Isotope_Mass>
478.183897

>  <ALogP>
1.5132

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00076

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)O

>  <Precursor_InChI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

>  <Precursor_InChIKey>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 1.0 0.0 0
M  V30 2 C 10.3923 1.5 0.0 0
M  V30 3 O 10.3923 2.5 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 O 8.6602 1.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 7.7942 0.9999 0.0 0
M  V30 8 O 10.3923 -0.4999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 O 6.9282 1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C 4.3301 0.9999 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 C -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 O -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 2 30 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPE@@@DBNIMK@oh\bfbTTrVfbvRbftRTHbbVSpKUUUTDAUU@DT@@@ !BOwz}uwvH@hc__kwpo]]}bOrHwwx?_`A~_Xc|b@KWoX`@_`A~@m\@_orH@Gz}bOrH?M\@_`KW?H`@_`A~@m_|b@A~

>  <Molecule Name>
BTM00077

>  <Molecule Name 2>
BTM00077

>  <InChI>
InChI=1S/C24H30O10/c1-11(7-13-3-5-15(25)16(26)9-13)12(2)8-14-4-6-18(17(27)10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h3-6,9-12,19-22,24-30H,7-8H2,1-2H3,(H,31,32)

>  <InChiKey>
BZSOVHSWRHPXSB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O10

>  <Major_Isotope_Mass>
478.183897

>  <ALogP>
1.5132

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00077

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)O

>  <Precursor_InChI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

>  <Precursor_InChIKey>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -1.5 0.0 0
M  V30 2 O 5.9282 -1.5 0.0 0
M  V30 3 O 7.9282 -1.5 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 6.9282 -2.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 O -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 1 11 12
M  V30 27 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ar@HHpPWY`BLddNbbrrbftRTJmMFmPPEUT@Q@@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upKWoWx@upI~O}^}u?q~O}^}u{wW@gx?u{t

>  <Molecule Name>
BTM00078

>  <Molecule Name 2>
BTM00078

>  <InChI>
InChI=1S/C18H22O7S/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(10-14)25-26(22,23)24/h3-6,9-12,19-21H,7-8H2,1-2H3,(H,22,23,24)

>  <InChiKey>
CYTAYWMOPXMVMX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O7S

>  <Major_Isotope_Mass>
382.108624

>  <ALogP>
2.9226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00078

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)O

>  <Precursor_InChI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

>  <Precursor_InChIKey>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 8 9
M  V30 24 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@P@@TJwIEMEeeEMhdh^BsV``Jjh@b@@@ !BbKwWoWx?b@KWoXa}bGvH@h`BbKvH@gx?bKu~@H`BbGu~@H`Bb@JHoWx@b@H

>  <Molecule Name>
BTM00079

>  <Molecule Name 2>
BTM00079

>  <InChI>
InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3

>  <InChiKey>
QKHJBWUGXMKHAK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)OC

>  <Synomyms>
4-[4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol

>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O4

>  <Major_Isotope_Mass>
316.167459

>  <ALogP>
3.5664

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00079

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)O

>  <Precursor_InChI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

>  <Precursor_InChIKey>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 5.1961 2.4999 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 8 9
M  V30 24 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@P@@TJwIEMEleEMhdh^BsV``Jjh@b@@@ !BbOsW?Gx@bGwW?Hc|bOrH_X`BbKvH@gx?bKu~@H`BbGu~@H`Bb@JHoWx@b@H

>  <Molecule Name>
BTM00080

>  <Molecule Name 2>
BTM00080

>  <InChI>
InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3

>  <InChiKey>
AQFBDCAGEIMHAX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)OC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O4

>  <Major_Isotope_Mass>
316.167459

>  <ALogP>
3.5664

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00080

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC(C(CC=2C=C(O)C(=CC2)O)C)C)O)O

>  <Precursor_InChI>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3

>  <Precursor_InChIKey>
HCZKYJDFEPMADG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 -6.0 0.0 0
M  V30 2 C 11.2583 -5.0 0.0 0
M  V30 3 O 12.1243 -4.5 0.0 0
M  V30 4 C 10.3923 -4.5 0.0 0
M  V30 5 O 10.3923 -3.5 0.0 0
M  V30 6 C 9.5262 -5.0 0.0 0
M  V30 7 C 9.5262 -3.0 0.0 0
M  V30 8 O 9.5262 -6.0 0.0 0
M  V30 9 C 8.6602 -4.4999 0.0 0
M  V30 10 O 9.5262 -2.0 0.0 0
M  V30 11 C 8.6602 -3.5 0.0 0
M  V30 12 O 7.7942 -4.9999 0.0 0
M  V30 13 C 8.6602 -1.5 0.0 0
M  V30 14 O 7.7942 -2.9999 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 7.7942 -2.0 0.0 0
M  V30 17 O 9.5262 0.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -1.5 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 O 2.598 1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 32 C -0.866 0.0 0.0 0
M  V30 33 C 0.0 -1.4999 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 C -0.866 -1.9999 0.0 0
M  V30 36 O -2.598 0.0 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 38 C -3.4641 -0.4999 0.0 0
M  V30 39 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 2 34 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 9 11
M  V30 40 1 19 21
M  V30 41 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enYPC@@@DBNIMK@amlV\bfbTTrVfbRJRfTrTRTrDTRJQIZjjj``biij@Hj@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|RKu~@E_|usuW?Gz@usuW?Gz@usuW?M\}U?q~O}\}usuW?Gx?uswWOP

>  <Molecule Name>
BTM00081

>  <Molecule Name 2>
BTM00081

>  <InChI>
InChI=1S/C27H32O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h5-6,9-12,22-25,27,30-33H,3-4,7-8,13H2,1-2H3,(H,34,35)

>  <InChiKey>
QDGCMOQLRXPXKK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CCC(CC(=O)CCC=2C=C(OC)C(=CC2)O)=O)OC3OC(C(O)C(O)C3O)C(O)=O)OC

>  <Synomyms>
Tetrahydrcurcumin glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H32O12

>  <Major_Isotope_Mass>
548.189376

>  <ALogP>
0.8076

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00081

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CCC(CC(=O)CCC=2C=C(OC)C(=CC2)O)=O)O)OC

>  <Precursor_InChI>
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

>  <Precursor_InChIKey>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
372.1572

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.4999 0.0 0
M  V30 2 C 5.1961 -3.4999 0.0 0
M  V30 3 O 6.0621 -2.9999 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -3.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 O 3.4641 -4.5 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 1.732 -3.4999 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 O 7.7942 -3.0 0.0 0
M  V30 33 C 8.6602 -1.4999 0.0 0
M  V30 34 O -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 C 8.6602 -3.5 0.0 0
M  V30 37 O 9.5262 -2.0 0.0 0
M  V30 38 C -3.4641 -0.4999 0.0 0
M  V30 39 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 2 28 33
M  V30 33 1 30 34
M  V30 34 2 30 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 9 10
M  V30 40 1 29 33
M  V30 41 1 31 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enYPC@@@DBNMCOHohRV\bfbTTrTLTvRTTRRTtrRDdNA^QZjjjifj`@@bJj@@@ !Bb@JHoWx@u?rH@gx@bKu~@H`BupJH@gx@_`CWo]\Bb@I~O}\B_`CWoX`BupJH_Wx@_`CW_X`Bb@KW@m\BbKu~@Gx@uwvH@hc|u?sW@`

>  <Molecule Name>
BTM00082

>  <Molecule Name 2>
BTM00082

>  <InChI>
InChI=1S/C27H32O12/c1-37-19-11-13(3-7-15(19)28)5-9-17(30)21(25-23(33)22(32)24(34)26(39-25)27(35)36)18(31)10-6-14-4-8-16(29)20(12-14)38-2/h3-4,7-8,11-12,21-26,28-29,32-34H,5-6,9-10H2,1-2H3,(H,35,36)

>  <InChiKey>
GPNSXTASOWVDBG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CCC(C(C(=O)CCC=2C=C(OC)C(=CC2)O)C3OC(C(O)C(O)C3O)C(O)=O)=O)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H32O12

>  <Major_Isotope_Mass>
548.189376

>  <ALogP>
0.2968

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00082

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CCC(CC(=O)CCC=2C=C(OC)C(=CC2)O)=O)O)OC

>  <Precursor_InChI>
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

>  <Precursor_InChIKey>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
372.1572

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 -4.5 0.0 0
M  V30 2 O 12.7894 -4.5 0.0 0
M  V30 3 O 15.7894 -4.5 0.0 0
M  V30 4 O 14.2894 -3.0 0.0 0
M  V30 5 O 14.2894 -6.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 O 14.2894 0.0 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 C 14.2894 1.4999 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 O 3.8971 1.5 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C 0.0 -2.2499 0.0 0
M  V30 26 C -2.598 -0.7499 0.0 0
M  V30 27 C -1.299 -2.9999 0.0 0
M  V30 28 O -3.8971 0.0 0.0 0
M  V30 29 C -2.598 -2.2499 0.0 0
M  V30 30 C -5.1961 -0.7499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 26 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 11 13
M  V30 32 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PIH@HDLBA@lmg`@cIIChhdbdieLeDeLeCEcejBBJffh@b`@@@ !B|wbt^Hb}u{vH@gx@bGwW?Hc|b@KWoXa}b@JHoX`B_`BHoX`B_`BHoX`BbKu~Oxc|bKvHoWx?bOrHoXb}

>  <Molecule Name>
BTM00083

>  <Molecule Name 2>
BTM00083

>  <InChI>
InChI=1S/C21H24O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,24H,3-4,7-8,13H2,1-2H3,(H,25,26,27)

>  <InChiKey>
KFYZWLSPQSZOGC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CCC(CC(=O)CCC=2C=C(OC)C(=CC2)O)=O)OS(O)(=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O9S

>  <Major_Isotope_Mass>
452.114103

>  <ALogP>
2.217

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00083

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CCC(CC(=O)CCC=2C=C(OC)C(=CC2)O)=O)O)OC

>  <Precursor_InChI>
InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

>  <Precursor_InChIKey>
LBTVHXHERHESKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
372.1572

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4952 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 -3.0 0.0 0
M  V30 21 C -9.0932 -4.5 0.0 0
M  V30 22 C -9.8432 -1.7009 0.0 0
M  V30 23 C -10.5932 -3.0 0.0 0
M  V30 24 C -10.3923 -5.25 0.0 0
M  V30 25 C -7.7942 -5.25 0.0 0
M  V30 26 C -10.3923 -6.75 0.0 0
M  V30 27 C -7.7942 -6.75 0.0 0
M  V30 28 C -9.0932 -7.5 0.0 0
M  V30 29 C -11.6913 -7.5 0.0 0
M  V30 30 C -11.6913 -9.0 0.0 0
M  V30 31 C -12.4413 -6.2009 0.0 0
M  V30 32 C -13.1913 -7.5 0.0 0
M  V30 33 C -12.9904 -9.75 0.0 0
M  V30 34 C -10.3923 -9.75 0.0 0
M  V30 35 C -12.9904 -11.25 0.0 0
M  V30 36 C -10.3923 -11.25 0.0 0
M  V30 37 C -11.6913 -12.0 0.0 0
M  V30 38 O -11.6913 -13.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 39 1 18 19
M  V30 40 1 27 28
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYPA@@@DBNIMKJ\bfbTTrVfRrdTJTLbaRpbdRRvvIKUUUT@ET@ET@E@@@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHK{PyXHhR^~D}NYotNWPyQYoaORBJMCeNpp`_cwh`fbBBCtH@b`

>  <Molecule Name>
BTM00084

>  <Molecule Name 2>
BTM00084

>  <InChI>
InChI=1S/C30H34O8/c1-29(2,17-8-12-21(31)13-9-17)19-6-5-7-20(16-19)30(3,4)18-10-14-22(15-11-18)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h5-16,23-26,28,31-34H,1-4H3,(H,35,36)

>  <InChiKey>
UYQQJVOLRZYZIN-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=CC=C1)C(C)(C)C2=CC=C(C=C2)O)C(C)(C)C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H34O8

>  <Major_Isotope_Mass>
522.225368

>  <ALogP>
4.3582

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00084

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVFQHGDIOXNKIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)C(C)(C)C2=CC=C(C=C2)O)C(C)(C)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C24H26O2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16,25-26H,1-4H3

>  <Precursor_InChIKey>
PVFQHGDIOXNKIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.8971 -3.0 0.0 0
M  V30 13 C -3.8971 -4.5 0.0 0
M  V30 14 C -4.647 -1.7009 0.0 0
M  V30 15 C -5.397 -3.0 0.0 0
M  V30 16 C -5.1961 -5.25 0.0 0
M  V30 17 C -2.598 -5.25 0.0 0
M  V30 18 C -5.1961 -6.75 0.0 0
M  V30 19 C -2.598 -6.75 0.0 0
M  V30 20 C -3.8971 -7.5 0.0 0
M  V30 21 C -6.4952 -7.5 0.0 0
M  V30 22 C -6.4952 -9.0 0.0 0
M  V30 23 C -7.2451 -6.2009 0.0 0
M  V30 24 C -7.9951 -7.5 0.0 0
M  V30 25 C -7.7942 -9.75 0.0 0
M  V30 26 C -5.1961 -9.75 0.0 0
M  V30 27 C -7.7942 -11.25 0.0 0
M  V30 28 C -5.1961 -11.25 0.0 0
M  V30 29 C -6.4952 -12.0 0.0 0
M  V30 30 O -6.4952 -13.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 10 11
M  V30 31 1 19 20
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PJH@HDLBK`@cIIChdliEBeCHhTmHheel\mP@UP@UP@P@@@ !BJGuUS{PDG~X`jUQxJl}`jPCIJl|`JWy@rCvUSy\Br@I~PG{@r@JW?A|V_dBUSqVPL}moyc~VRwl_Y`

>  <Molecule Name>
BTM00085

>  <Molecule Name 2>
BTM00085

>  <InChI>
InChI=1S/C24H26O5S/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(15-11-18)29-30(26,27)28/h5-16,25H,1-4H3,(H,26,27,28)

>  <InChiKey>
FVPZJBCONCDHNF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=CC=C1)C(C)(C)C2=CC=C(C=C2)O)C(C)(C)C3=CC=C(C=C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26O5S

>  <Major_Isotope_Mass>
426.150095

>  <ALogP>
5.7676

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00085

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVFQHGDIOXNKIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)C(C)(C)C2=CC=C(C=C2)O)C(C)(C)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C24H26O2/c1-23(2,17-8-12-21(25)13-9-17)19-6-5-7-20(16-19)24(3,4)18-10-14-22(26)15-11-18/h5-16,25-26H,1-4H3

>  <Precursor_InChIKey>
PVFQHGDIOXNKIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.1932

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -3.0 0.0 0
M  V30 20 C -7.7942 -2.25 0.0 0
M  V30 21 C -5.1961 2.25 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -9.0932 -3.0 0.0 0
M  V30 24 C -9.0932 -4.5 0.0 0
M  V30 25 C -9.8432 -1.7009 0.0 0
M  V30 26 C -10.5932 -3.0 0.0 0
M  V30 27 C -10.3923 -5.25 0.0 0
M  V30 28 C -7.7942 -5.25 0.0 0
M  V30 29 C -10.3923 -6.75 0.0 0
M  V30 30 C -7.7942 -6.75 0.0 0
M  V30 31 C -9.0932 -7.5 0.0 0
M  V30 32 C -11.6913 -7.5 0.0 0
M  V30 33 O -9.0932 -9.0 0.0 0
M  V30 34 C -12.9903 -6.75 0.0 0
M  V30 35 C -11.6913 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 19 20
M  V30 37 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPA@@@DBNIMK@\bfbTTrVfbRfLbaRfTDTRrn^Zjjj`HJj`@jh@@@ !BR@KH_[y@e?sH@gx@rGt~`I_|r@IH@e\}odAW?Gy_Usu~PE\}_e}H@i_|Usv_rWy_eYBUs{Oxg|f_r[Oxe\~_rY?I}Kl

>  <Molecule Name>
BTM00086

>  <Molecule Name 2>
BTM00086

>  <InChI>
InChI=1S/C27H36O8/c1-13(2)17-11-15(7-9-19(17)28)27(5,6)16-8-10-20(18(12-16)14(3)4)34-26-23(31)21(29)22(30)24(35-26)25(32)33/h7-14,21-24,26,28-31H,1-6H3,(H,32,33)

>  <InChiKey>
DNMWEUITTJWXSV-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C(C2=CC(C(C)C)=C(O)C=C2)(C)C)C=C1)C(C)C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O8

>  <Major_Isotope_Mass>
488.241018

>  <ALogP>
3.0146

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00086

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJWIRZQYWANBMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(C2=CC(C(C)C)=C(O)C=C2)(C)C)C=C1)C(C)C

>  <Precursor_InChI>
InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3

>  <Precursor_InChIKey>
IJWIRZQYWANBMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.2089

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C -2.598 -2.25 0.0 0
M  V30 13 C 0.0 2.25 0.0 0
M  V30 14 C -2.598 2.25 0.0 0
M  V30 15 C -3.8971 -3.0 0.0 0
M  V30 16 C -3.8971 -4.5 0.0 0
M  V30 17 C -4.647 -1.7009 0.0 0
M  V30 18 C -5.397 -3.0 0.0 0
M  V30 19 C -5.1961 -5.25 0.0 0
M  V30 20 C -2.598 -5.25 0.0 0
M  V30 21 C -5.1961 -6.75 0.0 0
M  V30 22 C -2.598 -6.75 0.0 0
M  V30 23 C -3.8971 -7.5 0.0 0
M  V30 24 C -6.4952 -7.5 0.0 0
M  V30 25 O -3.8971 -9.0 0.0 0
M  V30 26 C -7.7942 -6.75 0.0 0
M  V30 27 C -6.4952 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 11 12
M  V30 28 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAR@HHpPX@cIIChhdicHhTieEZjuZ`HJj`@j`@@ !BWqY~@IToPAY_J_MxeR}_J\hPWrfUKt@V|wa_J]]}_`CJKwx?u?sWo]^}upI~O}]}u{vHoP

>  <Molecule Name>
BTM00087

>  <Molecule Name 2>
BTM00087

>  <InChI>
InChI=1S/C21H28O5S/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(26-27(23,24)25)18(12-16)14(3)4/h7-14,22H,1-6H3,(H,23,24,25)

>  <InChiKey>
LTVRZMKULNADGV-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C(C2=CC(C(C)C)=C(O)C=C2)(C)C)C=C1)C(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H28O5S

>  <Major_Isotope_Mass>
392.165745

>  <ALogP>
4.424

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00087

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJWIRZQYWANBMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(C2=CC(C(C)C)=C(O)C=C2)(C)C)C=C1)C(C)C

>  <Precursor_InChI>
InChI=1S/C21H28O2/c1-13(2)17-11-15(7-9-19(17)22)21(5,6)16-8-10-20(23)18(12-16)14(3)4/h7-14,22-23H,1-6H3

>  <Precursor_InChIKey>
IJWIRZQYWANBMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.2089

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C 2.598 -2.0 0.0 0
M  V30 9 C 0.866 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 1.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 O 4.3301 -2.0 0.0 0
M  V30 19 C 3.8301 0.866 0.0 0
M  V30 20 C 5.1961 0.4999 0.0 0
M  V30 21 C 4.8301 -0.866 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 23 C 0.1339 -2.9999 0.0 0
M  V30 24 C -0.866 -3.9999 0.0 0
M  V30 25 C -1.866 -2.9999 0.0 0
M  V30 26 C 4.3301 -3.0 0.0 0
M  V30 27 O 3.4641 -3.5 0.0 0
M  V30 28 C 5.1961 -3.5 0.0 0
M  V30 29 C 3.4641 -4.5 0.0 0
M  V30 30 O 6.0621 -3.0 0.0 0
M  V30 31 C 5.1961 -4.5 0.0 0
M  V30 32 C 2.598 -5.0 0.0 0
M  V30 33 C 4.3301 -5.0 0.0 0
M  V30 34 O 6.0621 -5.0 0.0 0
M  V30 35 O 1.732 -4.5 0.0 0
M  V30 36 O 2.598 -6.0 0.0 0
M  V30 37 O 4.3301 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 10 14
M  V30 38 1 13 16
M  V30 39 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PAH@HjekhT\RP@`haHRDaDaDqLQHaDbDfDRDcDaIKCOG`Z@BBBJjjjjjf``@@ !BU?rH@m\}_`AHoWx@U?q~wu_|b@I~wx`B_`A~`Gx@_hAW?H`BW|dUDH`Bb@I_rYTPusw~ou\Bu{u~`C]}_m}W@m\BbKwWo]^}

>  <Molecule Name>
BTM00088

>  <Molecule Name 2>
BTM00088

>  <InChI>
InChI=1S/C28H38O8S/c1-13-9-17(29)15(27(3,4)5)11-19(13)37-20-12-16(28(6,7)8)18(10-14(20)2)35-26-23(32)21(30)22(31)24(36-26)25(33)34/h9-12,21-24,26,29-32H,1-8H3,(H,33,34)

>  <InChiKey>
UBKACTLFXXQJHK-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H38O8S

>  <Major_Isotope_Mass>
534.228739

>  <ALogP>
5.512

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00088

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXIQYSLFEXIOAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3

>  <Precursor_InChIKey>
HXIQYSLFEXIOAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.1966

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0 CHG=1
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.598 -2.25 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 1.299 -2.9999 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 2.598 3.75 0.0 0
M  V30 13 C 3.8971 1.4999 0.0 0
M  V30 14 C 0.0 3.75 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 1.299 4.5 0.0 0
M  V30 18 C -1.299 4.5 0.0 0
M  V30 19 O 6.4951 -3.0 0.0 0
M  V30 20 C 5.7451 1.299 0.0 0
M  V30 21 C 7.7942 0.7499 0.0 0
M  V30 22 C 7.2451 -1.299 0.0 0
M  V30 23 O 1.299 6.0 0.0 0
M  V30 24 C -2.049 3.2009 0.0 0
M  V30 25 C -2.598 5.2499 0.0 0
M  V30 26 C -0.549 5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 1 11 15
M  V30 27 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@bDDm@D@eJf[eewVeiSkAj@BBBJjj`@@ !B_`CWoXb}b@KW?Gx?upI~@Hb}_`CWoXa}u{wW?M\Bu?sW?Gx@_`BUKu|Vu{wWo_MxmG`

>  <Molecule Name>
BTM00089

>  <Molecule Name 2>
BTM00089

>  <InChI>
InChI=1S/C23H32O2S/c1-14-10-18(24)16(22(3,4)5)12-20(14)26(9)21-13-17(23(6,7)8)19(25)11-15(21)2/h10-13H,1-9H3,(H-,24,25)/p+1

>  <InChiKey>
IPKJSZHWKVEAEO-UHFFFAOYSA-O

>  <SMILES>
CC(C1=CC(=C(C=C1O)C)[S+](C2=CC(=C(C=C2C)O)C(C)(C)C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33O2S

>  <Major_Isotope_Mass>
373.220126

>  <ALogP>
6.8259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00089

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXIQYSLFEXIOAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C22H30O2S/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2/h9-12,23-24H,1-8H3

>  <Precursor_InChIKey>
HXIQYSLFEXIOAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.1966

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 27 O -6.0621 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@HIrVkKR[efu{WVUqJbd\vjjjh@J@B`@@ !BEpHWOWx`J@Kg`ky@Esw~pBbByxHW`b`}_b@H@kx_ZMtHw[x_JMvh?Bc]@VAhPdb|o`@h``

>  <Molecule Name>
BTM00090

>  <Molecule Name 2>
BTM00090

>  <InChI>
InChI=1S/C19H20O8/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)

>  <InChiKey>
UPPHHXZHRRBUKA-UHFFFAOYSA-N

>  <SMILES>
C=1(CC=2C=CC(=CC2)O)C=CC(=CC1)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O8

>  <Major_Isotope_Mass>
376.115818

>  <ALogP>
1.4676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00090

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXKLMJQFEQBVLD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(CC=2C=CC(=CC2)O)C=CC(=CC1)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
PXKLMJQFEQBVLD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 C -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 10 11
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAR@HHpQH@cIIChdleDeiJCEZ`@h@H@@@ !BCCnsvrbBypJhoP`B_a?hOP`}_a|hwR`BJCw~XJaBRGp~@BbB

>  <Molecule Name>
BTM00091

>  <Molecule Name 2>
BTM00091

>  <InChI>
InChI=1S/C13H12O5S/c14-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)18-19(15,16)17/h1-8,14H,9H2,(H,15,16,17)

>  <InChiKey>
PLLVURLYRGHZNA-UHFFFAOYSA-N

>  <SMILES>
C=1(CC=2C=CC(=CC2)O)C=CC(=CC1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O5S

>  <Major_Isotope_Mass>
280.040544

>  <ALogP>
2.877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00091

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXKLMJQFEQBVLD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(CC=2C=CC(=CC2)O)C=CC(=CC1)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
PXKLMJQFEQBVLD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -7.7942 -1.9999 0.0 0
M  V30 25 C -6.9282 -3.4999 0.0 0
M  V30 26 C -5.1961 -3.4999 0.0 0
M  V30 27 C -7.7942 0.0 0.0 0
M  V30 28 C -8.6602 -1.4999 0.0 0
M  V30 29 C -6.9282 -4.4999 0.0 0
M  V30 30 C -5.1961 -4.4999 0.0 0
M  V30 31 C -8.6602 -0.4999 0.0 0
M  V30 32 C -6.0621 -4.9999 0.0 0
M  V30 33 O -9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 28 31
M  V30 36 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPA@@@DBNIMK@TfyYm^uvYeU|QRIKYz{yjjjj@BdJBbhH@@ !BEsu~Gq\B_bCgwY_|_a~W`gx`y}tWORbBEpJ~@Bc]ZDIHoBc]j@Hhw_x`oa?h@jc|exIhwPc]?bC~H@`BexHhOP

>  <Molecule Name>
BTM00092

>  <Molecule Name 2>
BTM00092

>  <InChI>
InChI=1S/C25H28O8/c26-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(13-9-16)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6-13,20-23,25-29H,1-5H2,(H,30,31)

>  <InChiKey>
QTSMESCTNWEBMA-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(=C2CCCCC2)C3=CC=C(O)C=C3)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28O8

>  <Major_Isotope_Mass>
456.178418

>  <ALogP>
0.6036

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00092

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POEZOFHZEJTFHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(=C2CCCCC2)C3=CC=C(O)C=C3)C=C1

>  <Precursor_InChI>
InChI=1S/C19H20O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h6-13,20-21H,1-5H2

>  <Precursor_InChIKey>
POEZOFHZEJTFHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 C -4.3301 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -3.4641 -4.4999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0
M  V30 23 C -5.1961 -0.4999 0.0 0
M  V30 24 C -2.598 -4.9999 0.0 0
M  V30 25 O -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 10 11
M  V30 26 1 20 23
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AR@HHpPX@cIIChdlhhhddmiJrvoUj@BdJBb``@@ !Bt?atQJb}euwHPmx@JCvhpda|JCth@b`}_bC~GvbBJ@HW@n`}BCu~HGx`BHHW@jb}

>  <Molecule Name>
BTM00093

>  <Molecule Name 2>
BTM00093

>  <InChI>
InChI=1S/C19H20O5S/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(13-9-16)24-25(21,22)23/h6-13,20H,1-5H2,(H,21,22,23)

>  <InChiKey>
JNMOHXDJYRTEJV-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(=C2CCCCC2)C3=CC=C(O)C=C3)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O5S

>  <Major_Isotope_Mass>
360.103145

>  <ALogP>
2.013

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00093

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POEZOFHZEJTFHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(=C2CCCCC2)C3=CC=C(O)C=C3)C=C1

>  <Precursor_InChI>
InChI=1S/C19H20O2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h6-13,20-21H,1-5H2

>  <Precursor_InChIKey>
POEZOFHZEJTFHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.1463

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.3301 1.0 0.0 0
M  V30 23 C -4.3301 2.0 0.0 0
M  V30 24 C -3.3301 1.0 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -6.0621 -2.9999 0.0 0
M  V30 27 C -6.9282 -3.4999 0.0 0
M  V30 28 C -5.1961 -3.4999 0.0 0
M  V30 29 C -6.9282 -4.4999 0.0 0
M  V30 30 C -5.1961 -4.4999 0.0 0
M  V30 31 C -6.0621 -4.9999 0.0 0
M  V30 32 C -7.7942 -4.9999 0.0 0
M  V30 33 C -4.3301 -4.9999 0.0 0
M  V30 34 O -6.0621 -5.9999 0.0 0
M  V30 35 C -7.2942 -5.866 0.0 0
M  V30 36 C -8.6602 -5.4999 0.0 0
M  V30 37 C -8.2942 -4.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 39 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PA@@@DBNIMKH\bfbTTrVfbbTajbRbRdDTRJn^Zjjj`Hbj`@jj`@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|_m?WOWz@PIXjKu_|uswW?G{_uswWOW{_U?q~w}\}usus^KQx

>  <Molecule Name>
BTM00094

>  <Molecule Name 2>
BTM00094

>  <InChI>
InChI=1S/C29H40O8/c1-14-9-16(12-18(20(14)30)28(3,4)5)11-17-10-15(2)24(19(13-17)29(6,7)8)36-27-23(33)21(31)22(32)25(37-27)26(34)35/h9-10,12-13,21-23,25,27,30-33H,11H2,1-8H3,(H,34,35)

>  <InChiKey>
LFPNEQBYYVFKPP-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C(C)(C)C)C=C(CC2=CC(C(C)(C)C)=C(O)C(=C2)C)C=C1C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H40O8

>  <Major_Isotope_Mass>
516.272318

>  <ALogP>
5.4956

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00094

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKLRVTKRKFEVQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(C)(C)C)C=C(CC2=CC(C(C)(C)C)=C(O)C(=C2)C)C=C1C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-14-9-16(12-18(20(14)24)22(3,4)5)11-17-10-15(2)21(25)19(13-17)23(6,7)8/h9-10,12-13,24-25H,11H2,1-8H3

>  <Precursor_InChIKey>
RKLRVTKRKFEVQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -1.866 1.0 0.0 0
M  V30 15 C -0.866 2.0 0.0 0
M  V30 16 C 0.1339 0.9999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 C -2.598 -2.9999 0.0 0
M  V30 19 C -3.4641 -3.4999 0.0 0
M  V30 20 C -1.732 -3.4999 0.0 0
M  V30 21 C -3.4641 -4.4999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0
M  V30 23 C -2.598 -4.9999 0.0 0
M  V30 24 C -4.3301 -4.9999 0.0 0
M  V30 25 C -0.866 -4.9999 0.0 0
M  V30 26 O -2.598 -5.9999 0.0 0
M  V30 27 C -3.8301 -5.866 0.0 0
M  V30 28 C -5.1961 -5.4999 0.0 0
M  V30 29 C -4.8301 -4.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 11 13
M  V30 30 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoAR@HHpRX@cIIChhheHZhdhdiEFjuZ`Hbj`@jj@@@ !BmGos^x`BupJHoWx?b@JHo]^}bGu~@H`BupJt^?M{bKvH@hb}_`BH?H`B_`BHoWx@b@JH@kQ{|wl

>  <Molecule Name>
BTM00095

>  <Molecule Name 2>
BTM00095

>  <InChI>
InChI=1S/C23H32O5S/c1-14-9-16(12-18(20(14)24)22(3,4)5)11-17-10-15(2)21(28-29(25,26)27)19(13-17)23(6,7)8/h9-10,12-13,24H,11H2,1-8H3,(H,25,26,27)

>  <InChiKey>
QGIQFRXQFCMTDH-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C(C)(C)C)C=C(CC2=CC(C(C)(C)C)=C(O)C(=C2)C)C=C1C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H32O5S

>  <Major_Isotope_Mass>
420.197045

>  <ALogP>
6.905

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00095

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKLRVTKRKFEVQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(C)(C)C)C=C(CC2=CC(C(C)(C)C)=C(O)C(=C2)C)C=C1C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-14-9-16(12-18(20(14)24)22(3,4)5)11-17-10-15(2)21(25)19(13-17)23(6,7)8/h9-10,12-13,24-25H,11H2,1-8H3

>  <Precursor_InChIKey>
RKLRVTKRKFEVQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.0442 -2.049 0.0 0
M  V30 26 C 8.5442 -2.049 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 C 9.0932 1.5 0.0 0
M  V30 29 C 11.6913 0.0 0.0 0
M  V30 30 C 10.3923 2.25 0.0 0
M  V30 31 C 11.6913 1.5 0.0 0
M  V30 32 C 12.9903 -0.75 0.0 0
M  V30 33 O 12.9903 2.25 0.0 0
M  V30 34 C 12.9903 -2.25 0.0 0
M  V30 35 C 14.2894 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 34 35
M  V30 35 1 9 11
M  V30 36 1 19 20
M  V30 37 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPA@@@DBNIMK@\bfbTTrVfbRrTfaRfVDTRrn^Zjjj`HJZ`@jX@@@ !BMswW_Ox?bOwWOWy?u{pAoxb}ustwOPc|?c|HoWx@BOq~Op`B_`BHoP`B_c~@egx@rj?JxKS{`IZ@ekS{rnB@ehBVrn@

>  <Molecule Name>
BTM00096

>  <Molecule Name 2>
BTM00096

>  <InChI>
InChI=1S/C27H32O8/c1-5-7-15-13-17(9-11-19(15)28)27(3,4)18-10-12-20(16(14-18)8-6-2)34-26-23(31)21(29)22(30)24(35-26)25(32)33/h5-6,9-14,21-24,26,28-31H,1-2,7-8H2,3-4H3,(H,32,33)

>  <InChiKey>
WYBILKHAJMAZRE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)C(C2=CC=C(O)C(CC=C)=C2)(C)C)CC=C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H32O8

>  <Major_Isotope_Mass>
484.209718

>  <ALogP>
3.9262

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00096

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOCGGVRGNIEDSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)C(C2=CC=C(O)C(CC=C)=C2)(C)C)CC=C

>  <Precursor_InChI>
InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3

>  <Precursor_InChIKey>
WOCGGVRGNIEDSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1776

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 3.75 0.0 0
M  V30 2 O 4.098 3.75 0.0 0
M  V30 3 O 1.098 3.75 0.0 0
M  V30 4 O 2.598 2.25 0.0 0
M  V30 5 O 2.598 5.25 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 6.4952 1.5 0.0 0
M  V30 12 C 6.4952 0.0 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.0442 -2.049 0.0 0
M  V30 18 C 8.5442 -2.049 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 2.25 0.0 0
M  V30 23 C 11.6913 1.5 0.0 0
M  V30 24 C 12.9904 -0.75 0.0 0
M  V30 25 O 12.9904 2.25 0.0 0
M  V30 26 C 12.9904 -2.25 0.0 0
M  V30 27 C 14.2894 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 11 12
M  V30 28 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAR@HHpPX@cIIChhdleIhTieeZjuZ`HJZ`@jP@@ !Brf@@JWy?mwspoWy?|Gsp?[^}|Gwp_K]||Kvwo]PG|GrKAp@VeV?TA}PGeV|@EmPGu@\@E`

>  <Molecule Name>
BTM00097

>  <Molecule Name 2>
BTM00097

>  <InChI>
InChI=1S/C21H24O5S/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(26-27(23,24)25)16(14-18)8-6-2/h5-6,9-14,22H,1-2,7-8H2,3-4H3,(H,23,24,25)

>  <InChiKey>
LEQAWZKNAAYXMF-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)C(C2=CC=C(O)C(CC=C)=C2)(C)C)CC=C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O5S

>  <Major_Isotope_Mass>
388.134445

>  <ALogP>
5.3356

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00097

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOCGGVRGNIEDSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)C(C2=CC=C(O)C(CC=C)=C2)(C)C)CC=C

>  <Precursor_InChI>
InChI=1S/C21H24O2/c1-5-7-15-13-17(9-11-19(15)22)21(3,4)18-10-12-20(23)16(14-18)8-6-2/h5-6,9-14,22-23H,1-2,7-8H2,3-4H3

>  <Precursor_InChIKey>
WOCGGVRGNIEDSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1776

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -7.7942 -1.9999 0.0 0
M  V30 25 C -7.7942 0.0 0.0 0
M  V30 26 C -8.6602 -1.4999 0.0 0
M  V30 27 C -8.6602 -0.4999 0.0 0
M  V30 28 O -9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@H@@HIrVk[R[efu{WYm\Rhifmjjjj@Bh@J@@@ !BR@I~PD`}_e?H`hb}_dBHwWy_rHIH?E_]RCw~_u^BEutw`u^Be{uW`ky_?dCgOQ^B]xIwOU\B

>  <Molecule Name>
BTM00098

>  <Molecule Name 2>
BTM00098

>  <InChI>
InChI=1S/C20H22O8/c1-10(11-2-6-13(21)7-3-11)12-4-8-14(9-5-12)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h2-10,15-18,20-24H,1H3,(H,25,26)

>  <InChiKey>
ZLIQHBWCMSGZCU-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22O8

>  <Major_Isotope_Mass>
390.131468

>  <ALogP>
1.6714

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00098

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCNHNBLSNVSJTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)C

>  <Precursor_InChI>
InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3

>  <Precursor_InChIKey>
HCNHNBLSNVSJTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0993

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 C -5.1961 -1.4999 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 O -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 10 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAR@HHpSH@cIIChdlhidmITTkT@EP@PPuP@ !B]Gosny]|RHIWwPE?U?rWWS\CUpIWOU^Boe}~PN\}ypIw?G\}ewp

>  <Molecule Name>
BTM00099

>  <Molecule Name 2>
BTM00099

>  <InChI>
InChI=1S/C14H14O5S/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(9-5-12)19-20(16,17)18/h2-10,15H,1H3,(H,16,17,18)

>  <InChiKey>
FJWLIYJQQXEOND-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(C=2C=CC(OS(O)(=O)=O)=CC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14O5S

>  <Major_Isotope_Mass>
294.056195

>  <ALogP>
3.0808

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00099

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCNHNBLSNVSJTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(C=2C=CC(O)=CC2)C

>  <Precursor_InChI>
InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3

>  <Precursor_InChIKey>
HCNHNBLSNVSJTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0993

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 2.598 -2.25 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 3.8971 -1.5 0.0 0
M  V30 24 C 1.299 -2.9999 0.0 0
M  V30 25 C 3.8971 -3.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 C 1.299 -4.4999 0.0 0
M  V30 28 C 3.8971 -4.5 0.0 0
M  V30 29 C 2.598 -5.25 0.0 0
M  V30 30 O 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 18 19
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PA@@@DBNIMKKdfyYm^uvf]|QRIKXyjjjj@BjB@h@@@ !BbCvH_Gx?u{vHO_y?bGr~O}\}bCvHO]]|_c?wo_x@e?pO@ox@MxHK^M_}]C`jxA~iMxIs^Blx_|gsn@

>  <Molecule Name>
BTM00100

>  <Molecule Name 2>
BTM00100

>  <InChI>
InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28)

>  <InChiKey>
BQAKSRYZEJBTTA-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26O8

>  <Major_Isotope_Mass>
418.162768

>  <ALogP>
1.5905

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00100

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTVITOHKHWFJKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)(CC)C

>  <Precursor_InChI>
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

>  <Precursor_InChIKey>
HTVITOHKHWFJKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0 CFG=2
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 2.598 -0.9999 0.0 0
M  V30 16 C 0.866 -1.9999 0.0 0
M  V30 17 C 2.598 -2.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 0.866 -2.9999 0.0 0
M  V30 20 C 2.598 -3.0 0.0 0
M  V30 21 C 1.732 -3.4999 0.0 0
M  V30 22 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 10 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AR@HHpRh@cIIChdliEEemIVRkT@ETDAACU@@ !BW~Z~@DBVUR}JDONXPAYJTLk@PA[JxHb}?`A_egx?rOsW@lb}lKvp?Da}

>  <Molecule Name>
BTM00101

>  <Molecule Name 2>
BTM00101

>  <InChI>
InChI=1S/C16H18O5S/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(11-7-13)21-22(18,19)20/h4-11,17H,3H2,1-2H3,(H,18,19,20)

>  <InChiKey>
NDYFRUNPOKGCQL-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)OS(O)(=O)=O)(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O5S

>  <Major_Isotope_Mass>
322.087495

>  <ALogP>
2.9999

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00101

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTVITOHKHWFJKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)(CC)C

>  <Precursor_InChI>
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

>  <Precursor_InChIKey>
HTVITOHKHWFJKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 1.0 0.0 0
M  V30 2 C 10.3923 1.5 0.0 0
M  V30 3 O 10.3923 2.5 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 O 8.6602 1.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 7.7942 0.9999 0.0 0
M  V30 8 O 10.3923 -0.4999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 O 6.9282 1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 4.3301 0.9999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 3.4641 -1.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 3.4641 0.5 0.0 0
M  V30 24 C 2.598 -2.0 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 2.598 -3.0 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 33 O 3.4641 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PE@@@DBNIMKGo`TfyYm^uvf]WdQRIKZyjjjj@BjBBFh@@@ !BbCvH_Gx?u{vHO_y?bGr~O}\}bCvHO]]|_c?wo_x@epHO@ox@MxHK^M_}]C`jxA~iMxIs^Blxuwu?r[x?MxKsn@

>  <Molecule Name>
BTM00102

>  <Molecule Name 2>
BTM00102

>  <InChI>
InChI=1S/C23H26O10/c1-23(11-10-16(25)26,12-2-6-14(24)7-3-12)13-4-8-15(9-5-13)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h2-9,17-20,22,24,27-29H,10-11H2,1H3,(H,25,26)(H,30,31)

>  <InChiKey>
POFNTLOEYZPVLE-UHFFFAOYSA-N

>  <SMILES>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26O10

>  <Major_Isotope_Mass>
462.152597

>  <ALogP>
1.141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00102

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.1205

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.866 -1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C 1.732 1.4999 0.0 0
M  V30 23 C 0.0 1.4999 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C 1.732 -1.5 0.0 0
M  V30 26 C 1.732 2.5 0.0 0
M  V30 27 C 0.0 2.5 0.0 0
M  V30 28 C 0.0 -2.4999 0.0 0
M  V30 29 C 1.732 -2.5 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 C 0.866 -3.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 33 O 0.866 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 27 30
M  V30 35 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PE@@@DBNIMKGO`\bfbTTrVaRdTTrRVrDTVnN^Zjjjfjh@@@j@@@ !B_dBW@l`BrKu~pH`BepKH@lb}_lA~PGy_r@IWO\b}_e?Ho\iPHBe~WrBVLxPjsprDRcCJXFAi@LfsVEQxbe@`ZP

>  <Molecule Name>
BTM00103

>  <Molecule Name 2>
BTM00103

>  <InChI>
InChI=1S/C23H26O10/c1-23(12-2-6-14(24)7-3-12,13-4-8-15(25)9-5-13)11-10-16(26)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h2-9,17-20,22,24-25,27-29H,10-11H2,1H3,(H,30,31)

>  <InChiKey>
WHIGZTWFCZDSRS-UHFFFAOYSA-N

>  <SMILES>
C(CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(C=2C=CC(=CC2)O)(C3=CC=C(C=C3)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26O10

>  <Major_Isotope_Mass>
462.152597

>  <ALogP>
1.141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00103

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.1205

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 1.4999 0.0 0
M  V30 2 O 10.9413 0.2009 0.0 0
M  V30 3 O 12.4413 2.799 0.0 0
M  V30 4 O 10.3923 2.2499 0.0 0
M  V30 5 O 12.9903 0.7499 0.0 0
M  V30 6 C 9.0932 1.4999 0.0 0
M  V30 7 C 7.7942 2.2499 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 5.1961 0.75 0.0 0
M  V30 16 C 3.8971 -3.0 0.0 0
M  V30 17 C 6.4951 -2.9999 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 3.8971 -4.5 0.0 0
M  V30 20 C 6.4951 -4.4999 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 5.1961 -5.25 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 25 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 10 11
M  V30 26 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAr@HHpQoQ`BLddNbRrdTVRVbdkMUj@BjBBF`aj`@ !BW~Z~@DBVUR}JDONXPAYJTLk@PA[JxHb}?`A_egx?rOsW@lb}lKw~@K@BbOsW@da}

>  <Molecule Name>
BTM00104

>  <Molecule Name 2>
BTM00104

>  <InChI>
InChI=1S/C17H18O7S/c1-17(11-10-16(19)20,12-2-6-14(18)7-3-12)13-4-8-15(9-5-13)24-25(21,22)23/h2-9,18H,10-11H2,1H3,(H,19,20)(H,21,22,23)

>  <InChiKey>
RHZBWOUJQNPRGB-UHFFFAOYSA-N

>  <SMILES>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18O7S

>  <Major_Isotope_Mass>
366.077324

>  <ALogP>
2.5504

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00104

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.1205

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.866 -1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 C 0.0 1.4999 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 1.732 2.5 0.0 0
M  V30 19 C 0.0 2.5 0.0 0
M  V30 20 C 0.0 -2.4999 0.0 0
M  V30 21 C 1.732 -2.5 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 23 C 0.866 -3.0 0.0 0
M  V30 24 O 0.866 4.0 0.0 0
M  V30 25 O 0.866 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 19 22
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikaP@B@PshtfumZYmU}STkVjZj`@@B`@@ !Boe}HwU\}UxIWO[y_UxIWOU^BUsws~GQxUpJ~GrjP[rfWWS\CL?aKn@E?OteWwWMx

>  <Molecule Name>
BTM00105

>  <Molecule Name 2>
BTM00105

>  <InChI>
InChI=1S/C19H21NO5/c1-19(13-2-6-15(21)7-3-13,14-4-8-16(22)9-5-14)11-10-17(23)20-12-18(24)25/h2-9,21-22H,10-12H2,1H3,(H,20,23)(H,24,25)

>  <InChiKey>
XMTHMNDPVRZYHY-UHFFFAOYSA-N

>  <SMILES>
C(CCC(=O)NCC(O)=O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H21NO5

>  <Major_Isotope_Mass>
343.141973

>  <ALogP>
2.1066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00105

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(=O)O)(C=1C=CC(=CC1)O)(C2=CC=C(C=C2)O)C

>  <Precursor_InChI>
InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
VKOUCJUTMGHNOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.1205

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 N -6.9282 -0.4999 0.0 0
M  V30 24 C -7.7942 -1.9999 0.0 0
M  V30 25 C -6.9282 -3.4999 0.0 0
M  V30 26 C -5.1961 -3.4999 0.0 0
M  V30 27 C -7.7942 0.0 0.0 0
M  V30 28 C -8.6602 -1.4999 0.0 0
M  V30 29 C -6.9282 -4.4999 0.0 0
M  V30 30 C -5.1961 -4.4999 0.0 0
M  V30 31 C -8.6602 -0.4999 0.0 0
M  V30 32 C -6.0621 -4.9999 0.0 0
M  V30 33 O -6.0621 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 28 31
M  V30 36 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXA@@F`DBNIMK@\bfbTTrVfRrbbbRRqDTbRv^n~Zjjj`@j@@@J@@@@ !BrKuH`oy_U}wHOPD?RHK~w}]]rCwHOY_|?e}ww[y@ypIw@ky@UpI~PE\}UpIH@e\Boa}~PGy@eytw@t`B`W?WWP

>  <Molecule Name>
BTM00106

>  <Molecule Name 2>
BTM00106

>  <InChI>
InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)

>  <InChiKey>
RRVPDCNRRXUDQK-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C2=CC=C(O)C=C2)C=3N=CC=CC3)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>
4-[(4-Hydroxyphenyl)(pyridin-2-yl)methyl]phenyl beta-D-glucopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H23NO8

>  <Major_Isotope_Mass>
453.142367

>  <ALogP>
2.262

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00106

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJROKJGQSPMTKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C2=CC=C(O)C=C2)C=3N=CC=CC3)C=C1

>  <Precursor_InChI>
InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

>  <Precursor_InChIKey>
LJROKJGQSPMTKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1102

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0 CFG=1
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 N -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 C -4.3301 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -3.4641 -4.4999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0
M  V30 23 C -5.1961 -0.4999 0.0 0
M  V30 24 C -2.598 -4.9999 0.0 0
M  V30 25 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 2 21 24
M  V30 24 1 24 25
M  V30 25 1 10 11
M  V30 26 1 20 23
M  V30 27 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{aR@GPQ``pAFRRGQIYQQQIIXrUem^kT@EP@@A@PtP@ !BcKmsV|aBy?rhoPbB?a?hOP`}?a|hOWx_J@HhOQ\}JCw~XGx__a~hpda|Esw^@LaB

>  <Molecule Name>
BTM00107

>  <Molecule Name 2>
BTM00107

>  <InChI>
InChI=1S/C18H15NO5S/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23/h1-12,18,20H,(H,21,22,23)

>  <InChiKey>
GZBRDXXUGWPICA-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(C2=CC=C(O)C=C2)C=3N=CC=CC3)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H15NO5S

>  <Major_Isotope_Mass>
357.067094

>  <ALogP>
3.6714

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00107

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJROKJGQSPMTKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(C2=CC=C(O)C=C2)C=3N=CC=CC3)C=C1

>  <Precursor_InChI>
InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

>  <Precursor_InChIKey>
LJROKJGQSPMTKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1102

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2537 0.0 0
M  V30 2 C -1.2999 -4.5031 0.0 0
M  V30 3 O -2.5999 -5.2537 0.0 0
M  V30 4 C -1.2999 -3.0021 0.0 0
M  V30 5 O -2.5999 -2.2515 0.0 0
M  V30 6 C 0.0 -2.2515 0.0 0
M  V30 7 C -2.5999 -0.7505 0.0 0
M  V30 8 O 1.2999 -3.0021 0.0 0
M  V30 9 C 0.0 -0.7505 0.0 0
M  V30 10 O -3.8998 0.0 0.0 0
M  V30 11 C -1.2999 0.0 0.0 0
M  V30 12 O 1.2999 0.0 0.0 0
M  V30 13 C -5.1998 -0.7505 0.0 0
M  V30 14 O -1.2999 1.501 0.0 0
M  V30 15 C -6.4997 0.0 0.0 0
M  V30 16 C -5.1998 -2.2515 0.0 0
M  V30 17 C -7.7997 -0.7505 0.0 0
M  V30 18 C -6.4997 1.501 0.0 0
M  V30 19 C -6.4997 -3.0021 0.0 0
M  V30 20 C -3.8998 -3.0021 0.0 0
M  V30 21 C -7.7997 -2.2515 0.0 0
M  V30 22 C -8.0008 1.501 0.0 0
M  V30 23 C -6.4997 3.0021 0.0 0
M  V30 24 C -4.9987 1.501 0.0 0
M  V30 25 C -3.2497 -1.7046 0.0 0
M  V30 26 C -2.5999 -3.7526 0.0 0
M  V30 27 C -4.6504 -4.302 0.0 0
M  V30 28 C -9.0997 -3.0021 0.0 0
M  V30 29 C -9.0997 -4.5031 0.0 0
M  V30 30 C -9.8501 -1.7021 0.0 0
M  V30 31 C -10.6007 -3.0021 0.0 0
M  V30 32 C -10.3996 -5.2537 0.0 0
M  V30 33 C -7.7997 -5.2537 0.0 0
M  V30 34 C -10.3996 -6.7547 0.0 0
M  V30 35 C -7.7997 -6.7547 0.0 0
M  V30 36 C -9.0997 -7.5053 0.0 0
M  V30 37 C -11.6996 -7.5053 0.0 0
M  V30 38 C -6.4997 -7.5053 0.0 0
M  V30 39 O -9.0997 -9.0063 0.0 0
M  V30 40 C -10.949 -8.8052 0.0 0
M  V30 41 C -12.9995 -8.2558 0.0 0
M  V30 42 C -12.4501 -6.2053 0.0 0
M  V30 43 C -5.7492 -6.2053 0.0 0
M  V30 44 C -5.1998 -8.2558 0.0 0
M  V30 45 C -7.2503 -8.8052 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 37 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 1 38 45
M  V30 45 1 9 11
M  V30 46 1 19 21
M  V30 47 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek_PA@@@DBNIMKFRaHrDRDcDSHrDaDbLbDFHRBQHQDbDbAEDbd\VjjjhBHjjj`@jjj`@@@ !BR@KH_[y@e?sH@gx@rGt~`I_|r@IH@e\}odA~Wu_|UswHoU\}_dAW@gy_ri@`JT`Bg|dUdE\}g|e~WyVPe\~s~I?Ig|fs~IWOl?b_rY?IHBe~Wy?IEYAH@`

>  <Molecule Name>
BTM00108

>  <Molecule Name 2>
BTM00108

>  <InChI>
InChI=1S/C37H56O8/c1-33(2,3)21-15-19(16-22(25(21)38)34(4,5)6)37(13,14)20-17-23(35(7,8)9)29(24(18-20)36(10,11)12)44-32-28(41)26(39)27(40)30(45-32)31(42)43/h15-18,26-28,30,32,38-41H,1-14H3,(H,42,43)

>  <InChiKey>
XQVSCAKSZFYFBG-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C(C2=CC(=C(O)C(C(C)(C)C)=C2)C(C)(C)C)(C)C)C(C)(C)C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H56O8

>  <Major_Isotope_Mass>
628.397519

>  <ALogP>
7.782

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00108

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHPKIUDQDCWRKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C(C2=CC(=C(O)C(C(C)(C)C)=C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C31H48O2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)31(13,14)20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

>  <Precursor_InChIKey>
QHPKIUDQDCWRKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.3654

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6066 -0.7524 0.0 0
M  V30 2 O 2.2304 -2.0557 0.0 0
M  V30 3 O 3.3591 0.5508 0.0 0
M  V30 4 O 1.3033 0.0 0.0 0
M  V30 5 O 3.9099 -1.5049 0.0 0
M  V30 6 C 0.0 -0.7524 0.0 0
M  V30 7 C -1.3033 0.0 0.0 0
M  V30 8 C 0.0 -2.2574 0.0 0
M  V30 9 C -2.6066 -0.7524 0.0 0
M  V30 10 C -1.3033 1.5049 0.0 0
M  V30 11 C -1.3033 -3.0098 0.0 0
M  V30 12 C 1.3033 -3.0098 0.0 0
M  V30 13 C -2.6066 -2.2574 0.0 0
M  V30 14 C -2.8082 1.5049 0.0 0
M  V30 15 C -1.3033 3.0098 0.0 0
M  V30 16 C 0.2016 1.5049 0.0 0
M  V30 17 C 1.8214 -1.6389 0.0 0
M  V30 18 C 2.6066 -3.7623 0.0 0
M  V30 19 C 0.5508 -4.3132 0.0 0
M  V30 20 C -3.9099 -3.0098 0.0 0
M  V30 21 C -3.9099 -4.5148 0.0 0
M  V30 22 C -4.6623 -1.7065 0.0 0
M  V30 23 C -5.4148 -3.0099 0.0 0
M  V30 24 C -5.2132 -5.2672 0.0 0
M  V30 25 C -2.6066 -5.2672 0.0 0
M  V30 26 C -5.2132 -6.7722 0.0 0
M  V30 27 C -2.6066 -6.7722 0.0 0
M  V30 28 C -3.9099 -7.5247 0.0 0
M  V30 29 C -6.5165 -7.5247 0.0 0
M  V30 30 C -1.3033 -7.5247 0.0 0
M  V30 31 O -3.9099 -9.0296 0.0 0
M  V30 32 C -5.7641 -8.828 0.0 0
M  V30 33 C -7.8199 -8.2771 0.0 0
M  V30 34 C -7.269 -6.2213 0.0 0
M  V30 35 C -0.5508 -6.2213 0.0 0
M  V30 36 C 0.0 -8.2771 0.0 0
M  V30 37 C -2.0557 -8.828 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 30 37
M  V30 37 1 11 13
M  V30 38 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVPJH@HDLBG`@`hbHKHRDaDbLbDFHRBQHQDbDbECEmej@bJjjh@Jjj`@@@ !B@Be~_|i`Ord@Eli`u@\@Ehlx@AZU[}PGrfBKA{^|Ore~_p@i@AXi@KrwXLiorccTJP@i@CcT[|hxuBd@JP@iOw}~XITGuKsp

>  <Molecule Name>
BTM00109

>  <Molecule Name 2>
BTM00109

>  <InChI>
InChI=1S/C31H48O5S/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)31(13,14)20-17-23(29(7,8)9)26(36-37(33,34)35)24(18-20)30(10,11)12/h15-18,32H,1-14H3,(H,33,34,35)

>  <InChiKey>
DVQQZQCABPQSPN-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C(C2=CC(=C(O)C(C(C)(C)C)=C2)C(C)(C)C)(C)C)C(C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H48O5S

>  <Major_Isotope_Mass>
532.322246

>  <ALogP>
9.1914

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00109

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHPKIUDQDCWRKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C(C2=CC(=C(O)C(C(C)(C)C)=C2)C(C)(C)C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C31H48O2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)31(13,14)20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

>  <Precursor_InChIKey>
QHPKIUDQDCWRKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.3654

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 0.0 -0.75 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O 1.299 -2.9999 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O -1.299 1.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C 1.299 -4.4999 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O 0.0 -5.2499 0.0 0
M  V30 18 C 2.598 -5.25 0.0 0
M  V30 19 O 6.4951 -3.0 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 21 C 0.0 -6.7499 0.0 0
M  V30 22 O 3.8971 -4.5 0.0 0
M  V30 23 C 2.598 -6.75 0.0 0
M  V30 24 C -1.299 -7.4999 0.0 0
M  V30 25 C 1.299 -7.5 0.0 0
M  V30 26 O 3.8971 -7.5 0.0 0
M  V30 27 O -2.598 -6.7499 0.0 0
M  V30 28 O -1.299 -8.9999 0.0 0
M  V30 29 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 15
M  V30 30 1 13 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@j@NJBgMYkv\@QdbbbbTRQtRRafTTgF|t]@DDDEUUTtD@@ !Bu{vH_]_|_c}~Ox`B_`CWo]^}u{vH_Xa}u?q~Oxc|m{u~`M^}bGwW?Hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM00110

>  <Molecule Name 2>
BTM00110

>  <InChI>
InChI=1S/C18H18O10S/c19-7-1-3-11(9(21)5-7)29-12-4-2-8(20)6-10(12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h1-6,13-16,18-24H,(H,25,26)

>  <InChiKey>
INHABIGYSJTHKT-UHFFFAOYSA-N

>  <SMILES>
S(C1=C(C=C(C=C1)O)O)C2=C(C=C(C=C2)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O10S

>  <Major_Isotope_Mass>
426.062068

>  <ALogP>
1.3314

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00110

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=C(C=C(C=C1)O)O)C2=C(C=C(C=C2)O)O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H

>  <Precursor_InChIKey>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 0.0 -0.75 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O 1.299 -2.9999 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O -1.299 1.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C 5.1961 -2.25 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 O 6.4951 -3.0 0.0 0
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 O 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 6.4951 0.0 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 O 9.0932 1.4999 0.0 0
M  V30 27 O 11.6913 -4.5 0.0 0
M  V30 28 O 12.9903 -2.25 0.0 0
M  V30 29 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 9 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 14
M  V30 30 1 13 15
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@j@NJ|EMYkv\@QdbbbbTVNRtRbfTTkF\t]@DD@UUUTtD@@ !BU?rH@gx@usvHoWz@b@IW?E_|_m~H@h`Busu~`E_|b@KWO_z?UpKWoWz@Mwu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM00111

>  <Molecule Name 2>
BTM00111

>  <InChI>
InChI=1S/C18H18O10S/c19-7-1-3-11(9(20)5-7)29-12-4-2-8(6-10(12)21)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h1-6,13-16,18-24H,(H,25,26)

>  <InChiKey>
IYCMFJXEPIZPSK-UHFFFAOYSA-N

>  <SMILES>
S(C1=C(C=C(C=C1)O)O)C2=C(C=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O10S

>  <Major_Isotope_Mass>
426.062068

>  <ALogP>
1.3314

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00111

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=C(C=C(C=C1)O)O)C2=C(C=C(C=C2)O)O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H

>  <Precursor_InChIKey>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0 CHG=1
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 C 0.0 1.4999 0.0 0
M  V30 9 O 0.866 -1.9999 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 2.598 0.9999 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 2.5 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 O 4.3301 -2.0 0.0 0
M  V30 18 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 11 15
M  V30 19 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdy@RDAZCD@PB\dbbfbTVNRgV}T@PPAP@@@ !Bu{u~@Hb}upI~Oxc|upI~@M^}u{vHoWx@_`A~O}\Bu{u~@@

>  <Molecule Name>
BTM00112

>  <Molecule Name 2>
BTM00112

>  <InChI>
InChI=1S/C13H12O4S/c1-18(12-4-2-8(14)6-10(12)16)13-5-3-9(15)7-11(13)17/h2-7H,1H3,(H3-,14,15,16,17)/p+1

>  <InChiKey>
MHITXLIKTAHJJX-UHFFFAOYSA-O

>  <SMILES>
[S+](C1=C(C=C(C=C1)O)O)(C2=C(C=C(C=C2)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13O4S

>  <Major_Isotope_Mass>
265.053455

>  <ALogP>
2.6453

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00112

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=C(C=C(C=C1)O)O)C2=C(C=C(C=C2)O)O

>  <Precursor_InChI>
InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H

>  <Precursor_InChIKey>
WEMYXYMZQRSPIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0299

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Cl 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7451 -4.299 0.0 0
M  V30 16 C 7.2451 -4.299 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 Cl 11.6913 -3.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 Cl 9.0932 1.5 0.0 0
M  V30 33 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 7 10
M  V30 34 1 19 23
M  V30 35 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PAB@BMHnemc`PH`RHnbOhcHhhdheCHeECLdhmDvIDfighHJJjj`jAjJH@@@ !B_dAH@i\BrKu~`Gz@R@IH@i\BepJ~@L`}l?aWOWSxR@I~Wxc|g|gJdGy@rCuHO[Oxl?aW?Dc|ROr_r\jPriBs~@

>  <Molecule Name>
BTM00113

>  <Molecule Name 2>
BTM00113

>  <InChI>
InChI=1S/C21H20Cl4O8/c1-21(2,7-3-9(22)13(26)10(23)4-7)8-5-11(24)17(12(25)6-8)32-20-16(29)14(27)15(28)18(33-20)19(30)31/h3-6,14-16,18,20,26-29H,1-2H3,(H,30,31)

>  <InChiKey>
FPAZMWKXMKTZCA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C2)Cl)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20Cl4O8

>  <Major_Isotope_Mass>
539.991228

>  <ALogP>
5.2202

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00113

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C

>  <Precursor_InChI>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
363.9591

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 Cl 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 O -0.75 0.549 0.0 0
M  V30 13 O 0.75 -2.049 0.0 0
M  V30 14 O -1.299 -1.5 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.7452 -4.299 0.0 0
M  V30 17 C 7.2452 -4.299 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 11.6913 -3.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Cl 9.0932 1.5 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 7 10
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAR`BZMXXHc`PJHkD]bLbbbRbTadlJTVYHkXHJIZh@b`@@ !Bu@^U[p@VOrgTA}PGbsbU[p@V@AZUXOA|Ore~_?A|eVCpo[^}_g}~_?A}m{vw_Wy?

>  <Molecule Name>
BTM00114

>  <Molecule Name 2>
BTM00114

>  <InChI>
InChI=1S/C15H12Cl4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)

>  <InChiKey>
BHVOYIVCAHFPDX-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(OS(O)(=O)=O)C(=C2)Cl)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12Cl4O5S

>  <Major_Isotope_Mass>
443.915955

>  <ALogP>
6.6296

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00114

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C

>  <Precursor_InChI>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
363.9591

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 2.25 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 C 16.8875 4.5 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 O 18.1865 3.75 0.0 0
M  V30 6 C 16.8875 6.0 0.0 0
M  V30 7 C 14.2894 6.0 0.0 0
M  V30 8 Cl 18.1865 6.75 0.0 0
M  V30 9 C 15.5884 6.75 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 13.7403 8.049 0.0 0
M  V30 13 C 12.2403 8.049 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 11.6913 4.5 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.75 0.0 0
M  V30 18 Cl 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 O 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\AB@NmbRBecd\V^PHcbHbbL`cHhhmDYEBeEeeDhildhiXpHDeAAET@QUULuTuL@@@ !Bu?sW_Wx@_c?W@m_|uwu~@Gx@WrfH@iTPeR?s^E|iWrfUK?Mx|wa_JU|i|wa_J\hP|wa@EoMxraA_J\hP|wcs^E|iWrgJDITo|wcJDE|i

>  <Molecule Name>
BTM00115

>  <Molecule Name 2>
BTM00115

>  <InChI>
InChI=1S/C25H28Cl3N3O8S/c1-25(2,11-5-13(26)21(35)14(27)6-11)12-7-15(28)22(36)18(8-12)40-10-17(23(37)30-9-20(33)34)31-19(32)4-3-16(29)24(38)39/h5-8,16-17,35-36H,3-4,9-10,29H2,1-2H3,(H,30,37)(H,31,32)(H,33,34)(H,38,39)

>  <InChiKey>
WBGOOXYTGJLOKG-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(=C(O)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28Cl3N3O8S

>  <Major_Isotope_Mass>
635.066269

>  <ALogP>
3.4134

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00115

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C

>  <Precursor_InChI>
InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
KYPYTERUKNKOLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
363.9591

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -8.9999 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -8.9999 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.2499 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 8.3432 1.299 0.0 0
M  V30 22 C 10.3923 0.7499 0.0 0
M  V30 23 C 9.8432 -1.299 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 3.8971 1.5 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 1.299 1.5 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 31 C 0.0 2.2499 0.0 0
M  V30 32 C 2.598 2.25 0.0 0
M  V30 33 C 0.0 -2.25 0.0 0
M  V30 34 C -1.299 0.0 0.0 0
M  V30 35 C 0.0 3.75 0.0 0
M  V30 36 C -1.299 1.4999 0.0 0
M  V30 37 C 2.598 3.75 0.0 0
M  V30 38 C -1.299 -3.0 0.0 0
M  V30 39 C 1.299 -2.9999 0.0 0
M  V30 40 C -2.598 -0.75 0.0 0
M  V30 41 C 1.299 4.5 0.0 0
M  V30 42 C 3.8971 4.5 0.0 0
M  V30 43 C -2.598 -2.25 0.0 0
M  V30 44 C -3.8971 0.0 0.0 0
M  V30 45 O 1.299 6.0 0.0 0
M  V30 46 C 4.6471 3.2009 0.0 0
M  V30 47 C 5.1961 5.25 0.0 0
M  V30 48 C 3.1471 5.799 0.0 0
M  V30 49 O -3.8971 -3.0 0.0 0
M  V30 50 C -3.1471 1.299 0.0 0
M  V30 51 C -5.1961 0.7499 0.0 0
M  V30 52 C -4.6471 -1.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 2 35 41
M  V30 41 1 37 42
M  V30 42 2 38 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 42 47
M  V30 47 1 42 48
M  V30 48 1 43 49
M  V30 49 1 44 50
M  V30 50 1 44 51
M  V30 51 1 44 52
M  V30 52 1 9 11
M  V30 53 1 19 20
M  V30 54 1 37 41
M  V30 55 1 40 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb~pI@@@DBNIMKCP|bfbTTrVfbRdR\VbbbbTRrrTbT`bbVQHoJkUUUTAAUUU@AAAEUUT@@@@ !Bu{u~O}_|_`AWoS]|_c|w@gx@U{wWoXc|upI~@Ha}b@KW?H`BbGwWo[Qx\wbH_X`BbGu~@H`B_`BH_X`Bu?q~Ox`B_`BHoWx@bGwWoXb}u?sW?H`Bb@I~@Gx@UR}_Eha}bGusnKQx

>  <Molecule Name>
BTM00116

>  <Molecule Name 2>
BTM00116

>  <InChI>
InChI=1S/C43H60O9/c1-21(25-18-31(43(11,12)13)34(17-24(25)4)51-40-37(48)35(46)36(47)38(52-40)39(49)50)14-28(26-19-29(41(5,6)7)32(44)15-22(26)2)27-20-30(42(8,9)10)33(45)16-23(27)3/h15-21,28,35-38,40,44-48H,14H2,1-13H3,(H,49,50)

>  <InChiKey>
QXPFMZUXKBKBOF-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=C(C1)C(C)(C)C)O)C)C(C=2C(=CC(=C(C2)C(C)(C)C)O)C)CC(C=3C(=CC(=C(C3)C(C)(C)C)OC4OC(C(O)C(O)C4O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H60O9

>  <Major_Isotope_Mass>
720.423733

>  <ALogP>
8.1429

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00116

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRWJPWSKLXYEPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=C(C1)C(C)(C)C)O)C)C(C=2C(=CC(=C(C2)C(C)(C)C)O)C)CC(C=3C(=CC(=C(C3)C(C)(C)C)O)C)C

>  <Precursor_InChI>
InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3

>  <Precursor_InChIKey>
PRWJPWSKLXYEPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
544.3916

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -1.4999 0.0 0
M  V30 2 C 9.5262 -1.9999 0.0 0
M  V30 3 O 9.5262 -2.9999 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 O 7.7942 -1.9999 0.0 0
M  V30 6 C 8.6602 -0.4999 0.0 0
M  V30 7 C 6.9282 -1.4999 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 6.0621 -1.9999 0.0 0
M  V30 11 C 6.9282 -0.4999 0.0 0
M  V30 12 O 7.7942 1.0 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 4.3301 -1.9999 0.0 0
M  V30 16 C 5.1961 -0.4999 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 4.3301 -2.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 3.3301 -3.0 0.0 0
M  V30 22 C 4.3301 -3.9999 0.0 0
M  V30 23 C 5.3301 -2.9999 0.0 0
M  V30 24 C 4.3301 1.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 2.598 1.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 1.732 1.4999 0.0 0
M  V30 29 C 3.4641 1.5 0.0 0
M  V30 30 C 1.732 -1.5 0.0 0
M  V30 31 C 1.732 2.4999 0.0 0
M  V30 32 C 0.866 0.9999 0.0 0
M  V30 33 C 3.4641 2.5 0.0 0
M  V30 34 C 0.866 -2.0 0.0 0
M  V30 35 C 2.598 -2.0 0.0 0
M  V30 36 C 2.598 3.0 0.0 0
M  V30 37 C 4.3301 3.0 0.0 0
M  V30 38 C 0.0 -1.5 0.0 0
M  V30 39 C 0.866 -2.9999 0.0 0
M  V30 40 O 2.598 4.0 0.0 0
M  V30 41 C 4.8301 2.1339 0.0 0
M  V30 42 C 5.1961 3.5 0.0 0
M  V30 43 C 3.8301 3.866 0.0 0
M  V30 44 C -0.866 -2.0 0.0 0
M  V30 45 C 0.0 -0.4999 0.0 0
M  V30 46 C 0.0 -3.5 0.0 0
M  V30 47 C -0.866 -3.0 0.0 0
M  V30 48 C 0.0 -4.5 0.0 0
M  V30 49 O -1.732 -3.5 0.0 0
M  V30 50 C 1.0 -4.5 0.0 0
M  V30 51 C 0.0 -5.5 0.0 0
M  V30 52 C -0.9999 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 1 38 44
M  V30 44 1 38 45
M  V30 45 2 39 46
M  V30 46 2 44 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 48 51
M  V30 51 1 48 52
M  V30 52 1 9 11
M  V30 53 1 19 20
M  V30 54 1 33 36
M  V30 55 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb~pI@@@DBNIMKNP|bfbTTrVfbRdR\TRbTVTrdTSrT`bbVPNMkkUUUTAAUUADTPUQAUT@@@@ !BO{z}bGuW@m__ogtwOPc}upKWw{x?o`A~_U\Bu?rH@Gy}upA~?H`?_aAUJU?|b@A~@m_|bGwW@Gx@_`KWOwxBu?rH@m\@_`A~oX`@_`KW@m\iPACJ?H`?_orH@Gx@_orH@m\Prbe@

>  <Molecule Name>
BTM00117

>  <Molecule Name 2>
BTM00117

>  <InChI>
InChI=1S/C43H60O9/c1-21(25-18-29(41(5,6)7)32(44)15-22(25)2)14-28(26-19-30(42(8,9)10)33(45)16-23(26)3)27-20-31(43(11,12)13)34(17-24(27)4)51-40-37(48)35(46)36(47)38(52-40)39(49)50/h15-21,28,35-38,40,44-48H,14H2,1-13H3,(H,49,50)

>  <InChiKey>
CUFQGOAJQGMPDH-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=C(C1)C(C)(C)C)O)C)C(C=2C(=CC(=C(C2)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O)C)CC(C=4C(=CC(=C(C4)C(C)(C)C)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H60O9

>  <Major_Isotope_Mass>
720.423734

>  <ALogP>
8.1429

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00117

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRWJPWSKLXYEPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=C(C1)C(C)(C)C)O)C)C(C=2C(=CC(=C(C2)C(C)(C)C)O)C)CC(C=3C(=CC(=C(C3)C(C)(C)C)O)C)C

>  <Precursor_InChI>
InChI=1S/C37H52O3/c1-21(25-18-29(35(5,6)7)32(38)15-22(25)2)14-28(26-19-30(36(8,9)10)33(39)16-23(26)3)27-20-31(37(11,12)13)34(40)17-24(27)4/h15-21,28,38-40H,14H2,1-13H3

>  <Precursor_InChIKey>
PRWJPWSKLXYEPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
544.3916

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 O -7.7942 -2.9999 0.0 0
M  V30 25 C -6.9282 -4.4999 0.0 0
M  V30 26 C -5.1961 -4.4999 0.0 0
M  V30 27 C -6.0621 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@HIrVk]R[efu{WVYqJbfZvjjjh@JB@`@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJBB~oZc|yxKH`lb}j@

>  <Molecule Name>
BTM00118

>  <Molecule Name 2>
BTM00118

>  <InChI>
InChI=1S/C19H20O8/c20-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)

>  <InChiKey>
PRPAGGIMDDGLBD-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O8

>  <Major_Isotope_Mass>
376.115818

>  <ALogP>
1.595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00118

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 2.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 24 C -6.0621 3.0 0.0 0
M  V30 25 C -6.9282 1.5 0.0 0
M  V30 26 C -6.9282 2.5 0.0 0
M  V30 27 O -7.7942 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@HIrVkKrJZIQSIZZIHqIXRdyGMjjjj@``@h@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H?Gx?u{vH__x?rOph_[A}L@IH?P

>  <Molecule Name>
BTM00119

>  <Molecule Name 2>
BTM00119

>  <InChI>
InChI=1S/C19H20O8/c20-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)

>  <InChiKey>
XMFPTHDCYKJHHV-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=CC=C1)CC3=CC=C(C=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O8

>  <Major_Isotope_Mass>
376.115818

>  <ALogP>
1.595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00119

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 C -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 O -4.3301 -2.9999 0.0 0
M  V30 17 C -3.4641 -4.4999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 10 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAR@HHpSp@cIIChdleEEiJbeZ`@hH@@@@ !Bl{`t~C\}RGuW_@~}o`@W?O_|o`CW@m^}u?q~Owx@uwwW_Wx?

>  <Molecule Name>
BTM00120

>  <Molecule Name 2>
BTM00120

>  <InChI>
InChI=1S/C13H12O5S/c14-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)18-19(15,16)17/h1-8,14H,9H2,(H,15,16,17)

>  <InChiKey>
XBBNPEUDZXZIBU-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O5S

>  <Major_Isotope_Mass>
280.040544

>  <ALogP>
3.0044

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00120

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 2.5 0.0 0
M  V30 15 C -2.598 1.0 0.0 0
M  V30 16 C -2.598 3.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -3.4641 2.5 0.0 0
M  V30 19 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 11 12
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAR@HHpQH@cIIChhdcDeeZCEZ`HH@H@@@ !BraA@J]\B_c}~@M_|bOq~@M^}_`BH?M_|o`BWoQ_|}?pOoU]|

>  <Molecule Name>
BTM00121

>  <Molecule Name 2>
BTM00121

>  <InChI>
InChI=1S/C13H12O5S/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)18-19(15,16)17/h1-8,14H,9H2,(H,15,16,17)

>  <InChiKey>
FHVFXCPZYNIPNU-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=CC=C1)CC2=CC=C(C=C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O5S

>  <Major_Isotope_Mass>
280.040544

>  <ALogP>
3.0044

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00121

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC=C1)CC2=CC=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2

>  <Precursor_InChIKey>
LVLNPXCISNPHLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Br 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7451 -4.299 0.0 0
M  V30 16 C 7.2451 -4.299 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 Br 11.6913 -3.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 Br 9.0932 1.5 0.0 0
M  V30 33 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 7 10
M  V30 34 1 19 23
M  V30 35 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PAB@BMHnemc`PLPSDnqOlSHhhdheCHeECLdhmDvIDfighHJJjj`jAjJH@@@ !B@m^}upA~OwxBupKW_]]}upA~@G{|m}}~JU?|bAAUo]^}bKvwkyUx|?sWwwx?_be_JU|@_kwWo]\oeWcs^OLiWp

>  <Molecule Name>
BTM00122

>  <Molecule Name 2>
BTM00122

>  <InChI>
InChI=1S/C21H20Br4O8/c1-21(2,7-3-9(22)13(26)10(23)4-7)8-5-11(24)17(12(25)6-8)32-20-16(29)14(27)15(28)18(33-20)19(30)31/h3-6,14-16,18,20,26-29H,1-2H3,(H,30,31)

>  <InChiKey>
LJOXJQQVSIDMJW-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(Br)=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20Br4O8

>  <Major_Isotope_Mass>
715.789166

>  <ALogP>
5.6836

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00122

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(O)C(Br)=C2

>  <Precursor_InChI>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
539.757

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 Br 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 O -0.75 0.549 0.0 0
M  V30 13 O 0.75 -2.049 0.0 0
M  V30 14 O -1.299 -1.5 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.7452 -4.299 0.0 0
M  V30 17 C 7.2452 -4.299 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Br 11.6913 -3.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Br 9.0932 1.5 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 7 10
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAR`BZMXXLS`PKDkb]qLbbbRbTadlJTVYHkXHJIZh@b`@@ !BOqZUXHlGuC`?Ec|V@BfUXHlGbp_poYUouCbwo_B}bsbwoGy?m{vwo[]|_g}~_{^}

>  <Molecule Name>
BTM00123

>  <Molecule Name 2>
BTM00123

>  <InChI>
InChI=1S/C15H12Br4O5S/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(12(19)6-8)24-25(21,22)23/h3-6,20H,1-2H3,(H,21,22,23)

>  <InChiKey>
ZFFYEAWOYUGBMP-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(OS(O)(=O)=O)C(Br)=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12Br4O5S

>  <Major_Isotope_Mass>
619.713893

>  <ALogP>
7.093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00123

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(O)C(Br)=C2

>  <Precursor_InChI>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
539.757

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 2.25 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 C 16.8875 4.5 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 O 18.1865 3.75 0.0 0
M  V30 6 C 16.8875 6.0 0.0 0
M  V30 7 C 14.2894 6.0 0.0 0
M  V30 8 Br 18.1865 6.75 0.0 0
M  V30 9 C 15.5884 6.75 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 13.7403 8.049 0.0 0
M  V30 13 C 12.2403 8.049 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 11.6913 4.5 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.75 0.0 0
M  V30 18 Br 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 O 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\AB@NmbRBecd\V^PLScDbqL`cHhhmDYEBeEeeDhildhiXpHDeAAET@QUULuTuL@@@ !BupI~@M^}b@KW?M_|_`CWo]^}|woW@kQ{rb}_EoM{|woJKu|VWq[s^?M{Wq[s^yTPWqY_EkQxeQCs^t@iWqZt^OM{eQA@J\hoWqZUDOM{

>  <Molecule Name>
BTM00124

>  <Molecule Name 2>
BTM00124

>  <InChI>
InChI=1S/C25H28Br3N3O8S/c1-25(2,11-5-13(26)21(35)14(27)6-11)12-7-15(28)22(36)18(8-12)40-10-17(23(37)30-9-20(33)34)31-19(32)4-3-16(29)24(38)39/h5-8,16-17,35-36H,3-4,9-10,29H2,1-2H3,(H,30,37)(H,31,32)(H,33,34)(H,38,39)

>  <InChiKey>
AHBJTKUVWCGAEM-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(=C(O)C(Br)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28Br3N3O8S

>  <Major_Isotope_Mass>
766.914722

>  <ALogP>
3.7928

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00124

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(O)C(Br)=C2

>  <Precursor_InChI>
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

>  <Precursor_InChIKey>
VEORPZCZECFIRK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
539.757

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 8.3432 1.299 0.0 0
M  V30 22 C 10.3923 0.7499 0.0 0
M  V30 23 C 9.8432 -1.299 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 3.8971 1.5 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 5.1961 2.25 0.0 0
M  V30 29 C 2.598 2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 5.1961 3.75 0.0 0
M  V30 32 C 6.4951 1.4999 0.0 0
M  V30 33 C 2.598 3.75 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 35 C 3.8971 4.5 0.0 0
M  V30 36 C 1.299 4.5 0.0 0
M  V30 37 O 3.8971 6.0 0.0 0
M  V30 38 C 0.549 3.2009 0.0 0
M  V30 39 C 0.0 5.25 0.0 0
M  V30 40 C 2.049 5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 9 11
M  V30 41 1 19 20
M  V30 42 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUPA@@@DBNIMKB\bfbTTrVfbRdR\TRbRvT`bbVPJKUUUTAAUUADQUT@@@ !B_U\?oosW@Oy}U?pwO{xBMpA~_U_}U?rH?M\@_kvH?Hc|u?rHoXa}u{at^ON}bOrH@Gz}b@KW?Hc|b@A~_]\@_kvH?Hc|b@A~@GxoRaY@

>  <Molecule Name>
BTM00125

>  <Molecule Name 2>
BTM00125

>  <InChI>
InChI=1S/C32H46O8/c1-10-11-18(19-14-21(31(4,5)6)23(33)12-16(19)2)20-15-22(32(7,8)9)24(13-17(20)3)39-30-27(36)25(34)26(35)28(40-30)29(37)38/h12-15,18,25-28,30,33-36H,10-11H2,1-9H3,(H,37,38)

>  <InChiKey>
HCDAKERGMNSNIJ-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C(=C1)C)C(C=2C(=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C2)C(C)(C)C)C)CCC)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H46O8

>  <Major_Isotope_Mass>
558.319268

>  <ALogP>
4.9274

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00125

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFANXOISJYKQRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C(=C1)C)C(C=2C(=CC(O)=C(C2)C(C)(C)C)C)CCC)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3

>  <Precursor_InChIKey>
PFANXOISJYKQRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.2871

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.1693 -4.8333 0.0 0
M  V30 2 O 9.3903 -5.7204 0.0 0
M  V30 3 O 8.0115 -6.3342 0.0 0
M  V30 4 O 6.693 -4.5195 0.0 0
M  V30 5 C 8.924 -3.5262 0.0 0
M  V30 6 C 6.5353 -3.0185 0.0 0
M  V30 7 C 7.9141 -2.4046 0.0 0
M  V30 8 C 10.4002 -3.2124 0.0 0
M  V30 9 C 5.2282 -2.2639 0.0 0
M  V30 10 C 5.2695 -3.8405 0.0 0
M  V30 11 C 8.3804 -0.9692 0.0 0
M  V30 12 C 10.8666 -1.777 0.0 0
M  V30 13 C 5.2282 -0.7546 0.0 0
M  V30 14 C 3.9171 -2.8641 0.0 0
M  V30 15 C 5.3485 -5.3477 0.0 0
M  V30 16 C 3.9328 -3.4641 0.0 0
M  V30 17 C 9.8567 -0.6554 0.0 0
M  V30 18 C 3.9211 0.0 0.0 0
M  V30 19 C 6.5353 0.0 0.0 0
M  V30 20 C 2.6141 -2.2639 0.0 0
M  V30 21 C 4.0827 -6.1697 0.0 0
M  V30 22 C 6.6932 -6.0329 0.0 0
M  V30 23 C 2.6589 -3.9773 0.0 0
M  V30 24 C 2.6141 -0.7546 0.0 0
M  V30 25 C 2.7379 -5.4845 0.0 0
M  V30 26 O 1.307 0.0 0.0 0
M  V30 27 O 1.4722 -6.3065 0.0 0
M  V30 28 C 0.0 -0.7546 0.0 0
M  V30 29 O -1.307 0.0 0.0 0
M  V30 30 C 0.0 -2.2639 0.0 0
M  V30 31 C -2.6141 -0.7546 0.0 0
M  V30 32 O 1.307 -3.0185 0.0 0
M  V30 33 C -1.307 -3.0185 0.0 0
M  V30 34 C -3.9211 0.0 0.0 0
M  V30 35 C -2.6141 -2.2639 0.0 0
M  V30 36 O -1.307 -4.5278 0.0 0
M  V30 37 O -3.9211 1.5092 0.0 0
M  V30 38 O -5.2282 -0.7546 0.0 0
M  V30 39 O -3.9211 -3.0185 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 2 18 24
M  V30 24 2 21 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 7
M  V30 40 1 12 17
M  V30 41 1 20 24
M  V30 42 1 23 25
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]PMH@HDLIecolRZVP@cIIBhhdhhmDhlReheELhjFM@lnfa`TUjB`@@``JjjjZ`H@@ !BDrhzC@wCMAdrpwxkKBhSEVI?KATlEQOJ_llMpySaKBhSEWxTDqTzL|nnNcM~rySaDqTzLqLjdyU~eILjKLiSraNU_iS~EGxkDrjSJ`

>  <Molecule Name>
BTM00126

>  <Molecule Name 2>
BTM00126

>  <InChI>
InChI=1S/C27H26O11S/c1-13-11-15(28)7-9-17(13)27(19-5-3-4-6-20(19)39(34,35)38-27)18-10-8-16(12-14(18)2)36-26-23(31)21(29)22(30)24(37-26)25(32)33/h3-12,21-24,26,28-31H,1-2H3,(H,32,33)

>  <InChiKey>
ZIAGBGNYAGKTCK-UHFFFAOYSA-N

>  <SMILES>
S1(OC(C2=C(C=C(C=C2)O)C)(C3=C(C=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)C)C5=C1C=CC=C5)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H26O11S

>  <Major_Isotope_Mass>
558.119583

>  <ALogP>
2.9114

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00126

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLQIKGSZDTXODA-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1(OC(C2=C(C=C(C=C2)O)C)(C3=C(C=C(C=C3)O)C)C4=C1C=CC=C4)(=O)=O

>  <Precursor_InChI>
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

>  <Precursor_InChIKey>
OLQIKGSZDTXODA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.0874

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6215 -0.7567 0.0 0
M  V30 2 C 1.3107 0.0 0.0 0
M  V30 3 O 1.3107 1.5135 0.0 0
M  V30 4 C 0.0 -0.7567 0.0 0
M  V30 5 O -1.3107 0.0 0.0 0
M  V30 6 C 0.0 -2.2703 0.0 0
M  V30 7 C -2.6215 -0.7567 0.0 0
M  V30 8 O 1.3107 -3.0271 0.0 0
M  V30 9 C -1.3107 -3.0271 0.0 0
M  V30 10 O -3.9323 0.0 0.0 0
M  V30 11 C -2.6215 -2.2703 0.0 0
M  V30 12 O -1.3107 -4.5407 0.0 0
M  V30 13 C -5.2431 -0.7567 0.0 0
M  V30 14 O -3.9323 -3.0271 0.0 0
M  V30 15 C -6.5539 0.0 0.0 0
M  V30 16 C -5.2431 -2.2703 0.0 0
M  V30 17 C -7.8647 -0.7567 0.0 0
M  V30 18 C -6.5498 -2.8723 0.0 0
M  V30 19 C -7.8647 -2.2703 0.0 0
M  V30 20 C -9.1755 -3.0271 0.0 0
M  V30 21 C -7.9061 -3.8514 0.0 0
M  V30 22 C -10.5582 -2.4115 0.0 0
M  V30 23 C -9.3337 -4.5324 0.0 0
M  V30 24 C -7.9269 -5.3118 0.0 0
M  V30 25 C -6.5656 -3.474 0.0 0
M  V30 26 C -11.571 -3.5363 0.0 0
M  V30 27 C -11.0259 -0.972 0.0 0
M  V30 28 C -10.8142 -4.8471 0.0 0
M  V30 29 C -8.4376 -5.7595 0.0 0
M  V30 30 C -6.7159 -6.1873 0.0 0
M  V30 31 C -5.2881 -3.9886 0.0 0
M  V30 32 C -13.0515 -3.2216 0.0 0
M  V30 33 C -12.5064 -0.6573 0.0 0
M  V30 34 C -11.2819 -6.2865 0.0 0
M  V30 35 C -8.7886 -7.0967 0.0 0
M  V30 36 C -5.3673 -5.5001 0.0 0
M  V30 37 C -13.5192 -1.7821 0.0 0
M  V30 38 C -10.2691 -7.4114 0.0 0
M  V30 39 O -4.0979 -6.3245 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 28 34
M  V30 34 2 29 35
M  V30 35 2 30 36
M  V30 36 2 32 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 9 11
M  V30 40 1 18 19
M  V30 41 1 26 28
M  V30 42 1 31 36
M  V30 43 1 33 37
M  V30 44 1 35 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enSPA@@@DBNIMKFTfyYm^uvfYeUW|QRIJ[Y{DDeFejjjj@Bj@@@@@h`@@@ !BFn}@fRo[W|ZZ[vl{PIdkNy}Fff|Z{ro[JsnZwu?FrulkAu?FrsoKAAbSIyOjXA|Yi^}@InkoWrXKANmxeCnTN|l{Jsm?ZT@fWrYK~@

>  <Molecule Name>
BTM00127

>  <Molecule Name 2>
BTM00127

>  <InChI>
InChI=1S/C31H26O8/c32-19-13-9-17(10-14-19)31(23-7-3-1-5-21(23)22-6-2-4-8-24(22)31)18-11-15-20(16-12-18)38-30-27(35)25(33)26(34)28(39-30)29(36)37/h1-16,25-28,30,32-35H,(H,36,37)

>  <InChiKey>
ASLFHVCREJRGHK-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C2(C=3C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC3)C5=C(C6=C2C=CC=C6)C=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H26O8

>  <Major_Isotope_Mass>
526.162768

>  <ALogP>
3.9332

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00127

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWFPGFJLYRKYJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C2(C=3C=CC(O)=CC3)C4=C(C5=C2C=CC=C5)C=CC=C4

>  <Precursor_InChI>
InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H

>  <Precursor_InChIKey>
YWFPGFJLYRKYJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
350.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6276 -0.7585 0.0 0
M  V30 2 O 1.8691 -2.0723 0.0 0
M  V30 3 O 3.3862 0.5552 0.0 0
M  V30 4 O 1.3138 0.0 0.0 0
M  V30 5 O 3.9415 -1.517 0.0 0
M  V30 6 C 0.0 -0.7585 0.0 0
M  V30 7 C -1.3138 0.0 0.0 0
M  V30 8 C 0.0 -2.2756 0.0 0
M  V30 9 C -2.6276 -0.7585 0.0 0
M  V30 10 C -1.3097 -2.879 0.0 0
M  V30 11 C -2.6276 -2.2756 0.0 0
M  V30 12 C -3.9415 -3.0341 0.0 0
M  V30 13 C -2.6691 -3.8604 0.0 0
M  V30 14 C -5.3274 -2.4171 0.0 0
M  V30 15 C -4.1001 -4.5429 0.0 0
M  V30 16 C -2.69 -5.3242 0.0 0
M  V30 17 C -1.3255 -3.4821 0.0 0
M  V30 18 C -6.3426 -3.5445 0.0 0
M  V30 19 C -5.7962 -0.9742 0.0 0
M  V30 20 C -5.584 -4.8584 0.0 0
M  V30 21 C -3.2019 -5.7729 0.0 0
M  V30 22 C -1.4762 -6.2017 0.0 0
M  V30 23 C -0.0451 -3.9979 0.0 0
M  V30 24 C -7.8265 -3.2291 0.0 0
M  V30 25 C -7.2802 -0.6588 0.0 0
M  V30 26 C -6.0528 -6.3012 0.0 0
M  V30 27 C -3.5537 -7.1132 0.0 0
M  V30 28 C -0.1245 -5.513 0.0 0
M  V30 29 C -8.2953 -1.7862 0.0 0
M  V30 30 C -5.0377 -7.4286 0.0 0
M  V30 31 O 1.1478 -6.3392 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 1 10 11
M  V30 32 1 18 20
M  V30 33 1 23 28
M  V30 34 1 25 29
M  V30 35 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPJH@HDLBG`@cIIChdliEEEDddemiEHlfmacekej@Bj@@@@@b@@@@ !BrLOusy}FEHPkvyk_W|[KVrlGW|[KN|lDFILgd~i`Gqfe{t@fzn}_I`lDzwbTNyP{rslkNw}iPBY_Idox

>  <Molecule Name>
BTM00128

>  <Molecule Name 2>
BTM00128

>  <InChI>
InChI=1S/C25H18O5S/c26-19-13-9-17(10-14-19)25(18-11-15-20(16-12-18)30-31(27,28)29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26H,(H,27,28,29)

>  <InChiKey>
CKFLNHFZNXDWCG-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C2(C=3C=CC(OS(O)(=O)=O)=CC3)C4=C(C5=C2C=CC=C5)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H18O5S

>  <Major_Isotope_Mass>
430.087495

>  <ALogP>
5.3426

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00128

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWFPGFJLYRKYJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C2(C=3C=CC(O)=CC3)C4=C(C5=C2C=CC=C5)C=CC=C4

>  <Precursor_InChI>
InChI=1S/C25H18O2/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25/h1-16,26-27H

>  <Precursor_InChIKey>
YWFPGFJLYRKYJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
350.1306

>  <Dataset Name>
Dataset 1

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 5.7451 -4.299 0.0 0
M  V30 15 C 7.2452 -4.299 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 O 1.299 -3.0 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 C 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.75 0.0 0
M  V30 28 O -3.8971 -3.0 0.0 0
M  V30 29 C 10.3923 -0.75 0.0 0
M  V30 30 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 24 29
M  V30 29 1 29 30
M  V30 30 1 7 9
M  V30 31 1 18 22
M  V30 32 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAH@BE@fiemk`JsHhhddiiDhhYdeEfpIETL]AAEUUPU@tQ@@@ !B_dBW@d`BUsu~PGy@_e}H@d`BRGvWORBV_d@jswy_epI~O?R{JmCHoY\}e{u`u`CfrOq~Wwy_|nC@U`

>  <Molecule Name>
BTM00129

>  <Molecule Name 2>
BTM00129

>  <InChI>
InChI=1S/C21H23IO8/c1-21(2,10-3-6-12(23)7-4-10)11-5-8-14(13(22)9-11)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h3-9,15-18,20,23-26H,1-2H3,(H,27,28)

>  <InChiKey>
VXDGWXSDSIVAMD-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23IO8

>  <Major_Isotope_Mass>
530.043766

>  <ALogP>
2.7586

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00129

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C15H15IO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

>  <Precursor_InChIKey>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.0116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 2.049 1.299 0.0 0
M  V30 12 C 0.549 1.299 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.25 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 19 C -3.8971 -4.5 0.0 0
M  V30 20 O -5.1961 -5.25 0.0 0
M  V30 21 C -2.598 -5.25 0.0 0
M  V30 22 C -5.1961 -6.75 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -6.75 0.0 0
M  V30 25 C -6.4951 -7.5 0.0 0
M  V30 26 C -3.8971 -7.5 0.0 0
M  V30 27 O -1.299 -7.5 0.0 0
M  V30 28 O -7.7942 -6.75 0.0 0
M  V30 29 O -6.4951 -9.0 0.0 0
M  V30 30 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 8
M  V30 31 1 16 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAH@BHlfemck`JsHhhlmHhTleDhieDqqxEuMA@UP@UUUSPP@@ !BHNXjdKP{|pP`ybCfmCntNt`}ewwt^Ky_jOphOW@}\@KHoT`Bo`CHOT`B_e~H?Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM00130

>  <Molecule Name 2>
BTM00130

>  <InChI>
InChI=1S/C21H23IO8/c1-21(2,11-5-8-14(23)13(22)9-11)10-3-6-12(7-4-10)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h3-9,15-18,20,23-26H,1-2H3,(H,27,28)

>  <InChiKey>
BCWNKHIPPQHPME-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C(C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)(C)C)C=CC1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23IO8

>  <Major_Isotope_Mass>
530.043766

>  <ALogP>
2.7586

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00130

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C15H15IO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

>  <Precursor_InChIKey>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.0116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4952 -3.0 0.0 0
M  V30 11 O -0.75 0.549 0.0 0
M  V30 12 O 0.75 -2.049 0.0 0
M  V30 13 O -1.299 -1.5 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7452 -4.299 0.0 0
M  V30 16 C 7.2452 -4.299 0.0 0
M  V30 17 C 9.0932 -3.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -2.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 7 9
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AQ@BJtZhJs`QdTTRRTfdlJVXKIXHHej`@`@@ !B|wa_j\k`eZ?s^OMxWzgJxLk`Wy[~@IVobKw~@E~V_c?H@la}lGvp?Da}

>  <Molecule Name>
BTM00131

>  <Molecule Name 2>
BTM00131

>  <InChI>
InChI=1S/C15H15IO5S/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(13(16)9-11)21-22(18,19)20/h3-9,17H,1-2H3,(H,18,19,20)

>  <InChiKey>
ONQOQIGBOGIXMT-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H15IO5S

>  <Major_Isotope_Mass>
433.968493

>  <ALogP>
4.168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00131

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C15H15IO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

>  <Precursor_InChIKey>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.0116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4952 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 2.049 1.299 0.0 0
M  V30 12 C 0.549 1.299 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.25 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 19 S -3.8971 -4.5 0.0 0
M  V30 20 O -5.3971 -4.5 0.0 0
M  V30 21 O -2.3971 -4.5 0.0 0
M  V30 22 O -3.8971 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 7 8
M  V30 23 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AQ@BQrVhJqHQdTTVVdTJVRdYspXHBj@Be`@@ !BmGm@yiVornBt^{Q{eZ~Uk}_|oc}@rWx@ewvW@o\B}wuW?C^}]Oos^u_|

>  <Molecule Name>
BTM00132

>  <Molecule Name 2>
BTM00132

>  <InChI>
InChI=1S/C15H15IO5S/c1-15(2,11-5-8-14(17)13(16)9-11)10-3-6-12(7-4-10)21-22(18,19)20/h3-9,17H,1-2H3,(H,18,19,20)

>  <InChiKey>
PMMGHCHOVKFZJY-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C(C2=CC=C(OS(O)(=O)=O)C=C2)(C)C)C=CC1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H15IO5S

>  <Major_Isotope_Mass>
433.968493

>  <ALogP>
4.168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00132

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C(C2=CC=C(O)C=C2)(C)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C15H15IO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3

>  <Precursor_InChIKey>
UTSRSZPCDQMREH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.0116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 -2.9999 0.0 0
M  V30 2 C 2.598 -2.2499 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 3.8971 1.4999 0.0 0
M  V30 11 Cl 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.2499 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 O -1.299 1.4999 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C 6.4951 1.4999 0.0 0
M  V30 20 C -1.299 -4.5 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 O -3.8971 0.0 0.0 0
M  V30 23 O 0.0 -5.25 0.0 0
M  V30 24 O -2.598 -5.25 0.0 0
M  V30 25 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 9
M  V30 26 2 15 19
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Aq@BZCUoQ`bEQBSLkKKl}|lDyLRpPPUATUMA@@@ !Bu?sW_Wx@_c?W?M\BbGu~@M]}_`Cp?G{_upKW?Hb}uwwp_]]}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM00133

>  <Molecule Name 2>
BTM00133

>  <InChI>
InChI=1S/C16H14Cl2O7/c17-8-5-9(18)13(7-4-2-1-3-6(7)8)24-16-12(21)10(19)11(20)14(25-16)15(22)23/h1-5,10-12,14,16,19-21H,(H,22,23)

>  <InChiKey>
OEAYJNAGEMVLQD-UHFFFAOYSA-N

>  <SMILES>
C=12C(=C(C=C(C1OC3OC(C(O)C(O)C3O)C(O)=O)Cl)Cl)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14Cl2O7

>  <Major_Isotope_Mass>
388.011658

>  <ALogP>
1.9976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00133

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVLJEMXDXOTWLV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(=C(C=C(C1O)Cl)Cl)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H6Cl2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H

>  <Precursor_InChIKey>
HVLJEMXDXOTWLV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9795

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 4.5 0.0 0
M  V30 2 C 0.866 4.0 0.0 0
M  V30 3 C 0.866 3.0 0.0 0
M  V30 4 C 1.732 4.5 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 2.598 3.9999 0.0 0
M  V30 7 N 1.732 1.4999 0.0 0
M  V30 8 C 2.598 2.9999 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 4.3301 1.0 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 6 8
M  V30 30 1 14 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk`J@FN|flu{NBHrJIJ[QQJHzIQSJJgKAZN@H``XjjjZB@@ !BbKvH?Kx?bKvHOXc|_m?~@L`BMpJH_Wy@w`BH@gx?epJH__C|_m~Ho]]}|GvH@g{__c}~@Hb}bKt

>  <Molecule Name>
BTM00134

>  <Molecule Name 2>
BTM00134

>  <InChI>
InChI=1S/C19H18ClNO8/c20-9-4-3-5-10(8-9)21-12-7-2-1-6-11(12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h1-8,13-16,19,21-24H,(H,25,26)

>  <InChiKey>
LCTIIBTVQBQTER-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC=2C(=CC=CC2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18ClNO8

>  <Major_Isotope_Mass>
423.072094

>  <ALogP>
2.2382

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00134

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVMWPVYEBVFZHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(NC=2C(=CC=CC2)C(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)

>  <Precursor_InChIKey>
OVMWPVYEBVFZHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.04

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 N 3.4641 1.4999 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 1.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 C 6.0621 1.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 6 8
M  V30 22 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmQb@F^]dhHcHhdimEDhceJ\lF@H``Xi`@@ !BMxIW?XD@MxHwPe_}@XC^Oq^}|Etw@cy_?c?~@E_}RCtw@e]}oc|w@`

>  <Molecule Name>
BTM00135

>  <Molecule Name 2>
BTM00135

>  <InChI>
InChI=1S/C15H13ClN2O3/c16-10-4-3-5-11(8-10)18-13-7-2-1-6-12(13)15(21)17-9-14(19)20/h1-8,18H,9H2,(H,17,21)(H,19,20)

>  <InChiKey>
JSJZHSSTNWTKOZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC=2C(=CC=CC2)C(=O)NCC(O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13ClN2O3

>  <Major_Isotope_Mass>
304.06147

>  <ALogP>
3.2038

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00135

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVMWPVYEBVFZHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(NC=2C(=CC=CC2)C(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)

>  <Precursor_InChIKey>
OVMWPVYEBVFZHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.04

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 O 0.0 2.4999 0.0 0
M  V30 4 C 0.866 0.9999 0.0 0
M  V30 5 C 0.866 3.0 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 C 1.732 2.4999 0.0 0
M  V30 9 C 0.866 4.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O 2.598 0.9999 0.0 0
M  V30 12 Cl 1.732 4.4999 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 8
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAI@DTT[vRuZCDuDYEDhheeBhieDs`TtuMMUUSU@@@ !BBGpHoWx@BGpw_@a|_`@HoS^}_`@H_Gy?u?sWoWx@m?u~O}\BM?pHO]^}u{t

>  <Molecule Name>
BTM00136

>  <Molecule Name 2>
BTM00136

>  <InChI>
InChI=1S/C12H12BrClO9/c13-10-8(4(15)1-3(2-14)21-10)22-12-7(18)5(16)6(17)9(23-12)11(19)20/h1,5-7,9,12,16-18H,2H2,(H,19,20)

>  <InChiKey>
WGFVLUSRXAJLPE-UHFFFAOYSA-N

>  <SMILES>
BrC=1OC(=CC(=O)C1OC2OC(C(O)C(O)C2O)C(O)=O)CCl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12BrClO9

>  <Major_Isotope_Mass>
413.935322

>  <ALogP>
0.1804

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00136

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGGJLEYGMAGQGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1OC(=CC(=O)C1O)CCl

>  <Precursor_InChI>
InChI=1S/C6H4BrClO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2H2

>  <Precursor_InChIKey>
KGGJLEYGMAGQGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 5.4999 0.0 0
M  V30 2 C 8.6602 4.4999 0.0 0
M  V30 3 O 7.7942 3.9999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 O 10.3923 4.4999 0.0 0
M  V30 7 C 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 10.3923 2.4999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqI@KQVbd`iGL}pXb`cHheEMleDhildhiXseMSMUSMUMSP@@ !BbOrHoWx@b@KW?H`B_`BH_Wx@b@JH_X`BbGu~@H`Bu?rH@gx@bGu~@H`Bb@JH_Xa}_`A~Ox`B_`BH_P

>  <Molecule Name>
BTM00137

>  <Molecule Name 2>
BTM00137

>  <InChI>
InChI=1S/C16H20BrN3O9S/c17-14-13(25)10(21)3-7(29-14)5-30-6-9(15(26)19-4-12(23)24)20-11(22)2-1-8(18)16(27)28/h3,8-9,25H,1-2,4-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
NXVILXPPZVAVCN-UHFFFAOYSA-N

>  <SMILES>
BrC=1OC(=CC(=O)C1O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20BrN3O9S

>  <Major_Isotope_Mass>
509.010362

>  <ALogP>
-1.4278

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00137

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGGJLEYGMAGQGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1OC(=CC(=O)C1O)CCl

>  <Precursor_InChI>
InChI=1S/C6H4BrClO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2H2

>  <Precursor_InChIKey>
KGGJLEYGMAGQGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 6.0621 2.9999 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 6.0621 3.9999 0.0 0
M  V30 16 O 3.4641 2.5 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 6.9282 4.4999 0.0 0
M  V30 20 C 5.1961 4.4999 0.0 0
M  V30 21 O 3.4641 4.5 0.0 0
M  V30 22 O 7.7942 3.9999 0.0 0
M  V30 23 O 6.9282 5.4999 0.0 0
M  V30 24 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@BJM[qZmzCDRYeUnVv~VBCfBBJfjjfb@@ !BB@I~@@b}uwpH@``BMstHoXb}?g?W@gx?BOpwoWx@mwvHoWx?upHw@`b}M{wWoP

>  <Molecule Name>
BTM00138

>  <Molecule Name 2>
BTM00138

>  <InChI>
InChI=1S/C14H15BrO9/c1-22-13(21)5-2-3-7(6(15)4-5)23-14-10(18)8(16)9(17)11(24-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
GBFXYLYWVYCWBR-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15BrO9

>  <Major_Isotope_Mass>
405.989944

>  <ALogP>
0.5009

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00138

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKUNSPWAQIUGEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C=CC1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

>  <Precursor_InChIKey>
RKUNSPWAQIUGEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 6.1961 2.5 0.0 0
M  V30 12 O 4.1961 2.5 0.0 0
M  V30 13 O 5.1961 3.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 15 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@q@BJtZs`Xg@cHhhddiMFpTDDRsP@@ !BbOq~@Hb}u?rH?Hc|_`BHoXa}raA@J]_|_c~H@ha}

>  <Molecule Name>
BTM00139

>  <Molecule Name 2>
BTM00139

>  <InChI>
InChI=1S/C8H7BrO6S/c1-14-8(10)5-2-3-7(6(9)4-5)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)

>  <InChiKey>
HHMHIEMUYHGTAU-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C=CC1OS(O)(=O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7BrO6S

>  <Major_Isotope_Mass>
309.914671

>  <ALogP>
1.9103

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00139

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKUNSPWAQIUGEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C=CC1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

>  <Precursor_InChIKey>
RKUNSPWAQIUGEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.0874 2.1159 0.0 0
M  V30 2 C 3.6807 1.2024 0.0 0
M  V30 3 O 2.7026 0.9945 0.0 0
M  V30 4 C 4.1807 0.3364 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 Cl 5.1752 0.2318 0.0 0
M  V30 7 C 3.5116 -0.4067 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 Cl 3.7195 -1.3848 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 5 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAK@DRT[vRuZBHiDBbLbbTVTJbTTrbHpJZZjZjjii`@@ !BXNjXD~k`fBpSF@A~XJTlFHQTqi}`i_bTqa}`i]oKHJVDeLX_Qi~YpFBeXBT

>  <Molecule Name>
BTM00140

>  <Molecule Name 2>
BTM00140

>  <InChI>
InChI=1S/C11H9Cl3O9/c12-1-2(13)8(14)21-6(1)10(20)23-11-5(17)3(15)4(16)7(22-11)9(18)19/h3-5,7,11,15-17H,(H,18,19)

>  <InChiKey>
ZBNQSFKZEVVGCY-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(Cl)OC1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H9Cl3O9

>  <Major_Isotope_Mass>
389.931215

>  <ALogP>
0.8245

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00140

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKDGIASDCHPIDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(Cl)OC1C(O)=O)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C5HCl3O3/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)

>  <Precursor_InChIKey>
WKDGIASDCHPIDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.8991

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.8195 2.1159 0.0 0
M  V30 2 C 5.4128 1.2024 0.0 0
M  V30 3 O 4.4346 0.9945 0.0 0
M  V30 4 C 5.9128 0.3364 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 Cl 6.9073 0.2318 0.0 0
M  V30 7 C 5.2436 -0.4067 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 Cl 5.4515 -1.3848 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 2 5 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~BpER[\Hbh`XcHheEeBeBZfjfid@@ !BfU}OcUS[Cc|@cgtwN|mRS|Y_[~h{rv?jfT@{rp

>  <Molecule Name>
BTM00141

>  <Molecule Name 2>
BTM00141

>  <InChI>
InChI=1S/C7H4Cl3NO4/c8-3-4(9)6(10)15-5(3)7(14)11-1-2(12)13/h1H2,(H,11,14)(H,12,13)

>  <InChiKey>
NUCICWRDZYJVIG-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(Cl)OC1C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4Cl3NO4

>  <Major_Isotope_Mass>
270.920591

>  <ALogP>
1.7901

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00141

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKDGIASDCHPIDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(Cl)OC1C(O)=O)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C5HCl3O3/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)

>  <Precursor_InChIKey>
WKDGIASDCHPIDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.8991

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.25 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 7.2452 1.299 0.0 0
M  V30 8 C 5.7451 1.299 0.0 0
M  V30 9 O 10.3923 -2.25 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 11.6913 -3.0 0.0 0
M  V30 13 O 11.6913 1.5 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 11.6913 -4.5 0.0 0
M  V30 17 C 12.9903 -2.25 0.0 0
M  V30 18 O 14.2894 0.0 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 O 10.3923 -5.25 0.0 0
M  V30 21 O 12.9903 -5.25 0.0 0
M  V30 22 O 14.2894 -3.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C 0.0 -2.25 0.0 0
M  V30 26 C -2.598 -0.75 0.0 0
M  V30 27 C -1.299 1.5 0.0 0
M  V30 28 C -1.299 -3.0 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 14 17
M  V30 31 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAH@@HDZJ\ekdTRdTQTRfRbubbVlGYvjjjjjfhBB`@@ !B_e?HoU\}R@JW@oR{\{n~@L`}UsuH?Gy_bOrW@gy@rCuHOU\}U?qH?Dc|e?q~`E\}e?qH@i_|UsuWOP

>  <Molecule Name>
BTM00142

>  <Molecule Name 2>
BTM00142

>  <InChI>
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)

>  <InChiKey>
CJMNXSKEVNPQOK-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)(C)C

>  <Synomyms>
1-O-[5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoyl]hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O9

>  <Major_Isotope_Mass>
426.188983

>  <ALogP>
1.3419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00142

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

>  <Precursor_InChIKey>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.25 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 9.0932 0.0 0.0 0
M  V30 4 C 6.4952 0.0 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 7.2452 1.299 0.0 0
M  V30 8 C 5.7452 1.299 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 12.9904 -0.75 0.0 0
M  V30 12 O 11.6913 1.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 1.5 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm`P@D@UjvQQJQHqEJJI[IVjjfj@``@@ !B_c?W_Xb}upJH?KQ{|woW_Xb}_c?W@hc|bKvH_Ha}_`BH?Gx?bOq~@Gx@

>  <Molecule Name>
BTM00143

>  <Molecule Name 2>
BTM00143

>  <InChI>
InChI=1S/C17H25NO4/c1-12-6-7-13(2)14(10-12)22-9-5-8-17(3,4)16(21)18-11-15(19)20/h6-7,10H,5,8-9,11H2,1-4H3,(H,18,21)(H,19,20)

>  <InChiKey>
LJHPNOMBTTZLMI-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)NCC(O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H25NO4

>  <Major_Isotope_Mass>
307.178358

>  <ALogP>
2.3075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00143

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

>  <Precursor_InChIKey>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 O 3.4641 1.4999 0.0 0
M  V30 14 C 5.1961 1.5 0.0 0
M  V30 15 N 0.0 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 O 5.1961 2.5 0.0 0
M  V30 19 C -0.9135 -0.0932 0.0 0
M  V30 20 C -0.1045 -1.4945 0.0 0
M  V30 21 O 6.9282 -1.5 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 O 6.9282 1.4999 0.0 0
M  V30 24 O -1.1214 0.8848 0.0 0
M  V30 25 N -1.5826 -0.8364 0.0 0
M  V30 26 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 7 8
M  V30 27 1 14 17
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegqrDDNFHtRu[tDPbTfYVuemf^V\lD\xBBjjjiihh@@ !BbKu~Oxc|bGwWoXa}bOsW?Gx?bKwWoXa}u{u~O}_|_c}~Oy`SqqM~@M^}u{u`zjVozj|

>  <Molecule Name>
BTM00144

>  <Molecule Name 2>
BTM00144

>  <InChI>
InChI=1S/C15H18ClN3O7/c16-8-2-1-7(5-18-4-3-17-15(18)25)6-19(8)13-11(22)9(20)10(21)12(26-13)14(23)24/h1-2,6,9-13,20-22H,3-5H2,(H-,17,23,24,25)/p+1

>  <InChiKey>
IKXPDSXWNXYUAW-UHFFFAOYSA-O

>  <SMILES>
C1CNC(N1CC=2C=[N+](C(=CC2)Cl)C3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19ClN3O7

>  <Major_Isotope_Mass>
388.091153

>  <ALogP>
-2.9832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00144

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ADWTYURAFSWNSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CNC(N1CC=2C=NC(=CC2)Cl)=O

>  <Precursor_InChI>
InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)

>  <Precursor_InChIKey>
ADWTYURAFSWNSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.0512

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0 CFG=1
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0 CFG=1
M  V30 13 O 2.598 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0 CFG=2
M  V30 15 C 5.1961 1.4999 0.0 0 CFG=1
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 O 3.4641 3.4999 0.0 0
M  V30 20 C 4.3301 3.9999 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0 CFG=1
M  V30 22 O 6.0621 0.9999 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 O 3.4641 4.5 0.0 0
M  V30 26 C 5.1961 4.4999 0.0 0
M  V30 27 C 6.0621 2.9999 0.0 0 CFG=1
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C 6.0621 4.0 0.0 0
M  V30 32 C 5.1961 5.4999 0.0 0
M  V30 33 N 6.9282 2.4999 0.0 0
M  V30 34 C -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 O -0.866 -2.9999 0.0 0
M  V30 37 O 6.9282 4.5 0.0 0
M  V30 38 O 6.0621 5.9999 0.0 0
M  V30 39 N 4.3301 5.9999 0.0 0
M  V30 40 C 6.9282 1.4999 0.0 0
M  V30 41 C 7.7942 2.9999 0.0 0
M  V30 42 O -2.598 1.0 0.0 0
M  V30 43 O -3.4641 -0.4999 0.0 0
M  V30 44 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 4 CFG=3
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 12 6
M  V30 12 1 7 13
M  V30 13 1 14 7
M  V30 14 1 15 8
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 12 18 CFG=1
M  V30 18 1 14 19 CFG=1
M  V30 19 1 14 20
M  V30 20 1 21 14
M  V30 21 1 15 22 CFG=1
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27 CFG=3
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33 CFG=1
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 32 38
M  V30 38 1 32 39
M  V30 39 1 33 40
M  V30 40 1 33 41
M  V30 41 2 34 42
M  V30 42 1 34 43
M  V30 43 1 35 44
M  V30 44 1 8 12
M  V30 45 1 11 17
M  V30 46 1 21 15
M  V30 47 1 27 31
M  V30 48 1 30 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 12 14 15 21 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPtG@@@VPACDjfaclRZYU]\bbbbbbbRvdRebrfbTrTTTWFb`SaRsurKPMAUQUUMUMUSTuESGDteb\aTV`@ !B_e?HoU^}ROq~Wu_|_e}~PDb}RKvWoWy@U{uWoTc|_e}~Wwy@U?q~Wwy__`CHOWy@U{uWo\c|oe~H?Gy_U?q~Wwy@rCuHOU^}_dAWoU^}RKuW@lc|rOp

>  <Molecule Name>
BTM00145

>  <Molecule Name 2>
BTM00145

>  <InChI>
InChI=1S/C28H32N2O14/c1-7-8-5-4-6-9(43-27-21(36)19(34)20(35)22(44-27)26(40)41)11(8)16(31)12-10(7)17(32)14-15(30(2)3)18(33)13(25(29)39)24(38)28(14,42)23(12)37/h4-7,10,14-15,17,19-22,27,32-37,42H,1-3H3,(H2,29,39)(H,40,41)/t7-,10+,14+,15-,17-,19?,20?,21?,22?,27?,28-/m0/s1

>  <InChiKey>
YHCWPYVMDNACPX-AVRMZTNUSA-N

>  <SMILES>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)[C@H]([C@H]3C(=C2O)C(C=4C(OC5OC(C(O)C(O)C5O)C(O)=O)=CC=CC4[C@@H]3C)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H32N2O14

>  <Major_Isotope_Mass>
620.185354

>  <ALogP>
-3.3139

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00145

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)[C@H]([C@H]3C(=C2O)C(C=4C(O)=CC=CC4[C@@H]3C)=O)O)O

>  <Precursor_InChI>
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

>  <Precursor_InChIKey>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_Major_Isotope_Mass>
444.1532

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 -7.5 0.0 0
M  V30 2 C 5.1961 -6.75 0.0 0
M  V30 3 C 6.4951 -7.5 0.0 0
M  V30 4 C 5.1961 -5.25 0.0 0
M  V30 5 C 6.4951 -9.0 0.0 0
M  V30 6 C 7.7942 -6.75 0.0 0
M  V30 7 C 3.8971 -4.5 0.0 0
M  V30 8 C 6.4951 -4.5 0.0 0 CFG=1
M  V30 9 O 5.1961 -9.75 0.0 0
M  V30 10 C 7.7942 -9.75 0.0 0
M  V30 11 C 9.0932 -7.5 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0 CFG=1
M  V30 13 O 2.598 -5.25 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0 CFG=2
M  V30 15 C 6.4951 -3.0 0.0 0 CFG=1
M  V30 16 C 9.0932 -9.0 0.0 0
M  V30 17 C 9.0932 -4.5 0.0 0
M  V30 18 O 2.598 -3.75 0.0 0
M  V30 19 C 2.598 -2.25 0.0 0
M  V30 20 C 5.1961 -2.25 0.0 0 CFG=1
M  V30 21 O 7.7942 -2.25 0.0 0
M  V30 22 O 1.299 -3.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0 CHG=1
M  V30 28 O 3.8971 1.5 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 N 0.0 -0.75 0.0 0
M  V30 31 C 6.4951 1.5 0.0 0
M  V30 32 C 7.2451 -1.299 0.0 0
M  V30 33 C 7.9951 0.0 0.0 0
M  V30 34 O 5.1961 2.25 0.0 0
M  V30 35 C 7.7942 2.25 0.0 0
M  V30 36 C 5.1961 3.75 0.0 0
M  V30 37 O 9.0932 1.5 0.0 0
M  V30 38 C 7.7942 3.75 0.0 0
M  V30 39 C 3.8971 4.5 0.0 0
M  V30 40 C 6.4951 4.5 0.0 0
M  V30 41 O 9.0932 4.5 0.0 0
M  V30 42 O 2.598 3.75 0.0 0
M  V30 43 O 3.8971 6.0 0.0 0
M  V30 44 O 6.4951 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 4 CFG=3
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 12 6
M  V30 12 1 7 13
M  V30 13 1 14 7
M  V30 14 1 15 8
M  V30 15 2 10 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 14 18 CFG=1
M  V30 18 1 14 19
M  V30 19 1 20 14
M  V30 20 1 15 21 CFG=1
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=3
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27 CFG=1
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 8 12
M  V30 45 1 11 16
M  V30 46 1 20 15
M  V30 47 1 24 25
M  V30 48 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 8 12 14 15 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPtG@HEk`ACHbjmchRQYU]UirJJJJJJK[RJqFIJJRpjJYQ\ZJ^NY]CT|m@tETUTtuMUUUSTUL\SRVIrYSj@@ !B_c}Ho]^}bOq~O}_|_c}~@Hb}bGuW_Wx@u{wW_Wx?_c}~@M_|_c}~Owx@u{wW_Wx?u?q~O}]}_`CWo\houwu@Ed@i|wmJKu|VRb}@J_M{|wnt^Lhorb|

>  <Molecule Name>
BTM00146

>  <Molecule Name 2>
BTM00146

>  <InChI>
InChI=1S/C28H32N2O14/c1-7-8-5-4-6-9(31)11(8)16(32)12-10(7)17(33)14-15(18(34)13(25(29)40)24(39)28(14,43)23(12)38)30(2,3)26-21(37)19(35)20(36)22(44-26)27(41)42/h4-7,10,14-15,17,19-22,26,33,35-37,43H,1-3H3,(H5-,29,31,32,34,38,39,40,41,42)/p+1/t7-,10+,14+,15-,17-,19?,20?,21?,22?,26?,28-/m0/s1

>  <InChiKey>
KAEUYAUVLCUGAO-OIRQCRRWSA-O

>  <SMILES>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]4C(=C2O)C(C=5C(O)=CC=CC5[C@@H]4C)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H33N2O14

>  <Major_Isotope_Mass>
621.193179

>  <ALogP>
-4.9197

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00146

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)[C@H]([C@H]3C(=C2O)C(C=4C(O)=CC=CC4[C@@H]3C)=O)O)O

>  <Precursor_InChI>
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

>  <Precursor_InChIKey>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_Major_Isotope_Mass>
444.1532

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3 1.5012 0.0 0
M  V30 2 O -0.1508 1.4141 0.0 0
M  V30 3 O 2.8013 1.5012 0.0 0
M  V30 4 O 1.3 0.0 0.0 0
M  V30 5 O 1.3 3.0024 0.0 0
M  V30 6 C 0.0 -0.7506 0.0 0 CFG=1
M  V30 7 C -1.3 0.0 0.0 0 CFG=1
M  V30 8 C 0.0 -2.2518 0.0 0 CFG=2
M  V30 9 C -2.6001 -0.7506 0.0 0
M  V30 10 C -1.3 1.5012 0.0 0 CFG=2
M  V30 11 C -1.3 -3.0024 0.0 0 CFG=1
M  V30 12 C 1.3 -3.0024 0.0 0 CFG=2
M  V30 13 C -3.9002 0.0 0.0 0
M  V30 14 C -2.6001 -2.2518 0.0 0
M  V30 15 C -2.6001 2.2518 0.0 0
M  V30 16 C 0.0 2.2518 0.0 0
M  V30 17 O -2.6001 -3.753 0.0 0
M  V30 18 C -1.3 -4.5036 0.0 0
M  V30 19 N 2.6001 -2.2518 0.0 0
M  V30 20 C 1.3 -4.5036 0.0 0
M  V30 21 O -5.2003 -0.7506 0.0 0
M  V30 22 C -3.9002 1.5012 0.0 0
M  V30 23 O -3.9002 -3.0024 0.0 0
M  V30 24 C -2.6001 3.753 0.0 0
M  V30 25 O -2.6001 -5.2542 0.0 0
M  V30 26 C 0.0 -5.2542 0.0 0
M  V30 27 C 3.9002 -3.0024 0.0 0
M  V30 28 C 2.6001 -0.7506 0.0 0
M  V30 29 O 2.6001 -5.2542 0.0 0
M  V30 30 C -5.2003 2.2518 0.0 0
M  V30 31 C -3.9002 4.5036 0.0 0
M  V30 32 C 0.0 -6.7555 0.0 0
M  V30 33 O -6.5004 1.5012 0.0 0
M  V30 34 C -5.2003 3.753 0.0 0
M  V30 35 O -1.3 -7.5061 0.0 0
M  V30 36 N 1.3 -7.5061 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6 CFG=1
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 11 8
M  V30 11 1 12 8
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16 CFG=3
M  V30 16 1 11 17 CFG=3
M  V30 17 1 11 18
M  V30 18 1 12 19 CFG=3
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23
M  V30 23 1 15 24
M  V30 24 2 18 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 19 28
M  V30 28 1 20 29
M  V30 29 1 22 30
M  V30 30 2 24 31
M  V30 31 1 26 32
M  V30 32 1 30 33
M  V30 33 2 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 11 14
M  V30 37 2 15 22
M  V30 38 2 20 26
M  V30 39 1 31 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 7 8 10 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^TMH@DlXDLB@bfac`TP@cIIChhhhhhhhdXhmmYhiXyUeL}BmUUTuUMCUAPtHqQFIpiDiMD@@ !BraA@J]\B_c}~@Hc|u?q~@Ha}_`CW_X`BupIH?Gx?_`CW@gx?u?q~@Db}_`BH_Wx@u{wW_Xa}uwvH@hc|u?q~@Hb}_`CWoP

>  <Molecule Name>
BTM00147

>  <Molecule Name 2>
BTM00147

>  <InChI>
InChI=1S/C22H24N2O11S/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)18(35-36(32,33)34)14-15(24(2)3)17(27)13(21(23)30)20(29)22(14,31)19(12)28/h4-7,10,14-15,18,25,27-28,31H,1-3H3,(H2,23,30)(H,32,33,34)/t7-,10+,14+,15-,18-,22-/m0/s1

>  <InChiKey>
PISWSDHPRIJIIC-LURCGAPJSA-N

>  <SMILES>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)[C@H]([C@H]3C(=C2O)C(C=4C(O)=CC=CC4[C@@H]3C)=O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H24N2O11S

>  <Major_Isotope_Mass>
524.110081

>  <ALogP>
-1.5605

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00147

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@@H](C(=C(C1=O)C(=O)N)O)N(C)C)[C@H]([C@H]3C(=C2O)C(C=4C(O)=CC=CC4[C@@H]3C)=O)O)O

>  <Precursor_InChI>
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

>  <Precursor_InChIKey>
JBIWCJUYHHGXTC-AKNGSSGZSA-N

>  <Precursor_Major_Isotope_Mass>
444.1532

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 Br 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@I@JLEkpXiAbHqDfvvV[YLzfZjjij@@ !BR@I~PLb}R@I~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM00148

>  <Molecule Name 2>
BTM00148

>  <InChI>
InChI=1S/C9H10Br2O8/c10-2(11)1-3(12)18-9-6(15)4(13)5(14)7(19-9)8(16)17/h1,4-7,9,13-15H,(H,16,17)

>  <InChiKey>
ZKTIXXJVJMPLCR-UHFFFAOYSA-N

>  <SMILES>
BrC(Br)=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10Br2O8

>  <Major_Isotope_Mass>
403.874241

>  <ALogP>
-0.4824

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00148

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWWPGQPTCCQNIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(Br)=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)

>  <Precursor_InChIKey>
VWWPGQPTCCQNIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Br 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLPFjUCDSDR[[Vifi`@ !Buwu~O}\Buwu~O}_|uwwW@gx@uwt

>  <Molecule Name>
BTM00149

>  <Molecule Name 2>
BTM00149

>  <InChI>
InChI=1S/C5H5Br2NO3/c6-3(7)1-4(9)8-2-5(10)11/h1H,2H2,(H,8,9)(H,10,11)

>  <InChiKey>
OXBVXYIZUCDHQT-UHFFFAOYSA-N

>  <SMILES>
BrC(Br)=CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H5Br2NO3

>  <Major_Isotope_Mass>
284.863617

>  <ALogP>
0.4832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00149

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWWPGQPTCCQNIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(Br)=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7)

>  <Precursor_InChIKey>
VWWPGQPTCCQNIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 C 5.1961 -3.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 N 4.3301 0.0 0.0 0
M  V30 11 N 1.732 -1.5 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 5.1961 -4.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 2.598 -4.9999 0.0 0
M  V30 16 C 4.3301 -4.9999 0.0 0
M  V30 17 O 6.0621 -5.0 0.0 0
M  V30 18 N 0.866 0.0 0.0 0
M  V30 19 C 2.598 -5.9999 0.0 0
M  V30 20 O 4.3301 -6.0 0.0 0
M  V30 21 C 6.9282 -4.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 5.1961 -6.5 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 11 14
M  V30 35 1 13 16
M  V30 36 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRRE@@AIEH`G@lnego`X\bbbbbRQbRRVtrbfTReagfusP@PAEUUUUSPP@@ !B_`BH@m\BbKu~@M]}_`BH?Gx?bOsW@m\B_`CWoWx@_`BH@m_|u?sW@hb}u{u~Ox`BbGu~@Ha}_c~H@hc|u{vH_Xb}

>  <Molecule Name>
BTM00150

>  <Molecule Name 2>
BTM00150

>  <InChI>
InChI=1S/C20H24N4O10/c1-31-9-4-7(5-10(32-2)15(9)33-3)11(25)8-6-22-20(23-17(8)21)24-18-14(28)12(26)13(27)16(34-18)19(29)30/h4-6,12-14,16,18,26-28H,1-3H3,(H,29,30)(H3,21,22,23,24)

>  <InChiKey>
FBCXUBXLJYNXBI-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(OC)=C(C(=C1)OC)OC)C=2C(N)=NC(=NC2)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24N4O10

>  <Major_Isotope_Mass>
480.149243

>  <ALogP>
-0.6296

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00150

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAAPPIKAFNZRLA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(OC)=C(C(=C1)OC)OC)C=2C(N)=NC(=NC2)N

>  <Precursor_InChI>
InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18)

>  <Precursor_InChIKey>
GAAPPIKAFNZRLA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.1171

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 N 1.732 -1.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 N 3.4641 -1.4999 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 2.598 -1.9999 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O 6.0621 1.0 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O 4.3301 4.0 0.0 0
M  V30 19 N 2.598 -2.9999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 6.9282 1.5 0.0 0
M  V30 23 O 6.0621 3.0 0.0 0
M  V30 24 C 3.4641 4.5 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C 6.0621 4.0 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 11 14
M  V30 35 1 13 17
M  V30 36 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRRE@@AIED`OHlfigo`XTfYfUWeYW[{yTlLBVnZ@B@JJjjjjZB@@@ !B_c?WoXb}u?q~Oxc|_c?W_Wx@uwvHoXb}_c?W?Hc|_c}~O}^}_`CWoXb}bKvHo]]|_c?W?Hc|_`CWo]^}bOsW?M\B

>  <Molecule Name>
BTM00151

>  <Molecule Name 2>
BTM00151

>  <InChI>
InChI=1S/C20H24N4O10/c1-31-9-4-7(5-10(32-2)15(9)33-3)11(25)8-6-22-20(21)24-17(8)23-18-14(28)12(26)13(27)16(34-18)19(29)30/h4-6,12-14,16,18,26-28H,1-3H3,(H,29,30)(H3,21,22,23,24)

>  <InChiKey>
YRXNSHXSZDTGDL-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(OC)=C(C(=C1)OC)OC)C=2C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC(=NC2)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24N4O10

>  <Major_Isotope_Mass>
480.149243

>  <ALogP>
-0.6296

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00151

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAAPPIKAFNZRLA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(OC)=C(C(=C1)OC)OC)C=2C(N)=NC(=NC2)N

>  <Precursor_InChI>
InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18)

>  <Precursor_InChIKey>
GAAPPIKAFNZRLA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.1171

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 N 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 15 21
M  V30 30 1 17 22
M  V30 31 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkHJ@LRUNBMIFoYpAFRRFJJJIIIQ[SKQNJFn^kU@E@EPUSPP@@ !BWqZUKwx@bKvH@m\Bb@I~Owx@bKu~@M^}bGvH_Xc|bOsW?Gx?u?q~Oxb}_`CWo]^}bKvH@m_|u?p

>  <Molecule Name>
BTM00152

>  <Molecule Name 2>
BTM00152

>  <InChI>
InChI=1S/C16H19N4O8S/c17-8-2-4-9(5-3-8)29(26,27)20(16-18-6-1-7-19-16)14-12(23)10(21)11(22)13(28-14)15(24)25/h1-7,10-14,20-23H,17H2,(H,24,25)

>  <InChiKey>
KVAAFKRDQSEQJY-UHFFFAOYSA-N

>  <SMILES>
S([NH](C=1N=CC=CN1)C2OC(C(O)C(O)C2O)C(O)=O)(C3=CC=C(C=C3)N)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19N4O8S

>  <Major_Isotope_Mass>
427.09236

>  <ALogP>
-1.8271

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00152

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=CC=CN1)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

>  <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 O 9.0932 4.5 0.0 0
M  V30 20 C 6.4951 4.5 0.0 0
M  V30 21 C 9.0932 6.0 0.0 0
M  V30 22 O 5.1961 3.75 0.0 0
M  V30 23 C 6.4951 6.0 0.0 0
M  V30 24 C 10.3923 6.75 0.0 0
M  V30 25 C 7.7942 6.75 0.0 0
M  V30 26 O 5.1961 6.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 O 10.3923 8.25 0.0 0
M  V30 29 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 15
M  V30 30 1 14 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkHJ@LBdFBDufoYpAFRREQQII[YQJJYQZ][sQkT@@@UUUSPP@@ !B|wbt^M^}bGwW?Gx?b@KWoWx@bKvHo]\BupJH@gx@bGvH@ha}_`BH@m_|b@JH_Wx@_`A~Ox`Bb@H

>  <Molecule Name>
BTM00153

>  <Molecule Name 2>
BTM00153

>  <InChI>
InChI=1S/C16H18N4O8S/c21-10-11(22)13(15(24)25)28-14(12(10)23)19-8-2-4-9(5-3-8)29(26,27)20-16-17-6-1-7-18-16/h1-7,10-14,19,21-23H,(H,24,25)(H,17,18,20)

>  <InChiKey>
OPQYPXRYZWWRIB-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=CC=CN1)(C2=CC=C(C=C2)NC3OC(C(O)C(O)C3O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18N4O8S

>  <Major_Isotope_Mass>
426.084535

>  <ALogP>
-1.3741

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00153

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=CC=CN1)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

>  <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 O 9.0932 0.0 0.0 0
M  V30 20 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 12 15
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuIb@LBdFBD`BLddJbbRRvrfgV|mP@@AS@@@ !B|wbt^M^}bGwW?Gx?b@KWoWx@bGvH_]_|upJH?Gx@bGvH?Gx@bGt

>  <Molecule Name>
BTM00154

>  <Molecule Name 2>
BTM00154

>  <InChI>
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

>  <InChiKey>
NJIZUWGMNCUKGU-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=CC=CN1)(C2=CC=C(C=C2)NC(=O)C)(=O)=O

>  <Synomyms>
N(4)-Acetylsulfadiazine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12N4O3S

>  <Major_Isotope_Mass>
292.063011

>  <ALogP>
0.0944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00154

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=CC=CN1)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

>  <Precursor_InChIKey>
SEEPANYCNGTZFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 O 4.3301 3.0 0.0 0
M  V30 13 C 6.0621 3.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 4.3301 3.9999 0.0 0
M  V30 16 O 6.9282 2.5 0.0 0
M  V30 17 C 6.0621 3.9999 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 4.4999 0.0 0
M  V30 21 C 5.1961 4.4999 0.0 0
M  V30 22 O 6.9282 4.5 0.0 0
M  V30 23 O 2.598 3.9999 0.0 0
M  V30 24 O 3.4641 5.4999 0.0 0
M  V30 25 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik`I@EDuzMV}FBHEDYEEDeDhThhicDrPRpPTUUSUMD@@ !B?Hb}b@A~Ow{|bOrH_]^}b@A~@G{|m}}~?Hb}uwvH_[^}b@A~?M___c}~@Gz}u{wW

>  <Molecule Name>
BTM00155

>  <Molecule Name 2>
BTM00155

>  <InChI>
InChI=1S/C14H15Cl2NO8/c1-4(18)17-5-2-6(15)11(7(16)3-5)24-14-10(21)8(19)9(20)12(25-14)13(22)23/h2-3,8-10,12,14,19-21H,1H3,(H,17,18)(H,22,23)

>  <InChiKey>
ABKWVFUAWKWCQK-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(NC(=O)C)=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15Cl2NO8

>  <Major_Isotope_Mass>
395.017472

>  <ALogP>
0.6954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00155

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(NC(=O)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C8H7Cl2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3,13H,1H3,(H,11,12)

>  <Precursor_InChIKey>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.9853

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 O 6.1961 2.5 0.0 0
M  V30 13 O 4.1961 2.5 0.0 0
M  V30 14 O 5.1961 3.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaS@EDtZw`QG@`TQdTTRTRdMcIPPTRtp@@ !BbOq~@Ha}u?rH?Hc|u{u~@Ha}bGvt^?M{u?rH?Gx@bGt

>  <Molecule Name>
BTM00156

>  <Molecule Name 2>
BTM00156

>  <InChI>
InChI=1S/C8H7Cl2NO5S/c1-4(12)11-5-2-6(9)8(7(10)3-5)16-17(13,14)15/h2-3H,1H3,(H,11,12)(H,13,14,15)

>  <InChiKey>
ZAYMILHZIGRQND-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(NC(=O)C)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7Cl2NO5S

>  <Major_Isotope_Mass>
298.942199

>  <ALogP>
2.1048

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00156

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(NC(=O)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C8H7Cl2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3,13H,1H3,(H,11,12)

>  <Precursor_InChIKey>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.9853

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 N 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 14.2894 5.9999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 14.2894 4.4999 0.0 0
M  V30 15 C 15.5884 6.75 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRAD@IOLcbKDbemgo`Hc`HrJJKQKIQPjJ[IJJVLBPPQUMTsUSTp@@@ !B_`CW@hc|u{u~@Gx@upJH?H`Bu{u~@M\BupJH@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00157

>  <Molecule Name 2>
BTM00157

>  <InChI>
InChI=1S/C18H23ClN4O8S/c1-8(24)22-9-4-10(19)16(28)13(5-9)32-7-12(17(29)21-6-15(26)27)23-14(25)3-2-11(20)18(30)31/h4-5,11-12,28H,2-3,6-7,20H2,1H3,(H,21,29)(H,22,24)(H,23,25)(H,26,27)(H,30,31)

>  <InChiKey>
NLMYPFAEHLAOSV-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(NC(=O)C)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23ClN4O8S

>  <Major_Isotope_Mass>
490.092512

>  <ALogP>
-1.1114

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00157

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(NC(=O)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C8H7Cl2NO2/c1-4(12)11-5-2-6(9)8(13)7(10)3-5/h2-3,13H,1H3,(H,11,12)

>  <Precursor_InChIKey>
METFEORCOGUCCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.9853

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 4.3301 -2.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaJBIDTZwlejtFIJ[]dTTRRTtRafTSAASAAESUUMD@@ !B?Hb}b@A~Ow{|bOrH_]\@_`A~?K___`KW?Hb}uwvH_[\Bu}}~Owx@_kwWo]\

>  <Molecule Name>
BTM00158

>  <Molecule Name 2>
BTM00158

>  <InChI>
InChI=1S/C12H12BrNO9/c13-5-3-4(14(20)21)1-2-6(5)22-12-9(17)7(15)8(16)10(23-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
GXGNXIXWDUIROA-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C([N+]([O-])=O)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12BrNO9

>  <Major_Isotope_Mass>
392.969543

>  <ALogP>
1.2274

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00158

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C([N+]([O-])=O)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

>  <Precursor_InChIKey>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.9374

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 O 4.3301 -2.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~FQII]NwCDxHfWyIfUVnXXHHef@@ !BbOq~@Hb}u?rH?H`B_`BHoXa}raA@J]_|_c~H@`

>  <Molecule Name>
BTM00159

>  <Molecule Name 2>
BTM00159

>  <InChI>
InChI=1S/C6H4BrNO6S/c7-5-3-4(8(9)10)1-2-6(5)14-15(11,12)13/h1-3H,(H,11,12,13)

>  <InChiKey>
WGVPEBHRVKDIGV-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C([N+]([O-])=O)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H4BrNO6S

>  <Major_Isotope_Mass>
296.89427

>  <ALogP>
2.6368

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00159

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C([N+]([O-])=O)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

>  <Precursor_InChIKey>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.9374

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0 CHG=1
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 5.1961 5.5 0.0 0
M  V30 18 O 4.3301 4.0 0.0 0 CHG=-1
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoIJBIF|mc`qRNY{`BCSGldTRbTrRfbfjRbe`mTEAQSLuTuL@@@ !BuwvHoWx?upJH?Ha}u{wWoXb}_`CW@m_|bOsW@hc|_`CWoWx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00160

>  <Molecule Name 2>
BTM00160

>  <InChI>
InChI=1S/C16H20N4O9S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-30-12-5-8(20(28)29)1-3-11(12)21/h1,3,5,9-10,21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

>  <InChiKey>
CRQZGSTWYRULGH-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C([N+]([O-])=O)C=CC1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N4O9S

>  <Major_Isotope_Mass>
444.095099

>  <ALogP>
-0.6634

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00160

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C([N+]([O-])=O)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H4BrNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H

>  <Precursor_InChIKey>
DCIPFSYBGTWYCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.9374

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.315 5.2594 0.0 0
M  V30 2 C -0.2363 3.7564 0.0 0
M  V30 3 C 1.1047 3.0731 0.0 0
M  V30 4 C -1.4985 2.9367 0.0 0
M  V30 5 C 1.1834 1.5701 0.0 0
M  V30 6 C -1.2736 1.4833 0.0 0
M  V30 7 C -0.0787 0.7504 0.0 0
M  V30 8 C 0.0 -0.7525 0.0 0
M  V30 9 O -0.1573 -2.2493 0.0 0
M  V30 10 C -1.3749 -0.1403 0.0 0
M  V30 11 C 1.3034 0.0 0.0 0
M  V30 12 C -1.6294 -2.5622 0.0 0
M  V30 13 C -2.382 -1.2588 0.0 0
M  V30 14 C -1.9131 1.2662 0.0 0
M  V30 15 C 2.6068 -0.7525 0.0 0
M  V30 16 C -3.8542 -0.9459 0.0 0
M  V30 17 C -3.3122 1.6039 0.0 0
M  V30 18 C 3.9102 0.0 0.0 0
M  V30 19 C -4.3192 0.4854 0.0 0
M  V30 20 N 5.2136 -0.7525 0.0 0 CHG=1
M  V30 21 C -5.7914 0.7983 0.0 0
M  V30 22 O 6.5171 0.0 0.0 0
M  V30 23 C 4.4611 -2.0559 0.0 0
M  V30 24 C 5.9662 -2.0559 0.0 0
M  V30 25 N -7.2636 1.1113 0.0 0
M  V30 26 C 7.8205 -0.7525 0.0 0
M  V30 27 O 7.8205 -2.2575 0.0 0
M  V30 28 C 9.1239 0.0 0.0 0
M  V30 29 C 9.1239 -3.0101 0.0 0
M  V30 30 O 9.1239 1.505 0.0 0
M  V30 31 C 10.4273 -0.7525 0.0 0
M  V30 32 C 9.1239 -4.5151 0.0 0
M  V30 33 C 10.4273 -2.2575 0.0 0
M  V30 34 O 11.7308 0.0 0.0 0
M  V30 35 O 7.8205 -5.2677 0.0 0
M  V30 36 O 10.4273 -5.2677 0.0 0
M  V30 37 O 11.7308 -3.0101 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 3 21 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 6 7
M  V30 38 1 12 13
M  V30 39 1 17 19
M  V30 40 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQTAHHLaaJekhT\RPICJ\bbRrdRbrRrTbUbTTrbhXtLBR^A`@jhHHjkjjjZH`@@ !Bc]C_CbpXS]AMtBpXc]@SfFCju{tlfGx@bKwW?H`BbOsWoXb}u?rH?M^}|wbt^Hc|u?rw_Wz@u?rH?K_|uwu~`Ox@_c?W@m_|

>  <Molecule Name>
BTM00161

>  <Molecule Name 2>
BTM00161

>  <InChI>
InChI=1S/C26H29FN2O8/c1-29(2,37-25-22(32)20(30)21(31)23(36-25)24(33)34)11-3-10-26(17-5-7-18(27)8-6-17)19-9-4-15(13-28)12-16(19)14-35-26/h4-9,12,20-23,25,30-32H,3,10-11,14H2,1-2H3/p+1

>  <InChiKey>
ZCANQXPBSXNTPD-UHFFFAOYSA-O

>  <SMILES>
FC1=CC=C(C2(OCC3=C2C=CC(=C3)C#N)CCC[N+](OC4OC(C(O)C(O)C4O)C(O)=O)(C)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30FN2O8

>  <Major_Isotope_Mass>
517.198619

>  <ALogP>
-0.3881

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00161

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIOGFDCEWUUSBQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC1=CC=C(C2(OCC3=C2C=CC(=C3)C#N)CCC[N+]([O-])(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3

>  <Precursor_InChIKey>
DIOGFDCEWUUSBQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.1587

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 I -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzBlEVYEEDeDhXeCLhfRcfBBbijjfb@@ !B_dCHPi]BrKw~`Gy@R@KH?E^BUpJ~@L`}?dBWoTc|_e~H?Gy@rCuHOU\BR@IH@`

>  <Molecule Name>
BTM00162

>  <Molecule Name 2>
BTM00162

>  <InChI>
InChI=1S/C13H12I2O9/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
FZODRCFDVRJGGZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)I)I)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.6579

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00162

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)I)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 I 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzBlyVYEEEhcLheELhfBcfBBIjjjfb@@ !Bu{s^`I^}BHHw_M]|_`CWoS\}_c?W_C\}?g?W?C^}_`Bw?Wx?u?pw?@b}M{wWoP

>  <Molecule Name>
BTM00163

>  <Molecule Name 2>
BTM00163

>  <InChI>
InChI=1S/C13H12I2O9/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
QJEGGTGRNARQSS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C(=C1)I)I)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.6579

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00163

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)I)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 I 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@s@BZMYw`Ug@`UYdTTRTRdLYJBBbVX@@ !B?g~wWPc]Msq~_wz?]svw__B}|Gttato{Mssp_Gy?

>  <Molecule Name>
BTM00164

>  <Molecule Name 2>
BTM00164

>  <InChI>
InChI=1S/C7H4I2O6S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2H,(H,10,11)(H,12,13,14)

>  <InChiKey>
LQZZFZATKNSQEU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OS(O)(=O)=O)C(=C1)I)I)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4I2O6S

>  <Major_Isotope_Mass>
469.781805

>  <ALogP>
2.0673

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00164

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)I)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 10.3923 2.2499 0.0 0
M  V30 6 C 7.7942 2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 I 7.7942 3.7499 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pJseYdTTVbLrTXJBBIjX@@ !BbGvAW|`BMsvH_Ta}_c}H?Hc|_`BH_Xc|bGu~Ox`B

>  <Molecule Name>
BTM00165

>  <Molecule Name 2>
BTM00165

>  <InChI>
InChI=1S/C9H7I2NO4/c10-5-1-4(2-6(11)8(5)15)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
NWLVURCSQDQNPJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C(=C1)I)I)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7I2NO4

>  <Major_Isotope_Mass>
446.846454

>  <ALogP>
1.6235

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00165

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)I)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XREKTVACBXQCSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle`p@I@PSfkIMrsZ}jITTmUUUP@P@@ !B_`BH@m_|uwu~@M_|bOsW@m]}_`A~@Gx?u?rHo]]}_c}~O}]}

>  <Molecule Name>
BTM00166

>  <Molecule Name 2>
BTM00166

>  <InChI>
InChI=1S/C12H15NO6/c14-7-8(15)10(12(17)18)19-11(9(7)16)13-6-4-2-1-3-5-6/h1-5,7-11,13-16H,(H,17,18)

>  <InChiKey>
SPTXZDAXCOTKFR-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
N-Phenyl-beta-D-glucopyranuronosylamine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO6

>  <Major_Isotope_Mass>
269.089937

>  <ALogP>
-0.2871

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00166

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

>  <Precursor_InChIKey>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
93.05784

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deVH@DAIgeQej@@@@ !Bu?sWoWx@_c~Ho]^}_c}~O}^}

>  <Molecule Name>
BTM00167

>  <Molecule Name 2>
BTM00167

>  <InChI>
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

>  <InChiKey>
FZERHIULMFGESH-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=CC=C1)C(=O)C

>  <Synomyms>
N-Acetylaminobenzene

>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO

>  <Major_Isotope_Mass>
135.068414

>  <ALogP>
1.1814

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00167

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

>  <Precursor_InChIKey>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
93.05784

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 2.5 0.0 0 CHG=1
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 4.3301 3.0 0.0 0
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 3.4641 -0.4999 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`ahBDBTEIP@`DyIEBeEdhnBj@Bjj@@@ !B_`BH_]]}upJH@gx@_`BH@m_|bOsWoXb}u?q~Oxc|

>  <Molecule Name>
BTM00168

>  <Molecule Name 2>
BTM00168

>  <InChI>
InChI=1S/C10H20N5S/c1-6-11-8-13-9(12-7(2)3)15-10(14-8)16(4)5/h7H,6H2,1-5H3,(H2,11,12,13,14,15)/q+1

>  <InChiKey>
MTIHZPCLYVVAOB-UHFFFAOYSA-N

>  <SMILES>
CC(C)NC1=NC(NCC)=NC([S+](C)C)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20N5S

>  <Major_Isotope_Mass>
242.143942

>  <ALogP>
0.2537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00168

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NC1=NC(NCC)=NC(SC)=N1

>  <Precursor_InChI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

>  <Precursor_InChIKey>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.1204

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6136 1.1055 0.0 0
M  V30 2 C 7.1178 0.9934 0.0 0
M  V30 3 C 6.5698 -0.4028 0.0 0
M  V30 4 C 6.3678 2.2925 0.0 0
M  V30 5 C 5.1364 -0.8449 0.0 0
M  V30 6 C 7.6694 -1.4231 0.0 0
M  V30 7 C 4.8845 2.516 0.0 0
M  V30 8 N 3.8971 0.0 0.0 0
M  V30 9 C 4.8026 -2.3073 0.0 0
M  V30 10 C 7.3356 -2.8854 0.0 0
M  V30 11 C 3.785 1.4958 0.0 0
M  V30 12 C 4.5508 3.9784 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 5.9022 -3.3276 0.0 0
M  V30 15 C 2.3516 1.9379 0.0 0
M  V30 16 C 3.1174 4.4205 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 N 1.299 0.0 0.0 0
M  V30 19 C 2.0178 3.4003 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 O -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 O 1.299 -3.0 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -3.8971 0.0 0.0 0
M  V30 27 C -2.598 -2.2499 0.0 0
M  V30 28 O -1.299 -4.4999 0.0 0
M  V30 29 O -3.8971 1.5 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 8 11
M  V30 32 1 10 14
M  V30 33 1 16 19
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTA@@NH`@bnmckglbbbTRbVRfNbTTrbxTdl|RFVZB`B@XjjjZ``@@ !Bxo^sApA~ai}ofoPGlJu[ruoKvY}`fgx?[yiDrtSKu{vHoVBZ_c?W_Xb}_c~H?Gx?u{vHoXb}upI~Owx?

>  <Molecule Name>
BTM00169

>  <Molecule Name 2>
BTM00169

>  <InChI>
InChI=1S/C21H20N2O8/c24-14-9-10-5-1-3-7-12(10)23(13-8-4-2-6-11(13)14)21(30)22-19-17(27)15(25)16(26)18(31-19)20(28)29/h1-8,15-19,25-27H,9H2,(H,22,30)(H,28,29)

>  <InChiKey>
WWQCHHFYIDCMSO-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)N1C2=CC=CC=C2CC(=O)C3=CC=CC=C13)C4C(C(O)C(C(O4)C(O)=O)O)O

>  <Synomyms>
N-(10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carbonyl)-beta-D-glucopyranuronosylamine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
0.643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00169

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTRLABGOLIVAIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC(=O)N1C2=CC=CC=C2CC(=O)C3=CC=CC=C13

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)

>  <Precursor_InChIKey>
CTRLABGOLIVAIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 Cl 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0 CHG=1
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 6.0621 1.0 0.0 0
M  V30 15 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 9
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`iBMRUYwdmzNXHcdQjW]dTTRbbjbaTTrbXKMXBHZfjjih`@@ !B_e?HoU\}_m}H@g{_rKuWOWy@rKuWOT`B_e~W@kx@rCuH?Gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM00170

>  <Molecule Name 2>
BTM00170

>  <InChI>
InChI=1S/C13H11Cl2NO10/c14-4-1-3(16(23)24)2-5(15)6(4)12(22)26-13-9(19)7(17)8(18)10(25-13)11(20)21/h1-2,7-10,13,17-19H,(H,20,21)

>  <InChiKey>
UAYYFUVDLNZMFB-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(Cl)=CC([N+]([O-])=O)=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H11Cl2NO10

>  <Major_Isotope_Mass>
410.976001

>  <ALogP>
1.8163

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00170

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCVGAAAMGILBOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(Cl)=CC([N+]([O-])=O)=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H3Cl2NO4/c8-4-1-3(10(13)14)2-5(9)6(4)7(11)12/h1-2H,(H,11,12)

>  <Precursor_InChIKey>
UCVGAAAMGILBOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.9439

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 Cl 5.1961 -1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0 CHG=1
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 7.7942 1.0 0.0 0
M  V30 15 O 6.9282 2.5 0.0 0 CHG=-1
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiQQBEZeYpX`bNQFi]vQQQJJJjHq`hBHZff@@@ !B_c~H_]^}_c~H@gx?bKwWoWx@bKwWoX`B_c?W@hb}_c~H?@

>  <Molecule Name>
BTM00171

>  <Molecule Name 2>
BTM00171

>  <InChI>
InChI=1S/C9H6Cl2N2O5/c10-5-1-4(13(17)18)2-6(11)8(5)9(16)12-3-7(14)15/h1-2H,3H2,(H,12,16)(H,14,15)

>  <InChiKey>
DFIBUQQIIJCEBX-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(Cl)=CC([N+]([O-])=O)=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H6Cl2N2O5

>  <Major_Isotope_Mass>
291.965377

>  <ALogP>
2.7819

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00171

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCVGAAAMGILBOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(Cl)=CC([N+]([O-])=O)=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H3Cl2NO4/c8-4-1-3(10(13)14)2-5(9)6(4)7(11)12/h1-2H,(H,11,12)

>  <Precursor_InChIKey>
UCVGAAAMGILBOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.9439

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 5.9999 0.0 0
M  V30 2 C -1.299 4.4999 0.0 0
M  V30 3 O 0.0 3.7499 0.0 0
M  V30 4 C -2.598 3.75 0.0 0
M  V30 5 O -2.598 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -5.1961 3.75 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -5.1961 2.25 0.0 0
M  V30 12 O -6.4951 4.5 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -6.4951 1.5 0.0 0
M  V30 15 N -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -3.8971 -2.9999 0.0 0
M  V30 20 N -7.7942 -2.2499 0.0 0
M  V30 21 N -9.0932 0.0 0.0 0
M  V30 22 C -3.8971 -4.4999 0.0 0
M  V30 23 C -2.598 -5.2499 0.0 0
M  V30 24 C -5.1961 -5.2499 0.0 0
M  V30 25 C -2.598 -6.7499 0.0 0
M  V30 26 C -5.1961 -6.7499 0.0 0
M  V30 27 O -1.299 -7.4999 0.0 0
M  V30 28 C -3.8971 -7.4999 0.0 0
M  V30 29 O -6.4951 -7.4999 0.0 0
M  V30 30 C -1.299 -8.9999 0.0 0
M  V30 31 O -3.8971 -8.9999 0.0 0
M  V30 32 C -7.7942 -6.7499 0.0 0
M  V30 33 C -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\RI@@IGLb`DBNMKEcglbfbTTrVfTTqbRbRVDTbrfvZjjj`BJ@Hjj@@@ !Bm{vw_Gy?|GvwoWy?mwq~_?B}m{vwoWy?_g~w__B}_g}~_?A||Kvwo_B}|Kq~_?B}|Kwp?Gy?_g?po_B}|Kwp_@

>  <Molecule Name>
BTM00172

>  <Molecule Name 2>
BTM00172

>  <InChI>
InChI=1S/C20H26N4O9/c1-30-10-5-8(6-11(31-2)15(10)32-3)4-9-7-22-20(21)24-17(9)23-18-14(27)12(25)13(26)16(33-18)19(28)29/h5-7,12-14,16,18,25-27H,4H2,1-3H3,(H,28,29)(H3,21,22,23,24)

>  <InChiKey>
BLEWJHLSHSOKGS-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(CC=2C=C(C(=C(C2)OC)OC)OC)=CN=C1N)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26N4O9

>  <Major_Isotope_Mass>
466.169978

>  <ALogP>
0.0457

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00172

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(CC=2C=C(C(=C(C2)OC)OC)OC)=CN=C1N)N

>  <Precursor_InChI>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

>  <Precursor_InChIKey>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.1378

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -6.9282 -3.4999 0.0 0
M  V30 24 C -5.1961 -3.4999 0.0 0
M  V30 25 C -6.9282 -4.4999 0.0 0
M  V30 26 C -5.1961 -4.4999 0.0 0
M  V30 27 O -7.7942 -4.9999 0.0 0
M  V30 28 C -6.0621 -4.9999 0.0 0
M  V30 29 O -4.3301 -4.9999 0.0 0
M  V30 30 C -7.7942 -5.9999 0.0 0
M  V30 31 O -6.0621 -5.9999 0.0 0
M  V30 32 C -3.4641 -4.5 0.0 0
M  V30 33 C -5.1961 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\RI@@IGOD`DBNMKEcglbfbTTrVfRaRbRbRVDTbrfvZjjj`BJ@Hjj@@@ !Bb@JH_Wx@u?rH@gx@bKu~@M\Bb@JH?M^}_`A~O}\BuwwW_Wx?u?sWo]\Buwu~@M\BupKWoWx@_`CW?M\Bu?sWoP

>  <Molecule Name>
BTM00173

>  <Molecule Name 2>
BTM00173

>  <InChI>
InChI=1S/C20H26N4O9/c1-30-10-5-8(6-11(31-2)15(10)32-3)4-9-7-22-20(23-17(9)21)24-18-14(27)12(25)13(26)16(33-18)19(28)29/h5-7,12-14,16,18,25-27H,4H2,1-3H3,(H,28,29)(H3,21,22,23,24)

>  <InChiKey>
YAEVMUKZNOOPPG-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(CC=2C=C(C(=C(C2)OC)OC)OC)=CN=C1NC3OC(C(O)C(O)C3O)C(O)=O)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26N4O9

>  <Major_Isotope_Mass>
466.169978

>  <ALogP>
0.0457

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00173

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(CC=2C=C(C(=C(C2)OC)OC)OC)=CN=C1N)N

>  <Precursor_InChI>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

>  <Precursor_InChIKey>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.1378

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 7 9
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAr@BRLFJ\`bDfYWmfvVBmzBBJjjZH@@ !Bu{wW?Gx?_`CWo]^}u?q~O{^}_hCW?Hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM00174

>  <Molecule Name 2>
BTM00174

>  <InChI>
InChI=1S/C12H13ClO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
PSMUQFXYTSXJNX-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13ClO7

>  <Major_Isotope_Mass>
304.03498

>  <ALogP>
0.5522

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00174

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

>  <Precursor_InChIKey>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0028

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0 VAL=4
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 N 1.299 1.5 0.0 0
M  V30 11 N 0.0 -0.75 0.0 0
M  V30 12 O 3.8971 -3.0 0.0 0
M  V30 13 C 1.299 -3.0 0.0 0
M  V30 14 C 6.4952 -3.0 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 3.8971 -4.5 0.0 0
M  V30 17 O 0.0 -2.25 0.0 0
M  V30 18 C 1.299 -4.5 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 C 5.1961 -5.25 0.0 0
M  V30 21 C 2.598 -5.25 0.0 0
M  V30 22 O 0.0 -5.25 0.0 0
M  V30 23 N 9.0932 -3.0 0.0 0
M  V30 24 O 6.4952 -4.5 0.0 0
M  V30 25 O 5.1961 -6.75 0.0 0
M  V30 26 O 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 15 19
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{HJ@LRTvBMAkt\pAFRRFJJJIEQZYJIrXeVjAjBhjfb@@ !B|wbt^M^}bKu~O}_|bOq~Oxb}u{u~@M^}bKvHo]_|_c?W?Gx?_`CWo]^}bKvH@m\BupH

>  <Molecule Name>
BTM00175

>  <Molecule Name 2>
BTM00175

>  <InChI>
InChI=1S/C13H19N4O8S/c14-5-1-3-6(4-2-5)26(23,24)17(13(15)16)11-9(20)7(18)8(19)10(25-11)12(21)22/h1-4,7-11,17-20H,14H2,(H3,15,16)(H,21,22)

>  <InChiKey>
DWYLRUFQTNFVFB-UHFFFAOYSA-N

>  <SMILES>
C1=C(N)C=CC(S(=O)(=O)[NH](C(N)=N)C2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19N4O8S

>  <Major_Isotope_Mass>
391.09236

>  <ALogP>
-1.7037

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00175

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1

>  <Precursor_InChI>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

>  <Precursor_InChIKey>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 N 1.299 1.5 0.0 0
M  V30 10 N 0.0 -0.75 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 N 9.0932 -3.0 0.0 0
M  V30 15 C 10.3923 -2.25 0.0 0
M  V30 16 O 11.6913 -3.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 12.9904 -2.25 0.0 0
M  V30 19 O 9.0932 0.0 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 14.2894 -3.0 0.0 0
M  V30 22 C 12.9904 -0.75 0.0 0
M  V30 23 O 11.6913 1.5 0.0 0
M  V30 24 O 14.2894 -4.5 0.0 0
M  V30 25 O 15.5884 -2.25 0.0 0
M  V30 26 O 14.2894 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 12 13
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{HJ@LBeZBOI[t\pAFRREQQHyJIQSJKQluVhF@jjjfb@@ !BDITiWs}~@hb}uwvH@G{|us}~@h`Bb@A~?H`@_osW?H`@_kvH@G{|u?rH@hb}upA~@Gx

>  <Molecule Name>
BTM00176

>  <Molecule Name 2>
BTM00176

>  <InChI>
InChI=1S/C13H18N4O8S/c14-13(15)17-26(23,24)6-3-1-5(2-4-6)16-11-9(20)7(18)8(19)10(25-11)12(21)22/h1-4,7-11,16,18-20H,(H,21,22)(H4,14,15,17)

>  <InChiKey>
TWLGEUQATMKWLU-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(S(=O)(=O)NC(N)=N)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N4O8S

>  <Major_Isotope_Mass>
390.084535

>  <ALogP>
-1.2507

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00176

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1

>  <Precursor_InChI>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

>  <Precursor_InChIKey>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 N 1.299 1.5 0.0 0
M  V30 10 N 0.0 -0.75 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 N 9.0932 -3.0 0.0 0
M  V30 15 C 9.0932 -4.5 0.0 0
M  V30 16 O 7.7942 -5.25 0.0 0
M  V30 17 C 10.3923 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqIb@LBeZBO@BLddJbbQrTtYZ`XBf@@@ !BmGos^x`Bu?rH_]^}_`A~Ox`BupKW@gx@u?sWoWx?u?p

>  <Molecule Name>
BTM00177

>  <Molecule Name 2>
BTM00177

>  <InChI>
InChI=1S/C9H12N4O3S/c1-6(14)12-7-2-4-8(5-3-7)17(15,16)13-9(10)11/h2-5H,1H3,(H,12,14)(H4,10,11,13)

>  <InChiKey>
BDTLWPHLHNDHRC-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC(=O)C)C=CC(S(=O)(=O)NC(N)=N)=C1

>  <Synomyms>
Acetamide, N-[4-[[(aminoiminomethyl)amino]sulfonyl]phenyl]-

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N4O3S

>  <Major_Isotope_Mass>
256.063011

>  <ALogP>
0.2178

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00177

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC(N)=N)=C1

>  <Precursor_InChI>
InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)

>  <Precursor_InChIKey>
BRBKOPJOKNSWSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 O -0.866 2.9999 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 Br 2.598 1.0 0.0 0
M  V30 11 C 1.732 2.5 0.0 0
M  V30 12 Br 0.866 4.0 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@K@BLM{IZmAbRqMXfQQQQJYRjJYQ\TELDQQUUTtP@@ !BUsu~Wu\BrKuWOWy@UsuH@gy_U?rW?Kx@rCuH@gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM00178

>  <Molecule Name 2>
BTM00178

>  <InChI>
InChI=1S/C12H11Br3O8/c13-2-1-3(14)9(4(15)5(2)16)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h1,6-8,10,12,16-19H,(H,20,21)

>  <InChiKey>
JZLZAKYZLWABQN-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(Br)=CC(Br)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br3O8

>  <Major_Isotope_Mass>
519.800404

>  <ALogP>
2.2478

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00178

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.7683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 O 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Br 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVQ`Tcf^xLPVHhHrJJJZXiQJJ[IJJV\eADQUTsUSTp@@ !BbKu~Ox`Bu{vH_Wx@bGu~Ox`BbOrHoX`BbKu~@H`BupJH@gx@bKu~@H`BbOrHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM00179

>  <Molecule Name 2>
BTM00179

>  <InChI>
InChI=1S/C16H19Br2N3O8S/c17-6-3-9(14(26)12(18)13(6)25)30-5-8(15(27)20-4-11(23)24)21-10(22)2-1-7(19)16(28)29/h3,7-8,25-26H,1-2,4-5,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

>  <InChiKey>
UYYPHDRUAULFLF-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(Br)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O8S

>  <Major_Isotope_Mass>
570.92596

>  <ALogP>
0.357

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00179

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.7683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 Br 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVSPTcf^xLS`QKDrJJKQI[QJJ[IJJVLEAAEUTsUSTp@@ !BbGvH?Gx?_`BHoXb}bOq~Owx?bKvHoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00180

>  <Molecule Name 2>
BTM00180

>  <InChI>
InChI=1S/C16H19Br2N3O8S/c17-6-3-7(18)13(26)14(12(6)25)30-5-9(15(27)20-4-11(23)24)21-10(22)2-1-8(19)16(28)29/h3,8-9,25-26H,1-2,4-5,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

>  <InChiKey>
HAZIZVJOYIBBTG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(O)C(Br)=CC(Br)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O8S

>  <Major_Isotope_Mass>
570.92596

>  <ALogP>
0.357

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00180

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.7683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Br 7.7942 3.75 0.0 0
M  V30 13 O 7.7942 6.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopH`GIvPt\sW]xLQ`PKDubYEEEMDlcDhildhiYrTuUUUTsUSTr@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M_|bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00181

>  <Molecule Name 2>
BTM00181

>  <InChI>
InChI=1S/C16H20Br3N3O8S/c17-9-12(26)10(18)14(11(19)13(9)27)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,9,14,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
KKLQFBNZIAUULU-UHFFFAOYSA-N

>  <SMILES>
BrC1C(O)=C(Br)C(C(Br)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br3N3O8S

>  <Major_Isotope_Mass>
650.852122

>  <ALogP>
-1.1633

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00181

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Br3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
YADZSMVDNYXOOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.7683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 N 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 0.0 0.0 0
M  V30 27 N 7.7942 2.25 0.0 0
M  V30 28 O 0.0 -5.25 0.0 0
M  V30 29 O -2.598 -5.25 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 15 21
M  V30 31 1 17 22
M  V30 32 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RAH@LIEEhDMDimck`@cIICEEEDddhmMLcDxTEUdLmT@T@UAUSPP@@ !BmGcs^Hb}u{u~Oxc|_c?W?Ha}u{vH_Wx@u{wWoWx?_c~H?M_|bOsW?M^}bKvH_Wx@_`CWoWx?bOrH?@

>  <Molecule Name>
BTM00182

>  <Molecule Name 2>
BTM00182

>  <InChI>
InChI=1S/C17H21N4O8S/c1-8-6-7-19-17(20-8)21(30(27,28)10-4-2-9(18)3-5-10)15-13(24)11(22)12(23)14(29-15)16(25)26/h2-7,11-15,21-24H,18H2,1H3,(H,25,26)

>  <InChiKey>
RMQHHYKBLJWGOO-UHFFFAOYSA-N

>  <SMILES>
[NH](S(=O)(=O)C1=CC=C(N)C=C1)(C2=NC(C)=CC=N2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21N4O8S

>  <Major_Isotope_Mass>
441.10801

>  <ALogP>
-0.9423

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00182

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2

>  <Precursor_InChI>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

>  <Precursor_InChIKey>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 N 7.7942 2.25 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 O 9.0932 4.5 0.0 0
M  V30 21 C 6.4951 4.5 0.0 0
M  V30 22 C 9.0932 6.0 0.0 0
M  V30 23 O 5.1961 3.75 0.0 0
M  V30 24 C 6.4951 6.0 0.0 0
M  V30 25 C 10.3923 6.75 0.0 0
M  V30 26 C 7.7942 6.75 0.0 0
M  V30 27 O 5.1961 6.75 0.0 0
M  V30 28 O 11.6913 6.0 0.0 0
M  V30 29 O 10.3923 8.25 0.0 0
M  V30 30 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 12 15
M  V30 31 1 14 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RAH@LAIHhDLfemck`@cIIBhhddmLUDhieEhyYyuLmP@@AUUUSPP@@ !B|wbt^M^}bGwW?Gx?b@KWoWx@bKvHo]\Bu?rH?Gx@uwvH_Xc|bGu~@H`Bu?rH@ha}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM00183

>  <Molecule Name 2>
BTM00183

>  <InChI>
InChI=1S/C17H20N4O8S/c1-8-6-7-18-17(19-8)21-30(27,28)10-4-2-9(3-5-10)20-15-13(24)11(22)12(23)14(29-15)16(25)26/h2-7,11-15,20,22-24H,1H3,(H,25,26)(H,18,19,21)

>  <InChiKey>
AMYSXQICRJQFOY-UHFFFAOYSA-N

>  <SMILES>
N(S(=O)(=O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=NC(C)=CC=N3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O8S

>  <Major_Isotope_Mass>
440.100185

>  <ALogP>
-0.4893

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00183

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2

>  <Precursor_InChI>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

>  <Precursor_InChIKey>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 N 7.7942 2.25 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 12 15
M  V30 22 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmIb@LBeFBL`BLddJbbRRtqTtzwej@@@Jf@@@ !B|wbt^M^}bGwW?Gx?b@KWoWx@bGvH_]\BupJH@gx@uwvH_Xc|_`BH_P

>  <Molecule Name>
BTM00184

>  <Molecule Name 2>
BTM00184

>  <InChI>
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)

>  <InChiKey>
PHFJZKMLXDFUNB-UHFFFAOYSA-N

>  <SMILES>
N(S(=O)(=O)C1=CC=C(NC(=O)C)C=C1)C2=NC(C)=CC=N2

>  <Synomyms>
N(4)-Acetylsulfamerazine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N4O3S

>  <Major_Isotope_Mass>
306.078661

>  <ALogP>
0.9792

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00184

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2

>  <Precursor_InChI>
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

>  <Precursor_InChIKey>
QPPBRPIAZZHUNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.8971 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 6.4951 -3.0 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 6.4951 -4.5 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 N 3.8971 0.0 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 5.1961 -5.2499 0.0 0
M  V30 10 C 7.7942 -5.25 0.0 0
M  V30 11 F 9.0932 -3.0 0.0 0
M  V30 12 C 7.7942 -0.7499 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 6.4951 1.4999 0.0 0
M  V30 16 C 5.1961 -6.7499 0.0 0
M  V30 17 C 7.7942 -6.75 0.0 0
M  V30 18 C 5.1961 2.2499 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 O 7.7942 2.2499 0.0 0
M  V30 21 N 6.4951 -7.5 0.0 0
M  V30 22 C 5.1961 3.75 0.0 0
M  V30 23 F 0.0 -0.75 0.0 0
M  V30 24 C 6.4951 -9.0 0.0 0
M  V30 25 O 3.8971 4.5 0.0 0
M  V30 26 O 6.4951 4.5 0.0 0
M  V30 27 C 6.4951 6.0 0.0 0
M  V30 28 O 7.7942 6.7499 0.0 0
M  V30 29 C 5.1961 6.75 0.0 0
M  V30 30 C 7.7942 8.2499 0.0 0
M  V30 31 O 3.8971 6.0 0.0 0
M  V30 32 C 5.1961 8.25 0.0 0
M  V30 33 C 9.0932 8.9999 0.0 0
M  V30 34 C 6.4951 9.0 0.0 0
M  V30 35 O 3.8971 9.0 0.0 0
M  V30 36 O 10.3923 8.2499 0.0 0
M  V30 37 O 9.0932 10.4999 0.0 0
M  V30 38 O 6.4951 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 8 12
M  V30 39 1 15 18
M  V30 40 1 17 21
M  V30 41 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\IL@BFBlaimgd\RZPIARPZdLbbbbbbbRJRrreTRbfTWFcdPQWtLDQTUTsUMUUTtU@@@ !B_`BH?M_|bGu~@M]}_`A~Oxc|bOsW?M\B_c?W?Ha}bGu~@M]}_`BH?M_|_c~H_Wx@u{wW?K]}_hCW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM00185

>  <Molecule Name 2>
BTM00185

>  <InChI>
InChI=1S/C23H26F3N3O9/c1-27-4-6-28(7-5-27)15-12(25)8-10-14(13(15)26)29(3-2-24)9-11(16(10)30)22(36)38-23-19(33)17(31)18(32)20(37-23)21(34)35/h8-9,17-20,23,31-33H,2-7H2,1H3,(H,34,35)

>  <InChiKey>
LUIQJWAWYRIPHG-UHFFFAOYSA-N

>  <SMILES>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCF)C3=C2F)C(OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26F3N3O9

>  <Major_Isotope_Mass>
545.162114

>  <ALogP>
1.3035

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00185

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCF)C3=C2F)C(O)=O

>  <Precursor_InChI>
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.13

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 N 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 C 15.5884 -2.25 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 14.2894 -2.9999 0.0 0
M  V30 18 C 16.8874 -3.0 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 11.6913 4.5 0.0 0
M  V30 22 F 12.9903 -2.2499 0.0 0
M  V30 23 C 14.2894 -4.5 0.0 0
M  V30 24 C 18.1865 -2.25 0.0 0
M  V30 25 C 16.8874 -4.5 0.0 0
M  V30 26 C 19.4855 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 N 12.9903 -5.25 0.0 0
M  V30 31 C 15.5884 -5.25 0.0 0
M  V30 32 O 19.4855 -3.0 0.0 0
M  V30 33 O 20.7846 -0.75 0.0 0
M  V30 34 O 19.4855 1.4999 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 11.6913 -4.4999 0.0 0
M  V30 38 C 12.9903 -6.7499 0.0 0
M  V30 39 F 15.5884 -6.75 0.0 0
M  V30 40 O 1.299 1.5 0.0 0
M  V30 41 O 0.0 -0.75 0.0 0
M  V30 42 C 10.3923 -5.2499 0.0 0
M  V30 43 C 11.6913 -7.4999 0.0 0
M  V30 44 N 10.3923 -6.7499 0.0 0
M  V30 45 C 9.0932 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 21 29
M  V30 29 1 23 30
M  V30 30 2 23 31
M  V30 31 2 24 32
M  V30 32 2 26 33
M  V30 33 1 26 34
M  V30 34 1 27 35
M  V30 35 1 27 36
M  V30 36 1 30 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 1 38 43
M  V30 43 1 42 44
M  V30 44 1 44 45
M  V30 45 1 19 24
M  V30 46 1 25 31
M  V30 47 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek_VIL@JNEKd]YKMco`X^QP@bjPYdLdRTRTTTrbrTTRTtVbab\RnRzF^UujjijZAjHihVjijjH@@ !Buwu~@Gx?b@KW_Xa}_`CW?Hc|_c~H@m\B_`CW_]]}bGu~@Gx@u?q~Owx?b@KW@h`Bu?sW_Xa}uwvH_Wx@_`CWoWx@_c?W?Gx?bOrH?Gx@uwvH_Xa}b@JH_P

>  <Molecule Name>
BTM00186

>  <Molecule Name 2>
BTM00186

>  <InChI>
InChI=1S/C27H34F2N6O9S/c1-33-4-6-34(7-5-33)23-16(28)10-14-22(21(23)29)35(12-15(24(14)39)26(41)42)8-9-45-13-18(25(40)31-11-20(37)38)32-19(36)3-2-17(30)27(43)44/h10,12,17-18H,2-9,11,13,30H2,1H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)(H,43,44)

>  <InChiKey>
IYTYHJWOHCQNDT-UHFFFAOYSA-N

>  <SMILES>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C3=C2F)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34F2N6O9S

>  <Major_Isotope_Mass>
656.207604

>  <ALogP>
-0.0401

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00186

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCF)C3=C2F)C(O)=O

>  <Precursor_InChI>
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.13

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 11.6913 1.4999 0.0 0
M  V30 2 C 10.3923 2.2499 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 N 11.6913 4.4999 0.0 0
M  V30 6 C 9.0932 4.4999 0.0 0
M  V30 7 N 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 F 9.0932 5.9999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 7.7942 -0.7499 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 14.2894 4.4999 0.0 0
M  V30 17 C 12.9903 6.7499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 10.3923 -2.25 0.0 0
M  V30 20 O 5.1961 2.25 0.0 0
M  V30 21 N 14.2894 5.9999 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 F 11.6913 -3.0 0.0 0
M  V30 24 C 15.5884 6.7499 0.0 0
M  V30 25 O 5.1961 -2.25 0.0 0
M  V30 26 N 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 12
M  V30 31 1 15 18
M  V30 32 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RBL@BFBilack`IARPZdLbbbbbbbRJRrreRgFcdPQTDQTUTsUMSE@@@ !B_`BH@m\BbGu~@M]}_`A~Oxc|bOsW?M\B_c?W?Ha}bGu~@M]}_`BH@m_|_c~H_Wx@u{wW?M^}_c?W?@

>  <Molecule Name>
BTM00187

>  <Molecule Name 2>
BTM00187

>  <InChI>
InChI=1S/C19H21F3N4O4/c1-24-4-6-25(7-5-24)17-13(21)8-11-16(15(17)22)26(3-2-20)10-12(18(11)29)19(30)23-9-14(27)28/h8,10H,2-7,9H2,1H3,(H,23,30)(H,27,28)

>  <InChiKey>
OTPYXKMWBCDIKB-UHFFFAOYSA-N

>  <SMILES>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCF)C3=C2F)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H21F3N4O4

>  <Major_Isotope_Mass>
426.15149

>  <ALogP>
2.2691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00187

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCN(CC1)C2=C(F)C=C3C(=O)C(=CN(CCF)C3=C2F)C(O)=O

>  <Precursor_InChI>
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
XBJBPGROQZJDOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.13

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 I -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 I 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`kAUbjsHhhdheJhieDrWhpPTUUUMD@@ !BbGvH@gx?_`BH_Xb}u?rH@gx?_c~woWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00188

>  <Molecule Name 2>
BTM00188

>  <InChI>
InChI=1S/C12H11I3O7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
RSBLOCLZNKYQEC-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(I)C=C(I)C=C1I)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11I3O7

>  <Major_Isotope_Mass>
647.763897

>  <ALogP>
1.8772

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00188

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(I)C=C1I

>  <Precursor_InChI>
InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.7318

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 I 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\EYpHeVYEEEhdUDhildhiXpTDDUULuTuL@@@ !Bb@JHoWx@_c~H?Hc|bKu~@Gx@b@JHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00189

>  <Molecule Name 2>
BTM00189

>  <InChI>
InChI=1S/C16H19I2N3O7S/c17-7-3-8(18)14(25)11(4-7)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
FBJPMYLOLGOAAM-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(I)C=C1I)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19I2N3O7S

>  <Major_Isotope_Mass>
650.903317

>  <ALogP>
0.1566

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00189

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(I)C=C1I

>  <Precursor_InChI>
InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.7318

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 I 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 I 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\EXpHEVZkLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_`CW@h`Buwu~@Ha}_`CW?H`Bb@JH?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM00190

>  <Molecule Name 2>
BTM00190

>  <InChI>
InChI=1S/C16H20I3N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
FAUXXQCJNKJDGO-UHFFFAOYSA-N

>  <SMILES>
OC1=C(I)C(C(I)=CC1I)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20I3N3O7S

>  <Major_Isotope_Mass>
778.815615

>  <ALogP>
-0.4093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00190

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(I)C=C1I

>  <Precursor_InChI>
InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
VAPDZNUFNKUROY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.7318

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 8.6602 -1.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 9.5262 -2.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 7.7942 0.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 9.5262 -3.0 0.0 0
M  V30 24 O 10.3923 -1.5 0.0 0
M  V30 25 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 7 9
M  V30 26 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAJ@BJM[qV}FBHRYeUnVvue``y``bijjjZH@@ !BU}w~Oq_|rKvWoP~}R@Kw?A_|o`CHOSy@u}uH?Gy_bOpW?Gy@rCuHO]_]U?qH?L`B

>  <Molecule Name>
BTM00191

>  <Molecule Name 2>
BTM00191

>  <InChI>
InChI=1S/C15H17ClO9/c1-2-23-14(22)6-3-4-8(7(16)5-6)24-15-11(19)9(17)10(18)12(25-15)13(20)21/h3-5,9-12,15,17-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
VCBILASZYGJLHS-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17ClO9

>  <Major_Isotope_Mass>
376.05611

>  <ALogP>
0.6673

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00191

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QBOWIPYEPOVPGR-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3

>  <Precursor_InChIKey>
QBOWIPYEPOVPGR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 S 6.9282 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 7.4282 -2.366 0.0 0
M  V30 12 O 6.4282 -0.6339 0.0 0
M  V30 13 O 7.7942 -1.0 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@q@BJtZs`QG@cHhhddiMFfB``bVZ`@@ !BR@I~@Lb}UpKH@k@Be{vpo\a}]Knsnu\B?e}H@la}R@H

>  <Molecule Name>
BTM00192

>  <Molecule Name 2>
BTM00192

>  <InChI>
InChI=1S/C9H9ClO6S/c1-2-15-9(11)6-3-4-8(7(10)5-6)16-17(12,13)14/h3-5H,2H2,1H3,(H,12,13,14)

>  <InChiKey>
TYYNOGJBWTZBHU-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OS(O)(=O)=O)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9ClO6S

>  <Major_Isotope_Mass>
279.980837

>  <ALogP>
2.0767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00192

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QBOWIPYEPOVPGR-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5,11H,2H2,1H3

>  <Precursor_InChIKey>
QBOWIPYEPOVPGR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 N 1.732 -1.5 0.0 0
M  V30 8 C 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}pr@BLeir\ejBHrJJJJiQJJYQLEzLADUUUSQ@@@ !Bu?sWoWx@u?q~O}\BbOq~@M_|u{wW?Gx?u{vH_]^}u?q~Owx?_`CWo]^}

>  <Molecule Name>
BTM00193

>  <Molecule Name 2>
BTM00193

>  <InChI>
InChI=1S/C12H16ClN3O6/c1-3-5(13)4(2)15-12(14-3)16-10-8(19)6(17)7(18)9(22-10)11(20)21/h6-10,17-19H,1-2H3,(H,20,21)(H,14,15,16)

>  <InChiKey>
OQPVLYZQBNUQAP-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(=NC(=NC1C)NC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16ClN3O6

>  <Major_Isotope_Mass>
333.072763

>  <ALogP>
0.1144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00193

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTEZMQSDNUMMMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=NC(=NC1C)N)C

>  <Precursor_InChI>
InChI=1S/C6H8ClN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)

>  <Precursor_InChIKey>
VTEZMQSDNUMMMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.0406

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -2.9999 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 10.3923 -0.7499 0.0 0
M  V30 4 C 9.0932 -2.9999 0.0 0
M  V30 5 O 7.7942 -2.2499 0.0 0
M  V30 6 C 9.0932 -4.4999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 7.7942 -5.2499 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 7.7942 -6.7499 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 C 6.4951 4.5 0.0 0
M  V30 27 C 10.3923 2.25 0.0 0
M  V30 28 C 10.3923 3.75 0.0 0
M  V30 29 C 9.0932 6.0 0.0 0
M  V30 30 C 6.4951 6.0 0.0 0
M  V30 31 C 7.7942 6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 2 27 28
M  V30 33 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXA@@H`DBNIMK@lbfbTTrVfRRbbbLQDTVvn^Zjjjjj`h@@`@@@ !BbOq~@Hb}_c}H@`a}?`@HoWx?R@IH?M^}bKu~O}_|bKwWoWx?upJHo]^}u{u~@Gx?bOq~O}^}bKvHoX`B

>  <Molecule Name>
BTM00194

>  <Molecule Name 2>
BTM00194

>  <InChI>
InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)

>  <InChiKey>
PCALHJGQCKATMK-UHFFFAOYSA-N

>  <SMILES>
CC(C)NCC(OC1OC(C(O)=O)C(C(C1O)O)O)COC2=C3C=CC=CC3=CC=C2

>  <Synomyms>
1-[(Naphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-yl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29NO8

>  <Major_Isotope_Mass>
435.189317

>  <ALogP>
0.2467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00194

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1

>  <Precursor_InChI>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

>  <Precursor_InChIKey>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.1572

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 1.732 2.4999 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -1.4999 0.0 0
M  V30 19 C 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 7.7942 -2.0 0.0 0
M  V30 23 C 8.6602 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 19 20
M  V30 24 2 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaR@IPQ```AFRRGQIIQQQFHisUjuUUAP@@DJT@@ !BWrfUDGx?bOsW_Wx?upJH_Wx@_c?W@ha}uwu~@M]}_c~H?Gx?uwvH_Xa}b@H

>  <Molecule Name>
BTM00195

>  <Molecule Name 2>
BTM00195

>  <InChI>
InChI=1S/C16H21NO5S/c1-12(2)17-10-14(22-23(18,19)20)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11H2,1-2H3,(H,18,19,20)

>  <InChiKey>
KELUCDAMKVBJTE-UHFFFAOYSA-N

>  <SMILES>
CC(C)NCC(OS(O)(=O)=O)COC1=C2C=CC=CC2=CC=C1

>  <Synomyms>
PROPRANOLOLOSULPHATE

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21NO5S

>  <Major_Isotope_Mass>
339.114044

>  <ALogP>
1.8426

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00195

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1

>  <Precursor_InChI>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

>  <Precursor_InChIKey>
AQHHHDLHHXJYJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.1572

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyas@FTEkpXiADHbLQFQRFYQJJYQF]UMUUTu@@@ !B_`A_JYTPbOrHoWx@bOrH_Wx@b@KW?Hc|bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM00196

>  <Molecule Name 2>
BTM00196

>  <InChI>
InChI=1S/C8H10Cl3NO7/c9-8(10,11)7(18)12-5-3(15)1(13)2(14)4(19-5)6(16)17/h1-5,13-15H,(H,12,18)(H,16,17)

>  <InChiKey>
ICGOKLGANOYYKT-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)(Cl)C(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10Cl3NO7

>  <Major_Isotope_Mass>
336.952285

>  <ALogP>
-0.8975

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00196

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPQQXPKAYZYUKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)(Cl)C(N)=O

>  <Precursor_InChI>
InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)

>  <Precursor_InChIKey>
UPQQXPKAYZYUKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.9201

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 N 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 C -1.299 4.5 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -3.8971 0.0 0.0 0
M  V30 28 N 7.7942 2.25 0.0 0
M  V30 29 O 0.0 -5.25 0.0 0
M  V30 30 O -2.598 -5.25 0.0 0
M  V30 31 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 15 21
M  V30 32 1 17 22
M  V30 33 1 20 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRAH@LIEMhDMDeckg`@cIICEEEDddhmDieXgB`jliej`B`BhJjf``@@ !B|wnt^}\Bb@I~@M^}_`BHoX`Bu?sW@gx?b@JH@gx@_`CWoXa}u{vHo]_|b@KW@m_|_c}~Ox`B_`CWo]^}

>  <Molecule Name>
BTM00197

>  <Molecule Name 2>
BTM00197

>  <InChI>
InChI=1S/C18H23N4O8S/c1-8-7-9(2)21-18(20-8)22(31(28,29)11-5-3-10(19)4-6-11)16-14(25)12(23)13(24)15(30-16)17(26)27/h3-7,12-16,22-25H,19H2,1-2H3,(H,26,27)

>  <InChiKey>
MDJGBEQDPAXBRC-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)N)[NH](C2=NC(=CC(=N2)C)C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N4O8S

>  <Major_Isotope_Mass>
455.12366

>  <ALogP>
-0.8323

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00197

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C

>  <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.0837

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -1.299 -4.5 0.0 0
M  V30 19 N 7.7942 2.25 0.0 0
M  V30 20 C 7.7942 3.75 0.0 0
M  V30 21 O 9.0932 4.5 0.0 0
M  V30 22 C 6.4951 4.5 0.0 0
M  V30 23 C 9.0932 6.0 0.0 0
M  V30 24 O 5.1961 3.75 0.0 0
M  V30 25 C 6.4951 6.0 0.0 0
M  V30 26 C 10.3923 6.75 0.0 0
M  V30 27 C 7.7942 6.75 0.0 0
M  V30 28 O 5.1961 6.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 O 10.3923 8.25 0.0 0
M  V30 31 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 15
M  V30 32 1 14 16
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRAH@LAIDhDBnmckg`@cIIBhhddmDjheELhmGKOAeej@@@Jjjjf``@@ !B|wbt^M^}bGwW?Gx?b@I~@M^}bGvHo]_|u?rH?M]}_`CW_Xa}bOrH_Wx@b@KW?H`BbGu~@Gx@_c~H?H`B

>  <Molecule Name>
BTM00198

>  <Molecule Name 2>
BTM00198

>  <InChI>
InChI=1S/C18H22N4O8S/c1-8-7-9(2)20-18(19-8)22-31(28,29)11-5-3-10(4-6-11)21-16-14(25)12(23)13(24)15(30-16)17(26)27/h3-7,12-16,21,23-25H,1-2H3,(H,26,27)(H,19,20,22)

>  <InChiKey>
NOLVQDWQUMJFMB-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)NC2OC(C(O)C(O)C2O)C(O)=O)NC3=NC(=CC(=N3)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O8S

>  <Major_Isotope_Mass>
454.115835

>  <ALogP>
-0.3793

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00198

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C

>  <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.0837

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 N 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -1.299 -4.5 0.0 0
M  V30 19 N 7.7942 2.25 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 12 15
M  V30 23 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ib@LBdfBB`BLddJbbRRtRjfgV|mP@@AUL@@@ !B|wbt^M^}bGwW?Gx?bOq~@M^}bGvH_]\Bu?rH@m^}_`CW_Xa}b@I~@Ha}

>  <Molecule Name>
BTM00199

>  <Molecule Name 2>
BTM00199

>  <InChI>
InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

>  <InChiKey>
LJKAKWDUZRJNPJ-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)NC(=O)C)NC2=NC(=CC(=N2)C)C

>  <Synomyms>
N(4)-Acetylsulfamethazine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16N4O3S

>  <Major_Isotope_Mass>
320.094311

>  <ALogP>
1.0892

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00199

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C

>  <Precursor_InChI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.0837

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 N -3.6807 1.2024 0.0 0
M  V30 17 C -4.1807 0.3364 0.0 0
M  V30 18 C -3.8206 -1.3577 0.0 0
M  V30 19 C -5.1588 0.1284 0.0 0
M  V30 20 C -4.7987 -1.5657 0.0 0
M  V30 21 C -5.4679 -0.8225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 16 17
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fj}pp@IF|AANZ]dTtRbfTVTJPe^CdkUUUUH@T@@@ !BUCne[|@fzfATv|@fiV?@Ini`UMmTvqNXXNk@IbrX_`BH_X`Bb@JH_P

>  <Molecule Name>
BTM00200

>  <Molecule Name 2>
BTM00200

>  <InChI>
InChI=1S/C12H13N3O6/c16-7-8(17)10(12(19)20)21-11(9(7)18)15-6-4-2-1-3-5(6)13-14-15/h1-4,7-11,16-18H,(H,19,20)

>  <InChiKey>
PIKRCSHFDKFDBC-UHFFFAOYSA-N

>  <SMILES>
N1(C2=C(C=CC=C2)N=N1)C3C(C(O)C(C(O3)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13N3O6

>  <Major_Isotope_Mass>
295.080435

>  <ALogP>
-0.4946

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00200

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QRUDEWIWKLJBPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C2=C(C=CC=C2)N=N1

>  <Precursor_InChI>
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

>  <Precursor_InChIKey>
QRUDEWIWKLJBPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0483

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 2.4999 0.0 0
M  V30 2 C 0.866 2.9999 0.0 0
M  V30 3 C 1.732 2.5 0.0 0
M  V30 4 C 0.866 3.9999 0.0 0
M  V30 5 N 1.732 1.4999 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 4.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 4.0 0.0 0
M  V30 11 O 1.732 5.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 3.4641 1.4999 0.0 0
M  V30 14 C 0.866 5.9999 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 O 0.866 6.9999 0.0 0
M  V30 19 C 0.0 5.4999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 7.4999 0.0 0
M  V30 23 O 0.0 4.4999 0.0 0
M  V30 24 C -0.866 5.9999 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 27 C 0.0 8.5 0.0 0
M  V30 28 C -0.866 7.0 0.0 0
M  V30 29 O -1.732 5.5 0.0 0
M  V30 30 O 0.866 9.0 0.0 0
M  V30 31 O -0.866 9.0 0.0 0
M  V30 32 O -1.732 7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 10
M  V30 33 1 17 20
M  V30 34 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXID@BEHfaickgo`H`RHrJJIJIPjIQKJZJXqLRAY][PPTPQEETuSPP@@ !B_c~HoS\}BOq~Owx?_`BHoS\}MsuHPc\B_c~~PHc}W`@H_]\}ewpH`gx?u?q~_xc}o`BHo]\}u{vH_Gx?_c|

>  <Molecule Name>
BTM00201

>  <Molecule Name 2>
BTM00201

>  <InChI>
InChI=1S/C20H19Cl2NO9/c21-10-6-9(31-20-17(28)15(26)16(27)18(32-20)19(29)30)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(24)25/h1-4,6-7,15-18,20,23,26-28H,5H2,(H,24,25)(H,29,30)

>  <InChiKey>
AYKUFPDRLGDHLA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC=2C(CC(O)=O)=CC=CC2)C(Cl)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H19Cl2NO9

>  <Major_Isotope_Mass>
487.043687

>  <ALogP>
2.9155

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00201

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC=2C(CC(O)=O)=CC=CC2)C(Cl)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)

>  <Precursor_InChIKey>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.0115

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 N 4.3301 0.9999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 6.9282 2.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 Cl 6.0621 0.0 0.0 0
M  V30 10 C 6.9282 1.5 0.0 0
M  V30 11 O 7.7942 3.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 C 4.3301 -2.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 1.732 -1.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 10
M  V30 33 1 16 17
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXID@BEDljackgo`H`RHrJJIJIRqIFYQJJYQLR^AS[PPTPDDuUUSPP@@ !BbOs~@Hb}upJH?Hc|uww~@Hb}bKvW@cx?Usu~@C_]?e?W?M^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM00202

>  <Molecule Name 2>
BTM00202

>  <InChI>
InChI=1S/C20H19Cl2NO9/c21-10-6-9(24)7-11(22)14(10)23-12-4-2-1-3-8(12)5-13(25)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h1-4,6-7,15-18,20,23-24,26-28H,5H2,(H,29,30)

>  <InChiKey>
LACPFNRKLYVMOM-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC=2C(CC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=CC=CC2)C(Cl)=CC(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H19Cl2NO9

>  <Major_Isotope_Mass>
487.043687

>  <ALogP>
2.9155

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00202

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC=2C(CC(O)=O)=CC=CC2)C(Cl)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)

>  <Precursor_InChIKey>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.0115

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 10.3923 2.25 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 N 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 Cl 11.6913 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 O 14.2894 4.5 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.7499 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 10.3923 -2.2499 0.0 0
M  V30 17 C 9.0932 -2.9999 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 O 5.1961 -2.25 0.0 0
M  V30 20 N 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 7 10
M  V30 25 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPQ@BYTeoPQ@hcHhhdheKDdYdhrW`pPTPDDuL@@@ !B`P@w`db|U?vA@HD@wc|w`db|RKpWo_A]Oe|w@ox?RCuW_[x?MpIW?S\B?`AW_P

>  <Molecule Name>
BTM00203

>  <Molecule Name 2>
BTM00203

>  <InChI>
InChI=1S/C16H14Cl2N2O4/c17-11-6-10(21)7-12(18)16(11)20-13-4-2-1-3-9(13)5-14(22)19-8-15(23)24/h1-4,6-7,20-21H,5,8H2,(H,19,22)(H,23,24)

>  <InChiKey>
GSCZLSOQPFDFBP-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC=2C(CC(=O)NCC(O)=O)=CC=CC2)C(Cl)=CC(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14Cl2N2O4

>  <Major_Isotope_Mass>
368.033062

>  <ALogP>
3.8811

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00203

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC=2C(CC(O)=O)=CC=CC2)C(Cl)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)

>  <Precursor_InChIKey>
KGVXVPRLBMWZLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.0115

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 -2.9999 0.0 0
M  V30 2 C 2.598 -2.2499 0.0 0
M  V30 3 C 3.8971 -3.0 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 Cl 3.8971 -4.5 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 O 1.299 0.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 Cl 6.4951 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O 3.8971 1.5 0.0 0
M  V30 13 O 0.0 -2.2499 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 2.598 2.25 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 O -1.299 1.4999 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C 2.598 3.75 0.0 0
M  V30 20 C 1.299 1.5 0.0 0
M  V30 21 C -1.299 -4.5 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -3.8971 0.0 0.0 0
M  V30 24 Cl 3.8971 4.5 0.0 0
M  V30 25 C 1.299 4.5 0.0 0
M  V30 26 C 0.0 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 C 0.0 3.75 0.0 0
M  V30 31 Cl -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 2 25 30
M  V30 30 1 30 31
M  V30 31 1 8 10
M  V30 32 1 18 22
M  V30 33 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAJ@FMC@femc`H`bHDbNhazHrJJJZIFIJJJYQJHobRJjZzBHbjj`j`ZH`@@ !Bb@I~@Ha}u?rH@gx?b@I~@Ha}u{vH_S_|?m~H@m^}RGvw_Xa}_`AW?O{_?c}~Ox`Bb@J~@M^}Msu~@H`B

>  <Molecule Name>
BTM00204

>  <Molecule Name 2>
BTM00204

>  <InChI>
InChI=1S/C18H13Cl5O8/c19-5-1-2-8(6(20)3-5)29-9-4-7(21)10(22)11(23)15(9)30-18-14(26)12(24)13(25)16(31-18)17(27)28/h1-4,12-14,16,18,24-26H,(H,27,28)

>  <InChiKey>
YPPOUYZXQLOEPA-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1Cl)Cl)OC=2C=C(C(=C(C2OC3OC(C(O)C(O)C3O)C(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13Cl5O8

>  <Major_Isotope_Mass>
531.905306

>  <ALogP>
4.77

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00204

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVLWIBDPWVHDIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1Cl)Cl)OC=2C=C(C(=C(C2O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H

>  <Precursor_InChIKey>
PVLWIBDPWVHDIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.8732

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 O 8.6602 4.4999 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 5.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 9.5262 5.9999 0.0 0
M  V30 21 C 7.7942 5.9999 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 Cl 10.3923 5.4999 0.0 0
M  V30 26 C 9.5262 6.9999 0.0 0
M  V30 27 C 7.7942 6.9999 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 7.4999 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 Cl 8.6602 8.4999 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\AJ@KDdYCHjo`RZPH``HXbAhbFHrJJJIPyQIQQSJKKYQJN\JKWPQEEUS@uAQMTp@@@ !BupI~@M^}b@KW?Gx?u?rHoWx@u{vH@m\BbKu~@M^}b@KW?Hc|upI~Owx@bKu~@Gx@uwwW_X`Bb@I~Oxb}bKu~@M^}_c~H@gx@bKt

>  <Molecule Name>
BTM00205

>  <Molecule Name 2>
BTM00205

>  <InChI>
InChI=1S/C22H21Cl4N3O8S/c23-9-1-3-14(10(24)5-9)37-15-6-11(25)18(26)20(19(15)33)38-8-13(21(34)28-7-17(31)32)29-16(30)4-2-12(27)22(35)36/h1,3,5-6,12-13,33H,2,4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
YTQJEIMZUOGXIH-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1Cl)Cl)OC=2C=C(C(=C(C2O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O8S

>  <Major_Isotope_Mass>
626.980346

>  <ALogP>
3.0906

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00205

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVLWIBDPWVHDIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1Cl)Cl)OC=2C=C(C(=C(C2O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H

>  <Precursor_InChIKey>
PVLWIBDPWVHDIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.8732

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Cl 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7451 -4.299 0.0 0
M  V30 16 C 7.2452 -4.299 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 C 10.3923 -0.75 0.0 0
M  V30 31 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 25 30
M  V30 30 1 30 31
M  V30 31 1 7 10
M  V30 32 1 19 23
M  V30 33 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAD@BMHnemcg`H`RHrJJIJIPrIQPsIJKMbQIjZzBBbjjhJ`ZH`@@ !BUsu~wu_|RKuWOU\}R@I~wu_|U?r~@L`}\waWO[SxR@I~wpc|RiCorWz@rCuHO]OxbsaW@d`BROr?b[Nx

>  <Molecule Name>
BTM00206

>  <Molecule Name 2>
BTM00206

>  <InChI>
InChI=1S/C21H22Cl2O8/c1-21(2,9-3-5-11(24)6-4-9)10-7-12(22)17(13(23)8-10)30-20-16(27)14(25)15(26)18(31-20)19(28)29/h3-8,14-16,18,20,24-27H,1-2H3,(H,28,29)

>  <InChiKey>
GHHJDBPODXKNHZ-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22Cl2O8

>  <Major_Isotope_Mass>
472.069173

>  <ALogP>
3.6366

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00206

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 Cl 6.4951 0.0 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 2.049 1.299 0.0 0
M  V30 13 C 0.549 1.299 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.25 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -3.8971 -3.0 0.0 0
M  V30 20 C -3.8971 -4.5 0.0 0
M  V30 21 O -5.1961 -5.25 0.0 0
M  V30 22 C -2.598 -5.25 0.0 0
M  V30 23 C -5.1961 -6.75 0.0 0
M  V30 24 O -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -6.75 0.0 0
M  V30 26 C -6.4951 -7.5 0.0 0
M  V30 27 C -3.8971 -7.5 0.0 0
M  V30 28 O -1.299 -7.5 0.0 0
M  V30 29 O -7.7942 -6.75 0.0 0
M  V30 30 O -6.4951 -9.0 0.0 0
M  V30 31 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 9
M  V30 32 1 17 18
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAD@BDbnmckg`HcbHrJJKQFQPiYJIQSJI`PJHYZBBJh@JjjihH@@ !By\~tnq~iHN[es~WOmKl_jQ~ie{w~PLkOUxH~Gq]]MxO~_u_]_e~HoY_]_e}W@gx?RCvWwU\}R@I~Wwy_

>  <Molecule Name>
BTM00207

>  <Molecule Name 2>
BTM00207

>  <InChI>
InChI=1S/C21H22Cl2O8/c1-21(2,10-7-12(22)14(24)13(23)8-10)9-3-5-11(6-4-9)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h3-8,15-18,20,24-27H,1-2H3,(H,28,29)

>  <InChiKey>
FXCIHYFOLMGCFE-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)(C)C)=CC(Cl)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22Cl2O8

>  <Major_Isotope_Mass>
472.069173

>  <ALogP>
3.6366

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00207

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 Cl 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 O -0.75 0.549 0.0 0
M  V30 13 O 0.75 -2.049 0.0 0
M  V30 14 O -1.299 -1.5 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.7452 -4.299 0.0 0
M  V30 17 C 7.2452 -4.299 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 7 10
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAS@BZMYhHc`PJHrJJIJIRFRpiYdbu``hej`@`@@ !B|wa_j\k`eZ?s^OMxWze_j\k`rnA_eox@eZ~Ho_x@WyY~O|c|rGvp_[@BRGt

>  <Molecule Name>
BTM00208

>  <Molecule Name 2>
BTM00208

>  <InChI>
InChI=1S/C15H14Cl2O5S/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(13(17)8-10)22-23(19,20)21/h3-8,18H,1-2H3,(H,19,20,21)

>  <InChiKey>
NOJGPWYEMJJGER-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14Cl2O5S

>  <Major_Isotope_Mass>
375.9939

>  <ALogP>
5.046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00208

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 6.4952 -3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 Cl 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 2.049 1.299 0.0 0
M  V30 13 C 0.549 1.299 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.25 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -3.8971 -3.0 0.0 0
M  V30 20 S -3.8971 -4.5 0.0 0
M  V30 21 O -5.3971 -4.5 0.0 0
M  V30 22 O -2.3971 -4.5 0.0 0
M  V30 23 O -3.8971 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 7 9
M  V30 24 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAS@BIKUhHcdQdHrJJKQFQPiYJQ``q``bj@Be`@@ !B|wa_j\k`eZ?s^OMxWzgJxLk`bKw~@E~V_c?H@la}lGvp@da}B@IsnKQxRGt

>  <Molecule Name>
BTM00209

>  <Molecule Name 2>
BTM00209

>  <InChI>
InChI=1S/C15H14Cl2O5S/c1-15(2,10-7-12(16)14(18)13(17)8-10)9-3-5-11(6-4-9)22-23(19,20)21/h3-8,18H,1-2H3,(H,19,20,21)

>  <InChiKey>
JTABSABFYPNORR-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C2=CC=C(OS(O)(=O)=O)C=C2)(C)C)=CC(Cl)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14Cl2O5S

>  <Major_Isotope_Mass>
375.9939

>  <ALogP>
5.046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00209

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.75 0.0 0
M  V30 7 C 11.6913 6.0 0.0 0
M  V30 8 S 10.3923 2.25 0.0 0
M  V30 9 C 11.6913 4.5 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 12.9903 8.25 0.0 0
M  V30 13 C 13.7403 5.4509 0.0 0
M  V30 14 C 14.4903 6.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 9.0 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 14.2894 10.5 0.0 0
M  V30 21 C 11.6913 10.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 C 12.9903 11.25 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 O 12.9903 12.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 9
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\AD@HndRFic`XRZPHc`HrJJKQKRIPqIJKSKKJJVLBECPPQUTEALMUSTp@@@ !B|wa_j\k`eZ?s^OMxWzgJxLk`eZ~Ho_x@WyY_jWx?r@JUk?MxrGvp_U~irnA_j[@B|wbUk?MxRGu_jU~ieZ~Uk?MxmGm_j_MxeZ|

>  <Molecule Name>
BTM00210

>  <Molecule Name 2>
BTM00210

>  <InChI>
InChI=1S/C25H30ClN3O8S/c1-25(2,13-3-5-15(30)6-4-13)14-9-16(26)22(34)19(10-14)38-12-18(23(35)28-11-21(32)33)29-20(31)8-7-17(27)24(36)37/h3-6,9-10,17-18,30,34H,7-8,11-12,27H2,1-2H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)

>  <InChiKey>
GRVNYENJCDWNFV-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H30ClN3O8S

>  <Major_Isotope_Mass>
567.144214

>  <ALogP>
1.8298

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00210

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C2=CC=C(O)C=C2)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-11(18)6-4-9)10-7-12(16)14(19)13(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
ZUPWAEAGAFKCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Br 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xLP`QkDrJJJISJqJJ[IJJV\UMSSUTsUSTr@@ !B_`BH@m_|bKu~@M^}_`BH@h`Bu?sW@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM00211

>  <Molecule Name 2>
BTM00211

>  <InChI>
InChI=1S/C16H17Br2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
WMCPGIRQXKCSGX-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(=O)C(Br)=C(C(=O)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Br2N3O8S

>  <Major_Isotope_Mass>
568.91031

>  <ALogP>
-1.9062

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00211

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGHCYIPZQUMLRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=O)C(Br)=CC(=O)C1

>  <Precursor_InChI>
InChI=1S/C6H2Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H

>  <Precursor_InChIKey>
FGHCYIPZQUMLRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Br 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xLP`QkDrJJJISJqJJ[IJJV\UADTUTsUSTp@@ !B_`BH@m_|bKu~@M^}_`BH@h`Bu?sW@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM00212

>  <Molecule Name 2>
BTM00212

>  <InChI>
InChI=1S/C16H19Br2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
RXKMTJZRZHRXCS-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(Br)C(=C(O)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O8S

>  <Major_Isotope_Mass>
570.92596

>  <ALogP>
0.4844

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00212

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGHCYIPZQUMLRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=O)C(Br)=CC(=O)C1

>  <Precursor_InChI>
InChI=1S/C6H2Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H

>  <Precursor_InChIKey>
FGHCYIPZQUMLRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 I 0.866 4.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzBlUVYEEDeDhhUCLhfRcfBBbijjfb@@ !BrKu~wt`BUswHo\b}epI~Wt`BR@I~@I\}UswHoY_|?e?W_Ky@esuWOT`Be?rW?@

>  <Molecule Name>
BTM00213

>  <Molecule Name 2>
BTM00213

>  <InChI>
InChI=1S/C13H12I2O9/c14-3-1-4(11(19)20)9(5(15)2-3)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
QTJZRYBNVVZKID-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1C(=O)O)OC2OC(C(O)C(O)C2O)C(O)=O)I)I

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.5305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00213

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1C(=O)O)O)I)I

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 I 5.1961 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzBleVYEEEheJheELhfBcfBBIjjjfb@@ !Bu{wW?Gx?_`CWo]^}u?q~Owx?u{u~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM00214

>  <Molecule Name 2>
BTM00214

>  <InChI>
InChI=1S/C13H12I2O9/c14-3-1-4(6(16)5(15)2-3)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
IHEMVFDVBSZCIC-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O)I)I

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.5305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00214

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1C(=O)O)O)I)I

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 I 6.9282 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pJrUYdTTVbTjTXJBBIjX@@ !BbOrH_Wx@_c~H@h`BbGu~@Gx@_c~H?Ha}b@I~@Ha}

>  <Molecule Name>
BTM00215

>  <Molecule Name 2>
BTM00215

>  <InChI>
InChI=1S/C9H7I2NO4/c10-4-1-5(8(15)6(11)2-4)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
VIBAHUIOWBFRFG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1C(=O)NCC(O)=O)O)I)I

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7I2NO4

>  <Major_Isotope_Mass>
446.846454

>  <ALogP>
1.4961

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00215

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1C(=O)O)O)I)I

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@J@LDYJsoAAbIK[KMljMSUUUMP@@ !B_`CW?M^}_`CW?K]}_hCW@hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00216

>  <Molecule Name 2>
BTM00216

>  <InChI>
InChI=1S/C8H11BrO8/c9-1-2(10)16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,14,15)

>  <InChiKey>
HLGDLYDNKURRMG-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CBr

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11BrO8

>  <Major_Isotope_Mass>
313.963729

>  <ALogP>
-1.355

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00216

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CBr

>  <Precursor_InChI>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.9316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 7.7942 3.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 8.6602 2.5 0.0 0
M  V30 20 O 7.7942 4.0 0.0 0
M  V30 21 N 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}pJ@NZKQbcIrwh@cIDeEBhildhiYUMTsUSTp@@ !BuwvH_]_|bOsW_Wx@bGu~@Hc|b@KW@gx@bGu~@H`Bu?rH_]]}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM00217

>  <Molecule Name 2>
BTM00217

>  <InChI>
InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)

>  <InChiKey>
WBINJBFJLWYSJZ-UHFFFAOYSA-N

>  <SMILES>
O=C(O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O8S

>  <Major_Isotope_Mass>
365.089286

>  <ALogP>
-3.1077

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00217

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CBr

>  <Precursor_InChI>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.9316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFL`BsaCDRVujZf@@ !BuwwW?Gx@uwwW?M]}_c?W?@

>  <Molecule Name>
BTM00218

>  <Molecule Name 2>
BTM00218

>  <InChI>
InChI=1S/C4H6BrNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

>  <InChiKey>
VDMYKLFYXRGJKA-UHFFFAOYSA-N

>  <SMILES>
O=C(CBr)NCC(O)=O

>  <Synomyms>
N-(Bromoacetyl)glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H6BrNO3

>  <Major_Isotope_Mass>
194.953105

>  <ALogP>
-0.3894

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00218

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CBr

>  <Precursor_InChI>
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
KDPAWGWELVVRCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.9316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0 CHG=1 CFG=2
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 N 7.0327 -1.4945 0.0 0
M  V30 8 C 7.8417 -0.0932 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 8.0108 -1.7024 0.0 0
M  V30 11 N 8.5108 -0.8364 0.0 0
M  V30 12 C 8.0496 0.8848 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 N 1.732 -1.5 0.0 0
M  V30 15 N 0.866 0.0 0.0 0
M  V30 16 C 2.598 -2.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 N 3.4641 -2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=1
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 13 14 CFG=2
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 3 16 18
M  V30 18 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiXBDFBUYtPA@IrRIZIJJqIRUUTsTu]@E@@ !BsuIhsHz?YyNPSWy?{vihsN~eTv^eHIAMZLrNoyAMdDvPSP

>  <Molecule Name>
BTM00219

>  <Molecule Name 2>
BTM00219

>  <InChI>
InChI=1S/C11H19N6S/c1-9-10(17-8-16-9)6-18(3)5-4-14-11(13-2)15-7-12/h8H,4-6H2,1-3H3,(H,16,17)(H2,13,14,15)/q+1

>  <InChiKey>
UFGGFYDWEURRDO-UHFFFAOYSA-N

>  <SMILES>
C(=NC#N)(NC)NCC[S+](CC=1N=CNC1C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19N6S

>  <Major_Isotope_Mass>
267.139191

>  <ALogP>
0.515

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00219

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQIXAKUUQRKLND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=NC#N)(NC)NCCSCC=1N=CNC1C

>  <Precursor_InChI>
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)

>  <Precursor_InChIKey>
AQIXAKUUQRKLND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1157

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Cl 5.1961 2.4999 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 6.0621 2.9999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 O 2.598 0.0 0.0 0
M  V30 16 C 6.0621 3.9999 0.0 0
M  V30 17 O 8.6602 2.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 5.1961 4.5 0.0 0
M  V30 21 C 6.9282 4.4999 0.0 0
M  V30 22 O 8.6602 4.4999 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 4.3301 4.0 0.0 0
M  V30 25 O 5.1961 5.5 0.0 0
M  V30 26 O 6.9282 5.4999 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 7 10
M  V30 28 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAI@BZlxM^cfBHEDYEEDeDhXeLidhlrTRpPTUMUUSTP@@ !BUsu~Wu_|rKuWOU\}R@I~Wu_|e?r~@L`}_dAWOTc|_e~H?I_|_dCHOT`}UsuW@d`BrOrW@`

>  <Molecule Name>
BTM00220

>  <Molecule Name 2>
BTM00220

>  <InChI>
InChI=1S/C16H18Cl2O9/c1-2-3-25-15(24)6-4-7(17)12(8(18)5-6)26-16-11(21)9(19)10(20)13(27-16)14(22)23/h4-5,9-11,13,16,19-21H,2-3H2,1H3,(H,22,23)

>  <InChiKey>
ONIASBNXMDNCNW-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(OCCC)=O)=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl2O9

>  <Major_Isotope_Mass>
424.032788

>  <ALogP>
0.8813

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00220

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZTZPDOCOFUQFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(OCCC)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C10H10Cl2O3/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,13H,2-3H2,1H3

>  <Precursor_InChIKey>
WZTZPDOCOFUQFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0006

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 S 6.9282 2.4999 0.0 0
M  V30 9 Cl 5.1961 2.4999 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 7.9282 2.4999 0.0 0
M  V30 13 O 5.9282 2.5 0.0 0
M  V30 14 O 6.9282 3.4999 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@s@BZMYw`QG@`TQdTTRTRdLZSIPPTRsU@@@ !BbOq~@Hb}u?rH?Hc|u{u~@Ha}bGvt^?M{u?q~Oxc|bGvH@ha}

>  <Molecule Name>
BTM00221

>  <Molecule Name 2>
BTM00221

>  <InChI>
InChI=1S/C10H10Cl2O6S/c1-2-3-17-10(13)6-4-7(11)9(8(12)5-6)18-19(14,15)16/h4-5H,2-3H2,1H3,(H,14,15,16)

>  <InChiKey>
BISSSYGWNQCMDY-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(OCCC)=O)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10Cl2O6S

>  <Major_Isotope_Mass>
327.957514

>  <ALogP>
2.2907

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00221

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZTZPDOCOFUQFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(OCCC)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C10H10Cl2O3/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,13H,2-3H2,1H3

>  <Precursor_InChIKey>
WZTZPDOCOFUQFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0006

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 O 5.1961 -1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 O 6.0621 0.9999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 -3.0 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 O 7.7942 0.0 0.0 0
M  V30 19 O 5.1961 -3.5 0.0 0
M  V30 20 O 6.9282 -3.5 0.0 0
M  V30 21 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTEIUhirTEYdTTVTTJbfTS`tmSUUTu@`a@ !B_dAH@i_|_dCHoU\}R@I~Wy_|o`CHOTc|_e~H?Gy@rCuHOU\BR@KH?@

>  <Molecule Name>
BTM00222

>  <Molecule Name 2>
BTM00222

>  <InChI>
InChI=1S/C10H11IO10/c11-2(1-3(12)13)9(19)21-10-6(16)4(14)5(15)7(20-10)8(17)18/h1,4-7,10,14-16H,(H,12,13)(H,17,18)/b2-1-

>  <InChiKey>
YGAANULVAMYYES-UPHRSURJSA-N

>  <SMILES>
C(/C(=C/C(O)=O)/I)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11IO10

>  <Major_Isotope_Mass>
417.939695

>  <ALogP>
-1.6382

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00222

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C(=C/C(O)=O)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H3IO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
241.9076

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTxIUhirTEYdTTQfTRbfTS`tmMUUTu@`a@ !B_e}WO\b}_e~W?D`B_dCHoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00223

>  <Molecule Name 2>
BTM00223

>  <InChI>
InChI=1S/C10H11IO10/c11-2(8(16)17)1-3(12)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h1,4-7,10,13-15H,(H,16,17)(H,18,19)/b2-1-

>  <InChiKey>
JZKVSLROJZMLJW-UPHRSURJSA-N

>  <SMILES>
C(/C(=C/C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)/I)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11IO10

>  <Major_Isotope_Mass>
417.939695

>  <ALogP>
-1.6382

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00223

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C(=C/C(O)=O)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H3IO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
241.9076

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`JHYtpkLbbbrbLiZffBDP !B_`CW?Hc|_`CW_Xa}u?q~Oxc|uwu~O}_|

>  <Molecule Name>
BTM00224

>  <Molecule Name 2>
BTM00224

>  <InChI>
InChI=1S/C6H6INO5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h1H,2H2,(H,8,13)(H,9,10)(H,11,12)/b3-1-

>  <InChiKey>
HUPKDFDODIBTDJ-IWQZZHSRSA-N

>  <SMILES>
C(/C(=C/C(O)=O)/I)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6INO5

>  <Major_Isotope_Mass>
298.92907

>  <ALogP>
-0.6726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00224

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C(=C/C(O)=O)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H3IO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
241.9076

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`AJntpkLbbbLrTiZZfBDP !B_c~H_]]}_c~H@m\B_`CW_]_|uwu~O}\B

>  <Molecule Name>
BTM00225

>  <Molecule Name 2>
BTM00225

>  <InChI>
InChI=1S/C6H6INO5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h1H,2H2,(H,8,9)(H,10,11)(H,12,13)/b3-1-

>  <InChiKey>
WEBUKPOHJLWQMQ-IWQZZHSRSA-N

>  <SMILES>
C(/C(=C/C(=O)NCC(O)=O)/I)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6INO5

>  <Major_Isotope_Mass>
298.92907

>  <ALogP>
-0.6726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00225

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C(=C/C(O)=O)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H3IO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
BAKGXNOIJUVCRJ-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
241.9076

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@J@LDYJsoAAVIK[KMljMSUUUMP@@ !B_`CW?M^}_`CW?K]}_hCW@hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00226

>  <Molecule Name 2>
BTM00226

>  <InChI>
InChI=1S/C8H11IO8/c9-1-2(10)16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,14,15)

>  <InChiKey>
LHORUBQGDVXGFX-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CI

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11IO8

>  <Major_Isotope_Mass>
361.949865

>  <ALogP>
-0.8237

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00226

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDNTWHVOXJZDSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CI

>  <Precursor_InChI>
InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
JDNTWHVOXJZDSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9177

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFL`BsaBlRVujZf@@ !BuwwW?Gx@uwwW?M]}_c?W?@

>  <Molecule Name>
BTM00227

>  <Molecule Name 2>
BTM00227

>  <InChI>
InChI=1S/C4H6INO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

>  <InChiKey>
WHMVOUBOVJHBGZ-UHFFFAOYSA-N

>  <SMILES>
O=C(CI)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H6INO3

>  <Major_Isotope_Mass>
242.939241

>  <ALogP>
0.1419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00227

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDNTWHVOXJZDSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CI

>  <Precursor_InChI>
InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
JDNTWHVOXJZDSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9177

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 O -2.598 -1.9999 0.0 0
M  V30 11 C -2.598 -2.9999 0.0 0
M  V30 12 O -3.4641 -3.4999 0.0 0
M  V30 13 C -1.732 -3.4999 0.0 0
M  V30 14 C -3.4641 -4.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -4.3301 -4.9999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -0.866 -4.9999 0.0 0
M  V30 20 O -5.1961 -4.4999 0.0 0
M  V30 21 O -4.3301 -5.9999 0.0 0
M  V30 22 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@Heir\ejdwJzrs[OA^bt@EUUTtP@@ !Bo\bBRE?~OTb]eq~~_xDCMu}~OU\BMu}~OU\}RKtw@e]__e}~PGx}U}uW

>  <Molecule Name>
BTM00228

>  <Molecule Name 2>
BTM00228

>  <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-5(2-4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

>  <InChiKey>
DKNOHNCMCYDVLT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.6259

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00228

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 11 15
M  V30 23 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HxZJ\ejdrsJl}kJgVBuAPUETtP@@ !Bb@I~@Ha}u?s~O|`Bm{u~`Ba}lGwW@hc|m?pp?M]}_hA~@Dc}_c?W?M\B

>  <Molecule Name>
BTM00229

>  <Molecule Name 2>
BTM00229

>  <InChI>
InChI=1S/C13H14O9/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

>  <InChiKey>
UDDPEWPRKBWBMA-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.6259

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00229

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 O -5.1961 -2.2499 0.0 0
M  V30 14 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\F`HSBNpBLddNbRrdjmP@S@@@ !BMH^KA?A|M{pH_]B|_g~H?]C}_g?po_B|og|

>  <Molecule Name>
BTM00230

>  <Molecule Name 2>
BTM00230

>  <InChI>
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

>  <InChiKey>
RJTYSXVYCZAUHE-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6O6S

>  <Major_Isotope_Mass>
217.988509

>  <ALogP>
0.7835

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00230

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^B@DA]oHheDdhkImPPLP@@ !Boe}HwU\}R@IW@kx_RMvWWS\Coe}H@`E?U}t

>  <Molecule Name>
BTM00231

>  <Molecule Name 2>
BTM00231

>  <InChI>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

>  <InChiKey>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)O)NCC(O)=O

>  <Synomyms>
4-Hydroxyhippuric acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO4

>  <Major_Isotope_Mass>
195.053158

>  <ALogP>
0.3397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00231

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.299 1.4999 0.0 0
M  V30 2 C 0.0 2.2499 0.0 0
M  V30 3 C 1.299 1.4999 0.0 0
M  V30 4 C 0.0 3.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 1.299 4.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 2.598 3.75 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 O 3.8971 0.0 0.0 0
M  V30 14 O 5.1961 2.25 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@BJM[vRuZBHrJJIJZJYPsJId`i``hijjfb@@ !Bb@JH_Wx@_c~H?H`Bu{vH_Wx@M?s~wwx?bOsWoTa}mwwW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM00232

>  <Molecule Name 2>
BTM00232

>  <InChI>
InChI=1S/C13H13ClO9/c14-5-3-1-2-4(11(18)19)9(5)22-13-8(17)6(15)7(16)10(23-13)12(20)21/h1-3,6-8,10,13,15-17H,(H,18,19)(H,20,21)

>  <InChiKey>
LQBLTGDTWWBAFP-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=CC1)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13ClO9

>  <Major_Isotope_Mass>
348.02481

>  <ALogP>
0.2933

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00232

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.9927

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@BRT[vRuZBHrJJKSPjIQSJI``i``ajjjfb@@ !Bu{wW?Gx?_`CWo]^}u?q~O}^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM00233

>  <Molecule Name 2>
BTM00233

>  <InChI>
InChI=1S/C13H13ClO9/c14-5-3-1-2-4(6(5)15)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,(H,19,20)

>  <InChiKey>
VQHKWRNRQWREMK-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(O)=C(C=CC1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13ClO9

>  <Major_Isotope_Mass>
348.02481

>  <ALogP>
0.2933

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00233

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.9927

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B`EJ[\HcHhhmMBeFFBBFi`@@ !BuwwW?Gx?_`CW_]]}u?q~Owx@u{wW?M^}_c?W?@

>  <Molecule Name>
BTM00234

>  <Molecule Name 2>
BTM00234

>  <InChI>
InChI=1S/C9H8ClNO4/c10-6-3-1-2-5(8(6)14)9(15)11-4-7(12)13/h1-3,14H,4H2,(H,11,15)(H,12,13)

>  <InChiKey>
QXIUAFBYRSUREA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(O)=C(C=CC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8ClNO4

>  <Major_Isotope_Mass>
229.014185

>  <ALogP>
1.2589

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00234

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
PPINMMULCRBDOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.9927

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 O 2.598 -2.9999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 3.4641 -3.4999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@BRuYNRuADILroJrwrpShpPQUUUMD@@ !Bb@JH_Wx@_c~H@hc|bGu~@OC|_m~H@ha}uwwp_Wx@bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM00235

>  <Molecule Name 2>
BTM00235

>  <InChI>
InChI=1S/C13H15ClO8/c1-20-5-2-3-6(14)7(4-5)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
LLGGNXKYCXGVKA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO8

>  <Major_Isotope_Mass>
334.045545

>  <ALogP>
0.7906

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00235

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KULSVCANYQIOFD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C=C(OC)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7ClO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3

>  <Precursor_InChIKey>
KULSVCANYQIOFD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0134

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O -0.4999 0.366 0.0 0
M  V30 11 O 0.4999 -1.366 0.0 0
M  V30 12 O -0.866 -0.9999 0.0 0
M  V30 13 O 2.598 -2.9999 0.0 0
M  V30 14 C 3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\JPBe]LHc`cHhhdmHjppPPmP@@ !B|Ku~_?A|m{wp__C}mwsp_HlxuCbwo_B}|Gp

>  <Molecule Name>
BTM00236

>  <Molecule Name 2>
BTM00236

>  <InChI>
InChI=1S/C7H7ClO5S/c1-12-5-2-3-6(8)7(4-5)13-14(9,10)11/h2-4H,1H3,(H,9,10,11)

>  <InChiKey>
XGJNPOQILQHKSK-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OS(O)(=O)=O)C=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7ClO5S

>  <Major_Isotope_Mass>
237.970272

>  <ALogP>
2.2

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00236

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KULSVCANYQIOFD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C=C(OC)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7ClO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3

>  <Precursor_InChIKey>
KULSVCANYQIOFD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0134

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 N 6.4951 1.5 0.0 0
M  V30 4 N 5.1961 -0.7499 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 N 3.8971 1.5 0.0 0
M  V30 8 N 5.1961 3.75 0.0 0
M  V30 9 N 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 4.5 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 O 3.8971 6.0 0.0 0
M  V30 13 C 2.598 3.75 0.0 0
M  V30 14 C 1.299 1.5 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.598 6.75 0.0 0
M  V30 17 O 2.598 2.25 0.0 0
M  V30 18 C 1.299 4.5 0.0 0
M  V30 19 C 2.598 8.25 0.0 0
M  V30 20 C 1.299 6.0 0.0 0
M  V30 21 O 0.0 3.75 0.0 0
M  V30 22 O 3.8971 9.0 0.0 0
M  V30 23 O 1.299 9.0 0.0 0
M  V30 24 O 0.0 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasip@DXYpPMAKUo\bbRbrTTRafTUFQrtmUUUUSU@@@ !B_`BH?M_|_`A~@M_|bOsW?Hb}u{u~Oxc|u?q~Oxa}_`BH_Wx?bOrH@m^}bKvHoP

>  <Molecule Name>
BTM00237

>  <Molecule Name 2>
BTM00237

>  <InChI>
InChI=1S/C12H19N5O7/c1-3(2)13-10-15-11(17-12(23)16-10)14-8-6(20)4(18)5(19)7(24-8)9(21)22/h3-8,18-20H,1-2H3,(H,21,22)(H3,13,14,15,16,17,23)

>  <InChiKey>
SRTLPULLGVJLMY-UHFFFAOYSA-N

>  <SMILES>
O=C1N=C(NC(C)C)NC(=N1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N5O7

>  <Major_Isotope_Mass>
345.128448

>  <ALogP>
-2.2319

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00237

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCKLGRUZDXSATG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N=C(NC(C)C)NC(=N1)N

>  <Precursor_InChI>
InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)

>  <Precursor_InChIKey>
GCKLGRUZDXSATG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0963

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 S 9.0932 6.0 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 10.5932 6.0 0.0 0
M  V30 9 O 7.5932 6.0 0.0 0
M  V30 10 N 9.0932 7.5 0.0 0
M  V30 11 C 7.7942 2.25 0.0 0
M  V30 12 N 9.0932 0.0 0.0 0
M  V30 13 S 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 O 5.7452 2.799 0.0 0
M  V30 16 O 4.9952 1.4999 0.0 0
M  V30 17 N 6.4951 0.0 0.0 0 VAL=4
M  V30 18 O 7.7942 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 3.8971 0.0 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 6.4951 -3.0 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 2.598 -2.25 0.0 0
M  V30 27 O 3.8971 -4.5 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 30 O 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 11
M  V30 31 1 14 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`\ML@IM@nAGOHlfemck`H``HLBLbbbTbURdQtRbfTSBe`WTtDBqTluUUME@@@ !Bu?q~@C^}bOpw?E_||wat^Hb}U{wWo]\Bu?ss^KQxu{wWo]_|_`CWo]_|_c?W?Gx@u{wWoXc|u?sW@`

>  <Molecule Name>
BTM00238

>  <Molecule Name 2>
BTM00238

>  <InChI>
InChI=1S/C13H15ClN3O11S2/c14-3-1-4-6(2-5(3)29(15,24)25)30(26,27)17(13(23)16-4)11-9(20)7(18)8(19)10(28-11)12(21)22/h1-2,7-11,17-20H,(H,16,23)(H,21,22)(H2,15,24,25)

>  <InChiKey>
IILZLUPOQYYWQA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(S(=O)(=O)N)C=C2S(=O)(=O)[NH](C(=O)NC2=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClN3O11S2

>  <Major_Isotope_Mass>
487.983653

>  <ALogP>
-1.48

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00238

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CLWJBTNSDQIMNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(S(=O)(=O)N)C=C2S(=O)(=O)NC(=O)NC2=C1

>  <Precursor_InChI>
InChI=1S/C7H6ClN3O5S2/c8-3-1-4-6(2-5(3)17(9,13)14)18(15,16)11-7(12)10-4/h1-2H,(H2,9,13,14)(H2,10,11,12)

>  <Precursor_InChIKey>
CLWJBTNSDQIMNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.9437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 S 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 6.4952 1.5 0.0 0
M  V30 8 O 1.848 -2.049 0.0 0
M  V30 9 O 3.348 -2.049 0.0 0
M  V30 10 N 1.299 0.0 0.0 0 VAL=4
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 N 7.7942 2.25 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 S 7.7942 -0.75 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 O 0.0 -2.25 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 O 7.0442 -2.049 0.0 0
M  V30 19 O 8.5442 -2.049 0.0 0
M  V30 20 N 9.0932 0.0 0.0 0
M  V30 21 O 10.3923 2.25 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 O -1.299 1.5 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -3.8971 0.0 0.0 0
M  V30 28 O 0.0 -5.25 0.0 0
M  V30 29 O -2.598 -5.25 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 11
M  V30 31 1 15 20
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`\ML@IMLnAOHdbfemck`H``HlBLbbbTbQRTTbRcfTSBcfWTtDBqUTluUME@@@ !Bu?q~@C^}bOpw@e\B|wat^Hb}U{wWoXc|u?sW@hb}_`Cs^KQxu{wW_Xc|upJH?Hb}_`A~@Gx?bOrH?@

>  <Molecule Name>
BTM00239

>  <Molecule Name 2>
BTM00239

>  <InChI>
InChI=1S/C13H15ClN3O11S2/c14-3-1-4-6(30(26,27)17-13(23)15-4)2-5(3)29(24,25)16-11-9(20)7(18)8(19)10(28-11)12(21)22/h1-2,7-11,18-20H,16H2,(H,21,22)(H2,15,17,23)

>  <InChiKey>
IIFHPNJQTVYMPA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(S(=O)(=O)[NH2]C2OC(C(O)C(O)C2O)C(O)=O)C=C3S(=O)(=O)NC(=O)NC3=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClN3O11S2

>  <Major_Isotope_Mass>
487.983653

>  <ALogP>
-1.48

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00239

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CLWJBTNSDQIMNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(S(=O)(=O)N)C=C2S(=O)(=O)NC(=O)NC2=C1

>  <Precursor_InChI>
InChI=1S/C7H6ClN3O5S2/c8-3-1-4-6(2-5(3)17(9,13)14)18(15,16)11-7(12)10-4/h1-2H,(H2,9,13,14)(H2,10,11,12)

>  <Precursor_InChIKey>
CLWJBTNSDQIMNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.9437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 Cl 12.1243 -1.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 S 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkps@EN{[uVsVBHQD\BLbfRRRbTTvRTTlijjjYjijX@@ !Bb@I~@Ha}b@JH_Xc|bGvH@ha}b@I~Oxa}uwvH_Wx?bOq~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM00240

>  <Molecule Name 2>
BTM00240

>  <InChI>
InChI=1S/C15H23Cl2N3O6S/c16-11(17)3-1-2-6-27-8-10(14(24)19-7-13(22)23)20-12(21)5-4-9(18)15(25)26/h3,9-10H,1-2,4-8,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
SFXFEGSIACNGBY-UHFFFAOYSA-N

>  <SMILES>
C(CCC=C(Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23Cl2N3O6S

>  <Major_Isotope_Mass>
443.068462

>  <ALogP>
-1.2386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00240

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIBRQEFYLKNRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCCC=C(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C5H7Cl3/c6-4-2-1-3-5(7)8/h3H,1-2,4H2

>  <Precursor_InChIKey>
WIBRQEFYLKNRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.9613

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 1.5 0.0 0
M  V30 20 O -5.1961 -0.7499 0.0 0
M  V30 21 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 11 15
M  V30 22 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HxZJ\eRYYeV^~UNlEjB`jJfb@@ !B_e?HoU\}R@JW?G{_o`CHOU\}UsuH@gy_bOq~wwy@rCuHOU\BR@IH?@

>  <Molecule Name>
BTM00241

>  <Molecule Name 2>
BTM00241

>  <InChI>
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)

>  <InChiKey>
NLOPFVNXNMEEDI-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
1-O-Benzoylhexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O8

>  <Major_Isotope_Mass>
298.068867

>  <ALogP>
-0.3585

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00241

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

>  <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0367

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknL@DA]RYYUfSZ``X@@ !B_g?po[^}|OrwoGy?|Kvwo[^}_g?p?Gy?

>  <Molecule Name>
BTM00242

>  <Molecule Name 2>
BTM00242

>  <InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

>  <InChiKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=CC=C1)NCC(O)=O

>  <Synomyms>
Hippuric acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO3

>  <Major_Isotope_Mass>
179.058243

>  <ALogP>
0.6071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00242

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

>  <Precursor_InChIKey>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0367

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Br 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qAVHqDf{YYmgUjfjjjZ`@@ !B_`BH?M_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00243

>  <Molecule Name 2>
BTM00243

>  <InChI>
InChI=1S/C8H10BrIO8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
NRXSEMMUXZTVHW-UHFFFAOYSA-N

>  <SMILES>
IC(Br)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10BrIO8

>  <Major_Isotope_Mass>
439.860377

>  <ALogP>
-0.012

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00243

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Br)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8282

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpI@AFkQfkYKtXLQ@QdTRbLRbfrRbeeTuTsUSTp@@ !B_c?W_Xa}u?q~Oxc|uwwW@gx?uwwW_Xa}_c?W?Gx?uwvH_]\Bb@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM00244

>  <Molecule Name 2>
BTM00244

>  <InChI>
InChI=1S/C12H18BrN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)

>  <InChiKey>
NDXUGRIPYSAVJQ-UHFFFAOYSA-N

>  <SMILES>
C(Br)(C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18BrN3O8S

>  <Major_Isotope_Mass>
442.999798

>  <ALogP>
-2.0231

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00244

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Br)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8282

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 Br 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYBlSDR[mZijZHh@ !Buwu~O}_|_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00245

>  <Molecule Name 2>
BTM00245

>  <InChI>
InChI=1S/C4H5BrINO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
CAEHGHSFMLNFGW-UHFFFAOYSA-N

>  <SMILES>
IC(Br)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5BrINO3

>  <Major_Isotope_Mass>
320.849753

>  <ALogP>
0.9536

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00245

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Br)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
PMJXOVYMFHLFDD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8282

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 N 3.4641 1.5 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 N 8.6602 2.4999 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 10
M  V30 36 1 13 17
M  V30 37 2 16 18
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elV\IH@BK@gJfamo`XTPICHhheDddhmLUBheELhfIC@oHcghHJJijjZjjihf@@@ !Bu{u~O}_|bKwWo]^}_c~H?M_|u?rHoXb}u{u~@M^}bOsW?Gx?upKWoWx@u{wW?C]}_hCW@hc|m?sW_Wz@?`A~O}_|u?p

>  <Molecule Name>
BTM00246

>  <Molecule Name 2>
BTM00246

>  <InChI>
InChI=1S/C22H26FN3O9/c1-2-25-9-11(21(33)35-22-18(30)16(28)17(29)19(34-22)20(31)32)15(27)10-7-12(23)14(8-13(10)25)26-5-3-24-4-6-26/h7-9,16-19,22,24,28-30H,2-6H2,1H3,(H,31,32)

>  <InChiKey>
RMLYVRIJIHTYFC-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C2=CC(=C(C=C2N(C1)CC)N3CCNCC3)F)=O)C(=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26FN3O9

>  <Major_Isotope_Mass>
495.165308

>  <ALogP>
0.0297

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00246

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C2=CC(=C(C=C2N(C1)CC)N3CCNCC3)F)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
319.1332

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 12.9903 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 C 11.6913 1.4999 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 N 12.9903 2.2499 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 C 7.7942 -0.7499 0.0 0
M  V30 12 C 15.5884 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 N 7.7942 2.25 0.0 0
M  V30 15 O 7.7942 -2.2499 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 N 15.5884 3.7499 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 6.4951 4.5 0.0 0
M  V30 22 O 5.1961 -2.25 0.0 0
M  V30 23 N 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 7 10
M  V30 28 1 13 17
M  V30 29 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwHR@BVBuuYkAHYEEDhddeEibhThrQ`~cAAQUMUSTqH@@ !Bu{u~O}\BbKwWo]^}_c~H?M_|upJHoXb}u{u~@M^}bOsW@gx?upKWoWx@u{wW@m^}_c?W@`

>  <Molecule Name>
BTM00247

>  <Molecule Name 2>
BTM00247

>  <InChI>
InChI=1S/C18H21FN4O4/c1-2-22-10-12(18(27)21-9-16(24)25)17(26)11-7-13(19)15(8-14(11)22)23-5-3-20-4-6-23/h7-8,10,20H,2-6,9H2,1H3,(H,21,27)(H,24,25)

>  <InChiKey>
RWRADQLXSBXDBL-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C2=CC(=C(C=C2N(C1)CC)N3CCNCC3)F)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21FN4O4

>  <Major_Isotope_Mass>
376.154683

>  <ALogP>
0.9953

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00247

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C2=CC(=C(C=C2N(C1)CC)N3CCNCC3)F)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
319.1332

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`qAbIJvrs[NkUMUUTu@@@ !Bu?q~@M_|u{u~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM00248

>  <Molecule Name 2>
BTM00248

>  <InChI>
InChI=1S/C9H13BrO8/c10-2-1-3(11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h4-7,9,12-14H,1-2H2,(H,15,16)

>  <InChiKey>
MQCWJMLUBCYROX-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CBr

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13BrO8

>  <Major_Isotope_Mass>
327.979379

>  <ALogP>
-1.1068

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00248

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)CBr

>  <Precursor_InChI>
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpJ@JJkKQkYKtX@cIDeDeEEMTeEKJjjYfjfi`@@ !BuwvH_]\Bb@KW_Wx@bGwW@m\Bb@JH@gx?_`CW_Wx@u?rH@m]}bGu~@Gx?upI~@M]}

>  <Molecule Name>
BTM00249

>  <Molecule Name 2>
BTM00249

>  <InChI>
InChI=1S/C13H21N3O8S/c14-7(13(23)24)1-2-9(17)16-8(6-25-4-3-10(18)19)12(22)15-5-11(20)21/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
ILLXYSCGSHMUFK-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O8S

>  <Major_Isotope_Mass>
379.104936

>  <ALogP>
-2.8595

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00249

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)CBr

>  <Precursor_InChI>
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHYCDRUmZijX@@ !BuwwW?M]}_c?W?M]}upI~@M]}

>  <Molecule Name>
BTM00250

>  <Molecule Name 2>
BTM00250

>  <InChI>
InChI=1S/C5H8BrNO3/c6-2-1-4(8)7-3-5(9)10/h1-3H2,(H,7,8)(H,9,10)

>  <InChiKey>
MCWBIZAYRGMOQE-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NCC(O)=O)CBr

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H8BrNO3

>  <Major_Isotope_Mass>
208.968755

>  <ALogP>
-0.1412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00250

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)CBr

>  <Precursor_InChI>
InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
DHXNZYCXMFBMHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 N -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnspp@INbAANZldwKMkvmjITTuZuUUU@@@P@@@ !B_g~wo_C}|Gq~_?C}m{wp__A|_g}~_?A}|Gwp?Gy?|KwpoWy?|Ospo_B}|Gp

>  <Molecule Name>
BTM00251

>  <Molecule Name 2>
BTM00251

>  <InChI>
InChI=1S/C14H15N3O6/c18-9-10(19)12(14(21)22)23-13(11(9)20)17-8-5-15-6-3-1-2-4-7(6)16-8/h1-5,9-13,18-20H,(H,16,17)(H,21,22)

>  <InChiKey>
CBGKVONXVUCGTG-UHFFFAOYSA-N

>  <SMILES>
N=1C=2C(N=CC1NC3OC(C(O)C(O)C3O)C(O)=O)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15N3O6

>  <Major_Isotope_Mass>
321.096085

>  <ALogP>
-0.4112

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00251

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOWAEZWWQFSEJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C=2C(N=CC1N)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)

>  <Precursor_InChIKey>
YOWAEZWWQFSEJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0639

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 O 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgpJ@I^Fps`mzoX@cIEDheLdhYldhiXKUSMTlsUSTt@@ !Bo]\@_osWOw{|b@A~o]^}upA~oX`?_c}~@h`?_`JHoX`@_kvH@h`Bb@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM00252

>  <Molecule Name 2>
BTM00252

>  <InChI>
InChI=1S/C16H19N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

>  <InChiKey>
AXIZSDLVOLLWID-UHFFFAOYSA-N

>  <SMILES>
O=C1C(=CC(=O)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19N3O8S

>  <Major_Isotope_Mass>
413.089286

>  <ALogP>
-3.025

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00252

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=CC(=O)C=C1

>  <Precursor_InChI>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

>  <Precursor_InChIKey>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0211

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 O 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgpJ@I^Fps`mzoX@cIEDheLdhYldhiXKUAPTTsUSTp@@ !Bo]\@_osWOw{|b@A~o]^}upA~oX`?_c}~?H`BbC}~oX`@_kvH@h`?_`A~o]^}b@KW@hb}b@A~

>  <Molecule Name>
BTM00253

>  <Molecule Name 2>
BTM00253

>  <InChI>
InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

>  <InChiKey>
PBSYQNUIZQXWAE-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(O)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>
2-(S-Glutathionyl)hydroquinone

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N3O8S

>  <Major_Isotope_Mass>
415.104936

>  <ALogP>
-1.2672

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00253

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=CC(=O)C=C1

>  <Precursor_InChI>
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

>  <Precursor_InChIKey>
AZQWKYJCGOJGHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0211

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.6471 1.299 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 Cl 3.1471 1.299 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 O 5.1961 -2.25 0.0 0
M  V30 7 O 6.4952 0.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 7.7942 -0.75 0.0 0
M  V30 10 O 1.299 1.5 0.0 0
M  V30 11 O 0.0 -0.75 0.0 0
M  V30 12 O 7.7942 -2.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 9.0932 -3.0 0.0 0
M  V30 15 O 9.0932 1.5 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 -4.5 0.0 0
M  V30 18 C 10.3923 -2.25 0.0 0
M  V30 19 O 11.6913 0.0 0.0 0
M  V30 20 O 7.7942 -5.25 0.0 0
M  V30 21 O 10.3923 -5.25 0.0 0
M  V30 22 O 11.6913 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@i@JLdkSdyKTDPbHrJSQYQPjJYQ^cUMSUUTu@@@ !Bl?asnt`BepI~PLb}UsuH@gy_epJ~@L`}R@I~Wxc|_dCHOT`}UpIH@l`B

>  <Molecule Name>
BTM00254

>  <Molecule Name 2>
BTM00254

>  <InChI>
InChI=1S/C10H12Cl2O10/c11-10(12,1-2(13)14)9(20)22-8-5(17)3(15)4(16)6(21-8)7(18)19/h3-6,8,15-17H,1H2,(H,13,14)(H,18,19)

>  <InChiKey>
IGTRUEPWJQFHDO-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)(CC(O)=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12Cl2O10

>  <Major_Isotope_Mass>
361.980752

>  <ALogP>
-1.1596

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00254

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4Cl2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9486

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.4461 -2.049 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 Cl 5.9461 -2.049 0.0 0
M  V30 4 C 6.4952 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 O 7.7942 -0.75 0.0 0
M  V30 7 O 6.4952 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 2.598 -2.25 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -1.299 -4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.75 0.0 0
M  V30 22 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@i@JLEKSdyKTDPbHrJSQFYQJJYQ^cUMMUUTu@@@ !B}Kmt~E\}rKu~Wy_|R@I~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM00255

>  <Molecule Name 2>
BTM00255

>  <InChI>
InChI=1S/C10H12Cl2O10/c11-10(12,9(19)20)1-2(13)21-8-5(16)3(14)4(15)6(22-8)7(17)18/h3-6,8,14-16H,1H2,(H,17,18)(H,19,20)

>  <InChiKey>
PCVINDOXHCFYDM-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)(CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12Cl2O10

>  <Major_Isotope_Mass>
361.980752

>  <ALogP>
-1.1596

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00255

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4Cl2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9486

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.2452 1.299 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 Cl 5.7452 1.299 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 O 5.1961 -2.25 0.0 0
M  V30 7 N 3.8971 0.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 O 9.0932 1.5 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJPFjUNpbDbLbdtVTQeTuML@@ !B|wcs^}_|bOq~@M]}bGwW@gx?b@KW_Wx?u?p

>  <Molecule Name>
BTM00256

>  <Molecule Name 2>
BTM00256

>  <InChI>
InChI=1S/C6H7Cl2NO5/c7-6(8,1-3(10)11)5(14)9-2-4(12)13/h1-2H2,(H,9,14)(H,10,11)(H,12,13)

>  <InChiKey>
HFHOYRLULSMTAQ-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)(CC(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7Cl2NO5

>  <Major_Isotope_Mass>
242.970128

>  <ALogP>
-0.194

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00256

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4Cl2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9486

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.0442 -2.049 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 Cl 8.5442 -2.049 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 6.4952 0.0 0.0 0
M  V30 6 O 10.3923 -0.75 0.0 0
M  V30 7 O 9.0932 1.5 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 O 5.1961 -2.25 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJPIiaNpbDbLbdtQfReTtuL@@ !BmGnt^Ha}uwu~Oxc|u?q~@M]}upKW_Wx?u?p

>  <Molecule Name>
BTM00257

>  <Molecule Name 2>
BTM00257

>  <InChI>
InChI=1S/C6H7Cl2NO5/c7-6(8,5(13)14)1-3(10)9-2-4(11)12/h1-2H2,(H,9,10)(H,11,12)(H,13,14)

>  <InChiKey>
PKVYJVUGTNCNAF-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)(CC(=O)NCC(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7Cl2NO5

>  <Major_Isotope_Mass>
242.970128

>  <ALogP>
-0.194

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00257

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4Cl2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
UEVIZXHPBOZANV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.9486

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0 CFG=2
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 2.598 2.9999 0.0 0
M  V30 25 C 0.866 4.0 0.0 0
M  V30 26 C 2.598 3.9999 0.0 0
M  V30 27 C 1.732 4.5 0.0 0
M  V30 28 O 1.732 5.4999 0.0 0
M  V30 29 C 0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 16 17
M  V30 17 1 16 18 CFG=1
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 30 1 22 23
M  V30 31 2 26 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@HIrVkNwdTtRbfRtLTrTrVPeU[M[UUUTu@@@UACr@@ !BUpJWoWy@R@JW@gx@e{w~`Dc|epIW@db}_dA~Wtc|RKu~PDc|_e}HoTb}_e}H?Db}RKuH?Db}ROp

>  <Molecule Name>
BTM00258

>  <Molecule Name 2>
BTM00258

>  <InChI>
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14?,15?,16?,17?,20?/m0/s1

>  <InChiKey>
XRHIELLXTVJOKM-GRVTVDAHSA-N

>  <SMILES>
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>
1-O-[2-(6-Methoxynaphthalen-2-yl)propanoyl]hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22O9

>  <Major_Isotope_Mass>
406.126382

>  <ALogP>
0.819

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00258

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMWTZPSULFXXJA-VIFPVBQESA-N

>  <Precursor_SMILE>
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

>  <Precursor_InChIKey>
CMWTZPSULFXXJA-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
230.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 16 C 6.0621 -2.9999 0.0 0
M  V30 17 C 7.7942 -1.9999 0.0 0
M  V30 18 C 6.9282 -3.4999 0.0 0
M  V30 19 C 7.7942 -2.9999 0.0 0
M  V30 20 O 8.6602 -3.4999 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7 CFG=1
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 14 15
M  V30 22 2 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`P@D@UkNQQJISQHsIYV]EKUTC@@EACB@@ !B_`CW?Hc|u{vH_Wx@u?rH?Gx?_`CWoXa}bGu~Ox`BbGvH_Xc|bGvH?@

>  <Molecule Name>
BTM00259

>  <Molecule Name 2>
BTM00259

>  <InChI>
InChI=1S/C16H17NO4/c1-10(16(20)17-9-15(18)19)11-3-4-13-8-14(21-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)/t10-/m0/s1

>  <InChiKey>
WHXDZYJGZCXWCX-JTQLQIEISA-N

>  <SMILES>
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO4

>  <Major_Isotope_Mass>
287.115758

>  <ALogP>
1.7846

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00259

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMWTZPSULFXXJA-VIFPVBQESA-N

>  <Precursor_SMILE>
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

>  <Precursor_InChIKey>
CMWTZPSULFXXJA-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
230.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 1.732 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 0.0 -1.4999 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.866 -2.9999 0.0 0
M  V30 19 C 2.598 -2.9999 0.0 0
M  V30 20 C -0.866 -2.0 0.0 0
M  V30 21 O -0.866 0.9999 0.0 0
M  V30 22 C -1.732 -0.5 0.0 0
M  V30 23 C 1.732 -3.4999 0.0 0
M  V30 24 C -0.866 -3.0 0.0 0
M  V30 25 C -1.732 -1.5 0.0 0
M  V30 26 O -2.598 0.0 0.0 0
M  V30 27 N 1.732 -4.5 0.0 0 CHG=1
M  V30 28 O 0.0 -3.5 0.0 0
M  V30 29 O -1.732 -3.5 0.0 0
M  V30 30 O -2.598 -2.0 0.0 0
M  V30 31 O 0.866 -5.0 0.0 0
M  V30 32 O 2.598 -4.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 19 23
M  V30 33 1 22 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XTMDDJEbIMOBimckgo`HaBHVg{df{Ye[eV^ugdfjajfjj`hJbjZXdFIp`@ !Bu?sWoWx@b@KW?Gx@u?rH?Gx@u{vH_]_|_c?W?K^}_hCWo]^}upJH?K_|u?sW_Wz@_`CWoWx?u?sW@m_|_c|

>  <Molecule Name>
BTM00260

>  <Molecule Name 2>
BTM00260

>  <InChI>
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(5-22)12(6-1-3-7(4-2-6)21(29)30)31-17-11(25)9(23)10(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)/t8-,9?,10?,11?,12-,13?,17?/m1/s1

>  <InChiKey>
DCHLHOYWKBFSDE-PRUAKXAHSA-N

>  <SMILES>
O([C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>
(1R,2R)-2-(2,2-Dichloroacetamido)-3-hydroxy-1-(4-nitrophenyl)propyl beta-D-glucopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20Cl2N2O11

>  <Major_Isotope_Mass>
498.044415

>  <ALogP>
0.0989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00260

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

>  <Precursor_InChIKey>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
322.0123

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 1.0 0.0 0 CFG=2
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 3.4641 1.4999 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 0.0 2.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -0.866 3.0 0.0 0 CHG=1
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -0.866 4.0 0.0 0
M  V30 29 O -1.732 2.5 0.0 0 CHG=-1
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 17 20
M  V30 33 1 23 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XTMDDJNbIMHjemckgo`HaBHzd{df{YgeV]emfPlfijfjjBBbjjYhdFIp`@ !BbGvH?Gx?u{vH_Wx?u{vH_]_|_c}~O}^}bGvH_Wx?_c?p@g{_bGvHo]]}|Gu~Oxc|_m}~Oxa}u{u~@Hb}bKt

>  <Molecule Name>
BTM00261

>  <Molecule Name 2>
BTM00261

>  <InChI>
InChI=1S/C17H20Cl2N2O11/c18-14(19)15(26)20-8(9(22)6-1-3-7(4-2-6)21(29)30)5-31-17-12(25)10(23)11(24)13(32-17)16(27)28/h1-4,8-14,17,22-25H,5H2,(H,20,26)(H,27,28)/t8-,9-,10?,11?,12?,13?,17?/m1/s1

>  <InChiKey>
UARPTSDFEIFMJP-GHMBXXCQSA-N

>  <SMILES>
O[C@@H]([C@@H](COC1OC(C(O)=O)C(C(C1O)O)O)NC(=O)C(Cl)Cl)C2=CC=C(C=C2)[N+]([O-])=O

>  <Synomyms>
2-[(2,2-Dichloro-1-hydroxyethylidene)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20Cl2N2O11

>  <Major_Isotope_Mass>
498.044415

>  <ALogP>
0.0989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00261

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

>  <Precursor_InChIKey>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
322.0123

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 1.0 0.0 0 CFG=2
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 3.4641 1.4999 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 S 0.0 -0.5 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O -0.4999 0.366 0.0 0
M  V30 19 O 0.4999 -1.366 0.0 0
M  V30 20 O -0.866 -0.9999 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 N -0.866 3.0 0.0 0 CHG=1
M  V30 23 O -0.866 4.0 0.0 0
M  V30 24 O -1.732 2.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 17 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facPKBJUIKTTy[tDPbH\DUgoYEMLhhmDdiDu@ejZjhHEbXPr\P@ !BupKW_Wx@bOsW@gx@u?rH?Gx@uwvHoWx?upJH?M]}uwws^KQxbKwW@m]}_c?W@`

>  <Molecule Name>
BTM00262

>  <Molecule Name 2>
BTM00262

>  <InChI>
InChI=1S/C11H12Cl2N2O8S/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H,20,21,22)/t8-,9-/m1/s1

>  <InChiKey>
KHDZJDMFHQNFSK-RKDXNWHRSA-N

>  <SMILES>
O[C@@H]([C@@H](COS(O)(=O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12Cl2N2O8S

>  <Major_Isotope_Mass>
401.969142

>  <ALogP>
1.6948

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00262

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

>  <Precursor_InChIKey>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
322.0123

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 1.732 1.5 0.0 0
M  V30 13 S 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O -0.4999 0.366 0.0 0
M  V30 17 O 0.4999 -1.366 0.0 0
M  V30 18 O -0.866 -0.9999 0.0 0
M  V30 19 C 0.866 -2.9999 0.0 0
M  V30 20 C 2.598 -2.9999 0.0 0
M  V30 21 C 1.732 -3.4999 0.0 0
M  V30 22 N 1.732 -4.5 0.0 0 CHG=1
M  V30 23 O 0.866 -5.0 0.0 0
M  V30 24 O 2.598 -4.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facPKBJUIKW`q[tDPbHLDUgoYEMLhhdiiDkeLejZjjAXBXPr\P@ !BupI~@M]}_c?W@m]}upI~Owx@uwvHoXc|_c?W@d@Vrb}~@M]}uwwW@m]}_c?W@`

>  <Molecule Name>
BTM00263

>  <Molecule Name 2>
BTM00263

>  <InChI>
InChI=1S/C11H12Cl2N2O8S/c12-10(13)11(17)14-8(5-16)9(23-24(20,21)22)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H,20,21,22)/t8-,9-/m1/s1

>  <InChiKey>
VCHDTUDUUILLDL-RKDXNWHRSA-N

>  <SMILES>
O([C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12Cl2N2O8S

>  <Major_Isotope_Mass>
401.969142

>  <ALogP>
1.6948

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00263

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

>  <Precursor_InChIKey>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
322.0123

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0 CFG=1
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0 CFG=2
M  V30 13 C 11.2583 0.9999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -1.5 0.0 0
M  V30 19 O 10.3923 1.4999 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 11.2583 -1.9999 0.0 0
M  V30 24 C 12.9903 -2.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.7942 3.0 0.0 0
M  V30 27 C 11.2583 -2.9999 0.0 0
M  V30 28 C 12.9903 -3.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 C 12.1243 -3.5 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 N 12.1243 -4.4999 0.0 0 CHG=1
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 38 O 11.2583 -4.9999 0.0 0
M  V30 39 O 12.9903 -5.0 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=3
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 32 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 28 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^ZMDDFIO@TZG@dlkglRZVPHa@HQeglbbTVTTRbbTvaRRTVatTv~jfjjfjZB`fJfXPDfb@@ !B_c~Ho]]}bOq~O}_|bKwW_Xc|_c?W@gx?_`CW_Xb}_`CW_]]}upJH?Hc|_c?W@gx@bKwW_]]}bOq~Oxc|upJHoWx@uwwW?Hc|_c?W?@

>  <Molecule Name>
BTM00264

>  <Molecule Name 2>
BTM00264

>  <InChI>
InChI=1S/C21H28ClN5O11S/c22-18(20(34)26-13(8-28)17(32)10-1-3-11(4-2-10)27(37)38)39-9-14(19(33)24-7-16(30)31)25-15(29)6-5-12(23)21(35)36/h1-4,12-14,17-18,28,32H,5-9,23H2,(H,24,33)(H,25,29)(H,26,34)(H,30,31)(H,35,36)/t12?,13-,14?,17-,18?/m1/s1

>  <InChiKey>
ZLEMHCBCEYUICL-RVXBJCKXSA-N

>  <SMILES>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H28ClN5O11S

>  <Major_Isotope_Mass>
593.119455

>  <ALogP>
-1.4562

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00264

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

>  <Precursor_InChIKey>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
322.0123

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 -7.5 0.0 0
M  V30 2 C 7.7942 -6.75 0.0 0
M  V30 3 O 6.4951 -7.5 0.0 0
M  V30 4 C 7.7942 -5.25 0.0 0
M  V30 5 O 6.4951 -4.5 0.0 0
M  V30 6 C 9.0932 -4.5 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 C 10.3923 2.25 0.0 0
M  V30 27 C 10.3923 3.75 0.0 0
M  V30 28 C 11.6913 4.5 0.0 0
M  V30 29 C 11.6913 6.0 0.0 0
M  V30 30 O 10.3923 6.75 0.0 0
M  V30 31 N 12.9903 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`TI@@Hg`DBNIMK@klbfbTTrVfRRbbQrTDTfVZjjjjj`hBf`@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwvH@m_|_`A~@H`Bu?r~@KA}_`CWoS@Br@Hh_P`BO`AW_@`B

>  <Molecule Name>
BTM00265

>  <Molecule Name 2>
BTM00265

>  <InChI>
InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)

>  <InChiKey>
TUFRIQODZMVHRP-UHFFFAOYSA-N

>  <SMILES>
C1=C(CC(N)=O)C=CC(OCC(OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30N2O9

>  <Major_Isotope_Mass>
442.195131

>  <ALogP>
-1.4175

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00265

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

>  <Precursor_InChIKey>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.163

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.0836 1.4999 0.0 0
M  V30 2 C 20.7846 2.2499 0.0 0
M  V30 3 O 20.7846 3.7499 0.0 0
M  V30 4 C 19.4855 1.4999 0.0 0
M  V30 5 O 18.1865 2.2499 0.0 0
M  V30 6 C 19.4855 0.0 0.0 0
M  V30 7 C 16.8874 1.4999 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 N 15.5884 2.2499 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 O 18.1865 -2.25 0.0 0
M  V30 13 C 14.2894 1.4999 0.0 0
M  V30 14 O 15.5884 -0.75 0.0 0
M  V30 15 O 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 2.2499 0.0 0
M  V30 17 C 11.6913 1.4999 0.0 0
M  V30 18 C 10.3923 2.2499 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 O 5.1961 -2.25 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 N 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 1.299 1.5 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`TI@@IM`DBNMKGFilbfbTTrVaTRVRTrTDTJjZjjjf`@jjj`@@ !Bb@JHoWx@u?rH@gx@bKu~@M\Bb@JH@m^}_`A~O}\Bu{v~W}_|mpMWw]_|MsuW_C\}@S}W_C\}UwpwOSx@

>  <Molecule Name>
BTM00266

>  <Molecule Name 2>
BTM00266

>  <InChI>
InChI=1S/C20H30N2O9/c1-10(2)21-8-12(23)9-30-13-5-3-11(4-6-13)7-14(24)22-19-17(27)15(25)16(26)18(31-19)20(28)29/h3-6,10,12,15-19,21,23,25-27H,7-9H2,1-2H3,(H,22,24)(H,28,29)

>  <InChiKey>
MFXLHDCWUCCAFW-UHFFFAOYSA-N

>  <SMILES>
C1=C(CC(NC2C(C(O)C(C(O2)C(O)=O)O)O)=O)C=CC(OCC(O)CNC(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30N2O9

>  <Major_Isotope_Mass>
442.195131

>  <ALogP>
-1.7237

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00266

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

>  <Precursor_InChIKey>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.163

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 1.732 2.4999 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 0.9999 0.0 0
M  V30 20 C 8.6602 1.4999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 O 9.5262 0.0 0.0 0
M  V30 23 N 10.3923 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Pr@IM`cAAU@DYIH]DdeEDcdiEJuUUAPELPiP@ !B{tgetBbB?a~~HBbBypJhoQ_]JHKg@b`}O`@Ww[x`RGrhPoy`J@Hhw[x_J@H

>  <Molecule Name>
BTM00267

>  <Molecule Name 2>
BTM00267

>  <InChI>
InChI=1S/C14H22N2O6S/c1-10(2)16-8-13(22-23(18,19)20)9-21-12-5-3-11(4-6-12)7-14(15)17/h3-6,10,13,16H,7-9H2,1-2H3,(H2,15,17)(H,18,19,20)

>  <InChiKey>
JHXBMXHYQZMLOD-UHFFFAOYSA-N

>  <SMILES>
C1=C(CC(N)=O)C=CC(OCC(OS(O)(=O)=O)CNC(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22N2O6S

>  <Major_Isotope_Mass>
346.119857

>  <ALogP>
0.1784

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00267

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CC(N)=O)C=CC(OCC(O)CNC(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

>  <Precursor_InChIKey>
METKIMKYRPQLGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.163

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyas@FTEkpXiAbHbLQFQRFYQJJYQF]UMUUTu@@@ !B_`A_JYTPbOrHoWx@bOrH_Wx@b@KW?Hc|bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM00268

>  <Molecule Name 2>
BTM00268

>  <InChI>
InChI=1S/C8H10BrCl2NO7/c9-8(10,11)7(18)12-5-3(15)1(13)2(14)4(19-5)6(16)17/h1-5,13-15H,(H,12,18)(H,16,17)

>  <InChiKey>
QHKHYDLBLVCIBU-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC1C(C(O)C(C(O1)C(O)=O)O)O)C(Br)(Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10BrCl2NO7

>  <Major_Isotope_Mass>
380.901769

>  <ALogP>
-0.6937

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00268

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYGNVSUVJJULOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(N)C(Br)(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2H2BrCl2NO/c3-2(4,5)1(6)7/h(H2,6,7)

>  <Precursor_InChIKey>
BYGNVSUVJJULOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.8696

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 O 2.598 2.9999 0.0 0
M  V30 8 C 0.866 3.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 I -0.866 1.0 0.0 0
M  V30 11 C 0.0 2.5 0.0 0
M  V30 12 I 0.866 3.9999 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O -0.866 3.0 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAK@BLLxIZmzBleVZkDfYemo[mgbhy`bJJjjih`@@ !BUsu~Wu\BrKuWOWy@UsuH@gy_UpJW?Kx@rCuWOTc|_e~H?Gy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM00269

>  <Molecule Name 2>
BTM00269

>  <InChI>
InChI=1S/C12H11I3O9/c13-1-4(16)2(14)9(3(15)5(1)17)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h6-8,10,12,16-20H,(H,21,22)

>  <InChiKey>
HIJMTLXTZXHRLE-UHFFFAOYSA-N

>  <SMILES>
IC1=C(O)C(I)=C(O)C(I)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11I3O9

>  <Major_Isotope_Mass>
679.753726

>  <ALogP>
1.5972

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00269

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YUQIVUXABFZTSY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=C(O)C(I)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3I3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H

>  <Precursor_InChIKey>
YUQIVUXABFZTSY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
503.7216

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 O 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 I 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 O 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqK@GIvQfhyfn{pU`jqPQdTTTtvVTRbfrRbegIPQDUUSMUMS@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@I~@Hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM00270

>  <Molecule Name 2>
BTM00270

>  <InChI>
InChI=1S/C16H19I2N3O9S/c17-9-11(25)10(18)13(27)14(12(9)26)31-4-6(15(28)20-3-8(23)24)21-7(22)2-1-5(19)16(29)30/h5-6,25-27H,1-4,19H2,(H,20,28)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
MQHQGWMMJJXMHA-UHFFFAOYSA-N

>  <SMILES>
IC1=C(O)C(I)=C(O)C(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19I2N3O9S

>  <Major_Isotope_Mass>
682.893146

>  <ALogP>
-0.1234

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00270

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YUQIVUXABFZTSY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=C(O)C(I)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3I3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H

>  <Precursor_InChIKey>
YUQIVUXABFZTSY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
503.7216

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 Cl 4.3301 -1.9999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 O 0.0 -3.5 0.0 0
M  V30 14 C 1.732 -3.5 0.0 0
M  V30 15 C 0.0 -4.5 0.0 0
M  V30 16 O 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -4.5 0.0 0
M  V30 18 C -0.866 -5.0 0.0 0
M  V30 19 C 0.866 -5.0 0.0 0
M  V30 20 O 2.598 -4.9999 0.0 0
M  V30 21 O -1.732 -4.5 0.0 0
M  V30 22 O -0.866 -6.0 0.0 0
M  V30 23 O 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@NRM{IZmADJbLbbbTRUbTTrbXHJXBHZjjih`@@ !Bu?q~@M^}u?rH?M_|_`CWoXa}u{wW?K^}_hCW?Hc|m?sWoWz@_`A~O}_|u?p

>  <Molecule Name>
BTM00271

>  <Molecule Name 2>
BTM00271

>  <InChI>
InChI=1S/C13H12Cl2O8/c14-4-1-6(15)5(3-16)7(2-4)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,17-19H,(H,20,21)

>  <InChiKey>
YBQCQUIFOSCAQQ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(Cl)C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O8

>  <Major_Isotope_Mass>
365.990923

>  <ALogP>
1.2308

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00271

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFYKHXQQNRESHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=C(O)C=C(Cl)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-3,11H

>  <Precursor_InChIKey>
XFYKHXQQNRESHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 Cl 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 O 5.1961 2.5 0.0 0
M  V30 12 C 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 4.3301 4.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvjt\sW]xHb`QrHrJIQQKKJYQSYIQRq`ijjjfifjfid@@ !Bu{wW?Gx?u{vHo]^}u?q~Ox`B_c?WoXb}u?rH@gx?bKwWoXb}_c~H?Gx?bKvHoXc|bOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM00272

>  <Molecule Name 2>
BTM00272

>  <InChI>
InChI=1S/C17H21Cl2N3O8S/c18-8-3-9(19)15(14(27)7(8)5-23)31-6-11(16(28)21-4-13(25)26)22-12(24)2-1-10(20)17(29)30/h3,5,8,10-11,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
CBIRUDKQKVGJNP-UHFFFAOYSA-N

>  <SMILES>
ClC1C(=C(O)C(C(Cl)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Cl2N3O8S

>  <Major_Isotope_Mass>
497.042641

>  <ALogP>
-1.6694

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00272

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFYKHXQQNRESHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=C(O)C=C(Cl)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-3,11H

>  <Precursor_InChIKey>
XFYKHXQQNRESHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 Cl 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`bAQBhcHhhdheJhieDrWhpPTUUUMD@@ !BbGvH@gx?_`BH_Xb}u?rH@gx?_c~woWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00273

>  <Molecule Name 2>
BTM00273

>  <InChI>
InChI=1S/C12H11Cl3O7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
JCKKGRPUHABTAD-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1Cl)Cl)Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
2,4,6-Trichlorophenol glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O7

>  <Major_Isotope_Mass>
371.957036

>  <ALogP>
1.881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00273

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 Cl 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\DQpHeDYEEEhdUDhildhiXpTDDUULuTuL@@@ !Bb@JHoWx@_c~H?Hc|bKu~@Gx@b@JHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00274

>  <Molecule Name 2>
BTM00274

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-3-8(18)14(25)11(4-7)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
QIUUBNOKWXOCAO-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.2016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00274

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\DPpHEDZbLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_`CW@h`Buwu~@Ha}_`CW?H`Bb@JH?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM00275

>  <Molecule Name 2>
BTM00275

>  <InChI>
InChI=1S/C16H20Cl3N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
MSLNDJFLXSGTLJ-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(C(=CC1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O7S

>  <Major_Isotope_Mass>
503.008754

>  <ALogP>
-0.9127

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00275

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
LINPIYWFGCPVIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 6.0621 -2.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 4.3301 -3.0 0.0 0
M  V30 13 O 6.9282 -1.5 0.0 0
M  V30 14 C 6.0621 -3.0 0.0 0
M  V30 15 N 0.0 -0.5 0.0 0
M  V30 16 C 5.1961 -3.5 0.0 0
M  V30 17 C 3.4641 -3.5 0.0 0
M  V30 18 C 6.9282 -3.5 0.0 0
M  V30 19 C 2.4641 -3.4999 0.0 0
M  V30 20 C 2.9641 -4.366 0.0 0
M  V30 21 O 7.7942 -3.0 0.0 0
M  V30 22 O 6.9282 -4.5 0.0 0
M  V30 23 C 7.7942 -5.0 0.0 0
M  V30 24 O 7.7942 -6.0 0.0 0
M  V30 25 C 8.6602 -4.5 0.0 0
M  V30 26 C 8.6602 -6.5 0.0 0
M  V30 27 O 8.6602 -3.5 0.0 0
M  V30 28 C 9.5262 -5.0 0.0 0
M  V30 29 C 8.6602 -7.5 0.0 0
M  V30 30 C 9.5262 -6.0 0.0 0
M  V30 31 O 10.3923 -4.5 0.0 0
M  V30 32 O 7.7942 -8.0 0.0 0
M  V30 33 O 9.5262 -8.0 0.0 0
M  V30 34 O 10.3923 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 9
M  V30 35 2 14 16
M  V30 36 1 19 20
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZ\IH@BMGCBjnego`XPICHhhdddheLXiUDhieDpIYxeem]AAESUUMUUTtM@@@ !Buwu~O}_|bGwW_]]}bOsW?M_|bGwW_Wx@uwvH?M_|_c?W?GwW?M]~@M^}u?rw_Wz@upJH?K_|uwu~`Ox@_c?W@m\B

>  <Molecule Name>
BTM00276

>  <Molecule Name 2>
BTM00276

>  <InChI>
InChI=1S/C21H24FN3O9/c22-11-5-9-13(6-12(11)24-4-3-23)25(8-1-2-8)7-10(14(9)26)20(32)34-21-17(29)15(27)16(28)18(33-21)19(30)31/h5-8,15-18,21,24,27-29H,1-4,23H2,(H,30,31)

>  <InChiKey>
FKHXHCDNHLDTFB-UHFFFAOYSA-N

>  <SMILES>
FC1=C(NCCN)C=C2N(C3CC3)C=C(C(=O)C2=C1)C(OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24FN3O9

>  <Major_Isotope_Mass>
481.149658

>  <ALogP>
-1.1711

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00276

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYLULTURYPAERI-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC1=C(NCCN)C=C2N(C3CC3)C=C(C(=O)C2=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

>  <Precursor_InChIKey>
ZYLULTURYPAERI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
305.1175

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 N 9.5262 3.9999 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 5.6961 3.366 0.0 0
M  V30 20 C 4.6961 3.366 0.0 0
M  V30 21 O 3.4641 -1.5 0.0 0
M  V30 22 N 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 7 9
M  V30 27 2 14 16
M  V30 28 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegHR@BZ]TqQsAHYEEDddeDicEJeFBmyNXHHjZjijXX@@ !Buwu~O}\BbGwW_]]}b@KW@m_|bGwW_Wx@uwvH?M_|_c?W?GwW?M]~@M^}u?sWoWx?u?p

>  <Molecule Name>
BTM00277

>  <Molecule Name 2>
BTM00277

>  <InChI>
InChI=1S/C17H19FN4O4/c18-12-5-10-14(6-13(12)20-4-3-19)22(9-1-2-9)8-11(16(10)25)17(26)21-7-15(23)24/h5-6,8-9,20H,1-4,7,19H2,(H,21,26)(H,23,24)

>  <InChiKey>
QVQHKVAZALPBRI-UHFFFAOYSA-N

>  <SMILES>
FC1=C(NCCN)C=C2N(C3CC3)C=C(C(=O)C2=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H19FN4O4

>  <Major_Isotope_Mass>
362.139033

>  <ALogP>
-0.2055

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00277

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYLULTURYPAERI-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC1=C(NCCN)C=C2N(C3CC3)C=C(C(=O)C2=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C15H16FN3O3/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22/h5-8,18H,1-4,17H2,(H,21,22)

>  <Precursor_InChIKey>
ZYLULTURYPAERI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
305.1175

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 Cl 6.9282 -1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 N 4.3301 0.0 0.0 0
M  V30 12 N 8.6602 1.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 14 C 9.5262 1.0 0.0 0
M  V30 15 C 8.6602 2.5 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 10.3923 1.4999 0.0 0
M  V30 19 O 2.598 -1.9999 0.0 0
M  V30 20 O 4.3301 -2.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 N 11.2583 0.9999 0.0 0
M  V30 23 C 10.3923 2.4999 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 12.1243 1.4999 0.0 0
M  V30 26 N 11.2583 2.9999 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 29 C 12.1243 2.4999 0.0 0
M  V30 30 C 12.9903 1.0 0.0 0
M  V30 31 N 12.9903 2.9999 0.0 0
M  V30 32 N 13.8564 1.4999 0.0 0
M  V30 33 N 12.9903 0.0 0.0 0
M  V30 34 C 13.8564 2.4999 0.0 0
M  V30 35 N 14.7224 2.9999 0.0 0
M  V30 36 C 14.7224 3.9999 0.0 0
M  V30 37 O 15.5884 4.4999 0.0 0
M  V30 38 C 13.8564 4.4999 0.0 0
M  V30 39 C 15.5884 5.4999 0.0 0
M  V30 40 O 12.9903 3.9999 0.0 0
M  V30 41 C 13.8564 5.5 0.0 0
M  V30 42 C 16.4544 5.9999 0.0 0
M  V30 43 C 14.7224 6.0 0.0 0
M  V30 44 O 12.9903 6.0 0.0 0
M  V30 45 O 17.3205 5.5 0.0 0
M  V30 46 O 16.4544 6.9999 0.0 0
M  V30 47 O 14.7224 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 13 11 CFG=3
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 7 9
M  V30 48 1 26 29
M  V30 49 2 32 34
M  V30 50 1 41 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoTqMD@EMJigo`TYDlemb^]S[WPHcbHrJJIQQUQQZIPiJJUQEJIQSJI`RX{zDUV@bFjjf``X@bjjjZ@hCD@@ !BupKWoWx@upI~O}_|uwu~@M^}bKu~@Gx?u?rH?M^}bKwWo]_|_c}~O}\B_c~Ho]^}u{vH?Gx?_c?W?M^}u{u~@M\Bu{wW?Gx@u{wW?Gx?u?q~@M^}u{vH?M_|u?p

>  <Molecule Name>
BTM00278

>  <Molecule Name 2>
BTM00278

>  <InChI>
InChI=1S/C26H28Cl2N8O11/c1-36(9-4-10(27)14(11(28)5-9)22(42)32-12(24(43)44)2-3-13(37)38)7-8-6-30-21-15(31-8)20(29)33-26(34-21)35-23-18(41)16(39)17(40)19(47-23)25(45)46/h4-6,12,16-19,23,39-41H,2-3,7H2,1H3,(H,32,42)(H,37,38)(H,43,44)(H,45,46)(H3,29,30,33,34,35)/t12-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
NEDXFRHXJMMOGB-ZSTMVGQESA-N

>  <SMILES>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(Cl)=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)NC4OC(C(O)C(O)C4O)C(O)=O)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H28Cl2N8O11

>  <Major_Isotope_Mass>
698.125459

>  <ALogP>
0.3006

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00278

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTRBJWCGFNGLNY-LBPRGKRZSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(Cl)=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)=C1

>  <Precursor_InChI>
InChI=1S/C20H20Cl2N8O5/c1-30(7-8-6-25-17-15(26-8)16(23)28-20(24)29-17)9-4-10(21)14(11(22)5-9)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

>  <Precursor_InChIKey>
WTRBJWCGFNGLNY-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
522.0933

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 Cl 6.9282 -1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 N 4.3301 0.0 0.0 0
M  V30 12 N 8.6602 1.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 14 C 9.5262 1.0 0.0 0
M  V30 15 C 8.6602 2.5 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 10.3923 1.4999 0.0 0
M  V30 19 O 2.598 -1.9999 0.0 0
M  V30 20 O 4.3301 -2.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 N 11.2583 0.9999 0.0 0
M  V30 23 C 10.3923 2.4999 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 12.1243 1.4999 0.0 0
M  V30 26 N 11.2583 2.9999 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 29 C 12.1243 2.4999 0.0 0
M  V30 30 C 12.9903 1.0 0.0 0
M  V30 31 N 12.9903 2.9999 0.0 0
M  V30 32 N 13.8564 1.4999 0.0 0
M  V30 33 N 12.9903 0.0 0.0 0
M  V30 34 C 13.8564 2.4999 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 N 14.7224 2.9999 0.0 0
M  V30 37 O 13.8564 -1.5 0.0 0
M  V30 38 C 14.7224 0.0 0.0 0
M  V30 39 C 14.7224 -2.0 0.0 0
M  V30 40 O 14.7224 0.9999 0.0 0
M  V30 41 C 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 -3.0 0.0 0
M  V30 43 C 15.5884 -1.5 0.0 0
M  V30 44 O 16.4544 0.0 0.0 0
M  V30 45 O 13.8564 -3.5 0.0 0
M  V30 46 O 15.5884 -3.5 0.0 0
M  V30 47 O 16.4544 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 13 11 CFG=3
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 7 9
M  V30 48 1 26 29
M  V30 49 2 32 34
M  V30 50 1 41 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoTqMD@EMJigo`\YDlemb^]S[WPHcbHrJJIQQUQQZIPiJJUQYJYQSJI`RX{zDUV@bFjjf``X@bjjjZ@hCD@@ !BupKWoWx@upI~O}_|uwu~@M^}bKu~@Gx?u?rH?M^}bKwWo]_|_c}~O}\B_c~Ho]^}u{vH?Gx?_c?W?M^}u{u~@M\Bu?sWoWx@u{wW?Gx?u?q~@M^}u{vH@m\Bu?p

>  <Molecule Name>
BTM00279

>  <Molecule Name 2>
BTM00279

>  <InChI>
InChI=1S/C26H28Cl2N8O11/c1-36(9-4-10(27)14(11(28)5-9)22(42)32-12(24(43)44)2-3-13(37)38)7-8-6-30-20-15(31-8)21(35-26(29)34-20)33-23-18(41)16(39)17(40)19(47-23)25(45)46/h4-6,12,16-19,23,39-41H,2-3,7H2,1H3,(H,32,42)(H,37,38)(H,43,44)(H,45,46)(H3,29,30,33,34,35)/t12-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
ZFTIKEOWVJIITQ-ZSTMVGQESA-N

>  <SMILES>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(Cl)=CC(N(CC=2N=C3C(=NC2)N=C(N=C3NC4OC(C(O)C(O)C4O)C(O)=O)N)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H28Cl2N8O11

>  <Major_Isotope_Mass>
698.125459

>  <ALogP>
0.3006

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00279

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTRBJWCGFNGLNY-LBPRGKRZSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(Cl)=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)=C1

>  <Precursor_InChI>
InChI=1S/C20H20Cl2N8O5/c1-30(7-8-6-25-17-15(26-8)16(23)28-20(24)29-17)9-4-10(21)14(11(22)5-9)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

>  <Precursor_InChIKey>
WTRBJWCGFNGLNY-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
522.0933

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 1.4999 0.0 0
M  V30 12 C 8.6602 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 10.3923 4.4999 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpr@NNgXOQ{N@HrQIQQQIQFYYYQRsWjhJHfFjijX@@ !BbKwW_Xc|upJHoWx@uwu~@H`B_c~H?M\BbOsW@gx@_`CW_Wx@bOsW@m\BuwwW_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM00280

>  <Molecule Name 2>
BTM00280

>  <InChI>
InChI=1S/C19H27N3O6S/c1-11-3-4-13(12(2)7-11)9-29-10-15(18(26)21-8-17(24)25)22-16(23)6-5-14(20)19(27)28/h3-4,7,14-15H,5-6,8-10,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
HYZFZWRZZFHTOU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C(C)=C1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27N3O6S

>  <Major_Isotope_Mass>
425.162057

>  <ALogP>
-0.0079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00280

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BETNPSBTDMBHCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C(C)=C1)CCl)C

>  <Precursor_InChI>
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3

>  <Precursor_InChIKey>
BETNPSBTDMBHCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0549

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 15 21
M  V30 30 1 17 22
M  V30 31 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkpJ@LRgAFdcWlx@cIICEEEDddhmiehgECWOUj`B`BhJihH@@ !BPBgJDGx?u?sWoXb}u{u~@Gx?upI~Ox`Bu?sW?M]}uwvH_Wx@bGu~@M\B_c~H@h`BupKWoXa}bKt

>  <Molecule Name>
BTM00281

>  <Molecule Name 2>
BTM00281

>  <InChI>
InChI=1S/C17H20N3O8S/c18-9-4-6-10(7-5-9)29(26,27)20(11-3-1-2-8-19-11)16-14(23)12(21)13(22)15(28-16)17(24)25/h1-8,12-16,20-23H,18H2,(H,24,25)

>  <InChiKey>
NHYSHFJMVVWTKR-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)([NH](C1=CC=CC=N1)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(N)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N3O8S

>  <Major_Isotope_Mass>
426.097111

>  <ALogP>
-0.9104

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00281

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC1=CC=CC=N1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

>  <Precursor_InChIKey>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.0571

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 O 9.0932 4.5 0.0 0
M  V30 20 C 6.4951 4.5 0.0 0
M  V30 21 C 9.0932 6.0 0.0 0
M  V30 22 O 5.1961 3.75 0.0 0
M  V30 23 C 6.4951 6.0 0.0 0
M  V30 24 C 10.3923 6.75 0.0 0
M  V30 25 C 7.7942 6.75 0.0 0
M  V30 26 O 5.1961 6.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 O 10.3923 8.25 0.0 0
M  V30 29 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 15
M  V30 30 1 14 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkpJ@LBCABZsWlx@cIIBhhddmlheELhmNmyhuj@@@JjjihH@@ !BmGos^xc|u?rH_Wx@u{vH?Gx?u?sW?Hb}bKwWoWx?u?sWo]_|_c?WoXa}u{wW?Gx?_c}~@M^}u{t

>  <Molecule Name>
BTM00282

>  <Molecule Name 2>
BTM00282

>  <InChI>
InChI=1S/C17H19N3O8S/c21-12-13(22)15(17(24)25)28-16(14(12)23)19-9-4-6-10(7-5-9)29(26,27)20-11-3-1-2-8-18-11/h1-8,12-16,19,21-23H,(H,18,20)(H,24,25)

>  <InChiKey>
HXQROUFLGDWEOZ-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(NC1=CC=CC=N1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H19N3O8S

>  <Major_Isotope_Mass>
425.089286

>  <ALogP>
-0.4574

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00282

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC1=CC=CC=N1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

>  <Precursor_InChIKey>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.0571

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 O 9.0932 0.0 0.0 0
M  V30 20 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 12 15
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuqb@LBCABPAFRREQQII[YSSk^Vh@@@i`@@ !BmGos^xc|u?rH_Wx@uwvH?Gx?upKW?Hb}bGwW_Wx?u?sWoWx?u?p

>  <Molecule Name>
BTM00283

>  <Molecule Name 2>
BTM00283

>  <InChI>
InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)

>  <InChiKey>
CYLYVXPHAQLXFG-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(NC1=CC=CC=N1)C2=CC=C(NC(=O)C)C=C2

>  <Synomyms>
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13N3O3S

>  <Major_Isotope_Mass>
291.067762

>  <ALogP>
1.0111

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00283

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC1=CC=CC=N1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)

>  <Precursor_InChIKey>
GECHUMIMRBOMGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.0571

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmpp@IN|AANZldwKMkvlbUEKUUUT@EP@@ !B_g~wo_A}|Gq~_?A}m{wp?_A|_g}~_?A}|Owp_Gy?|KwpoWy?|Kq~_p

>  <Molecule Name>
BTM00284

>  <Molecule Name 2>
BTM00284

>  <InChI>
InChI=1S/C12H17N3O6/c1-4-3-5(2)14-12(13-4)15-10-8(18)6(16)7(17)9(21-10)11(19)20/h3,6-10,16-18H,1-2H3,(H,19,20)(H,13,14,15)

>  <InChiKey>
SNLXCZGZSRYKKM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=NC(=N1)NC2OC(C(O)C(O)C2O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N3O6

>  <Major_Isotope_Mass>
299.111735

>  <ALogP>
-0.6774

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00284

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDQNBVFPZMCDDN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=NC(=N1)N)C)C

>  <Precursor_InChI>
InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)

>  <Precursor_InChIKey>
IDQNBVFPZMCDDN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0796

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xH``QjHrJJJISJqJJ[IJJV\UMSSUTsUSTr@@ !B_`BH@m\BbGu~@M]}_`BH@hc|upKW?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM00285

>  <Molecule Name 2>
BTM00285

>  <InChI>
InChI=1S/C16H17Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
DSIOKJMDYCZYEM-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(=O)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl2N3O8S

>  <Major_Isotope_Mass>
481.011341

>  <ALogP>
-2.0742

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00285

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCARTGJGWCGSSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(=O)C=C1Cl)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H

>  <Precursor_InChIKey>
JCARTGJGWCGSSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.9431

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xH``QjHrJJJISJqJJ[IJJV\UADTUTsUSTp@@ !B_`BH@m\BbGu~@M]}_`BH@hc|upKW?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM00286

>  <Molecule Name 2>
BTM00286

>  <InChI>
InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
MGSQNPUEAQIQMC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(O)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O8S

>  <Major_Isotope_Mass>
483.026991

>  <ALogP>
-0.0658

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00286

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCARTGJGWCGSSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(=O)C=C1Cl)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H

>  <Precursor_InChIKey>
JCARTGJGWCGSSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.9431

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`hBH@PsU`ejwlIQvQSQQIEJIQSJHRhyZBBJjjih`@@ !BoXc|bC}~_]^}bOsWOwx?_`A~oX`?_gwW?K___kwWoXb}m?sWwwx?_`A~o]^}up

>  <Molecule Name>
BTM00287

>  <Molecule Name 2>
BTM00287

>  <InChI>
InChI=1S/C13H15NO10/c1-22-7-4-5(2-3-6(7)14(20)21)23-13-10(17)8(15)9(16)11(24-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
PKMVCGFWWKSKLJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C([N+]([O-])=O)C=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO10

>  <Major_Isotope_Mass>
345.069596

>  <ALogP>
0.59

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00287

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDQSACYMBGQMFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C([N+]([O-])=O)C=CC(O)=C1)C

>  <Precursor_InChI>
InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3

>  <Precursor_InChIKey>
VDQSACYMBGQMFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0375

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 1.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 Cl 8.6602 -1.4999 0.0 0
M  V30 6 S 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficqs@AFjcUlezLDPRHhDYEMLeDhildhiYMUULuTuL@@ !B_`BH?M_|_`CW_]\BuwwW?Gx?uwwW_Xa}_c?W@gx?uwvH_]_|bOq~Owx@uwu~O}_|

>  <Molecule Name>
BTM00288

>  <Molecule Name 2>
BTM00288

>  <InChI>
InChI=1S/C12H17Cl2N3O7S/c13-9(21)10(14)25-4-6(11(22)16-3-8(19)20)17-7(18)2-1-5(15)12(23)24/h5-6,10H,1-4,15H2,(H,16,22)(H,17,18)(H,19,20)(H,23,24)

>  <InChiKey>
XNOWPXVBXVKIRK-UHFFFAOYSA-N

>  <SMILES>
O=C(C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17Cl2N3O7S

>  <Major_Isotope_Mass>
417.016426

>  <ALogP>
-1.6327

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00288

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBCCMZVIWNDFMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C(Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H

>  <Precursor_InChIKey>
FBCCMZVIWNDFMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.9092

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 Cl 9.5262 1.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 S 7.7942 0.0 0.0 0
M  V30 6 O 8.6602 -1.4999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficqs@AFkSUlezLDPbHHDYEMEeDhildhiYUMULuTuL@@ !Buwu~O}_|uwu~@M_|uwwW?Gx?uwwW_Xa}_c?W?Gx?uwvH_]_|b@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM00289

>  <Molecule Name 2>
BTM00289

>  <InChI>
InChI=1S/C12H17Cl2N3O7S/c13-9(14)12(24)25-4-6(10(21)16-3-8(19)20)17-7(18)2-1-5(15)11(22)23/h5-6,9H,1-4,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

>  <InChiKey>
HCNKNBYMJVBPIL-UHFFFAOYSA-N

>  <SMILES>
O=C(C(Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17Cl2N3O7S

>  <Major_Isotope_Mass>
417.016426

>  <ALogP>
-1.5846

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00289

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBCCMZVIWNDFMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C(Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H

>  <Precursor_InChIKey>
FBCCMZVIWNDFMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.9092

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 N 3.4641 1.5 0.0 0
M  V30 11 O 3.4641 -1.4999 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 3.0 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 8
M  V30 31 2 12 13
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TIH@BIE@hlfemck`ICHhhldhilhUDhieDqqhYuMA@TuTuUUSPp@@ !Buwu~O}\BbGwW_]]}upKW@m]}_`CW_]\B_c?W?M]}_`CWo]_|mwu~`M\BbOrw?M]}_hC~@Gx?upKW@`

>  <Molecule Name>
BTM00290

>  <Molecule Name 2>
BTM00290

>  <InChI>
InChI=1S/C18H19FN2O9/c1-2-21-5-7(11(22)6-3-8(19)9(20)4-10(6)21)17(28)30-18-14(25)12(23)13(24)15(29-18)16(26)27/h3-5,12-15,18,23-25H,2,20H2,1H3,(H,26,27)

>  <InChiKey>
YPXWGGVTOBLDLK-UHFFFAOYSA-N

>  <SMILES>
FC=1C=C2C(N(CC)C=C(C2=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=CC1N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19FN2O9

>  <Major_Isotope_Mass>
426.107458

>  <ALogP>
-0.0457

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00290

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H11FN2O3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2,14H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 N 2.598 -2.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 C 4.3301 -2.9999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 3.4641 -3.4999 0.0 0
M  V30 20 C 1.732 -3.5 0.0 0
M  V30 21 C 5.1961 -3.4999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 25 C 1.732 -4.5 0.0 0
M  V30 26 O 5.1961 -4.4999 0.0 0
M  V30 27 O 6.0621 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 7 9
M  V30 31 2 15 19
M  V30 32 1 18 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TIH@BCEK@niemck`IAIfUVVV[[vYXD\RbZ``bjZjjjYhX@@ !Bu{wW?Gx?_`CWo]^}b@I~Owx?bKu~@M^}bKwWoXc|u?rH?Gx?upI~Oxa}_`A~@M^}bKwWoWx?b@JH@`

>  <Molecule Name>
BTM00291

>  <Molecule Name 2>
BTM00291

>  <InChI>
InChI=1S/C18H19FN2O9/c1-2-21-5-7(17(26)27)11(22)6-3-8(19)9(4-10(6)21)20-16-14(25)12(23)13(24)15(30-16)18(28)29/h3-5,12-16,20,23-25H,2H2,1H3,(H,26,27)(H,28,29)

>  <InChiKey>
DHXYVIIHBDTUCT-UHFFFAOYSA-N

>  <SMILES>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19FN2O9

>  <Major_Isotope_Mass>
426.107458

>  <ALogP>
0.2586

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00291

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H11FN2O3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2,14H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 N 5.1961 -0.4999 0.0 0
M  V30 14 O 5.1961 2.5 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -1.5 0.0 0
M  V30 18 C 6.9282 1.5 0.0 0
M  V30 19 C 6.0621 -2.0 0.0 0
M  V30 20 O 7.7942 0.9999 0.0 0
M  V30 21 O 6.9282 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 7 9
M  V30 22 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPR@BFU[IPRFQQQIIQJF[JLD{tDDSSUSB@@ !Buwu~O}_|bGwW_]]}b@KW@m\B_`BH_]]}_`CW_]_|_c?W?M]}_`CWoP

>  <Molecule Name>
BTM00292

>  <Molecule Name 2>
BTM00292

>  <InChI>
InChI=1S/C14H13FN2O4/c1-3-17-6-9(14(20)21)13(19)8-4-10(15)11(5-12(8)17)16-7(2)18/h4-6H,3H2,1-2H3,(H,16,18)(H,20,21)

>  <InChiKey>
YTIMQHLYKSHKAK-UHFFFAOYSA-N

>  <SMILES>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13FN2O4

>  <Major_Isotope_Mass>
292.085935

>  <ALogP>
1.7271

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00292

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H11FN2O3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2,14H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 N 5.1961 1.5 0.0 0
M  V30 11 O 5.1961 -1.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 2.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 3.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 7 8
M  V30 23 2 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}pR@BRbhIZ`dLbbbrRbfraRcNZMA@TuTuLH@@ !Buwu~O}\BbGwW_]]}upKW@m]}_`CWo]_|_c?W?M]}_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM00293

>  <Molecule Name 2>
BTM00293

>  <InChI>
InChI=1S/C14H14FN3O4/c1-2-18-6-8(14(22)17-5-12(19)20)13(21)7-3-9(15)10(16)4-11(7)18/h3-4,6H,2,5,16H2,1H3,(H,17,22)(H,19,20)

>  <InChiKey>
UMXRMQHWILVHAB-UHFFFAOYSA-N

>  <SMILES>
FC=1C=C2C(N(CC)C=C(C2=O)C(=O)NCC(O)=O)=CC1N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14FN3O4

>  <Major_Isotope_Mass>
307.096834

>  <ALogP>
0.9199

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00293

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC=1C=C2C(N(CC)C=C(C2=O)C(O)=O)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H11FN2O3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2,14H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
VVWOYRFKKIVWJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Br 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@K@JLEkpXiAbHqLQFQRFYQJJYQF]UMUUTu@@@ !B_`AJDD@iu?sWoWx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00294

>  <Molecule Name 2>
BTM00294

>  <InChI>
InChI=1S/C8H9Br2ClO8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

>  <InChiKey>
LOEJLTKAOIAXOT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(Br)(Br)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9Br2ClO8

>  <Major_Isotope_Mass>
425.835269

>  <ALogP>
0.0538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00294

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCZDDMGNCJJAHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(Br)(Br)Cl

>  <Precursor_InChI>
InChI=1S/C2HBr2ClO2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
UCZDDMGNCJJAHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.8031

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8301 0.866 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Br 5.1961 0.4999 0.0 0
M  V30 4 Cl 4.8301 -0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLpFjUCDSDrHrJPsIRjZf@@ !Buwvt^?M{u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM00295

>  <Molecule Name 2>
BTM00295

>  <InChI>
InChI=1S/C4H4Br2ClNO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

>  <InChiKey>
WKUALRPWCLUZFB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(Br)(Br)Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H4Br2ClNO3

>  <Major_Isotope_Mass>
306.824645

>  <ALogP>
1.0194

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00295

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCZDDMGNCJJAHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(Br)(Br)Cl

>  <Precursor_InChI>
InChI=1S/C2HBr2ClO2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
UCZDDMGNCJJAHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.8031

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.866 3.9999 0.0 0
M  V30 2 C 0.866 2.9999 0.0 0
M  V30 3 C 1.732 2.4999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 Cl 2.598 0.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@IZ\gIZ`qFQ@haIeY}efvZ\}F@Hjjjih`@@ !B_`BH?M_|_`A~@Hc|u?sW?Gx@u?rwoWz@u?rH?K_|u{u~`Gx@_c?W@m_|

>  <Molecule Name>
BTM00296

>  <Molecule Name 2>
BTM00296

>  <InChI>
InChI=1S/C12H11BrCl2O7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
KTOYJSATICONEW-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(Cl)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11BrCl2O7

>  <Major_Isotope_Mass>
415.90652

>  <ALogP>
2.3472

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00296

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(Cl)=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.8744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 6.0 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 O 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\FHrHDDYEDeEeeDhildhiYSd@QUULuTuL@@@ !B_`CW@hc|_`A~@M\BbOrH@gx@bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM00297

>  <Molecule Name 2>
BTM00297

>  <InChI>
InChI=1S/C16H19BrClN3O7S/c17-7-3-8(18)14(25)11(4-7)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
RAIIPBZOIOIXPK-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(O)C(Cl)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19BrClN3O7S

>  <Major_Isotope_Mass>
510.981561

>  <ALogP>
0.5404

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00297

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(Cl)=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.8744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 Cl 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQWhJQsO\FIPHyDJbLbbTTRrLRbfrRbecASUUUULuTuL`@@ !BOwz}uwvHOwxBbC}~o]]}b@A~oX`?_`JH@Gz}b@JHOwxBbKvH@Gz}bOrH@h`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM00298

>  <Molecule Name 2>
BTM00298

>  <InChI>
InChI=1S/C16H20BrCl2N3O7S/c17-6-3-7(18)13(26)12(19)14(6)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,7-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
QJNXZCNKFDVYTF-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(C(Cl)=C(O)C(Cl)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20BrCl2N3O7S

>  <Major_Isotope_Mass>
546.958238

>  <ALogP>
-0.8287

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00298

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(Cl)=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
KGURSDWHGSLAPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.8744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 Cl 0.866 4.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzCDUDYEEDeDhhUCLhfRcfBBbijjfb@@ !BrKu~wt`BUswHo\b}epI~Wt`BR@I~@I\}UswHoY_|?e?W_Ky@esuWOT`Be?rW?@

>  <Molecule Name>
BTM00299

>  <Molecule Name 2>
BTM00299

>  <InChI>
InChI=1S/C13H12BrClO9/c14-5-2-3(15)1-4(11(19)20)9(5)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
QFIWAOIDVJPBSI-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(Cl)C1)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12BrClO9

>  <Major_Isotope_Mass>
425.935322

>  <ALogP>
1.1691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00299

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(C=C(Cl)C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 Cl 5.1961 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzCDeDYEEEheJheELhfBcfBBIjjjfb@@ !Bu{wW?Gx?_`CWo]^}u?q~Owx?u{u~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM00300

>  <Molecule Name 2>
BTM00300

>  <InChI>
InChI=1S/C13H12BrClO9/c14-5-2-3(15)1-4(6(5)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
CQIIMZDVHUQVLD-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(C=C(Cl)C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12BrClO9

>  <Major_Isotope_Mass>
425.935322

>  <ALogP>
1.1691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00300

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(C=C(Cl)C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 Cl 6.9282 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pLRTQdTTVbTjTXJBBIjX@@ !BuwwW?Gx?_`CW_]]}u?q~Owx?_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM00301

>  <Molecule Name 2>
BTM00301

>  <InChI>
InChI=1S/C9H7BrClNO4/c10-6-2-4(11)1-5(8(6)15)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
CADUPVWSXPSKSH-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(C=C(Cl)C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7BrClNO4

>  <Major_Isotope_Mass>
306.924697

>  <ALogP>
2.1347

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00301

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(C=C(Cl)C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XDHJZXVJIHAQIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmqp@INBAANZmeInV[Wm]DjJVjjjh@J`@@ !Bb@JHoWx@u?rH@gx@bKu~@M_|bOrH?M^}_`A~O}_|u{wWo]\Bu{wW@`

>  <Molecule Name>
BTM00302

>  <Molecule Name 2>
BTM00302

>  <InChI>
InChI=1S/C11H15N3O7/c1-20-5-3-2-4(13-14-5)12-10-8(17)6(15)7(16)9(21-10)11(18)19/h2-3,6-10,15-17H,1H3,(H,12,13)(H,18,19)

>  <InChiKey>
MFVXZYDGHXIFFJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=NN=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H15N3O7

>  <Major_Isotope_Mass>
301.091

>  <ALogP>
-1.6753

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00302

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPWBPONDYDVMLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=NN=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)

>  <Precursor_InChIKey>
YPWBPONDYDVMLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
125.0589

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 N 5.1961 1.5 0.0 0 CHG=1
M  V30 3 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaHBH@PhwlejvDhyInUuYYmg``iZ@Bjjjfb@@ !Bu{u~O}_|_`CWo]_|u?sWo]_|_`CW?K^}_hCW?Hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM00303

>  <Molecule Name 2>
BTM00303

>  <InChI>
InChI=1S/C13H15NO9/c15-8-9(16)11(12(18)19)23-13(10(8)17)22-5-6-1-3-7(4-2-6)14(20)21/h1-4,8-11,13,15-17H,5H2,(H,18,19)

>  <InChiKey>
HSKIALVDGIZAAD-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)[N+]([O-])=O)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO9

>  <Major_Isotope_Mass>
329.074681

>  <ALogP>
0.0898

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00303

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKTYGPATCNUWKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)[N+]([O-])=O)CO

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

>  <Precursor_InChIKey>
JKTYGPATCNUWKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 N -3.8971 -2.9999 0.0 0 CHG=1
M  V30 14 O -5.1961 -2.2499 0.0 0
M  V30 15 O -3.8971 -4.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~FaCaLJw@HNW{IICeDeeEuZh@I`@@ !BbscTNK]}|Kvw_K]}_g~w_K]}mwvw_K]}_g~w_@

>  <Molecule Name>
BTM00304

>  <Molecule Name 2>
BTM00304

>  <InChI>
InChI=1S/C7H7NO6S/c9-8(10)7-3-1-6(2-4-7)5-14-15(11,12)13/h1-4H,5H2,(H,11,12,13)

>  <InChiKey>
FXFRYNLETONTFE-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)[N+]([O-])=O)COS(O)(=O)=O

>  <Synomyms>
(4-Nitrophenyl)methyl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7NO6S

>  <Major_Isotope_Mass>
232.999408

>  <ALogP>
1.6857

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00304

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKTYGPATCNUWKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)[N+]([O-])=O)CO

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

>  <Precursor_InChIKey>
JKTYGPATCNUWKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 23 C -3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 11 15
M  V30 24 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HxZJ\ejdrsJl}kNiu`mPTEQUMQ@@@ !B_b@W@bbBE}vhoWy`?e?g`jcBROpWOWx`e{w^@Gx_yxHW`laBJCtWOQ\}jKt

>  <Molecule Name>
BTM00305

>  <Molecule Name 2>
BTM00305

>  <InChI>
InChI=1S/C14H16O9/c1-21-7-4-2-6(3-5-7)13(20)23-14-10(17)8(15)9(16)11(22-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

>  <InChiKey>
RODBJQCFVFIELQ-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=C(C=C1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.2475

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00305

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

>  <Precursor_InChIKey>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.4999 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 O 5.1961 -6.75 0.0 0
M  V30 15 C 6.4951 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@DA]oHheDdhjiMjBAb`@@ !B?`BH?M\BbKu~@I]}bOrW?O_|?`BHo_]}U?pwoP

>  <Molecule Name>
BTM00306

>  <Molecule Name 2>
BTM00306

>  <InChI>
InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

>  <InChiKey>
SIEIOUWSTGWJGE-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=C(C=C1)C(=O)NCC(O)=O

>  <Synomyms>
4-Methyoxybenzoyl-N-glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
0.7181

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00306

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

>  <Precursor_InChIKey>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 N 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 0.0 0.0 0
M  V30 27 N 7.7942 2.25 0.0 0
M  V30 28 C 1.299 6.0 0.0 0
M  V30 29 C 3.8971 6.0 0.0 0
M  V30 30 O 0.0 -5.25 0.0 0
M  V30 31 O -2.598 -5.25 0.0 0
M  V30 32 O -3.8971 -3.0 0.0 0
M  V30 33 C 2.598 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 2 16 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 28 33
M  V30 33 1 15 21
M  V30 34 1 17 22
M  V30 35 1 20 25
M  V30 36 2 29 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRRAH@LI@ehDMDikgo`@cIICEEEDddhmMLdeDWB`jlac`Uj`B`BhBjAhB@@@ !B|wbt^Hb}u{vH?Gx?u?q~Oxb}_`CW_Xb}uwwW_Xc|bOq~Ox`B_c}~Owx@bKwWoXb}bKwWoX`BbOsW@gx?_c~HoP

>  <Molecule Name>
BTM00307

>  <Molecule Name 2>
BTM00307

>  <InChI>
InChI=1S/C20H21N4O8S/c21-10-5-7-11(8-6-10)33(30,31)24(14-9-22-12-3-1-2-4-13(12)23-14)19-17(27)15(25)16(26)18(32-19)20(28)29/h1-9,15-19,24-27H,21H2,(H,28,29)

>  <InChiKey>
QWCCSWHBVHMNJD-UHFFFAOYSA-N

>  <SMILES>
S([NH](C=1N=C2C=CC=CC2=NC1)C3OC(C(O)C(O)C3O)C(O)=O)(C4=CC=C(C=C4)N)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21N4O8S

>  <Major_Isotope_Mass>
477.10801

>  <ALogP>
-0.6252

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00307

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=C2C=CC=CC2=NC1)(C3=CC=C(C=C3)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

>  <Precursor_InChIKey>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 N -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 N 7.7942 2.25 0.0 0
M  V30 19 C -3.8971 -3.0 0.0 0
M  V30 20 C -5.1961 -0.75 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C -5.1961 -2.25 0.0 0
M  V30 23 O 9.0932 4.5 0.0 0
M  V30 24 C 6.4951 4.5 0.0 0
M  V30 25 C 9.0932 6.0 0.0 0
M  V30 26 O 5.1961 3.75 0.0 0
M  V30 27 C 6.4951 6.0 0.0 0
M  V30 28 C 10.3923 6.75 0.0 0
M  V30 29 C 7.7942 6.75 0.0 0
M  V30 30 O 5.1961 6.75 0.0 0
M  V30 31 O 11.6913 6.0 0.0 0
M  V30 32 O 10.3923 8.25 0.0 0
M  V30 33 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 12 15
M  V30 34 1 14 16
M  V30 35 2 20 22
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRRAH@LAKHhDFikgo`P@cIIBhhddmLdeieELhmGKOLjecej@@@BBJjjZ@`@@ !B|wbt^Hb}u{vH@m\B_c~HoWx@uwwW_Xc|b@I~Owx@bKwWoX`Bb@KW@hb}_`CWo]_|_c?W?Gx@u{wWoX`BupKW@`

>  <Molecule Name>
BTM00308

>  <Molecule Name 2>
BTM00308

>  <InChI>
InChI=1S/C20H20N4O8S/c25-15-16(26)18(20(28)29)32-19(17(15)27)22-10-5-7-11(8-6-10)33(30,31)24-14-9-21-12-3-1-2-4-13(12)23-14/h1-9,15-19,22,25-27H,(H,23,24)(H,28,29)

>  <InChiKey>
XMVDPEIVLQXSMJ-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=C2C=CC=CC2=NC1)(C3=CC=C(C=C3)NC4OC(C(O)C(O)C4O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20N4O8S

>  <Major_Isotope_Mass>
476.100185

>  <ALogP>
-0.1722

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00308

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=C2C=CC=CC2=NC1)(C3=CC=C(C=C3)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

>  <Precursor_InChIKey>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 N -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 N 7.7942 2.25 0.0 0
M  V30 19 C -3.8971 -3.0 0.0 0
M  V30 20 C -5.1961 -0.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C -5.1961 -2.25 0.0 0
M  V30 23 O 9.0932 0.0 0.0 0
M  V30 24 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 12 15
M  V30 25 1 14 16
M  V30 26 2 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakIb@LBmFBF`BLddJbbRRtrRVfgV}fju@@@AAC@@@@ !B|wbt^Hb}u{vH@m\B_c~HoWx@uwwW_X`BbOq~Owx@bKwWoXc|b@KW@hb}_`CWoP

>  <Molecule Name>
BTM00309

>  <Molecule Name 2>
BTM00309

>  <InChI>
InChI=1S/C16H14N4O3S/c1-11(21)18-12-6-8-13(9-7-12)24(22,23)20-16-10-17-14-4-2-3-5-15(14)19-16/h2-10H,1H3,(H,18,21)(H,19,20)

>  <InChiKey>
HQOJTUJGZNGEJL-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=C2C=CC=CC2=NC1)(C3=CC=C(C=C3)NC(=O)C)(=O)=O

>  <Synomyms>
N(4)-Acetylsulfaquinoxaline

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14N4O3S

>  <Major_Isotope_Mass>
342.078661

>  <ALogP>
1.2963

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00309

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=C2C=CC=CC2=NC1)(C3=CC=C(C=C3)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

>  <Precursor_InChIKey>
NHZLNPMOSADWGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 N 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 1.299 6.0 0.0 0
M  V30 28 O 0.0 -5.25 0.0 0
M  V30 29 O -2.598 -5.25 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 31 C 0.0 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 1 15 21
M  V30 32 1 17 22
M  V30 33 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@LIOIhDMDaemck`@cIICEEEDddhmideDWB`jlnej`B`BhJjZ``@@ !BmGos^}\Bb@KWoWx@bKu~@M\B_c~H?M\BbOrH?M^}u{u~@M^}_`A~@Gx?b@KW@m\Bb@KWoXb}_`A~@M\B

>  <Molecule Name>
BTM00310

>  <Molecule Name 2>
BTM00310

>  <InChI>
InChI=1S/C17H21N4O9S/c1-29-11-7-6-10(19-20-11)21(31(27,28)9-4-2-8(18)3-5-9)16-14(24)12(22)13(23)15(30-16)17(25)26/h2-7,12-16,21-24H,18H2,1H3,(H,25,26)

>  <InChiKey>
LUJRULSPUOWRMG-UHFFFAOYSA-N

>  <SMILES>
S([NH](C=1N=NC(=CC1)OC)C2OC(C(O)C(O)C2O)C(O)=O)(C3=CC=C(C=C3)N)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21N4O9S

>  <Major_Isotope_Mass>
457.102924

>  <ALogP>
-1.1025

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00310

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=NC(=CC1)OC)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.063

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 N -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 C -3.8971 -4.5 0.0 0
M  V30 21 O 9.0932 4.5 0.0 0
M  V30 22 C 6.4951 4.5 0.0 0
M  V30 23 C 9.0932 6.0 0.0 0
M  V30 24 O 5.1961 3.75 0.0 0
M  V30 25 C 6.4951 6.0 0.0 0
M  V30 26 C 10.3923 6.75 0.0 0
M  V30 27 C 7.7942 6.75 0.0 0
M  V30 28 O 5.1961 6.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 O 10.3923 8.25 0.0 0
M  V30 31 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 15
M  V30 32 1 14 16
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@LAC@hDHbnmckg`@cIIBhhddmddieELhmGKOAeej@@@Jjjjf``@@ !BmGos^}\Bb@KWoXb}_`CW?Gx?bOrH?M^}u{u~@Gx?b@KWoXb}u?q~Oxc|bGu~@Ha}_c~H@hc|u{vHoXb}

>  <Molecule Name>
BTM00311

>  <Molecule Name 2>
BTM00311

>  <InChI>
InChI=1S/C17H20N4O9S/c1-29-11-7-6-10(19-20-11)21-31(27,28)9-4-2-8(3-5-9)18-16-14(24)12(22)13(23)15(30-16)17(25)26/h2-7,12-16,18,22-24H,1H3,(H,19,21)(H,25,26)

>  <InChiKey>
VSDIMEDRQONOJK-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=NC(=CC1)OC)(C2=CC=C(C=C2)NC3OC(C(O)C(O)C3O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O9S

>  <Major_Isotope_Mass>
456.095099

>  <ALogP>
-0.6495

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00311

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=NC(=CC1)OC)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.063

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 N -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C -3.8971 -4.5 0.0 0
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 12 15
M  V30 23 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}HR@LBLFBHe@DYIHUEDdeldeMNmyZ`@@BjX@@@ !BmGos^}_|bOsWoXb}_`CW@gx?bOrH?M^}u{u~@Gx?b@KWoXb}upI~Ox`B

>  <Molecule Name>
BTM00312

>  <Molecule Name 2>
BTM00312

>  <InChI>
InChI=1S/C13H14N4O4S/c1-9(18)14-10-3-5-11(6-4-10)22(19,20)17-12-7-8-13(21-2)16-15-12/h3-8H,1-2H3,(H,14,18)(H,15,17)

>  <InChiKey>
IPJUXBSYTYFATD-UHFFFAOYSA-N

>  <SMILES>
S(NC=1N=NC(=CC1)OC)(C2=CC=C(C=C2)NC(=O)C)(=O)=O

>  <Synomyms>
N-Acetylsulfamethoxypyridazine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N4O4S

>  <Major_Isotope_Mass>
322.073576

>  <ALogP>
0.819

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00312

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1N=NC(=CC1)OC)(C2=CC=C(C=C2)N)(=O)=O

>  <Precursor_InChI>
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.063

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6058 -0.7522 0.0 0
M  V30 2 C 1.3029 0.0 0.0 0
M  V30 3 O 1.3029 1.5044 0.0 0
M  V30 4 C 0.0 -0.7522 0.0 0
M  V30 5 O -1.3029 0.0 0.0 0
M  V30 6 C 0.0 -2.2567 0.0 0
M  V30 7 C -2.6058 -0.7522 0.0 0
M  V30 8 O 1.3029 -3.0089 0.0 0
M  V30 9 C -1.3029 -3.0089 0.0 0
M  V30 10 O -3.9087 0.0 0.0 0
M  V30 11 C -2.6058 -2.2567 0.0 0
M  V30 12 O -1.3029 -4.5134 0.0 0
M  V30 13 C -5.2117 -0.7522 0.0 0
M  V30 14 O -3.9087 -3.0089 0.0 0
M  V30 15 C -5.2117 -2.2567 0.0 0
M  V30 16 C -6.5146 0.0 0.0 0
M  V30 17 C -6.5146 -3.0089 0.0 0
M  V30 18 C -7.8175 -0.7522 0.0 0
M  V30 19 C -7.8175 -2.2567 0.0 0
M  V30 20 C -6.5146 -4.5134 0.0 0
M  V30 21 C -9.1204 -3.0089 0.0 0 CFG=2
M  V30 22 C -7.8175 -5.2657 0.0 0
M  V30 23 C -9.1204 -4.5134 0.0 0 CFG=1
M  V30 24 C -10.4234 -2.2567 0.0 0
M  V30 25 C -10.4234 -5.2657 0.0 0 CFG=1
M  V30 26 C -11.7263 -3.0089 0.0 0
M  V30 27 C -11.7263 -4.5134 0.0 0 CFG=2
M  V30 28 C -10.7362 -6.7373 0.0 0
M  V30 29 C -12.8443 -5.5201 0.0 0 CFG=2
M  V30 30 C -13.0161 -3.7963 0.0 0
M  V30 31 C -12.2324 -6.8945 0.0 0
M  V30 32 O -13.4029 -4.2773 0.0 0
M  V30 33 C -14.316 -5.2073 0.0 0
M  V30 34 C -15.7876 -4.8945 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 19
M  V30 21 1 20 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 25 23
M  V30 25 1 24 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=3
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 29 33
M  V30 33 3 33 34
M  V30 34 1 9 11
M  V30 35 1 18 19
M  V30 36 1 23 22 CFG=1
M  V30 37 1 26 27
M  V30 38 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 21 23 25 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@DBNIMKOlbfbTTrVfRfRfRfbThbdRUSTrqssUUUT@EUUUU\UTEIjCQYGH@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwpw_Gx@M{tw_C]|M{u~@C]|Mwq~@N|e{~kQ@ILXpS|w_C]|

>  <Molecule Name>
BTM00313

>  <Molecule Name 2>
BTM00313

>  <InChI>
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

>  <InChiKey>
DYBBEZHAELJFKW-ZLJBKAMKSA-N

>  <SMILES>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@]2(C#C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H32O8

>  <Major_Isotope_Mass>
472.209718

>  <ALogP>
0.5132

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00313

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_SMILE>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)O)CC[C@]2(C#C)O

>  <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_Major_Isotope_Mass>
296.1776

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2208 -5.2749 0.0 0
M  V30 2 C 3.9156 -4.5213 0.0 0
M  V30 3 O 2.6104 -5.2749 0.0 0
M  V30 4 C 3.9156 -3.0142 0.0 0
M  V30 5 O 2.7179 -2.1498 0.0 0
M  V30 6 C 5.2208 -2.2606 0.0 0
M  V30 7 C 2.6104 -0.7535 0.0 0
M  V30 8 O 6.526 -3.0142 0.0 0
M  V30 9 C 5.2208 -0.7535 0.0 0
M  V30 10 O 1.2906 -0.1344 0.0 0
M  V30 11 C 3.9156 0.0 0.0 0
M  V30 12 O 6.526 0.0 0.0 0
M  V30 13 C 0.0 -0.7535 0.0 0 CFG=2
M  V30 14 O 3.9156 1.5071 0.0 0
M  V30 15 C 1.2639 -1.5743 0.0 0
M  V30 16 C -0.0788 0.7514 0.0 0 CFG=2
M  V30 17 C -1.407 -1.2936 0.0 0
M  V30 18 C 2.3723 -2.6492 0.0 0
M  V30 19 C -1.5346 1.1415 0.0 0 CFG=1
M  V30 20 C 0.9868 1.8171 0.0 0
M  V30 21 C 1.3573 0.4802 0.0 0
M  V30 22 C -2.3554 -0.1224 0.0 0
M  V30 23 C -1.9247 2.5973 0.0 0 CFG=1
M  V30 24 C 0.5967 3.2729 0.0 0
M  V30 25 C -0.859 3.663 0.0 0 CFG=2
M  V30 26 C -3.3804 2.9874 0.0 0
M  V30 27 C -1.249 5.1187 0.0 0
M  V30 28 C -3.7705 4.4431 0.0 0
M  V30 29 C -2.7048 5.5088 0.0 0
M  V30 30 C -0.1833 6.1844 0.0 0
M  V30 31 C -3.0949 6.9646 0.0 0
M  V30 32 C -0.5734 7.6402 0.0 0
M  V30 33 C -2.0292 8.0303 0.0 0
M  V30 34 O -2.4193 9.486 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 1 17 22
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 22 CFG=1
M  V30 36 1 25 24 CFG=1
M  V30 37 1 28 29
M  V30 38 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 16 19 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@DBNIMKH\bfbTTrVdrdVQfRfRpbbUWPvqwpKUUUUUuUUP@UTTFKqIQjCH@ !Brk`}EBcN@bljnLcNOQPhS`HkJk`jNNu?JLy[dicyOZm[dgxWQIJQJOpkQLuDsTRR_a]DsTSM_a]DddSMQLuDddSM

>  <Molecule Name>
BTM00314

>  <Molecule Name 2>
BTM00314

>  <InChI>
InChI=1S/C26H32O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

>  <InChiKey>
SQQXJBRONRGLRT-ZLJBKAMKSA-N

>  <SMILES>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)O)CC[C@]2(C#C)OC5OC(C(C(C5O)O)O)C(O)=O

>  <Synomyms>
3-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-17-yl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H32O8

>  <Major_Isotope_Mass>
472.209718

>  <ALogP>
0.6707

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00314

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_SMILE>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)O)CC[C@]2(C#C)O

>  <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_Major_Isotope_Mass>
296.1776

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -2.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 20 C -3.672 -4.4781 0.0 0
M  V30 21 C -5.0732 -3.6691 0.0 0 CFG=2
M  V30 22 C -5.2436 -2.5932 0.0 0
M  V30 23 C -4.6665 -4.5826 0.0 0
M  V30 24 O -5.7025 -4.4462 0.0 0
M  V30 25 C -6.0514 -3.4612 0.0 0
M  V30 26 C -7.0295 -3.2533 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 1 21 24 CFG=3
M  V30 24 1 21 25
M  V30 25 3 25 26
M  V30 26 1 10 11
M  V30 27 1 15 14 CFG=1
M  V30 28 1 18 19
M  V30 29 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fewAR@HHpSh@cIIChdididiheKIUgQRUju@AUUUUVUTLgPLRbh@ !B|wbt^M^}bGwW?M^}_`CW?M\B_`CWo]_|u?sWoWx@u?sW?Gx@[zUoZmF@DycAO}\Bu?p

>  <Molecule Name>
BTM00315

>  <Molecule Name 2>
BTM00315

>  <InChI>
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1

>  <InChiKey>
WLGIWVFFGMPRLM-SLHNCBLASA-N

>  <SMILES>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)OS(O)(=O)=O)CC[C@]2(C#C)O

>  <Synomyms>
Ethinylestradiol-3-sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24O5S

>  <Major_Isotope_Mass>
376.134445

>  <ALogP>
1.9226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00315

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_SMILE>
C[C@@]12[C@H]([C@H]3[C@H](CC1)C4=C(CC3)C=C(C=C4)O)CC[C@]2(C#C)O

>  <Precursor_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <Precursor_InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Precursor_Major_Isotope_Mass>
296.1776

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 Br 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`qAQBlSHhhdheJhieDrWhpPTUUUMD@@ !Bu{wW?Gx?_`CWo]^}u?sW?Gx?_c~w_Wz@u?rH?K_|uwu~`Gx@_c?W?M_|

>  <Molecule Name>
BTM00316

>  <Molecule Name 2>
BTM00316

>  <InChI>
InChI=1S/C12H11Br2ClO7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
KTFUSGFJSDVMTO-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(Cl)C=C(Br)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br2ClO7

>  <Major_Isotope_Mass>
459.856005

>  <ALogP>
2.4312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00316

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 Br 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\FIpHebYEEEhdUDhildhiXpTDDUULuTuL@@@ !BuwwW@gx?_`CWo]^}u?q~Owx?u{wW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM00317

>  <Molecule Name 2>
BTM00317

>  <InChI>
InChI=1S/C16H19Br2N3O7S/c17-7-3-8(18)14(25)11(4-7)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
CSSFZIWQOAMQIK-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(C=C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O7S

>  <Major_Isotope_Mass>
554.931045

>  <ALogP>
0.6244

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00317

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 Br 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQWhJQsO\FIPHybJbLbbTTRrLRbfrRbecASUUUULuTuL`@@ !Bu{wW?Gx?u{vHo]^}u?q~Oxc|_c?WoXb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM00318

>  <Molecule Name 2>
BTM00318

>  <InChI>
InChI=1S/C16H20Br2ClN3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
LFIYKATUGRNMCR-UHFFFAOYSA-N

>  <SMILES>
BrC1C(O)=C(Cl)C(C(Br)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br2ClN3O7S

>  <Major_Isotope_Mass>
590.907723

>  <ALogP>
-0.6842

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00318

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Br 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\FHpHEDZqLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_c?WoXb}upI~Ox`B_c?WoXb}bKvHoXc|bKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00319

>  <Molecule Name 2>
BTM00319

>  <InChI>
InChI=1S/C16H20Br2ClN3O7S/c17-6-3-7(19)13(26)12(18)14(6)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,7-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
BGFPVRUPCCCGFZ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(Cl)C=C(Br)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br2ClN3O7S

>  <Major_Isotope_Mass>
590.907723

>  <ALogP>
-0.7447

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00319

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
MQSIWVCWTVYFDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzBHEDYEEDeDhXeCLhfRcfBBbijjfb@@ !BUsu~Wu\BrKuWOU\}R@I~Wu\Be?r~@L`}_dAWOTc|_e~H?Gy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM00320

>  <Molecule Name 2>
BTM00320

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
GIJYTYLFNBPLCN-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.9577

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00320

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 Cl 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzBHyDYEEEhcLheELhfBcfBBIjjjfb@@ !B_c~HoS\}B@I~owz?bKtwOS\}_c?W_C\}?g?W@c^}_`Bw_Wx?u?pw@`b}M{wWoP

>  <Molecule Name>
BTM00321

>  <Molecule Name 2>
BTM00321

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
WCPPMOXVFGRQMG-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.9577

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00321

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@s@BZMYw`QG@`TQdTTRTRdLYJBBbVX@@ !BbOq~@Hb}u?rH?H`Bu{u~@Ha}bGvt^?M{u?q~Ox`B

>  <Molecule Name>
BTM00322

>  <Molecule Name 2>
BTM00322

>  <InChI>
InChI=1S/C7H4Cl2O6S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2H,(H,10,11)(H,12,13,14)

>  <InChiKey>
GZBHKGRDWWNEGY-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OS(O)(=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4Cl2O6S

>  <Major_Isotope_Mass>
285.910564

>  <ALogP>
2.3671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00322

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 10.3923 2.2499 0.0 0
M  V30 6 C 7.7942 2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 Cl 7.7942 3.7499 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pHcdQdTTVbLrTXJBBIjX@@ !Buwu~O}_|bGwW_]]}_c?W@m_|_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM00323

>  <Molecule Name 2>
BTM00323

>  <InChI>
InChI=1S/C9H7Cl2NO4/c10-5-1-4(2-6(11)8(5)15)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
MBRJGCZJTVFFME-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1O)C(=O)NCC(O)=O

>  <Synomyms>
N-(3,5-Dichloro-4-hydroxybenzoyl)glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO4

>  <Major_Isotope_Mass>
262.975213

>  <ALogP>
1.9233

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00323

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
AULKDLUOQCUNOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 6.0621 6.0 0.0 0
M  V30 22 C 4.3301 6.0 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHJ@IF}mchefn{pAFRJIQJYISJYSHjJVBuTsUKMMMTuM@aj@ !Bo]\@_osWOwxBb@A~o]^}upA~oX`?_c}~@h`?_`JHo]^}b@A~oX`Bus}~@h`Bb@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM00324

>  <Molecule Name 2>
BTM00324

>  <InChI>
InChI=1S/C18H22N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12H,3,5,7-8,19H2,1H3,(H,20,28)(H,22,25)(H,26,27)(H,29,30)/b21-10+

>  <InChiKey>
PZVNDZMWAKDOQT-UFFVCSGVSA-N

>  <SMILES>
O=C1C(=C/C(=N/C(=O)C)/C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O8S

>  <Major_Isotope_Mass>
454.115835

>  <ALogP>
-3.6266

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00324

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
URNSECGXFRDEDC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=C\C(=N\C(=O)C)\C=C1

>  <Precursor_InChI>
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

>  <Precursor_InChIKey>
URNSECGXFRDEDC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0476

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 4.3301 3.0 0.0 0
M  V30 22 C 3.4641 4.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHJ@IF}mchefn{pAFRJIQJYISJYSHjJVBuTsUKMMMTuM@ai@ !Bu?rH@gx@u{vH_Xc|u?sW?H`B_c?Wo]]}bGwWoXa}_c}~Ox`B_c~Ho]]}bGvH_Xc|b@I~Owx@bGu~Oxc|

>  <Molecule Name>
BTM00325

>  <Molecule Name 2>
BTM00325

>  <InChI>
InChI=1S/C18H22N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12H,3,5,7-8,19H2,1H3,(H,20,28)(H,22,25)(H,26,27)(H,29,30)/b21-10-

>  <InChiKey>
PZVNDZMWAKDOQT-FBHDLOMBSA-N

>  <SMILES>
O=C1C=C/C(=N/C(=O)C)/C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O8S

>  <Major_Isotope_Mass>
454.115835

>  <ALogP>
-3.6266

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00325

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
URNSECGXFRDEDC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=C\C(=N\C(=O)C)\C=C1

>  <Precursor_InChI>
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3

>  <Precursor_InChIKey>
URNSECGXFRDEDC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0476

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C 0.866 2.9999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 C -2.598 3.0 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 12 16
M  V30 24 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HyYIZmrJIQQQIQFYJKWgQZ`hbhjfb@@ !Bb@I~@Ha}u?q~Ox`Bm{u~`Ha}u{vH_]\BbOrw?H`Bu{u~`Gx@bGu~O}\Bu?p

>  <Molecule Name>
BTM00326

>  <Molecule Name 2>
BTM00326

>  <InChI>
InChI=1S/C15H18O8/c1-6-3-4-8(7(2)5-6)14(21)23-15-11(18)9(16)10(17)12(22-15)13(19)20/h3-5,9-12,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
KZUZRMYVYPHJPV-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C)C=C1)C)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O8

>  <Major_Isotope_Mass>
326.100168

>  <ALogP>
0.6139

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00326

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKYWPNROPGQIFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C)C=C1)C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
BKYWPNROPGQIFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 2.598 -2.2499 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 C 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 14 15
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~L@DCSrJIQJIQM[Z`bFH@@ !B_c~Ho]]}bOsW?Gx?bKwW_Wx@uwu~Oxc|_c?W_P

>  <Molecule Name>
BTM00327

>  <Molecule Name 2>
BTM00327

>  <InChI>
InChI=1S/C11H13NO3/c1-7-3-4-9(8(2)5-7)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

>  <InChiKey>
PODYKKYFYIONLT-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C)C=C1)C)C(=O)NCC(O)=O

>  <Synomyms>
Glycine, N-(2,4-dimethylbenzoyl)-

>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO3

>  <Major_Isotope_Mass>
207.089543

>  <ALogP>
1.5795

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00327

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKYWPNROPGQIFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C)C=C1)C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
BKYWPNROPGQIFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 O 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 O 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopH`GIvpT\sW]xH`dPjHtDYEEEMMleDhildhiYrTuLuUTsUSTr@@ !BbOrHoWx@_c~H?M_|b@JH_Wx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00328

>  <Molecule Name 2>
BTM00328

>  <InChI>
InChI=1S/C16H16Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
WGAYQHYSLBCCLN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)C(=C(C1=O)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>
5-({1-[(Carboxymethyl)imino]-1-hydroxy-3-[(2,4,5-trichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl]propan-2-yl}imino)-5-hydroxynorvaline

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16Cl3N3O8S

>  <Major_Isotope_Mass>
514.972369

>  <ALogP>
-1.5988

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00328

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSFNQTZBTVALRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)C=C(C1=O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H

>  <Precursor_InChIKey>
KSFNQTZBTVALRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.9042

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 O 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 O 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopH`GIvpT\sW]xH`dPjHtDYEEEMMleDhildhiYrTDQEUTsUSTp@@ !BbOrHoWx@_c~H?M_|b@JH_Wx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00329

>  <Molecule Name 2>
BTM00329

>  <InChI>
InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
RIPJWLIETNNYEK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(O)=C(C(=C1O)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl3N3O8S

>  <Major_Isotope_Mass>
516.988019

>  <ALogP>
0.5986

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00329

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSFNQTZBTVALRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)C=C(C1=O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H

>  <Precursor_InChIKey>
KSFNQTZBTVALRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.9042

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Cl 4.3301 -1.9999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O -0.866 1.0 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -1.732 2.5 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 Cl -2.598 -1.9999 0.0 0
M  V30 21 C -2.598 3.0 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 C -3.4641 1.5 0.0 0
M  V30 24 C -2.598 4.0 0.0 0
M  V30 25 C -3.4641 2.5 0.0 0
M  V30 26 O -4.3301 1.0 0.0 0
M  V30 27 O -1.732 4.5 0.0 0
M  V30 28 O -3.4641 4.5 0.0 0
M  V30 29 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 9
M  V30 30 1 15 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@K@BFcVZ}gADRbLqFQQQIIPqIZIJZYQLDxKQpPQAAEUUSPP@@ !Bb@I~@Ha}u?rH@h`Bu{vH_Xa}u?q~Owx@u{wWo]_|_c~woWz@u{wW@hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00330

>  <Molecule Name 2>
BTM00330

>  <InChI>
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)

>  <InChiKey>
DNYVWBJVOYZRCX-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(=CC(=CC1)Cl)Cl)C2=C(C=C(C=C2)Cl)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>
5-Chloro-2-(2,4-dichlorophenoxy)phenyl beta-D-glucopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H15Cl3O8

>  <Major_Isotope_Mass>
463.98325

>  <ALogP>
3.5686

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00330

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XEFQLINVKFYRCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C(=CC(=CC1)Cl)Cl)C2=C(C=C(C=C2)Cl)O

>  <Precursor_InChI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

>  <Precursor_InChIKey>
XEFQLINVKFYRCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.9511

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@ARUXIZmzBHRYVv_efvZLcf@Bfjjjfb@@ !Bb@JH_Wx@b@JH@gx@bGvH@h`B_c}~@Ha}|@I~wxa}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00331

>  <Molecule Name 2>
BTM00331

>  <InChI>
InChI=1S/C14H15ClO9/c1-22-7-3-2-5(15)4-6(7)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
MLOSYTIIYQJCKX-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OC)C=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15ClO9

>  <Major_Isotope_Mass>
362.04046

>  <ALogP>
0.5443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00331

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HULDRQRKKXRXBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OC)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
HULDRQRKKXRXBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 5.1961 -1.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@EBd{pHaIe[Y}jL`@ijf@@@ !BbOrH_Wx@bOrH@gx@bGvH?H`B_c}~@Ha}_c?WoXa}

>  <Molecule Name>
BTM00332

>  <Molecule Name 2>
BTM00332

>  <InChI>
InChI=1S/C10H10ClNO4/c1-16-8-3-2-6(11)4-7(8)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
QFHSRRKVSMPMES-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OC)C=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10ClNO4

>  <Major_Isotope_Mass>
243.029835

>  <ALogP>
1.5099

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00332

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HULDRQRKKXRXBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OC)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
HULDRQRKKXRXBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 5.1961 2.5 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 O 2.598 -2.9999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C 3.4641 -3.4999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 15
M  V30 30 1 13 16
M  V30 31 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@BBdlu{NdsLrjNrwriqoUFt@PAAUUUMA@@@ !B_c?WoXa}u?q~Owx?bOq~@M^}u{vH_Xa}u?q~Ox`Bm{u~`M^}u?rH?K_|_c?WoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00333

>  <Molecule Name 2>
BTM00333

>  <InChI>
InChI=1S/C20H20O9/c1-27-11-7-8-12(14(21)10-5-3-2-4-6-10)13(9-11)28-20-17(24)15(22)16(23)18(29-20)19(25)26/h2-9,15-18,20,22-24H,1H3,(H,25,26)

>  <InChiKey>
ONSKDECRJKAMER-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)OC)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9

>  <Major_Isotope_Mass>
404.110732

>  <ALogP>
1.1482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00333

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)OC)O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

>  <Precursor_InChIKey>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C -2.598 3.0 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -3.4641 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 11 14
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@r@HHpSS`AFRRGQQJIZYKJmdjuA@qA@@@@ !BWrfUDGx?b@KWoWx?u?rHo]^}u{u~Ox`Bu?sW@ha}_`CWoX`Bb@I~@@

>  <Molecule Name>
BTM00334

>  <Molecule Name 2>
BTM00334

>  <InChI>
InChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)20-21(16,17)18)14(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18)

>  <InChiKey>
ZWXJDELIUOMUOH-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)OC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O6S

>  <Major_Isotope_Mass>
308.035459

>  <ALogP>
2.5576

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00334

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)OC)O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

>  <Precursor_InChIKey>
DXGLGDHPHMLXJC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAr@NRLFJ\`qDfUuefvZLmz@BjjjZH@@ !BrKuH@g{_rKwHoW{_rKuH@kx@rCuH?Gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM00335

>  <Molecule Name 2>
BTM00335

>  <InChI>
InChI=1S/C12H13BrO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
JXGQMTXMLLENJP-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C(C=C1)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13BrO7

>  <Major_Isotope_Mass>
347.984465

>  <ALogP>
0.6362

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00335

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZFGOTFRPZRKDS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)Br

>  <Precursor_InChI>
InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

>  <Precursor_InChIKey>
GZFGOTFRPZRKDS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.9523

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 N 0.866 3.9999 0.0 0 CHG=1
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaIBEDuYpRu[tFHKDUKnrJJIJIPqJFYQLeGLDEESUUMD@@ !B_dAH@i_|rKu~`Gz@R@IH@i_|e?r~@L`}Usu~PD`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00336

>  <Molecule Name 2>
BTM00336

>  <InChI>
InChI=1S/C12H11Br2NO9/c13-4-1-3(15(21)22)2-5(14)9(4)23-12-8(18)6(16)7(17)10(24-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
VFPQWDAVEGJCPJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br2NO9

>  <Major_Isotope_Mass>
470.880055

>  <ALogP>
1.8936

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00336

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.8479

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Br 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`sBEDtZso@qNA@lQT~{HhhdheHXrTDEDlp@@ !BbGu~Ox`BuwvH_Xa}upI~Ox`BbOss^KQxuwvHoWx@

>  <Molecule Name>
BTM00337

>  <Molecule Name 2>
BTM00337

>  <InChI>
InChI=1S/C6H3Br2NO6S/c7-4-1-3(9(10)11)2-5(8)6(4)15-16(12,13)14/h1-2H,(H,12,13,14)

>  <InChiKey>
WMPZWQSFVIQTDW-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OS(O)(=O)=O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H3Br2NO6S

>  <Major_Isotope_Mass>
374.804782

>  <ALogP>
3.303

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00337

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.8479

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 N 8.6602 4.5 0.0 0 CHG=1
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 9.5262 3.9999 0.0 0
M  V30 13 O 8.6602 5.4999 0.0 0 CHG=-1
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foIIBINSlfcQsM]w`qNADiMvQQQZIZHqJJ[IJJVLEAAEMULuTuL@@@ !B_c~Ho]^}bOq~Owx?bGwWo]]}b@KW@gx?bGvH?Gx?bGwWoXa}_c~H@gx?bGvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM00338

>  <Molecule Name 2>
BTM00338

>  <InChI>
InChI=1S/C16H19BrN4O9S/c17-8-3-7(21(29)30)4-11(14(8)25)31-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
ABSSZMXZYZIVDJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C(=C1)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19BrN4O9S

>  <Major_Isotope_Mass>
522.005611

>  <ALogP>
0.1302

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00338

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.8479

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 N 7.7942 3.75 0.0 0 CHG=1
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0 CHG=-1
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRILDMOLcbKGDbemgo`LQ`HDqMI\{HhhihdUEBhildhiYqIMUUTuSMUMSH@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?b@I~Oxb}u{vHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00339

>  <Molecule Name 2>
BTM00339

>  <InChI>
InChI=1S/C16H20Br2N4O9S/c17-6-3-9(22(30)31)14(12(18)13(6)26)32-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,6-8,14,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
PHRULROTOOWKKT-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(=C(O)C(C1)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br2N4O9S

>  <Major_Isotope_Mass>
601.931773

>  <ALogP>
-0.8396

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00339

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Br)Br)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WBHYZUAQCSHXCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.8479

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 O 5.1961 -1.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 -3.0 0.0 0
M  V30 18 C 6.9282 -1.5 0.0 0
M  V30 19 O 7.7942 0.0 0.0 0
M  V30 20 O 5.1961 -3.5 0.0 0
M  V30 21 O 6.9282 -3.5 0.0 0
M  V30 22 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@j@BTdkSdyKTEYdTTTrfaTTrb}FejfjjijAAB@ !Bb@JH_Wx@bOq~O}_|b@JH_]^}_`Cp@g{_bGwW__A}bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM00340

>  <Molecule Name 2>
BTM00340

>  <InChI>
InChI=1S/C11H13IO10/c1-2(8(16)17)3(12)10(20)22-11-6(15)4(13)5(14)7(21-11)9(18)19/h4-7,11,13-15H,1H3,(H,16,17)(H,18,19)/b3-2-

>  <InChiKey>
ZARUFPAMZVTGKD-IHWYPQMZSA-N

>  <SMILES>
C(/C(=C(/C(O)=O)\C)/I)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13IO10

>  <Major_Isotope_Mass>
431.955345

>  <ALogP>
-1.0851

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00340

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\C)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H5IO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2-

>  <Precursor_InChIKey>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_Major_Isotope_Mass>
255.9232

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@j@BTEKSdyKTEYdTTTLJbTTrb}FejZjjijAAB@ !Bu{wW?Gx?u{u~@Ha}u{vH@gx?bGwp@g{_bGwW__A}bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM00341

>  <Molecule Name 2>
BTM00341

>  <InChI>
InChI=1S/C11H13IO10/c1-2(3(12)8(16)17)10(20)22-11-6(15)4(13)5(14)7(21-11)9(18)19/h4-7,11,13-15H,1H3,(H,16,17)(H,18,19)/b3-2-

>  <InChiKey>
XPPLYJYLBDHZNU-IHWYPQMZSA-N

>  <SMILES>
C(/C(=C(/C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)\C)/I)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13IO10

>  <Major_Isotope_Mass>
431.955345

>  <ALogP>
-1.0851

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00341

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\C)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H5IO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2-

>  <Precursor_InChIKey>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_Major_Isotope_Mass>
255.9232

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 O 6.0621 0.9999 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJ`JJUNpkLbbbfTqeKUMLDH` !B_`CW@h`B_`CW_Xa}_`CW?Gx?bOsW_Wx?u?p

>  <Molecule Name>
BTM00342

>  <Molecule Name 2>
BTM00342

>  <InChI>
InChI=1S/C7H8INO5/c1-3(7(13)14)5(8)6(12)9-2-4(10)11/h2H2,1H3,(H,9,12)(H,10,11)(H,13,14)/b5-3-

>  <InChiKey>
ICCHPNRDNQAJRB-HYXAFXHYSA-N

>  <SMILES>
C(/C(=C(/C(O)=O)\C)/I)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8INO5

>  <Major_Isotope_Mass>
312.94472

>  <ALogP>
-0.1195

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00342

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\C)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H5IO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2-

>  <Precursor_InChIKey>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_Major_Isotope_Mass>
255.9232

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJ`IJaNpkLbbbaaReKTuLDH` !B_c~H_]]}_c~H@m\B_c}~@M]}upKW_Wx?u?p

>  <Molecule Name>
BTM00343

>  <Molecule Name 2>
BTM00343

>  <InChI>
InChI=1S/C7H8INO5/c1-3(5(8)7(13)14)6(12)9-2-4(10)11/h2H2,1H3,(H,9,12)(H,10,11)(H,13,14)/b5-3-

>  <InChiKey>
CFMQZVOOMFXIHD-HYXAFXHYSA-N

>  <SMILES>
C(/C(=C(/C(=O)NCC(O)=O)\C)/I)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8INO5

>  <Major_Isotope_Mass>
312.94472

>  <ALogP>
-0.1195

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00343

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\C)/I)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H5IO4/c1-2(4(7)8)3(6)5(9)10/h1H3,(H,7,8)(H,9,10)/b3-2-

>  <Precursor_InChIKey>
FSMPQFVUIACEKI-IHWYPQMZSA-N

>  <Precursor_Major_Isotope_Mass>
255.9232

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.1773 -2.0773 0.0 0
M  V30 2 C 7.8655 -0.6101 0.0 0
M  V30 3 C 8.8692 0.5046 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 8.1192 1.8036 0.0 0
M  V30 6 C 10.3692 0.5046 0.0 0
M  V30 7 C 6.6519 1.4917 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 8.8692 3.1026 0.0 0
M  V30 10 C 11.1192 1.8036 0.0 0
M  V30 11 O 5.5372 2.4954 0.0 0
M  V30 12 O 3.8971 0.0 0.0 0
M  V30 13 C 5.1961 -2.2499 0.0 0
M  V30 14 C 10.3692 3.1026 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 O 6.4951 -2.9999 0.0 0
M  V30 17 C 3.8971 -3.0 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 2.598 -2.25 0.0 0
M  V30 20 O 3.8971 -4.5 0.0 0
M  V30 21 O 1.299 1.5 0.0 0
M  V30 22 O 0.0 -0.75 0.0 0
M  V30 23 O 1.299 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 5 7
M  V30 24 1 10 14
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fns@H@@Ju{IZmrJJJIIQESSJHcIVBehJAhjjZb@@ !Bza|`iYNg_g?p_Lrg_w{po_B}iQ?}|Kvw|Gq?_grw_wz}|Kvwo[]||G}~_wx

>  <Molecule Name>
BTM00344

>  <Molecule Name 2>
BTM00344

>  <InChI>
InChI=1S/C15H14O8/c16-8-5-3-1-2-4-6(5)9(17)7(8)13-11(19)10(18)12(20)14(23-13)15(21)22/h1-4,7,10-14,18-20H,(H,21,22)

>  <InChiKey>
WLNRYHMOVGQBAI-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)C(C1=O)C3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O8

>  <Major_Isotope_Mass>
322.068867

>  <ALogP>
-0.9882

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00344

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHKAJLSKXBADFT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)CC1=O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2

>  <Precursor_InChIKey>
UHKAJLSKXBADFT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0367

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 Cl 5.1961 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAI@BZLzMV}FBHUDYEEDeEiUDhieDrRRpPTSUUUMD@@ !Bu{wW?Gx?_`CWo]^}bOsW?Gx?_c?WoWx@u?rwoWz@u?rH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00345

>  <Molecule Name 2>
BTM00345

>  <InChI>
InChI=1S/C14H14Cl2O9/c1-23-10-5(2-4(15)3-6(10)16)13(22)25-14-9(19)7(17)8(18)11(24-14)12(20)21/h2-3,7-9,11,14,17-19H,1H3,(H,20,21)

>  <InChiKey>
SGTGCVDHZFMSLA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC)=C(C=C(Cl)C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O9

>  <Major_Isotope_Mass>
396.001487

>  <ALogP>
1.3361

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00345

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUVSCSCAPKFMEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(OC)=C(C=C(Cl)C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)

>  <Precursor_InChIKey>
AUVSCSCAPKFMEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 Cl 6.9282 -0.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`Q@CDuxHHaTQdTTRTVeRcIPPTSTp@@ !BuwwW?Gx?_`CW_]]}b@KW?Gx?_c}~@M^}u?sWoWx?u?p

>  <Molecule Name>
BTM00346

>  <Molecule Name 2>
BTM00346

>  <InChI>
InChI=1S/C10H9Cl2NO4/c1-17-9-6(2-5(11)3-7(9)12)10(16)13-4-8(14)15/h2-3H,4H2,1H3,(H,13,16)(H,14,15)

>  <InChiKey>
OXYKXRMVLYSYKN-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC)=C(C=C(Cl)C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9Cl2NO4

>  <Major_Isotope_Mass>
276.990863

>  <ALogP>
2.3017

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00346

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUVSCSCAPKFMEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(OC)=C(C=C(Cl)C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)

>  <Precursor_InChIKey>
AUVSCSCAPKFMEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 O -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C -1.4894 -2.6159 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleQp@IN@`gMVBdwKMkvxeAbuUUUMMP@@ !BTe@@ciOhO}ERTIOh@HzSzC?QTeARTIOhd~cjXK}~I|reXN?j

>  <Molecule Name>
BTM00347

>  <Molecule Name 2>
BTM00347

>  <InChI>
InChI=1S/C10H14N2O7/c1-3-2-4(12-19-3)11-9-7(15)5(13)6(14)8(18-9)10(16)17/h2,5-9,13-15H,1H3,(H,11,12)(H,16,17)

>  <InChiKey>
XCKXAYDFBSXCGX-UHFFFAOYSA-N

>  <SMILES>
N(C1=NOC(C)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O7

>  <Major_Isotope_Mass>
274.080101

>  <ALogP>
-1.1985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00347

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKPXGNGUVSHWQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=NOC(C)=C1

>  <Precursor_InChI>
InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)

>  <Precursor_InChIKey>
FKPXGNGUVSHWQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
98.04801

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 C 0.0 0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -0.866 3.0 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 16
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}ap@D@EYNRuRYZY]gogWgQZjjjjjZh@@ !BupI~@M]}bOrUDOM{mGnH_Wx@WqY_Eh`Bu?rH@oM{bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM00348

>  <Molecule Name 2>
BTM00348

>  <InChI>
InChI=1S/C14H23NO7/c1-14(5-3-2-4-6-14)13(21)15-11-9(18)7(16)8(17)10(22-11)12(19)20/h7-11,16-18H,2-6H2,1H3,(H,15,21)(H,19,20)

>  <InChiKey>
HQRVLAFOKRHVOR-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)C2(CCCCC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23NO7

>  <Major_Isotope_Mass>
317.147452

>  <ALogP>
-3.0527

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00348

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GDLOOQFSFHLRKT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N)C1(CCCCC1)C

>  <Precursor_InChI>
InChI=1S/C8H15NO/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H2,9,10)

>  <Precursor_InChIKey>
GDLOOQFSFHLRKT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.1153

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 Br 2.598 -2.9999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@I@BRTyNRuAbFqDfYUYv{YXKtXHHjjjfb@@ !B_dAH@i_|rKu~`Gz@R@JW?I_|o`CHOWy@ROq~Wxc|_dCHOT`}U?qH?L`B

>  <Molecule Name>
BTM00349

>  <Molecule Name 2>
BTM00349

>  <InChI>
InChI=1S/C12H12Br2O8/c13-3-2-6(4(14)1-5(3)15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,15-18H,(H,19,20)

>  <InChiKey>
HUFUXELTNIGBHJ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C=C(Br)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Br2O8

>  <Major_Isotope_Mass>
441.889892

>  <ALogP>
1.4994

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00349

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VALXCIRMSIFPFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C=C(Br)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C6H4Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

>  <Precursor_InChIKey>
VALXCIRMSIFPFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 O 8.6602 2.4999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfPWh}GlxLRPQdTTVRrTRbfrRbecNPPEUTsUSTp@@ !BuwwW?Gx?_`CWo]^}_c}~O}]}upKW_]\B_c?W_Xb}uwu~O}\B_c?W_]]}u?sW?Gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM00350

>  <Molecule Name 2>
BTM00350

>  <InChI>
InChI=1S/C16H20BrN3O8S/c17-7-3-11(22)12(4-10(7)21)29-6-9(15(26)19-5-14(24)25)20-13(23)2-1-8(18)16(27)28/h3-4,8-9,21-22H,1-2,5-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
DBCROVJMERYIHW-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C=C(C(O)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20BrN3O8S

>  <Major_Isotope_Mass>
493.015448

>  <ALogP>
-0.3914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00350

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VALXCIRMSIFPFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C=C(Br)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C6H4Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

>  <Precursor_InChIKey>
VALXCIRMSIFPFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 1.732 -1.5 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 2.633 -1.9338 0.0 0
M  V30 6 C 0.831 -1.9338 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 C 2.8555 -2.9088 0.0 0
M  V30 9 C 3.366 -1.2537 0.0 0
M  V30 10 C 0.6085 -2.9088 0.0 0
M  V30 11 C 0.098 -1.2537 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 2.232 -3.6906 0.0 0
M  V30 15 C 3.8111 -3.2035 0.0 0
M  V30 16 C 4.3216 -1.5484 0.0 0
M  V30 17 C 1.232 -3.6906 0.0 0
M  V30 18 C -0.347 -3.2035 0.0 0
M  V30 19 C -0.8575 -1.5484 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 4.5441 -2.5233 0.0 0
M  V30 24 C -1.08 -2.5233 0.0 0
M  V30 25 C 2.598 2.9999 0.0 0
M  V30 26 C 0.866 2.9999 0.0 0
M  V30 27 O -0.866 3.0 0.0 0
M  V30 28 O 3.4641 2.4999 0.0 0
M  V30 29 O 2.598 3.9999 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 15 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 14 17
M  V30 31 1 16 23
M  V30 32 1 19 24
M  V30 33 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghTN@@DL@MBemcklbbbTTTTRbRfNfLU`WcRWUTsUPATDEPUMHP@@ !Bu?q~@M^}}~Jpxgx?v\A[rx[@QLoW_Xb}}Caoff|Zlsa`ff@Z_c~H?Gx?V|mDr}^}bKvHo]_|_c}~Op

>  <Molecule Name>
BTM00351

>  <Molecule Name 2>
BTM00351

>  <InChI>
InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)

>  <InChiKey>
VKZWFMGCAPKSML-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)N(C(NC3C(C(O)C(C(O3)C(O)=O)O)O)=O)C4=C(C=C2)C=CC=C4

>  <Synomyms>
N-[(5H-Dibenzo[b,f]azepin-5-yl)(hydroxy)methylidene]hexopyranuronosylamine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O7

>  <Major_Isotope_Mass>
412.127051

>  <ALogP>
1.0628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00351

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

>  <Precursor_InChIKey>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.0949

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 C 1.299 -4.5 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 2.598 -5.25 0.0 0
M  V30 11 O 2.598 -6.75 0.0 0
M  V30 12 C 3.8971 -7.5 0.0 0
M  V30 13 O 3.8971 -9.0 0.0 0
M  V30 14 C 5.1961 -6.75 0.0 0
M  V30 15 C 5.1961 -9.75 0.0 0
M  V30 16 O 5.1961 -5.25 0.0 0
M  V30 17 C 6.4951 -7.5 0.0 0
M  V30 18 C 5.1961 -11.25 0.0 0
M  V30 19 C 6.4951 -9.0 0.0 0
M  V30 20 O 7.7942 -6.75 0.0 0
M  V30 21 O 3.8971 -12.0 0.0 0
M  V30 22 O 6.4951 -12.0 0.0 0
M  V30 23 O 7.7942 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HT[vRuZdrvnllvrJPTmP@UUUSQ@@@ !B?`BHoC_|BCw~@I^}U?pO@`~}uwpwO_y?upHwoWx@mwu~O}_|MpHHoS^}M{t

>  <Molecule Name>
BTM00352

>  <Molecule Name 2>
BTM00352

>  <InChI>
InChI=1S/C14H16O9/c1-21-13(20)6-2-4-7(5-3-6)22-14-10(17)8(15)9(16)11(23-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

>  <InChiKey>
WICURODMIGPLFS-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.3749

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00352

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXCFILQKKLGQFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OC

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

>  <Precursor_InChIKey>
LXCFILQKKLGQFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBNpBLddNbRrfeUj@BZ@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@`

>  <Molecule Name>
BTM00353

>  <Molecule Name 2>
BTM00353

>  <InChI>
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

>  <InChiKey>
IBEAHXYYSZWGED-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OS(O)(=O)=O)(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
1.0345

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00353

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXCFILQKKLGQFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OC

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

>  <Precursor_InChIKey>
LXCFILQKKLGQFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 2.4999 0.0 0
M  V30 2 C 0.866 2.9999 0.0 0
M  V30 3 C 1.732 2.5 0.0 0
M  V30 4 C 0.866 3.9999 0.0 0
M  V30 5 N 1.732 1.4999 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 4.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 4.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 10
M  V30 30 1 15 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkaq@BASVZ}gADBbLbbbRfabRJbTTrbYIwfc``h@`jjjf``@@ !Boc~Ho]]}bOr~O{x??`BHo]]}r@Hw@gy@bGw^@I_|_c~H__@B_m~Ho]]}|GvH@g{__c}~@Hb}bKt

>  <Molecule Name>
BTM00354

>  <Molecule Name 2>
BTM00354

>  <InChI>
InChI=1S/C19H19Cl2NO7/c20-10-5-3-6-11(21)13(10)22-12-7-2-1-4-9(12)8-28-19-16(25)14(23)15(24)17(29-19)18(26)27/h1-7,14-17,19,22-25H,8H2,(H,26,27)

>  <InChiKey>
IZJPRWVGLJVCAD-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC=2C(=CC=CC2)COC3OC(C(O)=O)C(C(C3O)O)O)C(Cl)=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H19Cl2NO7

>  <Major_Isotope_Mass>
443.053857

>  <ALogP>
2.9693

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00354

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HFLGAAAKRFLWLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC=2C(=CC=CC2)CO)C(Cl)=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H11Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-7,16-17H,8H2

>  <Precursor_InChIKey>
HFLGAAAKRFLWLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.0217

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 2.4999 0.0 0
M  V30 2 C 0.866 2.9999 0.0 0
M  V30 3 C 1.732 2.5 0.0 0
M  V30 4 C 0.866 3.9999 0.0 0
M  V30 5 N 1.732 1.4999 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 4.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 4.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 S 0.0 -0.5 0.0 0
M  V30 19 O -0.4999 0.366 0.0 0
M  V30 20 O 0.4999 -1.366 0.0 0
M  V30 21 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 7 10
M  V30 22 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`S@BASdhH`TQDHrJJIJZFIHjQdg^``h@`iX@@@ !B`P@w`db|U?vA@HD@wc|w`db|E{wpWSy_MpK~Ot`}Uwtw@`ox}KaW_P

>  <Molecule Name>
BTM00355

>  <Molecule Name 2>
BTM00355

>  <InChI>
InChI=1S/C13H11Cl2NO4S/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-20-21(17,18)19/h1-7,16H,8H2,(H,17,18,19)

>  <InChiKey>
RDOIRJZOIJTUOT-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC=2C(=CC=CC2)COS(O)(=O)=O)C(Cl)=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H11Cl2NO4S

>  <Major_Isotope_Mass>
346.978584

>  <ALogP>
4.5652

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00355

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HFLGAAAKRFLWLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC=2C(=CC=CC2)CO)C(Cl)=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H11Cl2NO/c14-10-5-3-6-11(15)13(10)16-12-7-2-1-4-9(12)8-17/h1-7,16-17H,8H2

>  <Precursor_InChIKey>
HFLGAAAKRFLWLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.0217

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Cl 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 2.598 -2.9999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 3.4641 -3.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BJL{IZmADRbDfYUYvV~VB|fBBJjjjZH@@ !BUsu~wy\BrKuWOU\}R@JW@i_|o`CHOU\}R@I~Wxc|epI~PL`}RCuW?Dc|rOp

>  <Molecule Name>
BTM00356

>  <Molecule Name 2>
BTM00356

>  <InChI>
InChI=1S/C13H14Cl2O8/c1-21-6-3-7(5(15)2-4(6)14)22-13-10(18)8(16)9(17)11(23-13)12(19)20/h2-3,8-11,13,16-18H,1H3,(H,19,20)

>  <InChiKey>
GQYUWKQAXWXARP-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Cl2O8

>  <Major_Isotope_Mass>
368.006573

>  <ALogP>
1.5824

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00356

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTQSMAIBWQQYKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC)C=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3,10H,1H3

>  <Precursor_InChIKey>
PTQSMAIBWQQYKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 O 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 9.0932 9.0 0.0 0
M  V30 9 C 9.0932 4.5 0.0 0
M  V30 10 S 10.3923 2.2499 0.0 0
M  V30 11 O 7.7942 3.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVQPTcf^xHbPQdTTRRrrbTTvRTTlXJBBJjifjfi`@@ !BbKu~Ox`Bu{vH_Xa}upJH@h`BbKvHoX`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM00357

>  <Molecule Name 2>
BTM00357

>  <InChI>
InChI=1S/C17H22ClN3O8S/c1-29-12-5-11(22)13(4-8(12)18)30-7-10(16(26)20-6-15(24)25)21-14(23)3-2-9(19)17(27)28/h4-5,9-10,22H,2-3,6-7,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
MCZUUNSBLKBEAS-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC)C=C(O)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22ClN3O8S

>  <Major_Isotope_Mass>
463.081613

>  <ALogP>
-0.2244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00357

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTQSMAIBWQQYKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC)C=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3,10H,1H3

>  <Precursor_InChIKey>
PTQSMAIBWQQYKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 N -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 N -1.0826 -1.7024 0.0 0
M  V30 20 C 0.6386 -2.1636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQp@OI@`gIZldwKMk|lITTmUUUUKU@@@ !BKB\@cduOO}DlI|wO@@zMSs?QKB\lIqLXST|?tWtwRpR_qd}Mqd@

>  <Molecule Name>
BTM00358

>  <Molecule Name 2>
BTM00358

>  <InChI>
InChI=1S/C11H16N2O7/c1-4-5(13-3-12-4)2-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h3,6-9,11,14-16H,2H2,1H3,(H,12,13)(H,17,18)

>  <InChiKey>
BTIAUMPIZUYPRM-UHFFFAOYSA-N

>  <SMILES>
O(CC=1N=CNC1C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16N2O7

>  <Major_Isotope_Mass>
288.095751

>  <ALogP>
-1.4832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00358

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AXJZCJSXNZZMDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=1N=CNC1C

>  <Precursor_InChI>
InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
AXJZCJSXNZZMDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
112.0636

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 N -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 N -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMB`NVDp`BLddNTRdjmUKT@@ !BVzQlJF^SdDwOTf^S_g?oZn~eTv^eH@

>  <Molecule Name>
BTM00359

>  <Molecule Name 2>
BTM00359

>  <InChI>
InChI=1S/C5H8N2O4S/c1-4-5(7-3-6-4)2-11-12(8,9)10/h3H,2H2,1H3,(H,6,7)(H,8,9,10)

>  <InChiKey>
OXQDAEUSIDETMK-UHFFFAOYSA-N

>  <SMILES>
O(CC=1N=CNC1C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H8N2O4S

>  <Major_Isotope_Mass>
192.020478

>  <ALogP>
0.1127

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00359

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AXJZCJSXNZZMDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=1N=CNC1C

>  <Precursor_InChI>
InChI=1S/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
AXJZCJSXNZZMDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
112.0636

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Br 3.4641 0.5 0.0 0
M  V30 4 Br 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@K@JLEkpXiAbHqLXfQRFYQJJYQF]UMUUTu@@@ !B_`AJDD@iu?sWoWx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00360

>  <Molecule Name 2>
BTM00360

>  <InChI>
InChI=1S/C8H9Br3O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

>  <InChiKey>
MRDQNUMUFFGFSA-UHFFFAOYSA-N

>  <SMILES>
O(C(C(Br)(Br)Br)=O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9Br3O8

>  <Major_Isotope_Mass>
469.784754

>  <ALogP>
0.2576

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00360

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIONYIKHPASLHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(Br)(Br)Br)=O

>  <Precursor_InChI>
InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
QIONYIKHPASLHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.7526

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8301 0.866 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Br 5.1961 0.4999 0.0 0
M  V30 4 Br 4.8301 -0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLpFjUCDSDsDrJPsIRjZf@@ !Buwvt^?M{u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM00361

>  <Molecule Name 2>
BTM00361

>  <InChI>
InChI=1S/C4H4Br3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

>  <InChiKey>
YKXXLFFCLKWPMB-UHFFFAOYSA-N

>  <SMILES>
C(C(Br)(Br)Br)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H4Br3NO3

>  <Major_Isotope_Mass>
350.774129

>  <ALogP>
1.2232

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00361

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIONYIKHPASLHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(Br)(Br)Br)=O

>  <Precursor_InChI>
InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
QIONYIKHPASLHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.7526

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 O 5.1961 -1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 O 6.0621 0.9999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 -3.0 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 O 7.7942 0.0 0.0 0
M  V30 19 O 5.1961 -3.5 0.0 0
M  V30 20 O 6.9282 -3.5 0.0 0
M  V30 21 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTEIUhirTFIdTTVTTJbfTS`uMSUUTu@@@ !B_dAH@i_|_dCHoU\}R@I~Wy_|o`CHOTc|_e~H?Gy@rCuHOU\BR@KH?@

>  <Molecule Name>
BTM00362

>  <Molecule Name 2>
BTM00362

>  <InChI>
InChI=1S/C10H13BrO10/c11-2(1-3(12)13)9(19)21-10-6(16)4(14)5(15)7(20-10)8(17)18/h2,4-7,10,14-16H,1H2,(H,12,13)(H,17,18)

>  <InChiKey>
BQKXMUZVLAMMCW-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(Br)CC(O)=O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13BrO10

>  <Major_Isotope_Mass>
371.969209

>  <ALogP>
-1.5153

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00362

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Br)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTxIUhirTFIdTTQfTRbfTS`uMMUUTu@@@ !B_e}WO\b}_e~W?D`B_dCHoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00363

>  <Molecule Name 2>
BTM00363

>  <InChI>
InChI=1S/C10H13BrO10/c11-2(8(16)17)1-3(12)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h2,4-7,10,13-15H,1H2,(H,16,17)(H,18,19)

>  <InChiKey>
KFFFXRHOTYGNJF-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C(Br)CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13BrO10

>  <Major_Isotope_Mass>
371.969209

>  <ALogP>
-1.5153

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00363

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Br)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.7942 -1.9999 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pj@I^FsfcNBwj}`BLdTRbTLRafrRbeeUMTtsUSTp@@ !BbGwW_Wx?b@KW@m]}bGvH_]]}_`A~Ox`BupKW@h`B_`CW_Wx@upJH?M]}bGu~@Gx?u?q~@M]}

>  <Molecule Name>
BTM00364

>  <Molecule Name 2>
BTM00364

>  <InChI>
InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)

>  <InChiKey>
PWCIUOASSAHGHI-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C(CC(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H21N3O10S

>  <Major_Isotope_Mass>
423.094765

>  <ALogP>
-3.268

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00364

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Br)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`JHYtpqLbbbrbLjZffbJ@@ !B_`CW?Hc|_`CW_Xa}u?q~Oxc|uwu~O}_|

>  <Molecule Name>
BTM00365

>  <Molecule Name 2>
BTM00365

>  <InChI>
InChI=1S/C6H8BrNO5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2H2,(H,8,13)(H,9,10)(H,11,12)

>  <InChiKey>
GZXNBCIBBCLJER-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(Br)CC(O)=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8BrNO5

>  <Major_Isotope_Mass>
252.958584

>  <ALogP>
-0.5497

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00365

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Br)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`AJntpqLbbbLrTjZZfbJ@@ !B_c~H_]]}_c~H@m\B_`CW_]_|uwu~O}\B

>  <Molecule Name>
BTM00366

>  <Molecule Name 2>
BTM00366

>  <InChI>
InChI=1S/C6H8BrNO5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)

>  <InChiKey>
UBBWVHRBNDDYGP-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C(Br)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8BrNO5

>  <Major_Isotope_Mass>
252.958584

>  <ALogP>
-0.5497

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00366

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Br)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
QQWGVQWAEANRTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HIrVkAJdwKMkwOheIruUUUA@U@@@ !Bwwz}U{uH?Da__ktHoU]}R@IHWw{__hA~oT`Bu?pHoU^@o`C~HoB@o`JH

>  <Molecule Name>
BTM00367

>  <Molecule Name 2>
BTM00367

>  <InChI>
InChI=1S/C13H16O9/c1-20-5-2-3-7(6(14)4-5)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
YVWCLHWNUUGQPP-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O9

>  <Major_Isotope_Mass>
316.079432

>  <ALogP>
-0.1412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00367

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(O)=C(O)C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 22 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HIrVkAJdwKMkwNxeIruUUUA@U@@@ !B_`@w_@a|BKu~@OA|M?pHoHb}_`A~@Gx?BGrH_]^}B@I~_yz?mstwoWx?

>  <Molecule Name>
BTM00368

>  <Molecule Name 2>
BTM00368

>  <InChI>
InChI=1S/C13H16O9/c1-20-5-2-3-6(14)7(4-5)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
QIUGFIOYZBGSMG-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O9

>  <Major_Isotope_Mass>
316.079432

>  <ALogP>
-0.1412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00368

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(O)=C(O)C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -1.299 -4.4999 0.0 0
M  V30 14 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\F`HSBDpBLddNbbrrzmPPE@@@ !Bu@^Kaw]||Krw__y?]pKp?W\CurMwOG]|mpL

>  <Molecule Name>
BTM00369

>  <Molecule Name 2>
BTM00369

>  <InChI>
InChI=1S/C7H8O6S/c1-12-5-2-3-6(8)7(4-5)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)

>  <InChiKey>
AJEBSOLHCLQEQU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(OS(O)(=O)=O)=C(O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O6S

>  <Major_Isotope_Mass>
220.004159

>  <ALogP>
1.2682

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00369

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(O)=C(O)C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
JXZABYGWFNGNLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 -1.9999 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 O 0.0 -3.4999 0.0 0
M  V30 14 C 1.732 -3.5 0.0 0
M  V30 15 C 0.0 -4.4999 0.0 0
M  V30 16 O 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -4.5 0.0 0
M  V30 18 C -0.866 -4.9999 0.0 0
M  V30 19 C 0.866 -4.9999 0.0 0
M  V30 20 O 2.598 -5.0 0.0 0
M  V30 21 O -1.732 -4.4999 0.0 0
M  V30 22 O -0.866 -5.9999 0.0 0
M  V30 23 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@ART[vRuZCDrJIJYQFIQSJJc@i`@ijjjfb@@ !BrKu~wt`BrKwHoT`B_e?Ho\b}UsuH@kx@rCuH@gy_bOq~PL`}RCuW@d`BrOp

>  <Molecule Name>
BTM00370

>  <Molecule Name 2>
BTM00370

>  <InChI>
InChI=1S/C13H13BrO9/c14-4-1-2-6(5(3-4)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,(H,18,19)(H,20,21)

>  <InChiKey>
HGJNVMUHAMEJHU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)Br)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13BrO9

>  <Major_Isotope_Mass>
391.974294

>  <ALogP>
0.1225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00370

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.9422

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@ART[vRuZCDrJIJYPjIQSJJc@i`@ijjjfb@@ !Bb@JH_Wx@b@JH@gx@bGvH@h`B_c~H__@B_m~Ho]]}|GvH@g{__c}~@Hb}bKt

>  <Molecule Name>
BTM00371

>  <Molecule Name 2>
BTM00371

>  <InChI>
InChI=1S/C13H13BrO9/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,(H,19,20)

>  <InChiKey>
SJKVAOXPPPXNOB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)Br)O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13BrO9

>  <Major_Isotope_Mass>
391.974294

>  <ALogP>
0.1225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00371

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.9422

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 5.1961 -1.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B`EF[\LSHhdieBeJZ@Bfi`@@ !Bu{wW?Gx?u{wWoWx?upKWo]^}_`CW@gx@b@KW@`

>  <Molecule Name>
BTM00372

>  <Molecule Name 2>
BTM00372

>  <InChI>
InChI=1S/C9H8BrNO4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)

>  <InChiKey>
MLEJEEMJARTMHI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)Br)O)C(=O)NCC(O)=O

>  <Synomyms>
5-Bromo-2-hydroxyhippuric acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8BrNO4

>  <Major_Isotope_Mass>
272.96367

>  <ALogP>
1.0881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00372

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
IEJOONSLOGAXNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.9422

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 I 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`kAQBjsHhhdheJhieDrWhpPTUUUMD@@ !Bu{wW?Gx?_`CWo]^}u?sW?Gx?_c~w_Wz@u?rH?K_|uwu~`Gx@_c?W?M_|

>  <Molecule Name>
BTM00373

>  <Molecule Name 2>
BTM00373

>  <InChI>
InChI=1S/C12H11ClI2O7/c13-4-1-3(14)2-5(15)9(4)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
HUQQHTUJLORVSY-UHFFFAOYSA-N

>  <SMILES>
IC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(Cl)C=C(I)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11ClI2O7

>  <Major_Isotope_Mass>
555.828276

>  <ALogP>
2.0908

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00373

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(Cl)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3ClI2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
379.7961

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 6.0 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 O 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\EXrHDDYEDeEeeDhildhiYSd@QUULuTuL@@@ !B_`CW@h`B_`A~@M_|b@JH?Gx@bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00374

>  <Molecule Name 2>
BTM00374

>  <InChI>
InChI=1S/C16H19ClIN3O7S/c17-8-3-7(18)4-11(14(8)25)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
LNBOSLXZQJSCDU-UHFFFAOYSA-N

>  <SMILES>
C=1(C(O)=C(Cl)C=C(I)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClIN3O7S

>  <Major_Isotope_Mass>
558.967697

>  <ALogP>
0.3702

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00374

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(Cl)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3ClI2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
379.7961

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 I 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQWhJQsO\EYPHyVJbLbbTTRrLRbfrRbecASUUUULuTuL`@@ !Bu{wW?Gx?u{vHo]^}u?q~Oxc|_c?WoXb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM00375

>  <Molecule Name 2>
BTM00375

>  <InChI>
InChI=1S/C16H20ClI2N3O7S/c17-12-13(26)6(18)3-7(19)14(12)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
GAYGHVUTONJCIY-UHFFFAOYSA-N

>  <SMILES>
IC1C(O)=C(Cl)C(C(I)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClI2N3O7S

>  <Major_Isotope_Mass>
686.879995

>  <ALogP>
-0.3231

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00375

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(Cl)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3ClI2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
379.7961

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 I 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\EXpHEDZkLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_c?WoXb}upI~Ox`B_c?WoXb}bKvHoXc|bKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00376

>  <Molecule Name 2>
BTM00376

>  <InChI>
InChI=1S/C16H20ClI2N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
AHELUTVVNYDNOQ-UHFFFAOYSA-N

>  <SMILES>
IC1=C(O)C(Cl)C=C(I)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClI2N3O7S

>  <Major_Isotope_Mass>
686.879995

>  <ALogP>
-1.0851

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00376

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(Cl)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3ClI2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
VWNMRWQDRVTTTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
379.7961

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwIr@B\mOA`}Glx@cIEEeEDhdidUeEKOYijhI`ZJfi`@@ !Bo]\@_`KWOwxBbKwW@Gz}bOsWOw{|bC}~?Hb}u{wWoX`@_kvHOwxBbOrH@Gx@_kvH?M_|bKvH@Gx

>  <Molecule Name>
BTM00377

>  <Molecule Name 2>
BTM00377

>  <InChI>
InChI=1S/C17H22N4O7S/c18-11(16(26)27)6-7-13(22)21-12(15(25)19-8-14(23)24)9-29-17(28)20-10-4-2-1-3-5-10/h1-5,11-12H,6-9,18H2,(H,19,25)(H,20,28)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
AHZIULKUXPNXTA-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22N4O7S

>  <Major_Isotope_Mass>
426.12092

>  <ALogP>
-1.1036

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00377

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGTNSSLYPYDJGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)N=C=O

>  <Precursor_InChI>
InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

>  <Precursor_InChIKey>
DGTNSSLYPYDJGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0371

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.7564 -3.7785 0.0 0
M  V30 2 C 4.0234 -3.0984 0.0 0
M  V30 3 N 4.2459 -2.1234 0.0 0
M  V30 4 N 3.0678 -3.3931 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 C 5.2208 -1.9009 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 5.6547 -0.9999 0.0 0
M  V30 10 C 5.7841 -2.7272 0.0 0
M  V30 11 C 4.2459 0.1234 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 5.2208 -0.099 0.0 0
M  V30 15 C 6.6519 -0.9252 0.0 0
M  V30 16 C 6.7813 -2.6524 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 7.2152 -1.7515 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 12 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 11 14
M  V30 32 1 13 17
M  V30 33 1 16 18
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTA@@DL@DbnmckglbbfbbbTVNrbTTrbTlLB|bFVZh@``BjjjZP`@@ !BupI~@M]}lNKwxh[@QLoYpEoKlsa`ffBZ}Caoff~ZQLm[rvBZQBl`fed_QLmoIPPkXAiYGuf_QlADrtSK

>  <Molecule Name>
BTM00378

>  <Molecule Name 2>
BTM00378

>  <InChI>
InChI=1S/C21H20N2O8/c22-21(29)23-13-4-2-1-3-10(13)5-6-11-9-12(7-8-14(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)

>  <InChiKey>
RCHUZFNSBQUWSY-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(N(C=3C(C=C2)=CC=CC3)C(=O)N)C=C1)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
1.1989

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00378

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VPZIYMMSJFWLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(N(C=3C(C=C2)=CC=CC3)C(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)

>  <Precursor_InChIKey>
VPZIYMMSJFWLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 2.598 -2.25 0.0 0
M  V30 4 N 3.8971 0.0 0.0 0
M  V30 5 C 3.9495 -2.9008 0.0 0
M  V30 6 C 1.2466 -2.9008 0.0 0
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 4.2833 -4.3632 0.0 0
M  V30 9 C 5.0491 -1.8805 0.0 0
M  V30 10 C 0.9128 -4.3632 0.0 0
M  V30 11 C 0.147 -1.8805 0.0 0
M  V30 12 O 5.1961 2.25 0.0 0
M  V30 13 C 2.598 2.2499 0.0 0
M  V30 14 C 3.348 -5.5359 0.0 0
M  V30 15 C 5.7166 -4.8053 0.0 0
M  V30 16 C 6.4824 -2.3226 0.0 0
M  V30 17 C 1.848 -5.5359 0.0 0
M  V30 18 C -0.5205 -4.8053 0.0 0
M  V30 19 C -1.2863 -2.3226 0.0 0
M  V30 20 C 5.1961 3.7499 0.0 0
M  V30 21 O 1.299 1.4999 0.0 0
M  V30 22 C 2.598 3.75 0.0 0
M  V30 23 C 6.8162 -3.785 0.0 0
M  V30 24 C -1.62 -3.785 0.0 0
M  V30 25 C 6.4951 4.4999 0.0 0
M  V30 26 C 3.8971 4.5 0.0 0
M  V30 27 O 1.299 4.5 0.0 0
M  V30 28 O 8.2496 -4.2272 0.0 0
M  V30 29 O 7.7942 3.7499 0.0 0
M  V30 30 O 6.4951 5.9999 0.0 0
M  V30 31 O 3.8971 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 15 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 14 17
M  V30 32 1 16 23
M  V30 33 1 19 24
M  V30 34 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTA@@DL@MBemckglbbbTTTTRbRfNfVblB|ZRzjfZj@J``jBjZP`@@ !BupI~@M^}lNKwxgx?alADr}g@V|oW_Xb}lsa`ffBZ}Caoff~Z_c~H?Gx?QLm[r}^}bKvHoVBZupI~Owx?

>  <Molecule Name>
BTM00379

>  <Molecule Name 2>
BTM00379

>  <InChI>
InChI=1S/C21H20N2O8/c24-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)23(14)21(30)22-19-17(27)15(25)16(26)18(31-19)20(28)29/h1-9,15-19,24-27H,(H,22,30)(H,28,29)

>  <InChiKey>
AYQCOJBYVRCWQG-UHFFFAOYSA-N

>  <SMILES>
OC1=CC2=C(N(C=3C(C=C2)=CC=CC3)C(=O)NC4C(C(O)C(C(O4)C(O)=O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
1.0502

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00379

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VPZIYMMSJFWLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(N(C=3C(C=C2)=CC=CC3)C(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)

>  <Precursor_InChIKey>
VPZIYMMSJFWLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 1.5 0.0 0
M  V30 2 C 7.7942 2.25 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 N 9.0932 4.5 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 N 6.4951 0.0 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 F 6.4951 6.0 0.0 0
M  V30 12 C 5.1961 3.75 0.0 0
M  V30 13 C 5.1961 -0.7499 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 3.8971 1.5 0.0 0
M  V30 16 C 11.6913 4.5 0.0 0
M  V30 17 C 10.3923 6.75 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 8.5442 -2.049 0.0 0
M  V30 20 C 9.2942 -0.75 0.0 0
M  V30 21 O 2.598 2.25 0.0 0
M  V30 22 N 11.6913 6.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 12.9903 6.75 0.0 0
M  V30 25 O 2.598 -2.25 0.0 0
M  V30 26 O 1.299 0.0 0.0 0
M  V30 27 C 12.9903 8.25 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 O -1.299 0.0 0.0 0
M  V30 30 C 0.0 -2.2499 0.0 0
M  V30 31 C -2.598 -0.7499 0.0 0
M  V30 32 O 1.299 -3.0 0.0 0
M  V30 33 C -1.299 -2.9999 0.0 0
M  V30 34 C -3.8971 0.0 0.0 0
M  V30 35 C -2.598 -2.2499 0.0 0
M  V30 36 O -1.299 -4.4999 0.0 0
M  V30 37 O -3.8971 1.5 0.0 0
M  V30 38 O -5.1961 -0.7499 0.0 0
M  V30 39 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 8 12
M  V30 40 1 15 18
M  V30 41 1 17 22
M  V30 42 1 19 20
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]\ID@BFJbaicolRZVPHaRPrJJJJJJIHjIZjKZIQSJKcQrHJiKHEFBHjJjZZfjjjfbj@@@ !B_`BH@m\BbGu~@M]}_`BH?Gx?bOsW?M\B_c?W?Ha}bGu~@GwW?M]~@Gx?u?rH_Wx@u{vH?M_|mwu~`M\BbOrw?M]}_hC~@Gx?upKW?@

>  <Molecule Name>
BTM00380

>  <Molecule Name 2>
BTM00380

>  <InChI>
InChI=1S/C25H29ClFN3O9/c1-2-28-5-7-29(8-6-28)17-14(27)9-12-16(15(17)26)30(11-3-4-11)10-13(18(12)31)24(37)39-25-21(34)19(32)20(33)22(38-25)23(35)36/h9-11,19-22,25,32-34H,2-8H2,1H3,(H,35,36)

>  <InChiKey>
OIEGEGQOXIIIBI-UHFFFAOYSA-N

>  <SMILES>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCN(CC4)CC)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H29ClFN3O9

>  <Major_Isotope_Mass>
569.157635

>  <ALogP>
0.8835

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00380

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNRYPTFEBRZZAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCN(CC4)CC)C(O)=O

>  <Precursor_InChI>
InChI=1S/C19H21ClFN3O3/c1-2-22-5-7-23(8-6-22)17-14(21)9-12-16(15(17)20)24(11-3-4-11)10-13(18(12)25)19(26)27/h9-11H,2-8H2,1H3,(H,26,27)

>  <Precursor_InChIKey>
JNRYPTFEBRZZAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1255

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 10.3923 2.2499 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 N 11.6913 4.4999 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 N 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 F 9.0932 6.0 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 7.7942 -0.7499 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 14.2894 4.4999 0.0 0
M  V30 17 C 12.9903 6.7499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 11.1423 -2.049 0.0 0
M  V30 20 C 11.8923 -0.75 0.0 0
M  V30 21 O 5.1961 2.25 0.0 0
M  V30 22 N 14.2894 5.9999 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 15.5884 6.7499 0.0 0
M  V30 25 O 5.1961 -2.25 0.0 0
M  V30 26 N 3.8971 0.0 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 12
M  V30 32 1 15 18
M  V30 33 1 17 22
M  V30 34 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodRBD@BFJibakg`HaRPrJJJJJJIHjIZjKYScQrHJiKJBHjJjZZfjXj@@@ !B_`BH@m\BbGu~@M]}_`BH?Gx?bOsW@m_|_c?W@ha}bGu~@GwW?M]~@Gx?u?rH_Wx@u{vH@m_|u{u~O}_|

>  <Molecule Name>
BTM00381

>  <Molecule Name 2>
BTM00381

>  <InChI>
InChI=1S/C21H24ClFN4O4/c1-2-25-5-7-26(8-6-25)19-15(23)9-13-18(17(19)22)27(12-3-4-12)11-14(20(13)30)21(31)24-10-16(28)29/h9,11-12H,2-8,10H2,1H3,(H,24,31)(H,28,29)

>  <InChiKey>
YQQTVMUQOBLPAU-UHFFFAOYSA-N

>  <SMILES>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCN(CC4)CC)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24ClFN4O4

>  <Major_Isotope_Mass>
450.147011

>  <ALogP>
1.8491

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00381

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNRYPTFEBRZZAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCN(CC4)CC)C(O)=O

>  <Precursor_InChI>
InChI=1S/C19H21ClFN3O3/c1-2-22-5-7-23(8-6-22)17-14(21)9-12-16(15(17)20)24(11-3-4-11)10-13(18(12)25)19(26)27/h9-11H,2-8H2,1H3,(H,26,27)

>  <Precursor_InChIKey>
JNRYPTFEBRZZAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1255

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -7.5 0.0 0
M  V30 2 O 3.1471 -6.2009 0.0 0
M  V30 3 O 4.6471 -8.799 0.0 0
M  V30 4 N 5.1961 -6.75 0.0 0
M  V30 5 C 2.598 -8.25 0.0 0
M  V30 6 C 5.1961 -5.25 0.0 0
M  V30 7 C 6.4951 -4.5 0.0 0
M  V30 8 C 3.8971 -4.5 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 O 6.4951 0.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 N 2.598 -0.75 0.0 0
M  V30 17 O 7.7942 -2.25 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 O 9.0932 1.4999 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C 9.0932 -4.5 0.0 0
M  V30 26 C 10.3923 -2.25 0.0 0
M  V30 27 O 11.6913 0.0 0.0 0
M  V30 28 O 7.7942 -5.25 0.0 0
M  V30 29 O 10.3923 -5.25 0.0 0
M  V30 30 O 11.6913 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 10 11
M  V30 31 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgQJ@L^``pRkv^x@cIIChdlhdhdhhicEIUYkT@EUUUUTtP@@ !Be\~_Elb}_dA~Wu\}rKu~ww{_rKu~W|b}UsuH@i\Bo`CHOU\}ROq~Wxc|epI~Wwy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM00382

>  <Molecule Name 2>
BTM00382

>  <InChI>
InChI=1S/C18H28N2O9S/c1-9(2)19-8-12(10-4-6-11(7-5-10)20-30(3,26)27)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h4-7,9,12-16,18-23H,8H2,1-3H3,(H,24,25)

>  <InChiKey>
ZWLGUFRHAKSWIC-UHFFFAOYSA-N

>  <SMILES>
S(=O)(C)(=O)NC1=CC=C(C(OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H28N2O9S

>  <Major_Isotope_Mass>
448.151551

>  <ALogP>
-1.6957

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00382

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

>  <Precursor_InChIKey>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1194

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 2.5 0.0 0
M  V30 2 O 7.9282 2.4999 0.0 0
M  V30 3 O 5.9282 2.5 0.0 0
M  V30 4 N 6.9282 1.4999 0.0 0 VAL=4
M  V30 5 C 6.9282 3.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 7.7942 0.9999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 9.5262 1.0 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 -0.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 10.3923 1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 O 8.6602 -1.4999 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 O 10.3923 2.5 0.0 0
M  V30 23 O 11.2583 1.0 0.0 0
M  V30 24 O 10.3923 -0.4999 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 N 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.866 1.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 13 17
M  V30 31 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgQJ@LK`bSlu[tX@cIICMEDdhmLeEhthXOdkUAPUETuUTP@@ !BPA[JKwx@u{wW?Hc|_`CWoXb}_`CW?M_|b@KW@h`Bu{vHoWx@_`CW@gx?b@JH@gx@u{wW?M^}upI~Op

>  <Molecule Name>
BTM00383

>  <Molecule Name 2>
BTM00383

>  <InChI>
InChI=1S/C18H29N2O9S/c1-9(2)19-8-12(21)10-4-6-11(7-5-10)20(30(3,27)28)17-15(24)13(22)14(23)16(29-17)18(25)26/h4-7,9,12-17,19-24H,8H2,1-3H3,(H,25,26)

>  <InChiKey>
YTCZFKVYPSXSDC-UHFFFAOYSA-N

>  <SMILES>
S(=O)(C)(=O)[NH](C1=CC=C(C(O)CNC(C)C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N2O9S

>  <Major_Isotope_Mass>
449.159377

>  <ALogP>
-2.0019

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00383

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

>  <Precursor_InChIKey>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1194

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 1.4999 0.0 0
M  V30 2 O 4.9951 1.4999 0.0 0
M  V30 3 O 7.9951 1.4999 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 6.4951 2.9999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 -4.4999 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 5.1961 -5.25 0.0 0
M  V30 16 C 1.299 1.5 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 N 5.1961 -6.75 0.0 0
M  V30 19 S 6.4951 -7.5 0.0 0
M  V30 20 O 5.7451 -8.799 0.0 0
M  V30 21 O 7.2451 -6.2009 0.0 0
M  V30 22 C 7.7942 -8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmPq@EQ`cALe@DIBLddNbbRRtQTagKUPPQUKDJT@@ !BPA[JK}]}_`A~O}]}bKu~O}\BbOsW_]]}bKwW@hc|_c?W_]\B|wbt^M]}

>  <Molecule Name>
BTM00384

>  <Molecule Name 2>
BTM00384

>  <InChI>
InChI=1S/C12H20N2O6S2/c1-9(2)13-8-12(20-22(17,18)19)10-4-6-11(7-5-10)14-21(3,15)16/h4-7,9,12-14H,8H2,1-3H3,(H,17,18,19)

>  <InChiKey>
AKDFLDIJURUYKF-UHFFFAOYSA-N

>  <SMILES>
S(=O)(C)(=O)NC1=CC=C(C(OS(O)(=O)=O)CNC(C)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20N2O6S2

>  <Major_Isotope_Mass>
352.076278

>  <ALogP>
-0.0998

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00384

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(C)(=O)NC1=CC=C(C(O)CNC(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3

>  <Precursor_InChIKey>
ZBMZVLHSJCTVON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1194

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 N 5.1961 1.5 0.0 0 CHG=1
M  V30 3 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`hBH@PkU`ejwlIQrS\kmllvspT\m@AMUUTtP@@ !Buwq~@C\}Mwq~Os\}Msu~Os\}_c?W_C\}?g?W@c^}_`Bw_Wx?upHw@`b}M{wWoP

>  <Molecule Name>
BTM00385

>  <Molecule Name 2>
BTM00385

>  <InChI>
InChI=1S/C13H13NO10/c15-7-8(16)10(11(18)19)23-13(9(7)17)24-12(20)5-1-3-6(4-2-5)14(21)22/h1-4,7-10,13,15-17H,(H,18,19)

>  <InChiKey>
FCLDLYQJZVAYDZ-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=CC=C(C=C1)[N+](=O)[O-])C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13NO10

>  <Major_Isotope_Mass>
343.053946

>  <ALogP>
0.1505

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00385

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0218

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.9999 0.0 0
M  V30 2 N 6.9282 1.4999 0.0 0 CHG=1
M  V30 3 O 6.9282 2.4999 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aQPBHZ@aSoPeGIMrnvmpSP@STp@@ !BbKu~Oxc|bGu~@Hc|bOq~@Hc|_`BHoXc|bKu~Oxc|

>  <Molecule Name>
BTM00386

>  <Molecule Name 2>
BTM00386

>  <InChI>
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)

>  <InChiKey>
XCMUCRMMVDSVEL-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)[N+](=O)[O-])NCC(O)=O

>  <Synomyms>
4-Nitrohippuric acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8N2O5

>  <Major_Isotope_Mass>
224.043321

>  <ALogP>
1.1161

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00386

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0218

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 8.6602 2.5 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 1.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 6.0621 3.0 0.0 0
M  V30 23 C 12.1243 -0.4999 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 5.1961 2.4999 0.0 0
M  V30 26 O 6.0621 3.9999 0.0 0
M  V30 27 C 11.6243 -1.366 0.0 0
M  V30 28 C 12.9903 -0.9999 0.0 0
M  V30 29 C 12.6243 0.366 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\NH@NKKjC@aio`P@`haDRDcHQHQDcDIDQHRHRAcsJjZ`fAhjfji`@@ !Br@NwW_ABesq^@L`Cmuu^@LcBHS~WOOABesqHOT`}W`BwWUx@HS~WOI\|r@NwW[]]W`CpPhrGRsmAOy\|W`BwWP

>  <Molecule Name>
BTM00387

>  <Molecule Name 2>
BTM00387

>  <InChI>
InChI=1S/C22H31N3O7S/c1-22(2,3)14-6-4-13(5-7-14)17(26)12-33-11-16(20(30)24-10-19(28)29)25-18(27)9-8-15(23)21(31)32/h4-7,15-16H,8-12,23H2,1-3H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
FKUGASZGIWPDQA-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)C1=CC=C(C(C)(C)C)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O7S

>  <Major_Isotope_Mass>
481.188271

>  <ALogP>
0.0925

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00387

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LTHPBRNHHJIQME-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(=O)C1=CC=C(C(C)(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3

>  <Precursor_InChIKey>
LTHPBRNHHJIQME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.0811

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 I -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmAVBkLbbbRbTJTtrbYHJXHJJfjih`@@ !BuwvW?Cy__`CW_U]}u?sW?K{_oc~woWz@bKwW?Hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00388

>  <Molecule Name 2>
BTM00388

>  <InChI>
InChI=1S/C13H12I2O8/c14-5-1-4(3-16)2-6(15)10(5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-3,7-9,11,13,17-19H,(H,20,21)

>  <InChiKey>
ZAYFWFHFNCPAIU-UHFFFAOYSA-N

>  <SMILES>
IC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(I)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O8

>  <Major_Isotope_Mass>
549.862163

>  <ALogP>
1.0584

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00388

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 I 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBt{\Js``ZsHhhdheHVfBBbVP@@ !B|OvAOxb|]swp?Pc}Msq~_pb||GpKvERx]swp_P

>  <Molecule Name>
BTM00389

>  <Molecule Name 2>
BTM00389

>  <InChI>
InChI=1S/C7H4I2O5S/c8-5-1-4(3-10)2-6(9)7(5)14-15(11,12)13/h1-3H,(H,11,12,13)

>  <InChiKey>
ATEHYNGSZYZYEB-UHFFFAOYSA-N

>  <SMILES>
IC1=C(OS(O)(=O)=O)C(I)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4I2O5S

>  <Major_Isotope_Mass>
453.78689

>  <ALogP>
2.4678

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00389

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVSPTcf^xJs`QdTTVbVVbTTvRTTlXJBBJZifjfi`@@ !Bu?sWoWx@_c?W@m\Buwu~@Gx@upJH?M]}upI~O}]}bKwW_Wx?upI~O}]}uwwW@m\B_c}~@M]}_c?W@`

>  <Molecule Name>
BTM00390

>  <Molecule Name 2>
BTM00390

>  <InChI>
InChI=1S/C17H20IN3O8S/c18-9-3-8(6-22)4-12(15(9)26)30-7-11(16(27)20-5-14(24)25)21-13(23)2-1-10(19)17(28)29/h3-4,6,10-11,26H,1-2,5,7,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
FKYJQEBQUCYFNB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(O)C(I)=CC(=C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20IN3O8S

>  <Major_Isotope_Mass>
553.001584

>  <ALogP>
-0.6622

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00390

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 I 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvRt\sW]xJq`PJlrJJJZIEJYQSYIQRsdijjjfifjfid@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?upI~O}]}bKwW@gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}\B

>  <Molecule Name>
BTM00391

>  <Molecule Name 2>
BTM00391

>  <InChI>
InChI=1S/C17H21I2N3O8S/c18-8-3-7(5-23)15(13(19)14(8)27)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,8-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
IVXRMVVTBRRSKI-UHFFFAOYSA-N

>  <SMILES>
IC1C(O)=C(I)C(C(=C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21I2N3O8S

>  <Major_Isotope_Mass>
680.913882

>  <ALogP>
-1.0798

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00391

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=C(O)C(I)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
WHLUEIMENHLCMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 0.0 -2.25 0.0 0
M  V30 11 C 1.299 -4.5 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 2.598 -5.25 0.0 0
M  V30 17 C 7.7942 -2.25 0.0 0
M  V30 18 C 5.7451 -4.299 0.0 0
M  V30 19 C 7.2452 -4.299 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -2.598 -5.25 0.0 0
M  V30 24 O -2.598 -0.75 0.0 0
M  V30 25 C -3.8971 -3.0 0.0 0
M  V30 26 C -2.598 -6.75 0.0 0
M  V30 27 C -3.8971 -4.5 0.0 0
M  V30 28 O -5.1961 -2.25 0.0 0
M  V30 29 O -1.299 -7.5 0.0 0
M  V30 30 O -3.8971 -7.5 0.0 0
M  V30 31 O -5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 16
M  V30 32 1 14 17
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPI@@@DIBnmckglbbTTTRRVdRgTTrbt|lBFVZ`jBhjjjjZJ@@@ !B_c~H_]^}b@KW?Gx?bGu~@Gx@u{wWoXc|b@KW?Gx?_`A@Elho_`BwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00392

>  <Molecule Name 2>
BTM00392

>  <InChI>
InChI=1S/C22H30O9/c1-11-8-12(10-22(2,3)9-11)29-20(28)13-6-4-5-7-14(13)30-21-17(25)15(23)16(24)18(31-21)19(26)27/h4-7,11-12,15-18,21,23-25H,8-10H2,1-3H3,(H,26,27)

>  <InChiKey>
AVKCJMBRNVARSD-UHFFFAOYSA-N

>  <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30O9

>  <Major_Isotope_Mass>
438.188983

>  <ALogP>
1.2866

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00392

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSSJONWNBBTCMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(CC(C)(C)C1)OC(=O)C2=C(O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3

>  <Precursor_InChIKey>
WSSJONWNBBTCMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.1568

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 16
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Qp@DX@Jr\ejdrlrkO_NoNbuPTEQTtP@@ !BupKW_Wx@_c~H?Hb}uwvH_Wx@_c}~Oxc|u?rH@m]}bGu~@Gx@_c~H?Hc|

>  <Molecule Name>
BTM00393

>  <Molecule Name 2>
BTM00393

>  <InChI>
InChI=1S/C13H16N2O7/c16-7-8(17)10(12(19)20)22-11(9(7)18)15-13(21)14-6-4-2-1-3-5-6/h1-5,7-11,16-18H,(H,19,20)(H2,14,15,21)

>  <InChiKey>
NXDPXSFVKJRKAL-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC1=CC=CC=C1)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16N2O7

>  <Major_Isotope_Mass>
312.095751

>  <ALogP>
-0.7723

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00393

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LUBJCRLGQSPQNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NC1=CC=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)

>  <Precursor_InChIKey>
LUBJCRLGQSPQNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0636

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@H@@HIrVkYR[efu{WDjJVjjjh@J@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@U?qW?Gx@U?p

>  <Molecule Name>
BTM00394

>  <Molecule Name 2>
BTM00394

>  <InChI>
InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)

>  <InChiKey>
KCWGTTYNHQOGSJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
4-Hydroxyphenyl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O8

>  <Major_Isotope_Mass>
286.068867

>  <ALogP>
-0.3796

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00394

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

>  <Precursor_InChIKey>
QIGBRXMKCJKVMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.0367

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqK@GIvrUhyfn{pQA@cTQdTTTRfVtrbfrRbegESTtuUSMUMSH@@ !B_c~H_]^}b@I~O}\B_c~HoXb}u{wWoX`B_c~HoWx@b@KW?Hc|_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM00395

>  <Molecule Name 2>
BTM00395

>  <InChI>
InChI=1S/C16H17Cl2N3O9S/c17-9-11(25)10(18)14(13(27)12(9)26)31-4-6(15(28)20-3-8(23)24)21-7(22)2-1-5(19)16(29)30/h5-6,26H,1-4,19H2,(H,20,28)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
RQUHTKQMAMDGKP-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)O)Cl)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl2N3O9S

>  <Major_Isotope_Mass>
497.006255

>  <ALogP>
-2.5306

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00395

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NFCYFTDUSTZLCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=C(C(C=C1Cl)=O)O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H2Cl2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,11H

>  <Precursor_InChIKey>
NFCYFTDUSTZLCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.938

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqK@GIvrUhyfn{pQA@cTQdTTTRfVtrbfrRbegEPQEEUSMUMS@@@ !B_c~H_]^}b@I~O}\B_c~HoXb}u{wWoX`B_c~HoWx@b@KW?Hc|_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM00396

>  <Molecule Name 2>
BTM00396

>  <InChI>
InChI=1S/C16H19Cl2N3O9S/c17-9-11(25)10(18)14(13(27)12(9)26)31-4-6(15(28)20-3-8(23)24)21-7(22)2-1-5(19)16(29)30/h5-6,25-27H,1-4,19H2,(H,20,28)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
WHHLQODAIFBSES-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O9S

>  <Major_Isotope_Mass>
499.021906

>  <ALogP>
-0.4606

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00396

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NFCYFTDUSTZLCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=C(C(C=C1Cl)=O)O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H2Cl2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,11H

>  <Precursor_InChIKey>
NFCYFTDUSTZLCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.938

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O 2.598 -2.9999 0.0 0
M  V30 12 O 4.3301 -2.9999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 1.732 -3.5 0.0 0
M  V30 15 C 6.0621 -1.9999 0.0 0
M  V30 16 C 5.1961 -0.4999 0.0 0
M  V30 17 O 1.732 -4.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 0.866 -5.0 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C 0.0 -3.5 0.0 0
M  V30 24 C 6.9282 -0.4999 0.0 0
M  V30 25 C 0.866 -6.0 0.0 0
M  V30 26 C 0.0 -4.5 0.0 0
M  V30 27 O -0.866 -3.0 0.0 0
M  V30 28 O 1.732 -6.5 0.0 0
M  V30 29 O 0.0 -6.5 0.0 0
M  V30 30 O -0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 20 24
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PIH@BEM@jemck`LQIfU]gfUY{yXDrzZf``bf`hJbihH@@ !BU?sWOWx@_m}W?E_|RKu~@Gz@U?qW?H`BusuHoWx@?k}W@h`Bb@KWoWz@Mwu~@G{_UpKW@hb}u{wWoP

>  <Molecule Name>
BTM00397

>  <Molecule Name 2>
BTM00397

>  <InChI>
InChI=1S/C20H19BrO9/c1-28-13-8-12(10(7-11(13)21)14(22)9-5-3-2-4-6-9)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h2-8,15-18,20,23-25H,1H3,(H,26,27)

>  <InChiKey>
JQNFTWYLOYTTFJ-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C(=O)C2=CC=CC=C2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H19BrO9

>  <Major_Isotope_Mass>
482.021244

>  <ALogP>
2.1514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00397

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUHNPDOXVFJYCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C(=O)C2=CC=CC=C2)C(O)=CC1OC

>  <Precursor_InChI>
InChI=1S/C14H11BrO3/c1-18-13-8-12(16)10(7-11(13)15)14(17)9-5-3-2-4-6-9/h2-8,16H,1H3

>  <Precursor_InChIKey>
QUHNPDOXVFJYCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
305.9891

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 6.4951 1.4999 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.7499 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C 7.7942 2.2499 0.0 0
M  V30 15 C 3.8971 4.5 0.0 0
M  V30 16 C -2.598 -0.7499 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 O 9.0932 1.4999 0.0 0
M  V30 19 C 7.7942 3.7499 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 C 10.3923 2.2499 0.0 0
M  V30 22 O 6.4951 4.5 0.0 0
M  V30 23 C 9.0932 4.4999 0.0 0
M  V30 24 C 11.6913 1.4999 0.0 0
M  V30 25 C 10.3923 3.7499 0.0 0
M  V30 26 O 9.0932 5.9999 0.0 0
M  V30 27 O 11.6913 0.0 0.0 0
M  V30 28 O 12.9903 2.2499 0.0 0
M  V30 29 O 11.6913 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 15
M  V30 30 1 17 20
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@HEFlu{Ndrrrrzwmvrip\mFuAPA@TUUMA@@@ !B_c~H_]^}b@KW?Gx?bGu~@M^}u{w~Oxc|u?q~Oxa}bGvwoWz@bOsW@hc|m?sWoWz@_`A~O}_|u?p

>  <Molecule Name>
BTM00398

>  <Molecule Name 2>
BTM00398

>  <InChI>
InChI=1S/C20H20O9/c21-14-15(22)17(18(24)25)29-20(16(14)23)28-13-9-5-4-8-12(13)19(26)27-10-11-6-2-1-3-7-11/h1-9,14-17,20-23H,10H2,(H,24,25)

>  <InChiKey>
VFZWXQDIPMPRFU-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC1=CC=CC=C1)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9

>  <Major_Isotope_Mass>
404.110732

>  <ALogP>
1.336

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00398

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC1=CC=CC=C1)C2=C(O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

>  <Precursor_InChIKey>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 1.4999 0.0 0
M  V30 12 C 8.6602 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 C 8.6602 5.4999 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpr@NNgZOQ{N@HrQIQQQIQYSUIQRsWjhJHfIjijX@@ !BupJH@m^}bKu~O}_|b@I~O}^}bKwWoXb}u{vHo]_|upI~Oxc|_c~HoXb}b@JH@gx?_`BHoWx?bOp

>  <Molecule Name>
BTM00399

>  <Molecule Name 2>
BTM00399

>  <InChI>
InChI=1S/C19H27N3O6S/c1-11-3-4-12(2)13(7-11)9-29-10-15(18(26)21-8-17(24)25)22-16(23)6-5-14(20)19(27)28/h3-4,7,14-15H,5-6,8-10,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
CMPAEYZWSGWPLV-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C1)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27N3O6S

>  <Major_Isotope_Mass>
425.162057

>  <ALogP>
-0.0079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00399

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PECXPZGFZFGDRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C(CCl)=C1)C)C

>  <Precursor_InChI>
InChI=1S/C9H11Cl/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,6H2,1-2H3

>  <Precursor_InChIKey>
PECXPZGFZFGDRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0549

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 I -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@I@BJtyNRuAVBkLbbbRbTjbfTSI^cAAQUUTtP@@ !BbGvH@gx?_`BH_Xb}u?rH@gx?_c~woWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00400

>  <Molecule Name 2>
BTM00400

>  <InChI>
InChI=1S/C12H12I2O8/c13-4-1-3(15)2-5(14)9(4)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,15-18H,(H,19,20)

>  <InChiKey>
KWHCHXUOPJWIML-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(O)C=C1I)I)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12I2O8

>  <Major_Isotope_Mass>
537.862163

>  <ALogP>
0.9042

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00400

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(O)C=C1I)I

>  <Precursor_InChI>
InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
361.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 I 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@I@BRtyNRuAV\kLbbbtQTRbfTSA^cAAEUUTtP@@ !Bu?sWoWx@_c?W?M_|u{u~@Gx@u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00401

>  <Molecule Name 2>
BTM00401

>  <InChI>
InChI=1S/C12H12I2O8/c13-4-1-3(2-5(14)6(4)15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,15-18H,(H,19,20)

>  <InChiKey>
HIFBZZHWCMUMRG-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1I)I

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12I2O8

>  <Major_Isotope_Mass>
537.862163

>  <ALogP>
0.9042

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00401

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(O)C=C1I)I

>  <Precursor_InChI>
InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
361.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfRWh}GlxJs`QdTTVbQTRbfrRbecAPPQUTsUSTp@@ !Bb@JHoWx@_c~H?Hc|bKu~@Gx@b@JHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00402

>  <Molecule Name 2>
BTM00402

>  <InChI>
InChI=1S/C16H20IN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,21,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
ZDTUYRPDGTUTCK-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(O)C=C1I)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20IN3O8S

>  <Major_Isotope_Mass>
541.001584

>  <ALogP>
-0.689

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00402

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(O)C=C1I)I

>  <Precursor_InChI>
InChI=1S/C6H4I2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
TXLWEPPRCDCHRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
361.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Br 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qAbHqDf{YYmgUjfjjjZ`@@ !B_`BH?M_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00403

>  <Molecule Name 2>
BTM00403

>  <InChI>
InChI=1S/C8H10Br2O8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
QPTIGSOETDKIIQ-UHFFFAOYSA-N

>  <SMILES>
BrC(Br)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10Br2O8

>  <Major_Isotope_Mass>
391.874241

>  <ALogP>
-0.414

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00403

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIEILFNCEFEENQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(Br)C(=O)O

>  <Precursor_InChI>
InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
SIEILFNCEFEENQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Br 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYCDSDR[mZijX@@ !Buwu~O}_|_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00404

>  <Molecule Name 2>
BTM00404

>  <InChI>
InChI=1S/C4H5Br2NO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
SPWNIUCRQLFNGF-UHFFFAOYSA-N

>  <SMILES>
BrC(Br)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5Br2NO3

>  <Major_Isotope_Mass>
272.863617

>  <ALogP>
0.5516

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00404

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIEILFNCEFEENQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(Br)C(=O)O

>  <Precursor_InChI>
InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
SIEILFNCEFEENQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.2499 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 O 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 9.0932 6.0 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 7.7942 6.75 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 N 11.6913 0.0 0.0 0
M  V30 16 C 6.4951 6.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 O 5.1961 6.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 3.8971 6.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopJ@ANWbp\cf^x@cIEEhhdeEieddiiYkuMAPSCUUMS@@@ !BuwvHo[x?u?rH?Gx@ewvHo_x@epKw?Hc|u?rH?O]}?`BHo_x@U?rH?Hc|u{vHoXb}?`B~Oxc|?`BHoP

>  <Molecule Name>
BTM00405

>  <Molecule Name 2>
BTM00405

>  <InChI>
InChI=1S/C18H23N3O8S/c1-29-11-4-2-10(3-5-11)18(28)30-9-13(16(25)20-8-15(23)24)21-14(22)7-6-12(19)17(26)27/h2-5,12-13H,6-9,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
DFYYTHCSCLSSLM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)OC)C(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N3O8S

>  <Major_Isotope_Mass>
441.120586

>  <ALogP>
-1.1225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00405

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MXMOTZIXVICDSD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)OC)C(=O)Cl

>  <Precursor_InChI>
InChI=1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3

>  <Precursor_InChIKey>
MXMOTZIXVICDSD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0134

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 Br 0.866 4.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzCDUbYEEDeDhhUCLhfRcfBBbijjfb@@ !BUsu~wy_|rKuWOU\}R@I~Wy\BepJ~@L`}rKuWOTc|_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00406

>  <Molecule Name 2>
BTM00406

>  <InChI>
InChI=1S/C13H12Br2O9/c14-3-1-4(11(19)20)9(5(15)2-3)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
MFRKKQDRPVZJLT-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Br)Br)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O9

>  <Major_Isotope_Mass>
469.884806

>  <ALogP>
0.8709

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00406

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Br)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 Br 5.1961 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzCDebYEEEheJheELhfBcfBBIjjjfb@@ !B_c~H_]^}b@I~Owx?bGwWo]^}b@I~Oxa}|@I~wxb}uwwp_X`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00407

>  <Molecule Name 2>
BTM00407

>  <InChI>
InChI=1S/C13H12Br2O9/c14-3-1-4(6(16)5(15)2-3)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
RQYIETPVWGKVKI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Br)Br)O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O9

>  <Major_Isotope_Mass>
469.884806

>  <ALogP>
0.8709

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00407

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Br)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 Br 6.9282 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pLRVIdTTVbTjTXJBBIjX@@ !Bu?sWoWx@_c?W?M_|uwu~@Gx@_c?W@m]}u?q~@M]}

>  <Molecule Name>
BTM00408

>  <Molecule Name 2>
BTM00408

>  <InChI>
InChI=1S/C9H7Br2NO4/c10-4-1-5(8(15)6(11)2-4)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
YOPAFZBYAPGWOU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Br)Br)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Br2NO4

>  <Major_Isotope_Mass>
350.874182

>  <ALogP>
1.8365

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00408

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Br)Br)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
BFBZHSOXKROMBG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 N 0.866 3.9999 0.0 0 CHG=1
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaIBEDuYpRu[tDPJHUKnrJJIJIPqJFYQLeGLDEESUUMD@@ !B_dAH@i_|rKu~`Gz@R@IH@i_|e?r~@L`}Usu~PD`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00409

>  <Molecule Name 2>
BTM00409

>  <InChI>
InChI=1S/C12H11Cl2NO9/c13-4-1-3(15(21)22)2-5(14)9(4)23-12-8(18)6(16)7(17)10(24-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
SRLABTRHACGFCB-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl2NO9

>  <Major_Isotope_Mass>
382.981086

>  <ALogP>
1.7256

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00409

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.9489

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`sBEDtZso@bNA@haT~{HhhdheHXrTDEDlp@@ !BbGu~Ox`BuwvH_Xa}upI~Ox`BbOss^KQxuwvHoWx@

>  <Molecule Name>
BTM00410

>  <Molecule Name 2>
BTM00410

>  <InChI>
InChI=1S/C6H3Cl2NO6S/c7-4-1-3(9(10)11)2-5(8)6(4)15-16(12,13)14/h1-2H,(H,12,13,14)

>  <InChiKey>
LXKQPFWRAAYRQP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OS(O)(=O)=O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H3Cl2NO6S

>  <Major_Isotope_Mass>
286.905813

>  <ALogP>
3.135

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00410

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.9489

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 N 8.6602 4.5 0.0 0 CHG=1
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 9.5262 3.9999 0.0 0
M  V30 13 O 8.6602 5.4999 0.0 0 CHG=-1
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foIIBINSlfcQsM]w`bNADiMvQQQZIZHqJJ[IJJVLEAAEMULuTuL@@@ !B_c~Ho]^}bOq~Owx?bGwWo]]}b@KW@gx?bGvH?Gx?bGwWoXa}_c~H@gx?bGvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM00411

>  <Molecule Name 2>
BTM00411

>  <InChI>
InChI=1S/C16H19ClN4O9S/c17-8-3-7(21(29)30)4-11(14(8)25)31-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
MSUCMMXFWVARRM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClN4O9S

>  <Major_Isotope_Mass>
478.056127

>  <ALogP>
0.0462

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00411

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.9489

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 N 7.7942 3.75 0.0 0 CHG=1
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0 CHG=-1
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRILDMOLcbKGDbemgo`Ha`HDbMI\{HhhihdUEBhildhiYqIMUUTuSMUMSH@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?b@I~Oxb}u{vHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00412

>  <Molecule Name 2>
BTM00412

>  <InChI>
InChI=1S/C16H20Cl2N4O9S/c17-6-3-9(22(30)31)14(12(18)13(6)26)32-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,6-8,14,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
ZLTWFWTWVSURON-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(=C(O)C(C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl2N4O9S

>  <Major_Isotope_Mass>
514.032805

>  <ALogP>
-1.0681

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00412

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C(=C1)Cl)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
PXSGFTWBZNPNIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.9489

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@BRTyNRuADILrjvmvrpWhpPQUUUMD@@ !BUsu~Wu_|rKuWOU\}R@IW?I_|o`CHOU\}ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM00413

>  <Molecule Name 2>
BTM00413

>  <InChI>
InChI=1S/C13H15ClO8/c1-20-5-2-3-7(6(14)4-5)21-13-10(17)8(15)9(16)11(22-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
CZXMNXUOUAYBKA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(OC)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO8

>  <Major_Isotope_Mass>
334.045545

>  <ALogP>
0.6632

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00413

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNVRRKLFFYSLGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(OC)C=CC1O

>  <Precursor_InChI>
InChI=1S/C7H7ClO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

>  <Precursor_InChIKey>
GNVRRKLFFYSLGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0134

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\JPBe]LHc`aIfUVma``bV`@@ !BbOq~@Ha}u?rH?Hc|_`BHoXa}raA@J]_|bOp

>  <Molecule Name>
BTM00414

>  <Molecule Name 2>
BTM00414

>  <InChI>
InChI=1S/C7H7ClO5S/c1-12-5-2-3-7(6(8)4-5)13-14(9,10)11/h2-4H,1H3,(H,9,10,11)

>  <InChiKey>
IVZMITLZZBXBCB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(OC)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7ClO5S

>  <Major_Isotope_Mass>
237.970272

>  <ALogP>
2.0726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00414

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNVRRKLFFYSLGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(OC)C=CC1O

>  <Precursor_InChI>
InChI=1S/C7H7ClO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

>  <Precursor_InChIKey>
GNVRRKLFFYSLGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0134

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 5.1961 2.5 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 O 2.598 -2.9999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 15
M  V30 29 1 13 16
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@BBdhykvdsLrjNw[JgF}WkPA@DEUUSPP@@ !B_`BH?M_|bGu~@Gx@u{u~Oxc|bOsW?M_|bGu~@M^}|Oq~wxc|bKwW__A}bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM00415

>  <Molecule Name 2>
BTM00415

>  <InChI>
InChI=1S/C19H18O9/c20-10-6-7-11(13(21)9-4-2-1-3-5-9)12(8-10)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19-20,22-24H,(H,25,26)

>  <InChiKey>
OYEYDOJWNPSJQX-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
0.8972

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00415

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

>  <Precursor_InChIKey>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.2499 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 C 5.1961 -2.2499 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 C 5.1961 -6.7499 0.0 0
M  V30 13 C 7.7942 -6.75 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 6.4951 -7.5 0.0 0
M  V30 16 O 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 O -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.2499 0.0 0
M  V30 25 O -1.299 -4.4999 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.7499 0.0 0
M  V30 28 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 13 15
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@B}DhykvdsLro~rs[JkF]WkPA@@UUUSPP@@ !BoX`?_orHoXa}upA~oXc|bC}~Ow{|bOrH_]^}bC}~_]\Bm}}~o]]}bGvw@m___c}~@Gz}u{wW

>  <Molecule Name>
BTM00416

>  <Molecule Name 2>
BTM00416

>  <InChI>
InChI=1S/C19H18O9/c20-12-8-10(6-7-11(12)13(21)9-4-2-1-3-5-9)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19-20,22-24H,(H,25,26)

>  <InChiKey>
OEEDHNBLFPZAFO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
0.8972

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00416

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=O)C=2C=CC=CC2)C(=CC(=CC1)O)O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H

>  <Precursor_InChIKey>
ZXDDPOHVAMWLBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 N -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpH@INrAANZldjS\lvoZrxeQruUUU@DUP@@ !B_c?WoXa}bOq~Oxa}u{vHoXc|_c}~Owx@bGwW?Hc|_`A~@M_|bOrH?M^}bKt

>  <Molecule Name>
BTM00417

>  <Molecule Name 2>
BTM00417

>  <InChI>
InChI=1S/C12H17N3O8/c1-21-5-3-4(14-12(15-5)22-2)13-10-8(18)6(16)7(17)9(23-10)11(19)20/h3,6-10,16-18H,1-2H3,(H,19,20)(H,13,14,15)

>  <InChiKey>
HUKZLCNMQAXNMI-UHFFFAOYSA-N

>  <SMILES>
O(C1=NC(OC)=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=N1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N3O8

>  <Major_Isotope_Mass>
331.101565

>  <ALogP>
-1.5868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00417

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTJJKHTAZFVJJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=NC(OC)=CC(N)=N1)C

>  <Precursor_InChI>
InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)

>  <Precursor_InChIKey>
LNTJJKHTAZFVJJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
155.0694

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 Br 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 4.3301 3.0 0.0 0
M  V30 13 C 6.0621 3.0 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 4.3301 3.9999 0.0 0
M  V30 17 O 6.9282 2.5 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 4.4999 0.0 0
M  V30 21 C 5.1961 4.4999 0.0 0
M  V30 22 O 6.9282 4.5 0.0 0
M  V30 23 O 2.598 3.9999 0.0 0
M  V30 24 O 3.4641 5.4999 0.0 0
M  V30 25 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAI@BZlxMV}FCDEbYEEDeDhXeLimDrTRpPTUMUUMD@@ !B@m]}upA~Ow{|u?sW_]]}upA~@GxBm}}~@m_|bKwWoXb}mpA~?M___c}~@Gz}u{wW

>  <Molecule Name>
BTM00418

>  <Molecule Name 2>
BTM00418

>  <InChI>
InChI=1S/C14H14Br2O9/c1-23-13(22)4-2-5(15)10(6(16)3-4)24-14-9(19)7(17)8(18)11(25-14)12(20)21/h2-3,7-9,11,14,17-19H,1H3,(H,20,21)

>  <InChiKey>
PDLLYCSRLOJVQA-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC(Br)=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Br2O9

>  <Major_Isotope_Mass>
483.900456

>  <ALogP>
1.3767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00418

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NVGJGYZKXBLIKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC(Br)=C1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

>  <Precursor_InChIKey>
NVGJGYZKXBLIKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
307.8683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 Br 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 6.1961 2.5 0.0 0
M  V30 13 O 4.1961 2.5 0.0 0
M  V30 14 O 5.1961 3.5 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@s@BZMYw`Xg@`VIdTTRTRdL[IPPTRsP@@ !BbKu~Oxc|u{vH_Xa}upI~Ox`BbOss^KQxu{u~@Hb}bOp

>  <Molecule Name>
BTM00419

>  <Molecule Name 2>
BTM00419

>  <InChI>
InChI=1S/C8H6Br2O6S/c1-15-8(11)4-2-5(9)7(6(10)3-4)16-17(12,13)14/h2-3H,1H3,(H,12,13,14)

>  <InChiKey>
PMJWCBHAEKLRAC-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC(Br)=C1OS(O)(=O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H6Br2O6S

>  <Major_Isotope_Mass>
387.825183

>  <ALogP>
2.7861

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00419

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NVGJGYZKXBLIKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC(Br)=C1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

>  <Precursor_InChIKey>
NVGJGYZKXBLIKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
307.8683

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 I 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qAVHkDf{YYmgUjfjjjZ`@@ !B_`BH?M_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00420

>  <Molecule Name 2>
BTM00420

>  <InChI>
InChI=1S/C8H10I2O8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
GRBKKTVAMHAQJI-UHFFFAOYSA-N

>  <SMILES>
IC(I)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10I2O8

>  <Major_Isotope_Mass>
487.846513

>  <ALogP>
0.39

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00420

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.8144

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpI@AFkQfkYKtXJq@QdTRbLRbfrRbeeTuTsUSTp@@ !B_c?W_Xa}u?q~Oxc|uwwW@gx?uwwW_Xa}_c?W?Gx?uwvH_]\Bb@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM00421

>  <Molecule Name 2>
BTM00421

>  <InChI>
InChI=1S/C12H18IN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)

>  <InChiKey>
GVWLGIXGDKUUKR-UHFFFAOYSA-N

>  <SMILES>
C(I)(C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18IN3O8S

>  <Major_Isotope_Mass>
490.985934

>  <ALogP>
-1.6211

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00421

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.8144

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 I 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYBlRlR[mZijX@@ !Buwu~O}_|_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00422

>  <Molecule Name 2>
BTM00422

>  <InChI>
InChI=1S/C4H5I2NO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
PDUWCPQEOTVXFB-UHFFFAOYSA-N

>  <SMILES>
IC(I)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5I2NO3

>  <Major_Isotope_Mass>
368.835889

>  <ALogP>
1.3556

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00422

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
BQAMFNQVNXPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.8144

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmAbBbLbbbRbTJTtrbYHJXHJJfjih`@@ !Bu{wW?Gx?_`CWo]^}u?sW?Gx?_c~woWz@bGwW@hc|m?sW_Wz@_`A~O}_|upH

>  <Molecule Name>
BTM00423

>  <Molecule Name 2>
BTM00423

>  <InChI>
InChI=1S/C13H12BrClO8/c14-5-1-4(3-16)2-6(15)10(5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-3,7-9,11,13,17-19H,(H,20,21)

>  <InChiKey>
XUVLKYPGIFVKEZ-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(Cl)C=C(C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12BrClO8

>  <Major_Isotope_Mass>
409.940407

>  <ALogP>
1.3148

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00423

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBt{\LS``XcHhhdheHVfBBbVP@@ !BupI~@M^}b@KW?M_|bKu~@M^}u{vt^?M{b@KW?@

>  <Molecule Name>
BTM00424

>  <Molecule Name 2>
BTM00424

>  <InChI>
InChI=1S/C7H4BrClO5S/c8-5-1-4(3-10)2-6(9)7(5)14-15(11,12)13/h1-3H,(H,11,12,13)

>  <InChiKey>
NRFRCEZHRSSBPV-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OS(O)(=O)=O)=C(Cl)C=C(C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4BrClO5S

>  <Major_Isotope_Mass>
313.865134

>  <ALogP>
2.7242

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00424

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVSPTcf^xHc`QdTTVbVVbTTvRTTlXJBBJZifjfi`@@ !Bu?sWoWx@_c?W@m\Buwu~@Gx@upJH?M]}upI~O}]}bKwW_Wx?upI~O}]}uwwW@m\B_c}~@M]}_c?W@`

>  <Molecule Name>
BTM00425

>  <Molecule Name 2>
BTM00425

>  <InChI>
InChI=1S/C17H20ClN3O8S/c18-9-3-8(6-22)4-12(15(9)26)30-7-11(16(27)20-5-14(24)25)21-13(23)2-1-10(19)17(28)29/h3-4,6,10-11,26H,1-2,5,7,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
AWZUUAYNSKXIJQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(O)=C(Cl)C=C(C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20ClN3O8S

>  <Major_Isotope_Mass>
461.065963

>  <ALogP>
-0.576

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00425

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVSPTcf^xLS`QdTTVbVVbTTvRTTlXJBBJZifjfi`@@ !B_Xc|bC}~@Gy}bGvH_H`?_c}~@Gy}bGrH@Gz}bGrHOw{|bKvH@Gz}bGrH_H`@_`A~oXc|uwrHoX`@_`

>  <Molecule Name>
BTM00426

>  <Molecule Name 2>
BTM00426

>  <InChI>
InChI=1S/C17H20BrN3O8S/c18-9-3-8(6-22)4-12(15(9)26)30-7-11(16(27)20-5-14(24)25)21-13(23)2-1-10(19)17(28)29/h3-4,6,10-11,26H,1-2,5,7,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
YQBMCDRZKTYFDA-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(C=C(C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20BrN3O8S

>  <Major_Isotope_Mass>
505.015448

>  <ALogP>
-0.492

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00426

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 Cl 5.1961 2.5 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 9.5262 2.9999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvST\sW]xLSdPhHrJJKQYKJIQSYIQRq`jiZijifjfih@@ !BuwwW?Gx?_`CWo]^}u?q~Owx?uwvHo]_|uwwW@gx?uwvHo]]}_c?W@gx?uwwW_]_|u?q~Owx@uwu~O}_|

>  <Molecule Name>
BTM00427

>  <Molecule Name 2>
BTM00427

>  <InChI>
InChI=1S/C17H21BrClN3O8S/c18-8-3-7(5-23)15(13(19)14(8)27)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,8-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
VFBHVILEKCFQJJ-UHFFFAOYSA-N

>  <SMILES>
BrC1C(O)=C(Cl)C(C(=C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21BrClN3O8S

>  <Major_Isotope_Mass>
540.992125

>  <ALogP>
-1.5249

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00427

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvRt\sW]xLQ`PJHrJJJZIEJYQSYIQRsdijjjfifjfid@@ !BbOrHoWx@_c~H?M_|b@JH_Wx@u{u~@M_|bOsWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM00428

>  <Molecule Name 2>
BTM00428

>  <InChI>
InChI=1S/C17H21BrClN3O8S/c18-13-14(27)8(19)3-7(5-23)15(13)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,8-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
NAEQXWHQMIUJOJ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(Cl)C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21BrClN3O8S

>  <Major_Isotope_Mass>
540.992125

>  <ALogP>
-1.5854

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00428

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(Cl)C=C(C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
ITSXSHQWMYYQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@ARUXIZmzCDRYVv_efvZLcf@Bfjjjfb@@ !Bb@JH_Wx@b@JH@gx@bGvH@h`B_c}~@Ha}|@I~wxa}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00429

>  <Molecule Name 2>
BTM00429

>  <InChI>
InChI=1S/C14H15BrO9/c1-22-7-3-2-5(15)4-6(7)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
AXALRSYVELAAJD-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC)C=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15BrO9

>  <Major_Isotope_Mass>
405.989944

>  <ALogP>
0.6283

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00429

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFDUXZIRWBYBAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
JFDUXZIRWBYBAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 5.1961 -1.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@EBd{pLQIe[Y}jL`@ijf@@@ !BbOrH_Wx@bOrH@gx@bGvH?H`B_c}~@Ha}_c?WoXa}

>  <Molecule Name>
BTM00430

>  <Molecule Name 2>
BTM00430

>  <InChI>
InChI=1S/C10H10BrNO4/c1-16-8-3-2-6(11)4-7(8)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
UKSFRNXINDLMJV-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC)C=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10BrNO4

>  <Major_Isotope_Mass>
286.97932

>  <ALogP>
1.5939

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00430

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFDUXZIRWBYBAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
JFDUXZIRWBYBAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Br 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@BJmENR`qIXfQQQIIPjJYQLDxLDDUUUMD@@ !BUsu~Wu_|rKuWOU\}R@IW?I\Bo`CHOTc|_e~H_Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM00431

>  <Molecule Name 2>
BTM00431

>  <InChI>
InChI=1S/C12H12Br2O7/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
JZAJMLLADRAKLX-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Br2O7

>  <Major_Isotope_Mass>
425.894977

>  <ALogP>
1.2572

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00431

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAXWFCTVSHEODL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C=CC1O)Br)Br

>  <Precursor_InChI>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

>  <Precursor_InChIKey>
FAXWFCTVSHEODL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.8628

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 15.5884 -0.75 0.0 0
M  V30 24 O 14.2894 1.5 0.0 0
M  V30 25 N 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgqq@M^GIpV}WlFHpHrJIJYKQJJ[IJJVTy@DUULuTuL@@@ !BbGvH?Gx?bKvHoXc|_c~HoXa}bOrHoWx@bOrH?M_|_`BHoWx@bOsW?Hb}uwu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00432

>  <Molecule Name 2>
BTM00432

>  <InChI>
InChI=1S/C16H20BrN3O7S/c17-8-1-3-11(21)12(5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-10,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
MEPIILSTJYTFLN-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C=CC1O)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20BrN3O7S

>  <Major_Isotope_Mass>
477.020533

>  <ALogP>
-0.5062

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00432

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAXWFCTVSHEODL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C=CC1O)Br)Br

>  <Precursor_InChI>
InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

>  <Precursor_InChIKey>
FAXWFCTVSHEODL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.8628

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 -2.2499 0.0 0
M  V30 2 C 9.0932 -3.0 0.0 0
M  V30 3 S 10.3923 -2.2499 0.0 0
M  V30 4 C 9.0932 -4.5 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 O 7.7942 -5.2499 0.0 0
M  V30 7 C 10.3923 -5.25 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 10.3923 -6.75 0.0 0
M  V30 10 C 11.6913 -4.5 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 11.6913 -7.5 0.0 0
M  V30 14 C 12.9903 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 7.7942 2.25 0.0 0
M  V30 17 N 10.3923 2.25 0.0 0
M  V30 18 C 12.9903 -6.75 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 11.6913 1.5 0.0 0
M  V30 22 O 14.2894 -7.5 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 12.9903 2.25 0.0 0
M  V30 25 C 15.5884 -6.75 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 12.9903 3.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AD@E@cjODjemgo`Ha@HrJIQZJIIQZYYIJZVVQUSPTDpuUSTp@@@ !B?dAH@e^BRMw~PE\}ROqW@kx_RMw~PI]]MpMH?E^BR@HA_?y@RMw~PE_]ROqH@i]|RMuHw_y@oe}H?Oy@RMt

>  <Molecule Name>
BTM00433

>  <Molecule Name 2>
BTM00433

>  <InChI>
InChI=1S/C19H24ClN3O8S/c1-31-11-4-2-10(3-5-11)16(27)17(20)32-9-13(18(28)22-8-15(25)26)23-14(24)7-6-12(21)19(29)30/h2-5,12-13,17H,6-9,21H2,1H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
KOBBUBLXEJVRBI-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(C(=O)C1=CC=C(OC)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24ClN3O8S

>  <Major_Isotope_Mass>
489.097263

>  <ALogP>
-0.3238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00433

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXWSUMDQCTYAOF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)C(=O)C1=CC=C(OC)C=C1

>  <Precursor_InChI>
InChI=1S/C9H8Cl2O2/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3

>  <Precursor_InChIKey>
YXWSUMDQCTYAOF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
217.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 3.8971 -2.9999 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 C 2.598 -2.2499 0.0 0
M  V30 6 C 3.8971 -4.4999 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 O -1.299 -4.4999 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ar@IZ\gIZ`qDfY]vV[YYstXBBjjjfb@@ !BrKu~wt`BrKuWO\b}R@IH@lb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Dc|

>  <Molecule Name>
BTM00434

>  <Molecule Name 2>
BTM00434

>  <InChI>
InChI=1S/C14H17BrO7/c1-5-4-8(6(2)3-7(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,1-2H3,(H,19,20)

>  <InChiKey>
ZJUWVQOHAPANDU-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C1)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17BrO7

>  <Major_Isotope_Mass>
376.015765

>  <ALogP>
1.736

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00434

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LZKYUWXZSBYMSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=CC(O)=C(C1)C)C

>  <Precursor_InChI>
InChI=1S/C8H9BrO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3

>  <Precursor_InChIKey>
LZKYUWXZSBYMSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.9836

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 Cl 4.3301 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@I@BTEkpXiADLbDfY~V[YLzijjjij@@ !B_dAH@i\B_dCHoU\}R@J~@L`}R@I~Wxc|_dCHOT`}UpIH@dc|

>  <Molecule Name>
BTM00435

>  <Molecule Name 2>
BTM00435

>  <InChI>
InChI=1S/C9H12Cl2O8/c10-1-2(11)8(17)19-9-5(14)3(12)4(13)6(18-9)7(15)16/h2-6,9,12-14H,1H2,(H,15,16)

>  <InChiKey>
ZBSCVLLMBFKHTI-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(Cl)CCl)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12Cl2O8

>  <Major_Isotope_Mass>
317.990923

>  <ALogP>
-0.6989

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00435

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)CCl

>  <Precursor_InChI>
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

>  <Precursor_InChIKey>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 S 7.7942 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 O 7.7942 -1.9999 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@IVZsagEjNXHc@QdRbTQbTTvRTTljijifjfi`@@ !Bb@I~@H`BupJH_Wx@uwvH@ha}_`BH@h`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM00436

>  <Molecule Name 2>
BTM00436

>  <InChI>
InChI=1S/C13H20ClN3O8S/c14-3-8(13(24)25)26-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h6-8H,1-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)

>  <InChiKey>
KXWWHSMMIRGKOU-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20ClN3O8S

>  <Major_Isotope_Mass>
413.065963

>  <ALogP>
-2.3071

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00436

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)CCl

>  <Precursor_InChI>
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

>  <Precursor_InChIKey>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 1.0 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 O 10.3923 -1.5 0.0 0
M  V30 7 S 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@IVZRagEjNXHa`QdTTQRbTTvRTTljZjifjfi`@@ !B_c~H_]]}_c~H?M_|uwwW@m]}_`CW@m\Bb@I~@M]}_`CW@hc|uwvH_Wx@_c?W?Gx@uwt

>  <Molecule Name>
BTM00437

>  <Molecule Name 2>
BTM00437

>  <InChI>
InChI=1S/C13H20ClN3O8S/c14-6(12(22)23)4-26-5-8(11(21)16-3-10(19)20)17-9(18)2-1-7(15)13(24)25/h6-8H,1-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)

>  <InChiKey>
NWGJAGSZFGUFPD-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C(Cl)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20ClN3O8S

>  <Major_Isotope_Mass>
413.065963

>  <ALogP>
-2.3071

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00437

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)CCl

>  <Precursor_InChI>
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

>  <Precursor_InChIKey>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 Cl 6.0621 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLPJJUBHZHRYgvjZihb`@ !B_c?W_Xa}_c?W?Hc|uwwW@gx@uwt

>  <Molecule Name>
BTM00438

>  <Molecule Name 2>
BTM00438

>  <InChI>
InChI=1S/C5H7Cl2NO3/c6-1-3(7)5(11)8-2-4(9)10/h3H,1-2H2,(H,8,11)(H,9,10)

>  <InChiKey>
PNSGTMBSDUVNON-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(Cl)CCl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H7Cl2NO3

>  <Major_Isotope_Mass>
198.980298

>  <ALogP>
0.2667

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00438

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)CCl

>  <Precursor_InChI>
InChI=1S/C3H4Cl2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)

>  <Precursor_InChIKey>
GKFWNPPZHDYVLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -1.299 1.4999 0.0 0
M  V30 2 C 0.0 2.2499 0.0 0
M  V30 3 C 1.299 1.4999 0.0 0
M  V30 4 C 0.0 3.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 1.299 4.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 O -1.299 -4.4999 0.0 0
M  V30 22 O -3.8971 1.5 0.0 0
M  V30 23 O -5.1961 -0.7499 0.0 0
M  V30 24 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 2 14 18
M  V30 26 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAr@BJ|Vk^`bDfYVyUgoe`kQCfBBB`jJf``@@ !BbOq~@Hb}u?rH?Hc|u{vHoWx@_k}W@hc|bOqWo_z@Mwu~@G{_UpKW@h`}U{uWoP

>  <Molecule Name>
BTM00439

>  <Molecule Name 2>
BTM00439

>  <InChI>
InChI=1S/C16H15ClO7/c17-9-6-5-7-3-1-2-4-8(7)13(9)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h1-6,10-12,14,16,18-20H,(H,21,22)

>  <InChiKey>
ORPDIDNJQDSXEI-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)C=CC(=C2OC3OC(C(O)C(O)C3O)C(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15ClO7

>  <Major_Isotope_Mass>
354.050631

>  <ALogP>
1.3332

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00439

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WONRDHPFOHAWOG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)C=CC(=C2O)Cl

>  <Precursor_InChI>
InChI=1S/C10H7ClO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,12H

>  <Precursor_InChIKey>
WONRDHPFOHAWOG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.0185

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 10.3923 4.4999 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpr@NVfXOQ{N@HrQIQQIJJZYEYQRqSjhJBXfjijX@@ !Bu{vHo]\Bb@KWoWx@bKu~@M_|u?rH@m_|bOq~@M^}_`BHoWx@upJH?H`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00440

>  <Molecule Name 2>
BTM00440

>  <InChI>
InChI=1S/C19H27N3O6S/c1-11-3-4-13(7-12(11)2)9-29-10-15(18(26)21-8-17(24)25)22-16(23)6-5-14(20)19(27)28/h3-4,7,14-15H,5-6,8-10,20H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
KWGBRNMEALZCHB-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C=C(C=C1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27N3O6S

>  <Major_Isotope_Mass>
425.162057

>  <ALogP>
-0.0079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00440

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBQRAAXAHIKWRI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C=C(C=C1)CCl)C

>  <Precursor_InChI>
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3

>  <Precursor_InChIKey>
UBQRAAXAHIKWRI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0549

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 N 3.4641 1.5 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 N 8.6602 2.4999 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 3.9641 3.366 0.0 0
M  V30 22 C 2.9641 3.366 0.0 0
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -2.598 0.0 0.0 0
M  V30 32 C -1.732 -1.4999 0.0 0
M  V30 33 O -0.866 -2.9999 0.0 0
M  V30 34 O -2.598 1.0 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 36 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 7 10
M  V30 37 1 13 17
M  V30 38 2 16 18
M  V30 39 1 21 22
M  V30 40 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQ\IH@BK@gFnic`XT\PICHhheDddhmLXiUDhieDqHXEyDUU]}AAQUMUTuUUSQM@@@ !Bu{u~O}_|bKwWo]^}_c~H?M_|u?rHoXb}u{u~@M^}bOsW?Gx?u?q}u?sW_`CWo]_|Mwu~`M\BbOrw?M]}_hC~@Gx?u?sW?@

>  <Molecule Name>
BTM00441

>  <Molecule Name 2>
BTM00441

>  <InChI>
InChI=1S/C23H26FN3O9/c24-13-7-11-14(8-15(13)26-5-3-25-4-6-26)27(10-1-2-10)9-12(16(11)28)22(34)36-23-19(31)17(29)18(30)20(35-23)21(32)33/h7-10,17-20,23,25,29-31H,1-6H2,(H,32,33)

>  <InChiKey>
KHGHUQNIHVSBBO-UHFFFAOYSA-N

>  <SMILES>
C1(N2CCNCC2)=C(F)C=C3C(=C1)N(C4CC4)C=C(C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)C3=O

>  <Synomyms>
1-O-[1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carbonyl]-beta-D-glucopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26FN3O9

>  <Major_Isotope_Mass>
507.165308

>  <ALogP>
-0.6946

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00441

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(N2CCNCC2)=C(F)C=C3C(=C1)N(C4CC4)C=C(C(=O)O)C3=O

>  <Precursor_InChI>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

>  <Precursor_InChIKey>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
331.1332

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 12.9903 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 C 11.6913 1.4999 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 N 12.9903 2.2499 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 C 7.7942 -0.7499 0.0 0
M  V30 12 C 15.5884 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 N 7.7942 2.25 0.0 0
M  V30 15 O 7.7942 -2.2499 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 N 15.5884 3.7499 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 8.5442 5.049 0.0 0
M  V30 22 C 7.0442 5.049 0.0 0
M  V30 23 O 5.1961 -2.25 0.0 0
M  V30 24 N 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 10
M  V30 29 1 13 17
M  V30 30 2 16 18
M  V30 31 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcHR@BVCusU{AHYEEDhddeEicEJeFRLGtRu``hjfjjZfI`@@ !Bu{u~O}\BbKwWo]^}_c~H?M\Bu?rHoXb}u{u~@M^}bOsW?Gx?u?q}upKW_`CWo]\Bu{u~O}_|

>  <Molecule Name>
BTM00442

>  <Molecule Name 2>
BTM00442

>  <InChI>
InChI=1S/C19H21FN4O4/c20-14-7-12-15(8-16(14)23-5-3-21-4-6-23)24(11-1-2-11)10-13(18(12)27)19(28)22-9-17(25)26/h7-8,10-11,21H,1-6,9H2,(H,22,28)(H,25,26)

>  <InChiKey>
URLJINGGMWSGSZ-UHFFFAOYSA-N

>  <SMILES>
C1(N2CCNCC2)=C(F)C=C3C(=C1)N(C4CC4)C=C(C(=O)NCC(O)=O)C3=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H21FN4O4

>  <Major_Isotope_Mass>
388.154683

>  <ALogP>
0.271

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00442

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(N2CCNCC2)=C(F)C=C3C(=C1)N(C4CC4)C=C(C(=O)O)C3=O

>  <Precursor_InChI>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

>  <Precursor_InChIKey>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
331.1332

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 Cl 6.0621 -2.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasQq@BZUXIZmzBHeDYEEDdeJheELhfBcfBBIjjjfb@@ !BbKu~Ox`Bu{vH_Xa}upJH@hc|_`CWo]\B_`CWo]_|_c?W?Gx@u{wWoX`BupKW@`

>  <Molecule Name>
BTM00443

>  <Molecule Name 2>
BTM00443

>  <InChI>
InChI=1S/C13H14Cl2N2O7/c14-4-1-2-6(5(15)3-4)16-13(23)17-11-9(20)7(18)8(19)10(24-11)12(21)22/h1-3,7-11,18-20H,(H,21,22)(H2,16,17,23)

>  <InChiKey>
ONWXTUHGSDTEDH-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(NC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O)C=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Cl2N2O7

>  <Major_Isotope_Mass>
380.017806

>  <ALogP>
0.8113

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00443

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YEEUHNXDHIYZOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(NC(=O)N)C=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C7H6Cl2N2O/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)

>  <Precursor_InChIKey>
YEEUHNXDHIYZOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
203.9857

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -3.8971 0.0 0.0 0
M  V30 2 C -2.598 -0.7499 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C -2.598 -2.2499 0.0 0
M  V30 5 C 0.0 -0.7499 0.0 0
M  V30 6 C -1.299 -2.9999 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C -1.299 -4.4999 0.0 0
M  V30 10 O 1.299 -2.9999 0.0 0
M  V30 11 O 1.299 1.4999 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 C 1.299 -4.5 0.0 0
M  V30 14 O 0.0 -5.2499 0.0 0
M  V30 15 C 2.598 -5.25 0.0 0
M  V30 16 C 0.0 -6.7499 0.0 0
M  V30 17 O 3.8971 -4.5 0.0 0
M  V30 18 C 2.598 -6.75 0.0 0
M  V30 19 C -1.299 -7.4999 0.0 0
M  V30 20 C 1.299 -7.4999 0.0 0
M  V30 21 O 3.8971 -7.5 0.0 0
M  V30 22 O -2.598 -6.7499 0.0 0
M  V30 23 O -1.299 -8.9999 0.0 0
M  V30 24 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@IJuXIZmzCDrJIJIJXqJJYQTYGL@ESUUUMD@@ !BUsu~Wu\BUsuWOU_|_e~W@e\}UswHoY_|_`BWOY_|?e?W_Ky@esuWOT`Be?rW?@

>  <Molecule Name>
BTM00444

>  <Molecule Name 2>
BTM00444

>  <InChI>
InChI=1S/C14H15BrO9/c1-4-2-5(15)3-6(12(19)20)10(4)23-14-9(18)7(16)8(17)11(24-14)13(21)22/h2-3,7-9,11,14,16-18H,1H3,(H,19,20)(H,21,22)

>  <InChiKey>
FJJJKBWYTRXSLT-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C1)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15BrO9

>  <Major_Isotope_Mass>
405.989944

>  <ALogP>
0.8635

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00444

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C(O)=C(C1)C(O)=O)C

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@IJuXIZmzCDrJIJIJUQJJYQTYGL@ESUUUMD@@ !B_c~H_]^}_c}~O}^}bGwWoWx?bOq~Oxa}|@I~wxb}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00445

>  <Molecule Name 2>
BTM00445

>  <InChI>
InChI=1S/C14H15BrO9/c1-4-2-5(15)3-6(7(4)16)13(22)24-14-10(19)8(17)9(18)11(23-14)12(20)21/h2-3,8-11,14,16-19H,1H3,(H,20,21)

>  <InChiKey>
VQRLDBYBFBXWQT-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C(O)=C(C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15BrO9

>  <Major_Isotope_Mass>
405.989944

>  <ALogP>
0.8635

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00445

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C(O)=C(C1)C(O)=O)C

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 7.7942 2.25 0.0 0
M  V30 3 C 6.4951 1.5 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 -2.25 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@MRT{pLSHhdhdiTiQd@ESTp@@ !BupKWoWx@u?sW?Gx@u{u~@M_|upI~O}^}_c~Ho]^}

>  <Molecule Name>
BTM00446

>  <Molecule Name 2>
BTM00446

>  <InChI>
InChI=1S/C10H10BrNO4/c1-5-2-6(11)3-7(9(5)15)10(16)12-4-8(13)14/h2-3,15H,4H2,1H3,(H,12,16)(H,13,14)

>  <InChiKey>
SYPHYJHVSWXVGU-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=C(C(O)=C(C1)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10BrNO4

>  <Major_Isotope_Mass>
286.97932

>  <ALogP>
1.8291

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00446

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(C(O)=C(C1)C(O)=O)C

>  <Precursor_InChI>
InChI=1S/C8H7BrO3/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
YMYKOYICVWKQFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.9578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O 0.0 -1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 O 4.3301 -2.9999 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 C -0.866 -2.0 0.0 0
M  V30 17 O -0.866 0.9999 0.0 0
M  V30 18 C -1.732 -0.5 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0
M  V30 21 C -0.866 -3.0 0.0 0
M  V30 22 C -1.732 -1.5 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C 6.9282 -1.4999 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 O 0.0 -3.5 0.0 0
M  V30 27 O -1.732 -3.5 0.0 0
M  V30 28 O -2.598 -2.0 0.0 0
M  V30 29 C 6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 24 29
M  V30 29 1 7 10
M  V30 30 1 18 22
M  V30 31 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@I@BZlElu{ADBbLbbbRbTLRfbfRTVYJMQg``hjZhJ`ZB@@@ !BUsu~Wu_|rKuWOU\}R@I~Wu_|e?r~@L`}_dAWOT`B_e~H?I_|_m}~PL`}RCuWOU\}U?qH?D`B_m|

>  <Molecule Name>
BTM00447

>  <Molecule Name 2>
BTM00447

>  <InChI>
InChI=1S/C19H16Cl2O8/c20-10-6-9(12(22)8-4-2-1-3-5-8)7-11(21)16(10)28-19-15(25)13(23)14(24)17(29-19)18(26)27/h1-7,13-15,17,19,23-25H,(H,26,27)

>  <InChiKey>
UTQVIROPAJVFAO-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16Cl2O8

>  <Major_Isotope_Mass>
442.022223

>  <ALogP>
2.7482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00447

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

>  <Precursor_InChIKey>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 5.1961 -0.4999 0.0 0
M  V30 19 C 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 7 10
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAS@BZMYpHc`PJHrJJIJIRFNIIdle``hef@@@@@ !Bb@I~@Hb}upJH@h`Bu{u~@Hb}bKvt^?M{upI~Oxc|bGu~@H`Bb@I~@@

>  <Molecule Name>
BTM00448

>  <Molecule Name 2>
BTM00448

>  <InChI>
InChI=1S/C13H8Cl2O5S/c14-10-6-9(12(16)8-4-2-1-3-5-8)7-11(15)13(10)20-21(17,18)19/h1-7H,(H,17,18,19)

>  <InChiKey>
BZDCRFXBKBFDMU-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H8Cl2O5S

>  <Major_Isotope_Mass>
345.94695

>  <ALogP>
4.1576

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00448

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

>  <Precursor_InChIKey>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 8.6602 4.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 9.5262 3.9999 0.0 0
M  V30 13 C 8.6602 5.4999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 7.7942 6.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 9.5262 6.9999 0.0 0
M  V30 20 C 7.7942 7.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 8.6602 7.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\AD@@f`RMJagod\PHc`HrJJKQKQZJIIQZXiJJVLBY]PPQSPTDpuTuL@@@ !B_`CW@hc|u{u~@Gx@upJH?Hc|u{vHoWx@upJH@m\Bu{u~@Gx@_`CW@h`BupKW?Gx@u{u~@M\Bu?sWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM00449

>  <Molecule Name 2>
BTM00449

>  <InChI>
InChI=1S/C23H24ClN3O8S/c24-14-8-13(20(31)12-4-2-1-3-5-12)9-17(21(14)32)36-11-16(22(33)26-10-19(29)30)27-18(28)7-6-15(25)23(34)35/h1-5,8-9,15-16,32H,6-7,10-11,25H2,(H,26,33)(H,27,28)(H,29,30)(H,34,35)

>  <InChiKey>
ADSJPALAFSEQPO-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H24ClN3O8S

>  <Major_Isotope_Mass>
537.097263

>  <ALogP>
0.9414

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00449

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

>  <Precursor_InChIKey>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 1.4999 0.0 0
M  V30 15 C 9.5262 2.9999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 10.3923 2.4999 0.0 0
M  V30 19 C 9.5262 3.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 4.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 2 8 10
M  V30 38 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\AL@OJhRKBao`\RPHa`HDbLbbbfbQTTtRbRfQVTTlxdzvfjjjZ`fAhjZfP@@ !BOwz}uwvH@m\?_`JHOwz}uwvH@Gz}b@JH@h`?_`A~oXb}bKwW@h`?_`JHOwx?_kvH@Gz}bKwW@h`Bb@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM00450

>  <Molecule Name 2>
BTM00450

>  <InChI>
InChI=1S/C23H25Cl2N3O8S/c24-13-8-12(19(32)11-4-2-1-3-5-11)21(18(25)20(13)33)37-10-15(22(34)27-9-17(30)31)28-16(29)7-6-14(26)23(35)36/h1-5,8,13-15,21,33H,6-7,9-10,26H2,(H,27,34)(H,28,29)(H,30,31)(H,35,36)

>  <InChiKey>
FZZWWFALYQKPNA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C(C(=O)C2=CC=CC=C2)=CC(Cl)C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H25Cl2N3O8S

>  <Major_Isotope_Mass>
573.073941

>  <ALogP>
0.083

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00450

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(=O)C2=CC=CC=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

>  <Precursor_InChIKey>
HPTDNMHBDPOVLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 5.1961 3.75 0.0 0
M  V30 8 C 6.4951 1.5 0.0 0 CFG=1
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0 CFG=2
M  V30 13 O 3.8971 4.5 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0 CFG=2
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C 3.8971 -3.0 0.0 0
M  V30 18 O 7.2451 -1.299 0.0 0
M  V30 19 C 7.9951 0.0 0.0 0
M  V30 20 O 5.1961 5.25 0.0 0
M  V30 21 C 6.4951 6.0 0.0 0
M  V30 22 C 7.7942 3.75 0.0 0 CFG=1
M  V30 23 O -1.299 0.0 0.0 0
M  V30 24 C 0.0 -2.25 0.0 0
M  V30 25 O 5.1961 6.75 0.0 0
M  V30 26 C 7.7942 6.75 0.0 0
M  V30 27 C 9.0932 4.5 0.0 0 CFG=1
M  V30 28 C -2.598 -0.75 0.0 0
M  V30 29 O 1.299 -3.0 0.0 0
M  V30 30 C -1.299 -3.0 0.0 0
M  V30 31 C 9.0932 6.0 0.0 0
M  V30 32 C 7.7942 8.25 0.0 0
M  V30 33 N 10.3923 3.75 0.0 0
M  V30 34 C -3.8971 0.0 0.0 0
M  V30 35 C -2.598 -2.25 0.0 0
M  V30 36 O -1.299 -4.5 0.0 0
M  V30 37 O 10.3923 6.75 0.0 0
M  V30 38 O 9.0932 9.0 0.0 0
M  V30 39 N 6.4951 9.0 0.0 0
M  V30 40 C 10.3923 2.25 0.0 0
M  V30 41 C 11.6913 4.5 0.0 0
M  V30 42 O -3.8971 1.5 0.0 0
M  V30 43 O -5.1961 -0.75 0.0 0
M  V30 44 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 4
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 12 6
M  V30 12 1 7 13
M  V30 13 1 14 7
M  V30 14 1 8 15 CFG=3
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 12 18 CFG=3
M  V30 18 1 12 19
M  V30 19 1 14 20 CFG=1
M  V30 20 1 14 21
M  V30 21 1 22 14
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 27 22
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33 CFG=1
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 32 38
M  V30 38 1 32 39
M  V30 39 1 33 40
M  V30 40 1 33 41
M  V30 41 2 34 42
M  V30 42 1 34 43
M  V30 43 1 35 44
M  V30 44 1 8 12
M  V30 45 1 11 17
M  V30 46 1 22 15 CFG=3
M  V30 47 1 27 31
M  V30 48 1 30 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 12 14 22 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPtG@@@VPACHlfaclRZYU]\bbbbbbbRttfcbRfbTrTTTWFb`SeRsurKPMAUQUUMUMUSTuEUGDtUbjbt@@ !B@PBh@h|BZCu~@F\}_`BAO}@BZ@Kg@mx?cpIg@dc}_`@sNCSxOc?gOWx@\@HAw?x?QpKg@dc}MstH?Wx@Msw~@@`B@]|AOs\B@S}W_C\BRGp~@Dc}RGt

>  <Molecule Name>
BTM00451

>  <Molecule Name 2>
BTM00451

>  <InChI>
InChI=1S/C28H32N2O14/c1-27(41)8-5-4-6-11(43-26-20(35)18(33)19(34)21(44-26)25(39)40)12(8)16(31)13-9(27)7-10-15(30(2)3)17(32)14(24(29)38)23(37)28(10,42)22(13)36/h4-6,9-10,15,18-21,26,32-36,41-42H,7H2,1-3H3,(H2,29,38)(H,39,40)/t9-,10-,15-,18?,19?,20?,21?,26?,27+,28-/m0/s1

>  <InChiKey>
BOSNRJNACFLFJE-IEZYEQQISA-N

>  <SMILES>
[C@@]12(C(=C3C(C=4C(OC5OC(C(O)C(O)C5O)C(O)=O)=CC=CC4[C@]([C@H]3C[C@H]1[C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)(O)C)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H32N2O14

>  <Major_Isotope_Mass>
620.185354

>  <ALogP>
-3.1799

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00451

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OFVLGDICTFRJMM-WESIUVDSSA-N

>  <Precursor_SMILE>
[C@@]12(C(=C3C(C=4C(O)=CC=CC4[C@]([C@H]3C[C@H]1[C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)(O)C)=O)O)O

>  <Precursor_InChI>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

>  <Precursor_InChIKey>
OFVLGDICTFRJMM-WESIUVDSSA-N

>  <Precursor_Major_Isotope_Mass>
444.1532

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 -7.5 0.0 0
M  V30 2 C 5.1961 -6.75 0.0 0
M  V30 3 C 6.4952 -7.5 0.0 0
M  V30 4 C 5.1961 -5.25 0.0 0
M  V30 5 C 6.4952 -9.0 0.0 0
M  V30 6 C 7.7942 -6.75 0.0 0
M  V30 7 C 3.8971 -4.5 0.0 0
M  V30 8 C 6.4952 -4.5 0.0 0 CFG=1
M  V30 9 O 5.1961 -9.75 0.0 0
M  V30 10 C 7.7942 -9.75 0.0 0
M  V30 11 C 9.0932 -7.5 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0 CFG=2
M  V30 13 O 2.598 -5.25 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0 CFG=2
M  V30 15 C 6.4952 -3.0 0.0 0
M  V30 16 C 9.0932 -9.0 0.0 0
M  V30 17 O 9.2942 -5.25 0.0 0
M  V30 18 C 8.5442 -3.9509 0.0 0
M  V30 19 O 2.598 -3.75 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0 CFG=1
M  V30 22 O 1.299 -3.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 N 6.4952 0.0 0.0 0 CHG=1
M  V30 28 O 3.8971 1.5 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 N 0.0 -0.75 0.0 0
M  V30 31 C 6.4952 1.5 0.0 0
M  V30 32 C 7.2451 -1.299 0.0 0
M  V30 33 C 7.9951 0.0 0.0 0
M  V30 34 O 5.1961 2.25 0.0 0
M  V30 35 C 7.7942 2.25 0.0 0
M  V30 36 C 5.1961 3.75 0.0 0
M  V30 37 O 9.0932 1.5 0.0 0
M  V30 38 C 7.7942 3.75 0.0 0
M  V30 39 C 3.8971 4.5 0.0 0
M  V30 40 C 6.4952 4.5 0.0 0
M  V30 41 O 9.0932 4.5 0.0 0
M  V30 42 O 2.598 3.75 0.0 0
M  V30 43 O 3.8971 6.0 0.0 0
M  V30 44 O 6.4952 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 4
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 12 6
M  V30 12 1 7 13
M  V30 13 1 14 7
M  V30 14 1 8 15 CFG=3
M  V30 15 2 10 16
M  V30 16 1 12 17 CFG=3
M  V30 17 1 12 18
M  V30 18 1 14 19 CFG=1
M  V30 19 1 14 20
M  V30 20 1 21 14
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 24 21
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27 CFG=1
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 8 12
M  V30 45 1 11 16
M  V30 46 1 21 15 CFG=3
M  V30 47 1 24 25
M  V30 48 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 12 14 21 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPtG@HEk`AC@djmchRQYU]UirJJJJJJKZZSqZIJJRpjJYQ\ZJ^NE]CT|m@tETUTtuMUUUSTUT\SQVHj]P@ !B?msb^euzDge~wBuy_ms~`tIzDgjm^kzCWWhm^g{\yUKJLkzCkWe~wOzCSWjm^g{\cQW~Y@}|s`L}yg}ihcji?ITrJStCT\hM@uFULbd}JStCTQXB@uD

>  <Molecule Name>
BTM00452

>  <Molecule Name 2>
BTM00452

>  <InChI>
InChI=1S/C28H32N2O14/c1-27(42)8-5-4-6-11(31)12(8)16(32)13-9(27)7-10-15(17(33)14(24(29)39)23(38)28(10,43)22(13)37)30(2,3)25-20(36)18(34)19(35)21(44-25)26(40)41/h4-6,9-10,15,18-21,25,34-36,42-43H,7H2,1-3H3,(H5-,29,31,32,33,37,38,39,40,41)/p+1/t9-,10-,15-,18?,19?,20?,21?,25?,27+,28-/m0/s1

>  <InChiKey>
AEDVNWOOLXCHBV-RRCHPEHWSA-O

>  <SMILES>
[C@@]12(C(=C3C(C=4C(O)=CC=CC4[C@]([C@H]3C[C@H]1[C@@H](C(=C(C2=O)C(=O)N)O)[N+](C)(C)C5OC(C(O)=O)C(C(C5O)O)O)(O)C)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H33N2O14

>  <Major_Isotope_Mass>
621.193179

>  <ALogP>
-4.7857

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00452

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OFVLGDICTFRJMM-WESIUVDSSA-N

>  <Precursor_SMILE>
[C@@]12(C(=C3C(C=4C(O)=CC=CC4[C@]([C@H]3C[C@H]1[C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)(O)C)=O)O)O

>  <Precursor_InChI>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

>  <Precursor_InChIKey>
OFVLGDICTFRJMM-WESIUVDSSA-N

>  <Precursor_Major_Isotope_Mass>
444.1532

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQr@BJd[vRuZBHrJJIKPjIQSJI``i``ajjjfb@@ !B_`CW@h`Bu{u~@Gx@u?rH@gx@u{wW?Gx@u{wW?Gx?u?q~@M^}u{vH@m\BupH

>  <Molecule Name>
BTM00453

>  <Molecule Name 2>
BTM00453

>  <InChI>
InChI=1S/C13H15ClN2O7/c14-5-3-1-2-4-6(5)15-13(22)16-11-9(19)7(17)8(18)10(23-11)12(20)21/h1-4,7-11,17-19H,(H,20,21)(H2,15,16,22)

>  <InChiKey>
VJAZZRSFNHROKQ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)Cl)NC(NC2C(C(O)C(C(O2)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClN2O7

>  <Major_Isotope_Mass>
346.056778

>  <ALogP>
-0.2353

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00453

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASPIQYFYSMQBHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)Cl)NC(N)=O

>  <Precursor_InChI>
InChI=1S/C7H7ClN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)

>  <Precursor_InChIKey>
ASPIQYFYSMQBHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0246

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 5.9999 0.0 0
M  V30 2 C 15.5884 6.7499 0.0 0
M  V30 3 C 14.2894 5.9999 0.0 0
M  V30 4 C 12.9903 6.7499 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 C 10.3923 6.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopq@KQVEHygnBHTDYDhdildheEMdeEKF\h@JjjYjijX@@ !B_`BH?Gx@bKvH@h`BbKu~@Hc|bKvH?Hb}bOq~Oxb}uwvHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM00454

>  <Molecule Name 2>
BTM00454

>  <InChI>
InChI=1S/C19H26ClN3O6S/c1-11-6-12(7-20)2-3-13(11)9-30-10-15(18(27)22-8-17(25)26)23-16(24)5-4-14(21)19(28)29/h2-3,6,14-15H,4-5,7-10,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
DZSKKFSFWVCYHC-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C=C(C=C1)CCl)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26ClN3O6S

>  <Major_Isotope_Mass>
459.123084

>  <ALogP>
0.106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00454

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUZOUQPAAITHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC1=C(C=C(C=C1)CCl)C

>  <Precursor_InChI>
InChI=1S/C9H10Cl2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,5-6H2,1H3

>  <Precursor_InChIKey>
AUZOUQPAAITHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0159

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 9.5262 3.9999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 C 9.5262 2.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopq@KQVEHygnBHTDYDhhdTdheEMdeEKNBhBBjjYjijX@@ !BoX`?_gvHo]\?_`JHOwz}us}~o]\?_kwWOwxBu{wW@Gz}u?sWOwxBu{wWo]\?_c}~?M^}bKwW@m\?_`

>  <Molecule Name>
BTM00455

>  <Molecule Name 2>
BTM00455

>  <InChI>
InChI=1S/C19H26ClN3O6S/c1-11-6-12(2-3-13(11)7-20)9-30-10-15(18(27)22-8-17(25)26)23-16(24)5-4-14(21)19(28)29/h2-3,6,14-15H,4-5,7-10,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
IEPDBHCTRTUOOF-UHFFFAOYSA-N

>  <SMILES>
ClCC1=C(C=C(C=C1)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26ClN3O6S

>  <Major_Isotope_Mass>
459.123084

>  <ALogP>
0.106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00455

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUZOUQPAAITHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC1=C(C=C(C=C1)CCl)C

>  <Precursor_InChI>
InChI=1S/C9H10Cl2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4H,5-6H2,1H3

>  <Precursor_InChIKey>
AUZOUQPAAITHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0159

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 6.75 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 O 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.75 0.0 0
M  V30 7 C 10.3923 2.25 0.0 0
M  V30 8 C 12.9903 2.25 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 11.6913 1.5 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 7.7942 2.25 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 10.3923 -0.75 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 O 7.7942 3.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 C 12.4413 -1.299 0.0 0
M  V30 19 C 13.1913 0.0 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 6.4951 4.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 O 6.4951 6.0 0.0 0
M  V30 24 C 5.1961 3.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 5.1961 6.75 0.0 0
M  V30 27 O 5.1961 2.25 0.0 0
M  V30 28 C 3.8971 4.5 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 5.1961 8.25 0.0 0
M  V30 31 C 3.8971 6.0 0.0 0
M  V30 32 O 2.598 3.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 6.4951 9.0 0.0 0
M  V30 35 O 3.8971 9.0 0.0 0
M  V30 36 O 2.598 6.75 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 8 10
M  V30 38 1 13 14
M  V30 39 1 17 20
M  V30 40 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPE@@@DKOFeohT\\bfbRfbTTTrjbRbTrTVxdLlBrv^ZZjBbJJjjjijh`@@ !BbKvH?Gx?u{tHo[{__m}WoXb}_k?W?Gz?RCwWOWx@U{u@EljoUpKW?M^}mww~`M_|M?rH_K_|u{wW__z@?`CW?Kx?M?pw@m^}

>  <Molecule Name>
BTM00456

>  <Molecule Name 2>
BTM00456

>  <InChI>
InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(35-26-22(30)20(28)21(29)23(36-26)25(33)34)19-15-12-14(24(31)32)8-9-16(15)27(2,3)37-18(19)11-13/h10-12,15-16,20-23,26,28-30H,4-9H2,1-3H3,(H,31,32)(H,33,34)

>  <InChiKey>
BHNZRIZYCGDZNQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)O)(C)C)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>
(6aR,10aR)-9-Carboxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl beta-D-glucopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O10

>  <Major_Isotope_Mass>
520.230847

>  <ALogP>
-0.9127

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00456

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

>  <Precursor_InChIKey>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1987

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 6.75 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 O 12.9903 6.75 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 14.2894 6.0 0.0 0
M  V30 6 C 10.3923 3.75 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 O 14.2894 4.5 0.0 0
M  V30 9 C 15.5884 6.75 0.0 0
M  V30 10 C 10.3923 2.25 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 C 15.5884 3.75 0.0 0
M  V30 13 O 15.5884 8.25 0.0 0
M  V30 14 C 16.8875 6.0 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 C 11.6913 1.5 0.0 0
M  V30 17 C 15.5884 2.25 0.0 0
M  V30 18 C 16.8875 4.5 0.0 0
M  V30 19 O 18.1865 6.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 2.25 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 14.2894 1.5 0.0 0
M  V30 24 O 16.8875 1.5 0.0 0
M  V30 25 O 18.1865 3.75 0.0 0
M  V30 26 O 10.3923 -0.75 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 O 7.7942 3.75 0.0 0
M  V30 29 C 6.4951 1.5 0.0 0
M  V30 30 C 12.4413 -1.299 0.0 0
M  V30 31 C 13.1913 0.0 0.0 0
M  V30 32 C 6.4951 0.0 0.0 0
M  V30 33 C 5.1961 -0.75 0.0 0
M  V30 34 C 3.8971 0.0 0.0 0
M  V30 35 C 2.598 -0.75 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 21 29
M  V30 29 1 22 30
M  V30 30 1 22 31
M  V30 31 2 27 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 11 16
M  V30 38 1 14 18
M  V30 39 1 22 26
M  V30 40 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPE@@@DNCDfnaimlbbTTRRbffTRbtTT[RRT|lbjfN~ZfjjjjBZbJJjj@@@ !BrCwH@gy__dBWoTb}u?ph?Kz__i?~PD`}?`BWo\b}UpHh@l`B_m~W?G{_e{w~POy@rCvWOWy@e{t`ebkOepJWoY\Be{vW@i^}

>  <Molecule Name>
BTM00457

>  <Molecule Name 2>
BTM00457

>  <InChI>
InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33)

>  <InChiKey>
UWXZAZRSQQLWKH-UHFFFAOYSA-N

>  <SMILES>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)OC4OC(C(O)C(O)C4O)C(O)=O)(C)C)O

>  <Synomyms>
1-O-(1-Hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-9-carbonyl)hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O10

>  <Major_Isotope_Mass>
520.230847

>  <ALogP>
-0.9127

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00457

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

>  <Precursor_InChIKey>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1987

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 6.75 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 N 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 9.0932 6.0 0.0 0
M  V30 6 C 10.3923 3.75 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 C 10.3923 2.25 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 O 7.7942 8.25 0.0 0
M  V30 12 O 6.4951 6.0 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 11.6913 1.5 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 2.25 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 O 10.3923 -0.75 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 O 7.7942 3.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 12.4413 -1.299 0.0 0
M  V30 23 C 13.1913 0.0 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 10 14
M  V30 30 1 17 18
M  V30 31 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkaP@D@UjN\bbTRRbebTTTsRReXLR}ZfjZ`hbbjj@@@ !BbKvH?Gx?_`CWoPb}bOr~ww{_bKu~@E^}bKu~o}_|_k}HO]\}_`AWoT@Vrj}W@m^}u?sWo]_|u{t

>  <Molecule Name>
BTM00458

>  <Molecule Name 2>
BTM00458

>  <InChI>
InChI=1S/C23H31NO5/c1-4-5-6-7-14-10-18(25)21-16-12-15(22(28)24-13-20(26)27)8-9-17(16)23(2,3)29-19(21)11-14/h10-12,16-17,25H,4-9,13H2,1-3H3,(H,24,28)(H,26,27)

>  <InChiKey>
GZQUWDFOEVMLGV-UHFFFAOYSA-N

>  <SMILES>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)NCC(O)=O)(C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H31NO5

>  <Major_Isotope_Mass>
401.220223

>  <ALogP>
0.0529

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00458

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC1=CC(=C2C(=C1)OC(C3C2C=C(CC3)C(=O)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

>  <Precursor_InChIKey>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1987

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 -3.0 0.0 0
M  V30 2 O 5.7451 -4.299 0.0 0
M  V30 3 O 7.2451 -1.7009 0.0 0
M  V30 4 O 7.7942 -3.75 0.0 0
M  V30 5 C 5.1961 -2.2499 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -2.25 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@j@HHphwlejt@QddebRrTRbfTPiARm@AUUUMD@@ !BPIXjkwx@MswW_Gx?MstwOWx?Msu~Opc}usu~O}_|_g~Ho]\}u{vH_Gx?_c|

>  <Molecule Name>
BTM00459

>  <Molecule Name 2>
BTM00459

>  <InChI>
InChI=1S/C12H14O10S/c13-7-8(14)10(11(16)17)22-12(9(7)15)21-5-1-3-6(4-2-5)23(18,19)20/h1-4,7-10,12-15H,(H,16,17)(H,18,19,20)

>  <InChiKey>
XTVLYUSQIQAHKD-UHFFFAOYSA-N

>  <SMILES>
S(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O10S

>  <Major_Isotope_Mass>
350.030768

>  <ALogP>
-0.85

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00459

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEPBITJSIHRMRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=CC=C(C=C1)O)(=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

>  <Precursor_InChIKey>
FEPBITJSIHRMRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.9986

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 S -3.8971 -2.9999 0.0 0
M  V30 13 O -4.6471 -1.7009 0.0 0
M  V30 14 O -3.1471 -4.299 0.0 0
M  V30 15 O -5.1961 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|NPHSBNw@HtHrRPzIKJRUVh@IX@@ !BOrfUXGy?|GrwoWy?m{rwo[^}m{rwo]PGbp^w_@

>  <Molecule Name>
BTM00460

>  <Molecule Name 2>
BTM00460

>  <InChI>
InChI=1S/C6H6O7S2/c7-14(8,9)6-3-1-5(2-4-6)13-15(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)

>  <InChiKey>
PWCXGHWXHJLNGX-UHFFFAOYSA-N

>  <SMILES>
S(C1=CC=C(C=C1)OS(O)(=O)=O)(=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6O7S2

>  <Major_Isotope_Mass>
253.955495

>  <ALogP>
0.5594

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00460

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEPBITJSIHRMRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=CC=C(C=C1)O)(=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

>  <Precursor_InChIKey>
FEPBITJSIHRMRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.9986

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Br 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xLP`P[DrJJJIPySJJ[IJJV\UMSSUTsUSTr@@ !BbOq~@Hb}u?rH?Gx?bOsWoWx@bKwW?Hc|u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM00461

>  <Molecule Name 2>
BTM00461

>  <InChI>
InChI=1S/C16H17Br2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
BWBHAPDLUIBPLZ-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(=O)C(=C(Br)C(=O)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Br2N3O8S

>  <Major_Isotope_Mass>
568.91031

>  <ALogP>
-1.9062

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00461

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNPAQJBQOIAPBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=O)C=C(Br)C(=O)C1

>  <Precursor_InChI>
InChI=1S/C6H2Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H

>  <Precursor_InChIKey>
KNPAQJBQOIAPBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Br 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xLP`P[DrJJJIPySJJ[IJJV\UADTUTsUSTp@@ !BbOq~@Hb}u?rH?Gx?bOsWoWx@bKwW?Hc|u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM00462

>  <Molecule Name 2>
BTM00462

>  <InChI>
InChI=1S/C16H19Br2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
CQQHVAQINRAKFB-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(C(Br)=C(O)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O8S

>  <Major_Isotope_Mass>
570.92596

>  <ALogP>
0.4844

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00462

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNPAQJBQOIAPBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=O)C=C(Br)C(=O)C1

>  <Precursor_InChI>
InChI=1S/C6H2Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H

>  <Precursor_InChIKey>
KNPAQJBQOIAPBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 S 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 6.4952 1.5 0.0 0
M  V30 8 O 1.848 -2.049 0.0 0
M  V30 9 O 3.348 -2.049 0.0 0
M  V30 10 N 1.299 0.0 0.0 0 VAL=4
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 N 7.7942 2.25 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 S 7.7942 -0.75 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 O 0.0 -2.25 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 O 7.0442 -2.049 0.0 0
M  V30 19 O 8.5442 -2.049 0.0 0
M  V30 20 N 9.0932 0.0 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 O -1.299 1.5 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 11
M  V30 30 1 15 20
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkpk@IZspWhikM^s`bBAE`cHhheHdTeEIeKLhfJ]ehxHEbjiZjihh@@ !Bu?q~@C^}bOpw?E\B|wat^Hb}U{wWoXc|upKW@hb}_`Cs^KQxu{vH?M_|bOrHoWx@_`A~Oxc|bOp

>  <Molecule Name>
BTM00463

>  <Molecule Name 2>
BTM00463

>  <InChI>
InChI=1S/C13H17ClN3O10S2/c14-4-1-5-7(28(23,24)16-3-15-5)2-6(4)29(25,26)17-12-10(20)8(18)9(19)11(27-12)13(21)22/h1-2,8-12,15-16,18-20H,3,17H2,(H,21,22)

>  <InChiKey>
GFOGPZQIBFVFJQ-UHFFFAOYSA-N

>  <SMILES>
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)[NH2]C3OC(C(O)C(O)C3O)C(O)=O)Cl)NCN1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17ClN3O10S2

>  <Major_Isotope_Mass>
474.004388

>  <ALogP>
-1.8376

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00463

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZUFKLXOESDKRF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1

>  <Precursor_InChI>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

>  <Precursor_InChIKey>
JZUFKLXOESDKRF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.9644

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 S 9.0932 6.0 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 10.5932 6.0 0.0 0
M  V30 9 O 7.5932 6.0 0.0 0
M  V30 10 N 9.0932 7.5 0.0 0
M  V30 11 C 7.7942 2.25 0.0 0
M  V30 12 N 9.0932 0.0 0.0 0
M  V30 13 S 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 O 5.7452 2.799 0.0 0
M  V30 16 O 4.9952 1.4999 0.0 0
M  V30 17 N 6.4951 0.0 0.0 0 VAL=4
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 O 3.8971 0.0 0.0 0
M  V30 20 C 5.1961 -2.25 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 6.4951 -3.0 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 2.598 -2.25 0.0 0
M  V30 26 O 3.8971 -4.5 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 29 O 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 11
M  V30 30 1 14 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkpk@IZCpSoIkM^s`bBAA`cHhheHeTiJheELhfJlEhxHEbiZjjihh@@ !Bu?q~@C^}bOpw@e\B|wat^Hb}U{wWo]\BupKs^KQxu{wW@gx@u{wW?Gx?u?q~@M^}u{vH@m_|upH

>  <Molecule Name>
BTM00464

>  <Molecule Name 2>
BTM00464

>  <InChI>
InChI=1S/C13H17ClN3O10S2/c14-4-1-5-7(2-6(4)28(15,23)24)29(25,26)17(3-16-5)12-10(20)8(18)9(19)11(27-12)13(21)22/h1-2,8-12,16-20H,3H2,(H,21,22)(H2,15,23,24)

>  <InChiKey>
YCBPSFXXSVJFKC-UHFFFAOYSA-N

>  <SMILES>
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NC[NH]1C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17ClN3O10S2

>  <Major_Isotope_Mass>
474.004388

>  <ALogP>
-1.8376

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00464

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZUFKLXOESDKRF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1

>  <Precursor_InChI>
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

>  <Precursor_InChIKey>
JZUFKLXOESDKRF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.9644

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6136 1.1055 0.0 0
M  V30 2 C 7.1178 0.9934 0.0 0
M  V30 3 C 6.5698 -0.4028 0.0 0
M  V30 4 C 6.3678 2.2925 0.0 0
M  V30 5 C 5.1364 -0.8449 0.0 0
M  V30 6 C 7.6694 -1.4231 0.0 0
M  V30 7 C 4.8845 2.516 0.0 0
M  V30 8 N 3.8971 0.0 0.0 0
M  V30 9 C 4.8026 -2.3073 0.0 0
M  V30 10 C 7.3356 -2.8854 0.0 0
M  V30 11 C 3.785 1.4958 0.0 0
M  V30 12 C 4.5508 3.9784 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 5.9022 -3.3276 0.0 0
M  V30 15 C 2.3516 1.9379 0.0 0
M  V30 16 C 3.1174 4.4205 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 N 1.299 0.0 0.0 0
M  V30 19 C 2.0178 3.4003 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 O -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 O 1.299 -3.0 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -3.8971 0.0 0.0 0
M  V30 27 C -2.598 -2.2499 0.0 0
M  V30 28 O -1.299 -4.4999 0.0 0
M  V30 29 O -3.8971 1.5 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 8 11
M  V30 32 1 10 14
M  V30 33 1 16 19
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTNH@NH`bnmckg`HcHhheDhedicheELhnEIKODaejPh@`FJjjfhH@@ !Bxo^sApA~ai}ofoPGlJu[ruoKvY}`fgx?[yiDrtSKu{vHoVBZ_c?W_Xb}_c~H?Gx?u{vHoXb}upI~Owx?

>  <Molecule Name>
BTM00465

>  <Molecule Name 2>
BTM00465

>  <InChI>
InChI=1S/C21H19ClN2O7/c22-12-9-10-5-1-3-7-13(10)24(14-8-4-2-6-11(12)14)21(30)23-19-17(27)15(25)16(26)18(31-19)20(28)29/h1-9,15-19,25-27H,(H,23,30)(H,28,29)

>  <InChiKey>
IHGLYXRKIOGBLF-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)C=C(C3=CC=CC=C3N2C(=O)NC4C(C(O)C(C(O4)C(O)=O)O)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H19ClN2O7

>  <Major_Isotope_Mass>
446.088079

>  <ALogP>
1.3041

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00465

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQXOFJNTUXHWMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)C=C(C3=CC=CC=C3N2C(=O)N)Cl

>  <Precursor_InChI>
InChI=1S/C15H11ClN2O/c16-12-9-10-5-1-3-7-13(10)18(15(17)19)14-8-4-2-6-11(12)14/h1-9H,(H2,17,19)

>  <Precursor_InChIKey>
HQXOFJNTUXHWMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0559

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 4.3301 -2.9999 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -3.4999 0.0 0
M  V30 10 O 3.4641 -3.5 0.0 0
M  V30 11 C 5.1961 -0.4999 0.0 0
M  V30 12 S 4.3301 1.0 0.0 0
M  V30 13 O 1.732 -0.5 0.0 0
M  V30 14 C 3.4641 -4.5 0.0 0
M  V30 15 O 5.3301 1.0 0.0 0
M  V30 16 O 3.3301 1.0 0.0 0
M  V30 17 C 4.3301 2.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 2.598 -4.9999 0.0 0
M  V30 20 C 4.3301 -5.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C 2.598 -5.9999 0.0 0
M  V30 23 O 5.1961 -4.5 0.0 0
M  V30 24 C 4.3301 -6.0 0.0 0
M  V30 25 F 0.4999 -1.366 0.0 0
M  V30 26 F -0.866 -0.9999 0.0 0
M  V30 27 F -0.4999 0.366 0.0 0
M  V30 28 C 1.732 -6.4999 0.0 0
M  V30 29 C 3.4641 -6.5 0.0 0
M  V30 30 O 5.1961 -6.5 0.0 0
M  V30 31 O 0.866 -5.9999 0.0 0
M  V30 32 O 1.732 -7.4999 0.0 0
M  V30 33 O 3.4641 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 11
M  V30 34 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPMJ@AICGODfkgo`PHcPHFdIiAZPrJJJJIKZQJUJJQSVIaShzBBXjVjjjjfb@@@ !B_`@w_@`BMsu~@Gx@bKu~O}]|B@HH@``BMswsnCRxbKvHo_y?upHH@c^}_`Bw_Xb}|{`tnGx?upHw@`b}M{wWoP

>  <Molecule Name>
BTM00466

>  <Molecule Name 2>
BTM00466

>  <InChI>
InChI=1S/C17H18ClF3O11S/c1-33(28,29)8-3-2-6(9(18)7(8)4-30-5-17(19,20)21)15(27)32-16-12(24)10(22)11(23)13(31-16)14(25)26/h2-3,10-13,16,22-24H,4-5H2,1H3,(H,25,26)

>  <InChiKey>
VMAZSNLCHCCJGM-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18ClF3O11S

>  <Major_Isotope_Mass>
522.021045

>  <ALogP>
0.6433

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00466

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGMJOCQCLVNPOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl)O

>  <Precursor_InChI>
InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
YGMJOCQCLVNPOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
345.9889

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.4999 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 S 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 2.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 7.4282 0.6339 0.0 0
M  V30 16 O 6.4282 2.366 0.0 0
M  V30 17 C 7.7942 2.0 0.0 0
M  V30 18 C 4.3301 3.9999 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 3.4641 4.4999 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 23 F 2.9641 3.6339 0.0 0
M  V30 24 F 2.598 4.9999 0.0 0
M  V30 25 F 3.9641 5.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 7 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`r`IBL{qZ`bMACYCl`NPrJJJJIKZQJjJQbhHIbiZij`@@ !B_`CW?Hc|uwu~@Gx@bGu~O}\Bb@JH?H`Buwws^KQxbKvH_]\Bb@I~@M]}bGws^KQx

>  <Molecule Name>
BTM00467

>  <Molecule Name 2>
BTM00467

>  <InChI>
InChI=1S/C13H13ClF3NO6S/c1-25(22,23)9-3-2-7(12(21)18-4-10(19)20)11(14)8(9)5-24-6-13(15,16)17/h2-3H,4-6H2,1H3,(H,18,21)(H,19,20)

>  <InChiKey>
ZAPUNEGQPAGIAS-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13ClF3NO6S

>  <Major_Isotope_Mass>
403.01042

>  <ALogP>
1.6089

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00467

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGMJOCQCLVNPOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl)O

>  <Precursor_InChI>
InChI=1S/C11H10ClF3O5S/c1-21(18,19)8-3-2-6(10(16)17)9(12)7(8)4-20-5-11(13,14)15/h2-3H,4-5H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
YGMJOCQCLVNPOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
345.9889

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 S 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 3.8301 -2.866 0.0 0
M  V30 14 O 4.8301 -1.1339 0.0 0
M  V30 15 C 5.1961 -2.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJMXIZmzBHdDYEEDdeMHeKLhfBcfBBJejjfb@@ !B?Hb}b@A~Ow{|bOrH_]\@_`A~@k___aAUJU?|bKwW_Xa}mpKWwwx?_`A~o]^}up

>  <Molecule Name>
BTM00468

>  <Molecule Name 2>
BTM00468

>  <InChI>
InChI=1S/C13H15ClO9S/c1-24(20,21)5-2-3-7(6(14)4-5)22-13-10(17)8(15)9(16)11(23-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
GGASEJZSWATRPX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(S(=O)(=O)C)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO9S

>  <Major_Isotope_Mass>
382.012531

>  <ALogP>
0.1604

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00468

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NKCJTSDDCIJRLT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(S(=O)(=O)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C7H7ClO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

>  <Precursor_InChIKey>
NKCJTSDDCIJRLT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9804

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 N 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@L`PSdmVjdwKMkvnlITTmUUUP@Tt@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@Mwpw_Gx@uwpwOWx?uwp

>  <Molecule Name>
BTM00469

>  <Molecule Name 2>
BTM00469

>  <InChI>
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)

>  <InChiKey>
IPROLSVTVHAQLE-UHFFFAOYSA-N

>  <SMILES>
C(NC1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)C

>  <Synomyms>
Acetaminophen glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17NO8

>  <Major_Isotope_Mass>
327.095417

>  <ALogP>
-0.8882

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00469

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZVAJINKPMORJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(NC1=CC=C(C=C1)O)(=O)C

>  <Precursor_InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

>  <Precursor_InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.0633

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~J`MaLJpBLddNbRrTeUj@Bf@@ !B|wbt^M^}bGwW?M]}_`CW@m_|_`CW?M^}_c?W?@

>  <Molecule Name>
BTM00470

>  <Molecule Name 2>
BTM00470

>  <InChI>
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

>  <InChiKey>
IGTYILLPRJOVFY-UHFFFAOYSA-N

>  <SMILES>
C(NC1=CC=C(C=C1)OS(O)(=O)=O)(=O)C

>  <Synomyms>
Acetaminophen sulfate ester

>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO5S

>  <Major_Isotope_Mass>
231.020143

>  <ALogP>
0.5212

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00470

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZVAJINKPMORJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(NC1=CC=C(C=C1)O)(=O)C

>  <Precursor_InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

>  <Precursor_InChIKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.0633

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 5.7451 -4.299 0.0 0
M  V30 15 C 7.2452 -4.299 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 O 1.299 -3.0 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 C 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.75 0.0 0
M  V30 28 O -3.8971 -3.0 0.0 0
M  V30 29 Cl 11.6913 -3.0 0.0 0
M  V30 30 C 10.3923 -0.75 0.0 0
M  V30 31 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 30 31
M  V30 31 1 7 9
M  V30 32 1 18 22
M  V30 33 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAD@BE@fiemg`H`zHrJJIIJZQJJFYIQZ]`RJhZzBBJjj`jAjH`@@ !BUuw~Oq_|rCvWwP?]RHKw_A]|ohCHwSMxUuttAD`B_e~H_G~IRaA~PLc]RMts^DoXUxKH`l`BGteJDGOx

>  <Molecule Name>
BTM00471

>  <Molecule Name 2>
BTM00471

>  <InChI>
InChI=1S/C21H22Cl2O8/c1-21(2,9-3-5-13(24)11(22)7-9)10-4-6-14(12(23)8-10)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h3-8,15-18,20,24-27H,1-2H3,(H,28,29)

>  <InChiKey>
XKQOXHHNPIOVMM-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)C(C2=CC=C(O)C(Cl)=C2)(C)C)Cl)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22Cl2O8

>  <Major_Isotope_Mass>
472.069173

>  <ALogP>
3.6366

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00471

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBQRPFBBTWXIFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)C(C2=CC=C(O)C(Cl)=C2)(C)C)Cl

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
XBQRPFBBTWXIFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 S 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4952 -3.0 0.0 0
M  V30 11 O -0.75 0.549 0.0 0
M  V30 12 O 0.75 -2.049 0.0 0
M  V30 13 O -1.299 -1.5 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 5.7452 -4.299 0.0 0
M  V30 16 C 7.2452 -4.299 0.0 0
M  V30 17 C 9.0932 -3.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -2.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 11.6913 -3.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 22 23
M  V30 23 1 7 9
M  V30 24 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAS@BJtYhHc`PVHrJJIIJSRVEJE`lu``bVj@H`@@ !BJHI~PJ`}ExJh@o@B?bCpOZ`}JmA`rQ^BcClh`kO[@EZUSxp{uGm`eiUO}Ml

>  <Molecule Name>
BTM00472

>  <Molecule Name 2>
BTM00472

>  <InChI>
InChI=1S/C15H14Cl2O5S/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(12(17)8-10)22-23(19,20)21/h3-8,18H,1-2H3,(H,19,20,21)

>  <InChiKey>
KRHTZOBKZODXPO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)C(C2=CC=C(O)C(Cl)=C2)(C)C)Cl)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14Cl2O5S

>  <Major_Isotope_Mass>
375.9939

>  <ALogP>
5.046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00472

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBQRPFBBTWXIFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)C(C2=CC=C(O)C(Cl)=C2)(C)C)Cl

>  <Precursor_InChI>
InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3

>  <Precursor_InChIKey>
XBQRPFBBTWXIFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.037

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`qAVIJvrs[NkUMUUTu@@@ !Bu?q~@M_|u{u~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM00473

>  <Molecule Name 2>
BTM00473

>  <InChI>
InChI=1S/C9H13IO8/c10-2-1-3(11)17-9-6(14)4(12)5(13)7(18-9)8(15)16/h4-7,9,12-14H,1-2H2,(H,15,16)

>  <InChiKey>
CYLQUKOZPLKVLR-UHFFFAOYSA-N

>  <SMILES>
C(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)CI

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13IO8

>  <Major_Isotope_Mass>
375.965515

>  <ALogP>
-0.5755

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00473

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMRNTNDWADEIIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(O)=O)CI

>  <Precursor_InChI>
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
KMRNTNDWADEIIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.9334

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHYBlRUmZijX@@ !BuwwW?M]}_c?W?M]}upI~@M]}

>  <Molecule Name>
BTM00474

>  <Molecule Name 2>
BTM00474

>  <InChI>
InChI=1S/C5H8INO3/c6-2-1-4(8)7-3-5(9)10/h1-3H2,(H,7,8)(H,9,10)

>  <InChiKey>
QICXFVSPSCKAEJ-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NCC(O)=O)CI

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H8INO3

>  <Major_Isotope_Mass>
256.954891

>  <ALogP>
0.3901

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00474

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMRNTNDWADEIIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(O)=O)CI

>  <Precursor_InChI>
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
KMRNTNDWADEIIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.9334

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.8147 -1.7024 0.0 0
M  V30 2 C 4.8147 -1.7024 0.0 0
M  V30 3 C 4.3147 -0.8364 0.0 0
M  V30 4 C 4.3147 -2.5684 0.0 0
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 3.3147 -2.5684 0.0 0
M  V30 7 S 2.6455 -0.0932 0.0 0
M  V30 8 C 2.8147 -1.7024 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 1.8365 -1.4945 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 8
M  V30 24 2 9 10
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsPq@IJM{IZmADLBDfUm]efvZ\EHJX@bjjjihX@@ !Bu{wW?Gx?u{wWoV?j_c?cqv~eOwz}us}~?M]}upA~_]\?_`KW?M^}bKwWo]\

>  <Molecule Name>
BTM00475

>  <Molecule Name 2>
BTM00475

>  <InChI>
InChI=1S/C13H13ClN2O6S/c14-4-1-2-5-6(3-4)23-13(15-5)16-11-9(19)7(17)8(18)10(22-11)12(20)21/h1-3,7-11,17-19H,(H,15,16)(H,20,21)

>  <InChiKey>
RWIZHBUFGCEBIN-UHFFFAOYSA-N

>  <SMILES>
C1=2C(SC(=N1)NC3OC(C(O)C(O)C3O)C(O)=O)=CC(Cl)=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13ClN2O6S

>  <Major_Isotope_Mass>
360.018285

>  <ALogP>
1.0028

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00475

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMNXKIDUTPOHPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(SC(=N1)N)=CC(Cl)=CC2

>  <Precursor_InChI>
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

>  <Precursor_InChIKey>
VMNXKIDUTPOHPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.9861

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 8.5 0.0 0
M  V30 2 C 1.732 7.5 0.0 0
M  V30 3 O 0.866 7.0 0.0 0
M  V30 4 C 2.598 7.0 0.0 0
M  V30 5 O 2.598 6.0 0.0 0
M  V30 6 C 3.4641 7.5 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 O 3.4641 8.5 0.0 0
M  V30 9 C 4.3301 7.0 0.0 0
M  V30 10 O 3.4641 4.5 0.0 0
M  V30 11 C 4.3301 6.0 0.0 0
M  V30 12 O 5.1961 7.5 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 O 5.1961 5.5 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 C 5.1961 4.4999 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 C 6.9282 2.4999 0.0 0
M  V30 21 C 6.9282 1.4999 0.0 0
M  V30 22 C 7.7942 2.9999 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 C 7.7942 0.9999 0.0 0
M  V30 25 C 7.7942 3.9999 0.0 0
M  V30 26 C 5.1961 1.4999 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 8.6602 1.4999 0.0 0
M  V30 30 C 4.3301 0.9999 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 9.5262 0.9999 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 O 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 N 0.866 0.0 0.0 0
M  V30 40 C 0.866 1.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 2 30 34
M  V30 34 2 32 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 9 11
M  V30 42 1 18 19
M  V30 43 1 31 34
M  V30 44 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiSXA@@FPDBNIMKLTfyYm^uvYYmUUaEHdghPTVjjjh@Ij`@@Bjj@@`rP !B_dAW?Dc|RCu~P@c|UxIH_D`}_dA~PGy_R@HH@u\}?a?^_u\}oe~WoTc]UxJ~W{y_?dCgOY^}bMtW`g^Boe~~Ww\}bMuW?E_]U?qWwU_|_e|

>  <Molecule Name>
BTM00476

>  <Molecule Name 2>
BTM00476

>  <InChI>
InChI=1S/C32H37NO8/c1-4-25(20-10-16-24(17-11-20)40-32-29(36)27(34)28(35)30(41-32)31(37)38)26(21-8-6-5-7-9-21)22-12-14-23(15-13-22)39-19-18-33(2)3/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-

>  <InChiKey>
GZVRNOMSSGOQBU-QPLCGJKRSA-N

>  <SMILES>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCCN(C)C)(\C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)/CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H37NO8

>  <Major_Isotope_Mass>
563.251917

>  <ALogP>
3.4588

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00476

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_SMILE>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCCN(C)C)(\C3=CC=C(C=C3)O)/CC

>  <Precursor_InChI>
InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

>  <Precursor_InChIKey>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_Major_Isotope_Mass>
387.2198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4951 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4951 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 N 5.1961 -0.75 0.0 0 CHG=1
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 4.4461 -2.049 0.0 0
M  V30 15 C 5.9461 -2.049 0.0 0
M  V30 16 O 7.7942 -2.25 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 O 1.299 0.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 C -3.8971 -3.0 0.0 0
M  V30 26 C -5.1961 -2.25 0.0 0
M  V30 27 C -3.8971 -4.5 0.0 0
M  V30 28 C -5.1961 -0.75 0.0 0
M  V30 29 C -6.4951 -3.0 0.0 0
M  V30 30 C -2.598 -5.25 0.0 0
M  V30 31 C -5.1961 -5.25 0.0 0
M  V30 32 C -6.4951 0.0 0.0 0
M  V30 33 C -7.7942 -2.25 0.0 0
M  V30 34 C -2.598 -6.75 0.0 0
M  V30 35 C -1.299 -4.5 0.0 0
M  V30 36 C -5.1961 -6.75 0.0 0
M  V30 37 C -7.7942 -0.75 0.0 0
M  V30 38 C -1.299 -7.5 0.0 0
M  V30 39 C 0.0 -5.25 0.0 0
M  V30 40 C 0.0 -6.75 0.0 0
M  V30 41 O 1.299 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 2 38 40
M  V30 40 1 40 41
M  V30 41 1 9 11
M  V30 42 1 23 24
M  V30 43 1 33 37
M  V30 44 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiSXA@HI@DBNMOHaYIrJZIQSJQZiQIYQQQIQKHxQQkhDegejjjjjh@JPh@`B`@HId !B_a|hOQ\}EpI~Gq\}JCtWOQ\B_a}~Gwx`EX}oea\}EpI~HA\BM{w~HF^BmxK~HI]By{tAHI]BOa~h@i]By{wgoRc]@V@AHCx_ZDKHoKx@J@H

>  <Molecule Name>
BTM00477

>  <Molecule Name 2>
BTM00477

>  <InChI>
InChI=1S/C32H37NO8/c1-4-25(20-10-14-23(34)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)40-19-18-33(2,3)31-29(37)27(35)28(36)30(41-31)32(38)39/h5-17,27-31,35-37H,4,18-19H2,1-3H3,(H-,34,38,39)/p+1/b26-25-

>  <InChiKey>
GNBFUJHXIMAVMY-QPLCGJKRSA-O

>  <SMILES>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)(\C4=CC=C(C=C4)O)/CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H38NO8

>  <Major_Isotope_Mass>
564.259742

>  <ALogP>
1.853

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00477

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_SMILE>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCCN(C)C)(\C3=CC=C(C=C3)O)/CC

>  <Precursor_InChI>
InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

>  <Precursor_InChIKey>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_Major_Isotope_Mass>
387.2198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 5.5 0.0 0
M  V30 2 O 4.4641 5.5 0.0 0
M  V30 3 O 2.4641 5.5 0.0 0
M  V30 4 O 3.4641 4.5 0.0 0
M  V30 5 O 3.4641 6.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 3.0 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 C 6.9282 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 8.6602 1.4999 0.0 0
M  V30 22 C 4.3301 0.9999 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 9.5262 0.9999 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 N 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 10 11
M  V30 34 1 23 26
M  V30 35 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\XJH@GhDLBM`@cIIChdlhheELdemdeIEFiaeej@BZh@@@jj@@`tP !Bgtged@E_bDKWWXE?UpJWgS\CUpIWOWy_UpIHOU\}_dAH?Ox__e}W?Lb]B@MWOU\}wg}W@ha]rGrHW\a|bEtAP@

>  <Molecule Name>
BTM00478

>  <Molecule Name 2>
BTM00478

>  <InChI>
InChI=1S/C26H29NO5S/c1-4-25(20-10-16-24(17-11-20)32-33(28,29)30)26(21-8-6-5-7-9-21)22-12-14-23(15-13-22)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25-

>  <InChiKey>
CVLUGRAWYHTAHY-QPLCGJKRSA-N

>  <SMILES>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCCN(C)C)(\C3=CC=C(C=C3)OS(O)(=O)=O)/CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H29NO5S

>  <Major_Isotope_Mass>
467.176644

>  <ALogP>
4.8682

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00478

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_SMILE>
C(=C(/C=1C=CC=CC1)\C2=CC=C(C=C2)OCCN(C)C)(\C3=CC=C(C=C3)O)/CC

>  <Precursor_InChI>
InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

>  <Precursor_InChIKey>
DODQJNMQWMSYGS-QPLCGJKRSA-N

>  <Precursor_Major_Isotope_Mass>
387.2198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 6.0621 2.9999 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 6.0621 3.9999 0.0 0
M  V30 16 O 3.4641 2.5 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 6.9282 4.4999 0.0 0
M  V30 20 C 5.1961 4.4999 0.0 0
M  V30 21 O 3.4641 4.5 0.0 0
M  V30 22 O 7.7942 3.9999 0.0 0
M  V30 23 O 6.9282 5.4999 0.0 0
M  V30 24 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@BJM[qZmzBHRYeUnVv~VBCfBBJfjjfb@@ !BU}w~Oq_|rKvWoP~}R@Kw?A_|o`CHOSy@u}uH@gy_bOpW?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00479

>  <Molecule Name 2>
BTM00479

>  <InChI>
InChI=1S/C14H15ClO9/c1-22-13(21)5-2-3-7(6(15)4-5)23-14-10(18)8(16)9(17)11(24-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
CWEYFYZCMRPRBS-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15ClO9

>  <Major_Isotope_Mass>
362.04046

>  <ALogP>
0.4169

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00479

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSBIMTDWIGWJPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

>  <Precursor_InChIKey>
ZSBIMTDWIGWJPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 6.1961 2.5 0.0 0
M  V30 12 O 4.1961 2.5 0.0 0
M  V30 13 O 5.1961 3.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 15 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@q@BJtZs`QG@cHhhddiMFpTDDRsP@@ !BR@I~@Lb}UpKH?KC|?dBpo\a}JiC@rU\B?e}H@la}

>  <Molecule Name>
BTM00480

>  <Molecule Name 2>
BTM00480

>  <InChI>
InChI=1S/C8H7ClO6S/c1-14-8(10)5-2-3-7(6(9)4-5)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)

>  <InChiKey>
VCWCMYQSSCKJHX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OS(O)(=O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7ClO6S

>  <Major_Isotope_Mass>
265.965187

>  <ALogP>
1.8263

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00480

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSBIMTDWIGWJPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

>  <Precursor_InChIKey>
ZSBIMTDWIGWJPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 N 3.4641 1.5 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 8.6602 2.4999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0 CFG=1
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 9.5262 2.9999 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=1
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 11
M  V30 39 1 14 19
M  V30 40 1 16 20
M  V30 41 2 18 21
M  V30 42 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efU\EH@BODi@aimgd\RZPICHhheEDddhlleiUDhieDpiXeyeDU}CAATUTuUSUUUMEMAe@@ !BbOq~@Hb}u?rH@h`Bu{u~@Gx@bKvHo]\BupJH@h`B_c~H@gx@bKvHoXa}u?rH?Gx?b@JH__C|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM00481

>  <Molecule Name 2>
BTM00481

>  <InChI>
InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)/t10-,17?,18?,19?,21?,24?/m0/s1

>  <InChiKey>
GACUZKDACXKMSN-NMYQJVDESA-N

>  <SMILES>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@@H](C)CO3)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O)=O)F

>  <Synomyms>
Ofloxacin O-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H28FN3O10

>  <Major_Isotope_Mass>
537.175872

>  <ALogP>
0.2341

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00481

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-JTQLQIEISA-N

>  <Precursor_SMILE>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@@H](C)CO3)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 8.6602 2.4999 0.0 0
M  V30 10 O 6.9282 2.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 N 5.1961 1.5 0.0 0
M  V30 17 O 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 10.3923 2.4999 0.0 0
M  V30 20 C 5.1961 2.5 0.0 0 CFG=1
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 11.2583 2.9999 0.0 0
M  V30 24 C 4.3301 3.0 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 N 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=1
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 11
M  V30 31 1 14 19
M  V30 32 1 16 20
M  V30 33 2 18 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghRJH@BODii@ack`ICHhheEDddhlleiThpiXeyeDUAATUTuUSTqSAe@@ !BbOq~@Hb}u?rH@h`Bu{u~@Gx@bKvHo]\BupJH@h`B_c~H@gx@bKvHoXa}u?rH?Gx?b@JH_X`B_`BH_P

>  <Molecule Name>
BTM00482

>  <Molecule Name 2>
BTM00482

>  <InChI>
InChI=1S/C20H23FN4O5/c1-11-10-30-19-16-12(7-14(21)17(19)24-5-3-23(2)4-6-24)18(28)13(9-25(11)16)20(29)22-8-15(26)27/h7,9,11H,3-6,8,10H2,1-2H3,(H,22,29)(H,26,27)/t11-/m0/s1

>  <InChiKey>
GOVBDVJQHWCZFQ-NSHDSACASA-N

>  <SMILES>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@@H](C)CO3)C(=O)NCC(O)=O)=O)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23FN4O5

>  <Major_Isotope_Mass>
418.165248

>  <ALogP>
1.1997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00482

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-JTQLQIEISA-N

>  <Precursor_SMILE>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@@H](C)CO3)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 O 3.8971 4.5 0.0 0
M  V30 23 N 1.299 4.5 0.0 0
M  V30 24 O -1.299 4.5 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -3.8971 0.0 0.0 0
M  V30 28 N 7.7942 2.25 0.0 0
M  V30 29 C 3.8971 6.0 0.0 0
M  V30 30 C -2.598 3.75 0.0 0
M  V30 31 O 0.0 -5.25 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 33 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 2 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 15 21
M  V30 34 1 17 23
M  V30 35 1 20 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\REH@LIFmhDMDjnego`P@cIICEEEDddhmDidlhgB`fliej`B`BhbjjZB@@@ !BraA@JWx?upJHo]^}u{u~@Hc|_c?W?Gx?upKW?Hb}bKwWoXb}u{u~@H`B_c}~O}_|_c}~O}_|bKvHoWx@u{wWoP

>  <Molecule Name>
BTM00483

>  <Molecule Name 2>
BTM00483

>  <InChI>
InChI=1S/C18H23N4O10S/c1-30-11-7-10(20-18(21-11)31-2)22(33(28,29)9-5-3-8(19)4-6-9)16-14(25)12(23)13(24)15(32-16)17(26)27/h3-7,12-16,22-25H,19H2,1-2H3,(H,26,27)

>  <InChiKey>
BWUZBHSXWDAARZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(N)C=CC(S(=O)(=O)[NH](C2=CC(OC)=NC(OC)=N2)C3OC(C(O)C(O)C3O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N4O10S

>  <Major_Isotope_Mass>
487.113489

>  <ALogP>
-1.1189

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00483

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=CC(OC)=NC(OC)=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 O -3.8971 0.0 0.0 0
M  V30 17 N -2.598 -2.25 0.0 0
M  V30 18 O -1.299 -4.5 0.0 0
M  V30 19 N 7.7942 2.25 0.0 0
M  V30 20 C -5.1961 -0.75 0.0 0
M  V30 21 C 0.0 -5.25 0.0 0
M  V30 22 C 7.7942 3.75 0.0 0
M  V30 23 O 9.0932 4.5 0.0 0
M  V30 24 C 6.4951 4.5 0.0 0
M  V30 25 C 9.0932 6.0 0.0 0
M  V30 26 O 5.1961 3.75 0.0 0
M  V30 27 C 6.4951 6.0 0.0 0
M  V30 28 C 10.3923 6.75 0.0 0
M  V30 29 C 7.7942 6.75 0.0 0
M  V30 30 O 5.1961 6.75 0.0 0
M  V30 31 O 11.6913 6.0 0.0 0
M  V30 32 O 10.3923 8.25 0.0 0
M  V30 33 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 12 15
M  V30 34 1 14 17
M  V30 35 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\REH@LA@dhDOHfikgo`P@cIIBhhddmDedXeELhmGK@ecej@@@bjjjjZB@@@ !B|wbt^Hb}u{vH@gx?upI~@Ha}uwwW_Xc|b@KW@gx@bGvHo]^}b@JH@m_|_`CWo]_|_c?W?Gx@u{wWoXc|u?sW@`

>  <Molecule Name>
BTM00484

>  <Molecule Name 2>
BTM00484

>  <InChI>
InChI=1S/C18H22N4O10S/c1-30-11-7-10(20-18(21-11)31-2)22-33(28,29)9-5-3-8(4-6-9)19-16-14(25)12(23)13(24)15(32-16)17(26)27/h3-7,12-16,19,23-25H,1-2H3,(H,26,27)(H,20,21,22)

>  <InChiKey>
QSXAVTSZGLNMKT-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(S(=O)(=O)NC3=CC(OC)=NC(OC)=N3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O10S

>  <Major_Isotope_Mass>
486.105664

>  <ALogP>
-0.6659

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00484

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=CC(OC)=NC(OC)=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 O -3.8971 0.0 0.0 0
M  V30 17 N -2.598 -2.25 0.0 0
M  V30 18 O -1.299 -4.5 0.0 0
M  V30 19 N 7.7942 2.25 0.0 0
M  V30 20 C -5.1961 -0.75 0.0 0
M  V30 21 C 0.0 -5.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 O 9.0932 0.0 0.0 0
M  V30 24 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 12 15
M  V30 25 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasIR@LBBfBOQZ@HrRPjJIIKQIYFZ]XJu@@@QUS@@@ !BmGos^}_|bOsWoWx@bKu~O}_|bGrH?M^}u{vHoWx?uwsW@hc|u{wWoXb}_c~H?@

>  <Molecule Name>
BTM00485

>  <Molecule Name 2>
BTM00485

>  <InChI>
InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-12-8-13(22-2)17-14(16-12)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

>  <InChiKey>
WIYOSEJTAADVPJ-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC(=O)C)C=CC(S(=O)(=O)NC2=CC(OC)=NC(OC)=N2)=C1

>  <Synomyms>
Acetamide, N-(4-(((2,6-dimethoxy-4-pyrimidinyl)amino)sulfonyl)phenyl)-

>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16N4O5S

>  <Major_Isotope_Mass>
352.084141

>  <ALogP>
0.8026

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00485

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=CC(OC)=NC(OC)=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
ZZORFUFYDOWNEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTxIUhirTFIdTTQfTRbfTS`tmMUUTu@`a@ !B_e}WO\b}_e~W?D`B_dCHoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00486

>  <Molecule Name 2>
BTM00486

>  <InChI>
InChI=1S/C10H11BrO10/c11-2(8(16)17)1-3(12)20-10-6(15)4(13)5(14)7(21-10)9(18)19/h1,4-7,10,13-15H,(H,16,17)(H,18,19)/b2-1-

>  <InChiKey>
QUXTWEKXSJPZSZ-UPHRSURJSA-N

>  <SMILES>
C(/C=C(/C(=O)O)\Br)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11BrO10

>  <Major_Isotope_Mass>
369.953559

>  <ALogP>
-1.468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00486

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C=C(/C(=O)O)\Br)(=O)O

>  <Precursor_InChI>
InChI=1S/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
193.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 O 5.1961 -1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 O 6.0621 0.9999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 -3.0 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 O 7.7942 0.0 0.0 0
M  V30 19 O 5.1961 -3.5 0.0 0
M  V30 20 O 6.9282 -3.5 0.0 0
M  V30 21 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@BTEIUhirTFIdTTVTTJbfTS`tmSUUTu@`a@ !B_dAH@i_|_dCHoU\}R@I~Wy_|o`CHOTc|_e~H?Gy@rCuHOU\BR@KH?@

>  <Molecule Name>
BTM00487

>  <Molecule Name 2>
BTM00487

>  <InChI>
InChI=1S/C10H11BrO10/c11-2(1-3(12)13)9(19)21-10-6(16)4(14)5(15)7(20-10)8(17)18/h1,4-7,10,14-16H,(H,12,13)(H,17,18)/b2-1-

>  <InChiKey>
JVFYXUZJIHEHQA-UPHRSURJSA-N

>  <SMILES>
C(/C=C(/C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)\Br)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11BrO10

>  <Major_Isotope_Mass>
369.953559

>  <ALogP>
-1.468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00487

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C=C(/C(=O)O)\Br)(=O)O

>  <Precursor_InChI>
InChI=1S/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
193.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`AJntpqLbbbLrTiZZfBDP !B_c~H_]]}b@I~O}\B_`CW_]_|uwu~O}\B

>  <Molecule Name>
BTM00488

>  <Molecule Name 2>
BTM00488

>  <InChI>
InChI=1S/C6H6BrNO5/c7-3(6(12)13)1-4(9)8-2-5(10)11/h1H,2H2,(H,8,9)(H,10,11)(H,12,13)/b3-1-

>  <InChiKey>
PGKKQYQTYNJISH-IWQZZHSRSA-N

>  <SMILES>
C(/C=C(/C(=O)O)\Br)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6BrNO5

>  <Major_Isotope_Mass>
250.942934

>  <ALogP>
-0.5024

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00488

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C=C(/C(=O)O)\Br)(=O)O

>  <Precursor_InChI>
InChI=1S/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
193.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`JHYtpqLbbbrbLiZffBDP !B_`CW?Hc|_`CW_Xa}u?rH?Gx?uwu~O}_|

>  <Molecule Name>
BTM00489

>  <Molecule Name 2>
BTM00489

>  <InChI>
InChI=1S/C6H6BrNO5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h1H,2H2,(H,8,13)(H,9,10)(H,11,12)/b3-1-

>  <InChiKey>
USDPJTWRVQHGEK-IWQZZHSRSA-N

>  <SMILES>
C(/C=C(/C(=O)NCC(O)=O)\Br)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6BrNO5

>  <Major_Isotope_Mass>
250.942934

>  <ALogP>
-0.5024

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00489

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_SMILE>
C(/C=C(/C(=O)O)\Br)(=O)O

>  <Precursor_InChI>
InChI=1S/C4H3BrO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/b2-1-

>  <Precursor_InChIKey>
SOWPGKJPEXNMCS-UPHRSURJSA-N

>  <Precursor_Major_Isotope_Mass>
193.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmAbBqLbbbRbTJTtrbYHJXHJJfjih`@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?_c~woWz@bGwW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM00490

>  <Molecule Name 2>
BTM00490

>  <InChI>
InChI=1S/C13H12Br2O8/c14-5-1-4(3-16)2-6(15)10(5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-3,7-9,11,13,17-19H,(H,20,21)

>  <InChiKey>
KFGTYUFHERGDNS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Br)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O8

>  <Major_Isotope_Mass>
453.889892

>  <ALogP>
1.3988

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00490

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Br 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBt{\LS``\SHhhdheHVfBBbVP@@ !B_`CW?H`Bu{u~@Gx@upKW@h`BbOss^KQxu{vHoP

>  <Molecule Name>
BTM00491

>  <Molecule Name 2>
BTM00491

>  <InChI>
InChI=1S/C7H4Br2O5S/c8-5-1-4(3-10)2-6(9)7(5)14-15(11,12)13/h1-3H,(H,11,12,13)

>  <InChiKey>
QHCZKCNOFJWVMS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OS(O)(=O)=O)C(Br)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4Br2O5S

>  <Major_Isotope_Mass>
357.814618

>  <ALogP>
2.8082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00491

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvRt\sW]xLQ`PKDrJJJZIEJYQSYIQRsdijjjfifjfid@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?upI~O}]}bKwW@gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}\B

>  <Molecule Name>
BTM00492

>  <Molecule Name 2>
BTM00492

>  <InChI>
InChI=1S/C17H21Br2N3O8S/c18-8-3-7(5-23)15(13(19)14(8)27)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,8-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
HTDNXJZWPVYABL-UHFFFAOYSA-N

>  <SMILES>
BrC1C(O)=C(Br)C(C(=C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Br2N3O8S

>  <Major_Isotope_Mass>
584.94161

>  <ALogP>
-1.4409

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00492

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
SXRHGLQCOLNZPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 -2.2499 0.0 0
M  V30 2 C 9.0932 -3.0 0.0 0
M  V30 3 S 10.3923 -2.2499 0.0 0
M  V30 4 C 9.0932 -4.5 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 O 7.7942 -5.2499 0.0 0
M  V30 7 C 10.3923 -5.25 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 10.3923 -6.75 0.0 0
M  V30 10 C 11.6913 -4.5 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 O 11.6913 -7.5 0.0 0
M  V30 14 C 12.9903 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 7.7942 2.25 0.0 0
M  V30 17 N 10.3923 2.25 0.0 0
M  V30 18 C 12.9903 -6.75 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 11.6913 1.5 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 12.9903 2.25 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 12.9903 3.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@EAWPwdcf^xHa@QdTRbtTRRbtqRTTlmFjZZjffjfih@@ !B_`BH?M\BbKu~@M]}bOq~O}\BbKu~@M^}u{vH?M_|bOsW@gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00493

>  <Molecule Name 2>
BTM00493

>  <InChI>
InChI=1S/C17H24ClN3O8S/c18-15(14(25)9-2-1-5-29-7-9)30-8-11(16(26)20-6-13(23)24)21-12(22)4-3-10(19)17(27)28/h7,10-11,15H,1-6,8,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
MEKCZZSWSHTUTB-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(C(=O)C=1CCCOC1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24ClN3O8S

>  <Major_Isotope_Mass>
465.097263

>  <ALogP>
-2.8755

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00493

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVNJPUJYAXTLIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)C(=O)C=1CCCOC1

>  <Precursor_InChI>
InChI=1S/C7H8Cl2O2/c8-7(9)6(10)5-2-1-3-11-4-5/h4,7H,1-3H2

>  <Precursor_InChIKey>
HVNJPUJYAXTLIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
193.9901

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -1.0739 3.9781 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 C -2.0684 4.0826 0.0 0
M  V30 21 O -2.4751 3.1691 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 11 16
M  V30 25 1 14 18
M  V30 26 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@h@@HxYrRu[uIefUYnuYUzt\eZ`hJhjihh@@ !B_c|woPb}Mwsp_Gy?m{u~`Hc}|Otw@ha|mwq`fgy?u{u~`Ox@[M\PqWx?MpHw@`

>  <Molecule Name>
BTM00494

>  <Molecule Name 2>
BTM00494

>  <InChI>
InChI=1S/C14H14O10/c15-8-9(16)11(12(18)19)23-14(10(8)17)24-13(20)5-1-2-6-7(3-5)22-4-21-6/h1-3,8-11,14-17H,4H2,(H,18,19)

>  <InChiKey>
KALOMRKJJFHTKE-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC(=C1)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)OCO2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14O10

>  <Major_Isotope_Mass>
342.058697

>  <ALogP>
-0.5904

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00494

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDVJGIYXDVPQLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC(=C1)C(O)=O)OCO2

>  <Precursor_InChI>
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

>  <Precursor_InChIKey>
VDVJGIYXDVPQLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0266

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -3.0 0.0 0
M  V30 10 C 4.3301 -3.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 O 1.8549 -3.6691 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 2.2616 -4.5826 0.0 0
M  V30 16 O 3.2561 -4.4781 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 14
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`qaP@D@UhwlbbTRRbeTkN|uA@tTP@@ !B_c|woPb}Mwsp_Gy?M{vH__A}_c?W_FBZ_g}luqCE

>  <Molecule Name>
BTM00495

>  <Molecule Name 2>
BTM00495

>  <InChI>
InChI=1S/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)

>  <InChiKey>
FWHKWFNOFSQUIU-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC(=C1)C(=O)NCC(O)=O)OCO2

>  <Synomyms>
{[(2H-1,3-Benzodioxol-5-yl)(hydroxy)methylidene]amino}acetate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9NO5

>  <Major_Isotope_Mass>
223.048072

>  <ALogP>
0.3752

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00495

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDVJGIYXDVPQLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC(=C1)C(O)=O)OCO2

>  <Precursor_InChI>
InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

>  <Precursor_InChIKey>
VDVJGIYXDVPQLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0266

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 5.1961 1.5 0.0 0
M  V30 6 N 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 N 3.4641 1.5 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 N 8.6602 2.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 8
M  V30 36 1 14 19
M  V30 37 2 16 17
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVRIH@BJMDgJfamo`XTPICHhhdhddhhcmBheELhfNKDo@cghBBjijjZjjihf@@@ !BRKu~Wtc|RKuWoTb}R@IW@g{_ROqHoU^}U{u~PDb}R@I~Ww{_ROqHoWy@RKuH@gx@rCwH?Ky_bOq~PL`}RCuW@l`BrOp

>  <Molecule Name>
BTM00496

>  <Molecule Name 2>
BTM00496

>  <InChI>
InChI=1S/C21H25FN4O9/c1-2-25-8-10(20(33)35-21-15(30)13(28)14(29)16(34-21)19(31)32)12(27)9-7-11(22)18(24-17(9)25)26-5-3-23-4-6-26/h7-8,13-16,21,23,28-30H,2-6H2,1H3,(H,31,32)

>  <InChiKey>
IHLPXLSDBDBAHJ-UHFFFAOYSA-N

>  <SMILES>
C1(F)=C(N2CCNCC2)N=C3C(=C1)C(=O)C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=O)=CN3CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H25FN4O9

>  <Major_Isotope_Mass>
496.160557

>  <ALogP>
-0.1476

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00496

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(F)=C(N2CCNCC2)N=C3C(=C1)C(=O)C(C(O)=O)=CN3CC

>  <Precursor_InChI>
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.1284

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 N 8.6602 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 9.5262 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 C 5.1961 -0.4999 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 N 10.3923 2.4999 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 4.3301 3.0 0.0 0
M  V30 22 O 3.4641 -1.5 0.0 0
M  V30 23 N 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 7 8
M  V30 28 1 14 19
M  V30 29 2 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwhR@BTtekjsVBPrJJIJIIJJH{PiQgKI|F@`jjZjfibP@@ !BbKu~Oxc|bKwWoXb}b@KW?Gx?bOrHo]^}u{u~@Hb}b@I~Owx?b@JHoWx@bKvH?Hb}_c~H?@

>  <Molecule Name>
BTM00497

>  <Molecule Name 2>
BTM00497

>  <InChI>
InChI=1S/C17H20FN5O4/c1-2-22-9-11(17(27)20-8-13(24)25)14(26)10-7-12(18)16(21-15(10)22)23-5-3-19-4-6-23/h7,9,19H,2-6,8H2,1H3,(H,20,27)(H,24,25)

>  <InChiKey>
SDFFAENUKKOGKN-UHFFFAOYSA-N

>  <SMILES>
C1(F)=C(N2CCNCC2)N=C3C(=C1)C(=O)C(C(=O)NCC(O)=O)=CN3CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20FN5O4

>  <Major_Isotope_Mass>
377.149932

>  <ALogP>
0.818

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00497

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(F)=C(N2CCNCC2)N=C3C(=C1)C(=O)C(C(O)=O)=CN3CC

>  <Precursor_InChI>
InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
IDYZIJYBMGIQMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.1284

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 18 O -3.4641 -3.4999 0.0 0
M  V30 19 C -1.732 -3.4999 0.0 0
M  V30 20 C -3.4641 -4.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0
M  V30 23 C -4.3301 -4.9999 0.0 0
M  V30 24 C -2.598 -4.9999 0.0 0
M  V30 25 O -0.866 -4.9999 0.0 0
M  V30 26 O -5.1961 -4.4999 0.0 0
M  V30 27 O -4.3301 -5.9999 0.0 0
M  V30 28 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 6 8
M  V30 29 1 14 15
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@J@A^bT\u{ADYEDeMCDedheELhj\lzoX@a`@jjjf``@@ !B@T@h_E^B?d@A`Lc|UxK~PD`}oe~h@b`}\Cup@lb}R@J~@L`}R@I~Wxc|_dCHOT`}U?qH?Dc|

>  <Molecule Name>
BTM00498

>  <Molecule Name 2>
BTM00498

>  <InChI>
InChI=1S/C19H17ClO8/c20-11-3-1-2-10(8-11)13(21)9-4-6-12(7-5-9)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)

>  <InChiKey>
DBYKTHCDLIVTLY-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17ClO8

>  <Major_Isotope_Mass>
408.061195

>  <ALogP>
2.0838

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00498

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFARANORDJNAEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)C2=CC=C(O)C=C2)C=CC1

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-3-1-2-10(8-11)13(16)9-4-6-12(15)7-5-9/h1-8,15H

>  <Precursor_InChIKey>
RFARANORDJNAEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 S -2.598 -2.9999 0.0 0
M  V30 18 O -3.598 -2.9999 0.0 0
M  V30 19 O -1.598 -2.9999 0.0 0
M  V30 20 O -2.598 -3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 6 8
M  V30 21 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAQ@A^bgHH`HQdTRTtLRVRdirsh@a`@iX@@@ !Be{uWPky_esvWoU^Boe?~PE\}UpJ~Gy]]MpLA_u_]ewqs^KSxU}t

>  <Molecule Name>
BTM00499

>  <Molecule Name 2>
BTM00499

>  <InChI>
InChI=1S/C13H9ClO5S/c14-11-3-1-2-10(8-11)13(15)9-4-6-12(7-5-9)19-20(16,17)18/h1-8H,(H,16,17,18)

>  <InChiKey>
KHRCFFLRVQXAAZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)C2=CC=C(OS(O)(=O)=O)C=C2)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H9ClO5S

>  <Major_Isotope_Mass>
311.985922

>  <ALogP>
3.4932

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00499

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFARANORDJNAEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)C2=CC=C(O)C=C2)C=CC1

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-3-1-2-10(8-11)13(16)9-4-6-12(15)7-5-9/h1-8,15H

>  <Precursor_InChIKey>
RFARANORDJNAEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 2.598 1.0 0.0 0
M  V30 16 N 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 3.4641 -0.4999 0.0 0
M  V30 20 N 1.732 -0.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 5.1961 -1.5 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{ip@G^SdhDDyKUdfyYm^ugVQJbejjjj@Bjj`@@ !B_c~Ho]]}u?q~w{]}bKwW_]\B_m~~Owx@uwwW@h`B_`A~@H`Bu?rH?M^}bKwW?Gx?bOp

>  <Molecule Name>
BTM00500

>  <Molecule Name 2>
BTM00500

>  <InChI>
InChI=1S/C14H23N5O7/c1-4-15-12-17-13(16-5(2)3)19-14(18-12)26-11-8(22)6(20)7(21)9(25-11)10(23)24/h5-9,11,20-22H,4H2,1-3H3,(H,23,24)(H2,15,16,17,18,19)

>  <InChiKey>
IINIMSMXEOGYKG-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(N=C1NC(C)C)NCC)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N5O7

>  <Major_Isotope_Mass>
373.159748

>  <ALogP>
-0.7432

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00500

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NFMIMWNQWAWNDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(N=C1NC(C)C)NCC)O

>  <Precursor_InChI>
InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

>  <Precursor_InChIKey>
NFMIMWNQWAWNDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
197.1276

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.2499 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 6.4951 1.4999 0.0 0
M  V30 8 C 5.1961 3.7499 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 N 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 -2.25 0.0 0
M  V30 13 C 7.7942 2.2499 0.0 0
M  V30 14 C 6.4951 4.4999 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 3.8971 -3.0 0.0 0
M  V30 17 C 7.7942 3.75 0.0 0
M  V30 18 O -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.2499 0.0 0
M  V30 25 O -1.299 -4.4999 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.7499 0.0 0
M  V30 28 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 7 11
M  V30 29 1 12 16
M  V30 30 1 14 17
M  V30 31 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc`H@E@EDhykwdTTTTTRRNaTTrbXkWkAkuh@b@`jjijB@@ !B_c?W_Xa}upI~Owx?b@I~@M]}bGwW_Xa}bGwW@gx?b@Jw_Wz@upJH?K_|uwu~`Ox@_c?W@m\B

>  <Molecule Name>
BTM00501

>  <Molecule Name 2>
BTM00501

>  <InChI>
InChI=1S/C19H17NO8/c21-13-8-4-1-2-5-9(8)20-10-6-3-7-11(12(10)13)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-7,14-17,19,22-24H,(H,20,21)(H,25,26)

>  <InChiKey>
FHEQVAONIVRXSP-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(NC=3C1=CC=CC3)C=CC=C2OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17NO8

>  <Major_Isotope_Mass>
387.095417

>  <ALogP>
1.2304

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00501

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZTFXTYKRHQLIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(NC=3C1=CC=CC3)C=CC=C2O

>  <Precursor_InChI>
InChI=1S/C13H9NO2/c15-11-7-3-6-10-12(11)13(16)8-4-1-2-5-9(8)14-10/h1-7,15H,(H,14,16)

>  <Precursor_InChIKey>
YZTFXTYKRHQLIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.0633

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -5.5621 -2.866 0.0 0
M  V30 22 C -6.9282 -2.4999 0.0 0
M  V30 23 C -6.5621 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}kmBUEKUUUT@EU@@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJMCeR^|

>  <Molecule Name>
BTM00502

>  <Molecule Name 2>
BTM00502

>  <InChI>
InChI=1S/C16H22O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)

>  <InChiKey>
GOIPNXCDBCWGIA-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
1.2882

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00502

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(O)C=C1)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.1471 -4.299 0.0 0
M  V30 14 C -5.1961 -3.7499 0.0 0
M  V30 15 C -4.6471 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzIKJRUVh@Jh@@ !BMH^KAwA|M{pH_]B|_g~H?]C}_g?po[y?rj@@rP

>  <Molecule Name>
BTM00503

>  <Molecule Name 2>
BTM00503

>  <InChI>
InChI=1S/C10H14O4S/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

>  <InChiKey>
CDMCCEDQTPRWNI-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(OS(O)(=O)=O)C=C1)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
2.6976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00503

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(O)C=C1)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 N 1.732 1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -3.4641 -1.4999 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 N -4.3301 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwQH@H{@`gIZlEZS\lvoZ|kkBTwkUUUUUP@Tt@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c}~Oxa}lOr~O|b}LKv~Op`}oc}W_P`}

>  <Molecule Name>
BTM00504

>  <Molecule Name 2>
BTM00504

>  <InChI>
InChI=1S/C17H24N2O9/c18-6-10(7-26-9-3-1-8(2-4-9)5-11(19)20)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h1-4,10,12-15,17,21-23H,5-7,18H2,(H2,19,20)(H,24,25)

>  <InChiKey>
DMWOYQZOFRISNM-UHFFFAOYSA-N

>  <SMILES>
O(CC(OC1OC(C(O)=O)C(C(C1O)O)O)CN)C2=CC=C(CC(=O)N)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24N2O9

>  <Major_Isotope_Mass>
400.14818

>  <ALogP>
-1.7992

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00504

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)CN)C1=CC=C(CC(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)

>  <Precursor_InChIKey>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 1.4999 0.0 0
M  V30 2 C 18.1865 2.2499 0.0 0
M  V30 3 O 18.1865 3.7499 0.0 0
M  V30 4 C 16.8874 1.4999 0.0 0
M  V30 5 O 15.5884 2.2499 0.0 0
M  V30 6 C 16.8874 0.0 0.0 0
M  V30 7 C 14.2894 1.4999 0.0 0
M  V30 8 O 18.1865 -0.75 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 N 12.9903 2.2499 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 O 15.5884 -2.25 0.0 0
M  V30 13 C 11.6913 1.4999 0.0 0
M  V30 14 O 12.9903 -0.75 0.0 0
M  V30 15 O 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 2.2499 0.0 0
M  V30 17 C 9.0932 1.4999 0.0 0
M  V30 18 C 7.7942 2.2499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 N 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwQH@I[@`gMV\v^QSQJJYKPjIKIJXRbuZjjjf`@jj`@@ !BROqHOWy@U?qH?Gy@RCu~PE\BR@IH@e\}_dA~Wu_|UsuW?Kx_eytw@xE?uuvW_M]]@U~W_M]]

>  <Molecule Name>
BTM00505

>  <Molecule Name 2>
BTM00505

>  <InChI>
InChI=1S/C17H24N2O9/c18-6-9(20)7-27-10-3-1-8(2-4-10)5-11(21)19-16-14(24)12(22)13(23)15(28-16)17(25)26/h1-4,9,12-16,20,22-24H,5-7,18H2,(H,19,21)(H,25,26)

>  <InChiKey>
UQMZAVJTUJSFSN-UHFFFAOYSA-N

>  <SMILES>
O(CC(O)CN)C1=CC=C(CC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24N2O9

>  <Major_Isotope_Mass>
400.14818

>  <ALogP>
-2.1054

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00505

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)CN)C1=CC=C(CC(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)

>  <Precursor_InChIKey>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 N 1.732 1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 N -4.3301 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbePr@IY`cAAI@DYIH]DehdleG^Vjj`@ibEJ@@ !B\{bt^Da}M{tH@da}o`@H@e_|RGvp@gx?rKvp_Wx?bKvH?Ox@bKt

>  <Molecule Name>
BTM00506

>  <Molecule Name 2>
BTM00506

>  <InChI>
InChI=1S/C11H16N2O6S/c12-6-10(19-20(15,16)17)7-18-9-3-1-8(2-4-9)5-11(13)14/h1-4,10H,5-7,12H2,(H2,13,14)(H,15,16,17)

>  <InChiKey>
WCBRERFBEFPKDA-UHFFFAOYSA-N

>  <SMILES>
O(CC(OS(O)(=O)=O)CN)C1=CC=C(CC(=O)N)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16N2O6S

>  <Major_Isotope_Mass>
304.072907

>  <ALogP>
-0.2033

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00506

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)CN)C1=CC=C(CC(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)

>  <Precursor_InChIKey>
UWMXVJVTKRSOPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 Cl 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 6.9282 1.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 7.7942 1.0 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.4999 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 0.866 -1.0 0.0 0
M  V30 23 C 8.6602 1.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 O 8.6602 2.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 O 8.6602 -0.4999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 8 10
M  V30 32 1 19 24
M  V30 33 1 27 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXAD@AFCGHamck`H`bHRYfy~Y[im^_bQKiYzBHbjZjjjfhh@@ !B@m\@_gwW?Hc|us}~@m\@_gwWo]_|b@Jwwwz}b@A~o]]}bGvwJU|Prbe@@m___c}~^OMx|pA~o]^}uqCJ

>  <Molecule Name>
BTM00507

>  <Molecule Name 2>
BTM00507

>  <InChI>
InChI=1S/C20H25Cl2NO8/c1-20(7-3-2-4-8-20)19(29)23-9-5-6-10(12(22)11(9)21)30-18-15(26)13(24)14(25)16(31-18)17(27)28/h5-6,13-16,18,24-26H,2-4,7-8H2,1H3,(H,23,29)(H,27,28)

>  <InChiKey>
CKOMLFTUSPKRRA-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)(C(=O)NC2=C(C(=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)Cl)Cl)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H25Cl2NO8

>  <Major_Isotope_Mass>
477.095722

>  <ALogP>
-0.0363

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00507

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)(C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl)C

>  <Precursor_InChI>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
301.0636

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 N 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 6.0621 6.0 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 7.0 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 C 4.3301 5.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 3.4641 7.5 0.0 0
M  V30 25 C 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 7.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^RAD@FOFdYKJi`XRZPH``HrJJJIQXqSRIQKSHkJJV\JCGPQEEMUTuMUSTq@@@ !BJP@xuF?JXITi@@^KJP@xuCcT[|iorfBUJP@GbscTEc?}|KvwNHm`eP^KXIU?_g}~Ec|xuAX?_[]`eVBUNMPxuAX?JPA`eQX?NMP

>  <Molecule Name>
BTM00508

>  <Molecule Name 2>
BTM00508

>  <InChI>
InChI=1S/C24H33ClN4O8S/c1-24(9-3-2-4-10-24)23(37)29-14-6-7-16(30)20(19(14)25)38-12-15(21(34)27-11-18(32)33)28-17(31)8-5-13(26)22(35)36/h6-7,13,15,30H,2-5,8-12,26H2,1H3,(H,27,34)(H,28,31)(H,29,37)(H,32,33)(H,35,36)

>  <InChiKey>
ZAXJOCNFFLIUOQ-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)(C(=O)NC2=C(C(=C(C=C2)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H33ClN4O8S

>  <Major_Isotope_Mass>
572.170763

>  <ALogP>
-1.7157

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00508

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)(C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl)C

>  <Precursor_InChI>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
301.0636

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.5125 2.3816 0.0 0
M  V30 11 C 0.0855 2.3816 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 O 2.049 3.8082 0.0 0
M  V30 17 C 0.549 3.8082 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C -0.3326 5.0217 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 15 21
M  V30 30 1 16 17
M  V30 31 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkqJ@LRgAFoIFoYpAFRRFJJJIIIQESKQNKxN^kU@uAMQUSQP@@ !BCvwZGqLX@HyRTC?QTe@lI|CF_P`SFDuO@Hx@c`x@UHP?tRpgO}DlIye@DqaMStuO@HyRTC?QO}D

>  <Molecule Name>
BTM00509

>  <Molecule Name 2>
BTM00509

>  <InChI>
InChI=1S/C16H20N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,19-22H,17H2,1H3,(H,23,24)

>  <InChiKey>
WVTUDVMVECMJCL-UHFFFAOYSA-N

>  <SMILES>
CC1=CC([NH](S(=O)(=O)C2=CC=C(N)C=C2)C3OC(C(O)C(O)C3O)C(O)=O)=NO1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N3O9S

>  <Major_Isotope_Mass>
430.092025

>  <ALogP>
-0.858

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00509

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

>  <Precursor_InChI>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.0521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.3703 -0.1398 0.0 0
M  V30 10 C -0.1567 -2.2417 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 O -2.374 -1.2546 0.0 0
M  V30 14 C -1.624 -2.5536 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.2341 -3.9239 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 O 9.0932 4.5 0.0 0
M  V30 20 C 6.4951 4.5 0.0 0
M  V30 21 C 9.0932 6.0 0.0 0
M  V30 22 O 5.1961 3.75 0.0 0
M  V30 23 C 6.4951 6.0 0.0 0
M  V30 24 C 10.3923 6.75 0.0 0
M  V30 25 C 7.7942 6.75 0.0 0
M  V30 26 O 5.1961 6.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 O 10.3923 8.25 0.0 0
M  V30 29 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 15
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkqJ@LBCAAdufoYpAFRREQQIIEYQJJYQZ\ZsQkTCAIUUUSQP@@ !BaR@pXc?QsJ^SzDuO@H{jXK}~sJ_Lir_LiV@@cn?jsJ\@clrgTe@@ciOh@H{LiuIPTeAMSpBN@Hx

>  <Molecule Name>
BTM00510

>  <Molecule Name 2>
BTM00510

>  <InChI>
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19-29(25,26)9-4-2-8(3-5-9)17-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,17,20-22H,1H3,(H,18,19)(H,23,24)

>  <InChiKey>
MZRHXWAVHGYGKI-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=NO1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19N3O9S

>  <Major_Isotope_Mass>
429.0842

>  <ALogP>
-0.405

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00510

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

>  <Precursor_InChI>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.0521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 N -0.1045 -1.4945 0.0 0
M  V30 16 C -0.9135 -0.0932 0.0 0
M  V30 17 N -1.0826 -1.7024 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.2225 0.8577 0.0 0
M  V30 20 C -2.5608 -0.6284 0.0 0
M  V30 21 C -2.2007 1.0657 0.0 0
M  V30 22 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 17 18
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcqp@CNBAANRuYInV[WmmQJCDmVjjjjd@J@@@ !BRxR_f^i`pLYKaFj`gydZhL@fRxSKaNi`zf@SfFCjKIa~@Ha}bOrH@ha}

>  <Molecule Name>
BTM00511

>  <Molecule Name 2>
BTM00511

>  <InChI>
InChI=1S/C12H13N3O7/c16-7-8(17)10(11(19)20)21-12(9(7)18)22-15-6-4-2-1-3-5(6)13-14-15/h1-4,7-10,12,16-18H,(H,19,20)

>  <InChiKey>
DZVVDWJHPZVXBY-UHFFFAOYSA-N

>  <SMILES>
N1=NN(C2=C1C=CC=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13N3O7

>  <Major_Isotope_Mass>
311.07535

>  <ALogP>
-0.38

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00511

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASOKPJOREAFHNY-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=NN(C2=C1C=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H

>  <Precursor_InChIKey>
ASOKPJOREAFHNY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
135.0432

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 2.5 0.0 0 CHG=1
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 4.3301 3.0 0.0 0
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 N 2.598 1.0 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 3.4641 -0.4999 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 4.3301 -2.0 0.0 0
M  V30 17 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqhBDBTEIP@`DyIEBeEdhipUP@UUT@@@ !B_`CW_Xa}upJH@gx@_`BH@m_|bOsWoXb}u?q~Oxc|_c|

>  <Molecule Name>
BTM00512

>  <Molecule Name 2>
BTM00512

>  <InChI>
InChI=1S/C11H22N5S/c1-7(2)12-9-14-10(13-8(3)4)16-11(15-9)17(5)6/h7-8H,1-6H3,(H2,12,13,14,15,16)/q+1

>  <InChiKey>
QLGNLYVYDAAOPQ-UHFFFAOYSA-N

>  <SMILES>
CC(C)NC1=NC(NC(C)C)=NC([S+](C)C)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22N5S

>  <Major_Isotope_Mass>
256.159592

>  <ALogP>
-0.0468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00512

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NC1=NC(NC(C)C)=NC(SC)=N1

>  <Precursor_InChI>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <Precursor_InChIKey>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1361

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 1.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -1.732 1.5 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 9 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`hBH@PkU`ejwlIQrS\rollvrJT\m@PMUUTtP@@ !B_]_|us}~_]^}bC}~?M\?_kvH@Gx?_gwW@k___kwW_Xa}m?sWwwx?_`A~o]^}up

>  <Molecule Name>
BTM00513

>  <Molecule Name 2>
BTM00513

>  <InChI>
InChI=1S/C13H13NO10/c15-4-5-3-6(1-2-7(5)14(21)22)23-13-10(18)8(16)9(17)11(24-13)12(19)20/h1-4,8-11,13,16-18H,(H,19,20)

>  <InChiKey>
OLQKNQZVJHXSPG-UHFFFAOYSA-N

>  <SMILES>
C1(C=O)=C([N+](=O)[O-])C=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13NO10

>  <Major_Isotope_Mass>
343.053946

>  <ALogP>
0.2384

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00513

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLYPHUGUKGMURE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H

>  <Precursor_InChIKey>
XLYPHUGUKGMURE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0218

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 4.3301 -2.9999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 C 6.9282 -1.4999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 O -2.598 1.0 0.0 0
M  V30 26 O -3.4641 -0.4999 0.0 0
M  V30 27 O -2.598 -1.9999 0.0 0
M  V30 28 C 6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 7 9
M  V30 29 1 17 21
M  V30 30 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@J@BJMzhykADILrjwK\vkNpPR}wAAESUATCPP@@ !BRHJ~@Ba}e?sH?CC|Usvp_\a}?c~W@`E_bHIWoWy@uwwH?Sy@_e~W@e\BbHJH`db}U{vWoSy@

>  <Molecule Name>
BTM00514

>  <Molecule Name 2>
BTM00514

>  <InChI>
InChI=1S/C19H17ClO8/c20-11-8-10(13(21)9-4-2-1-3-5-9)6-7-12(11)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)

>  <InChiKey>
HSQUGWTYHJIGRD-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)C2=CC=CC=C2)C=CC1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17ClO8

>  <Major_Isotope_Mass>
408.061195

>  <ALogP>
1.9564

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00514

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)C2=CC=CC=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,15H

>  <Precursor_InChIKey>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 O 4.3301 -2.9999 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 C 6.0621 -1.9999 0.0 0
M  V30 17 C 5.1961 -0.4999 0.0 0
M  V30 18 C 6.9282 -1.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 7 9
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAQ@BJtZpHc`QdTTRRTfcbRXINXHHef@@@@@ !Bu{v~_}]|BMuW?X?}bKqO_C]|bwatN@c]_`@woS]|_c|woS^}_c|

>  <Molecule Name>
BTM00515

>  <Molecule Name 2>
BTM00515

>  <InChI>
InChI=1S/C13H9ClO5S/c14-11-8-10(6-7-12(11)19-20(16,17)18)13(15)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)

>  <InChiKey>
LFPDLQQHQAGUQI-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)C2=CC=CC=C2)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H9ClO5S

>  <Major_Isotope_Mass>
311.985922

>  <ALogP>
3.3658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00515

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)C2=CC=CC=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,15H

>  <Precursor_InChIKey>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 5.1961 5.5 0.0 0
M  V30 18 C 4.3301 4.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 3.4641 4.5 0.0 0
M  V30 23 C 4.3301 3.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 2.598 4.0 0.0 0
M  V30 27 C 3.4641 2.5 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 C 2.598 3.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 9 12
M  V30 36 1 27 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\AH@IOOfG@dckhTP@cIEDheLdihimLddhmGAMEgjB`hifZB`fJX@@@ !Bo]\@_`KWOw{|b@A~_]]}upA~oX`?_c}~@h`?_`JHoXb}u{vH@Gz}bC}~?M\Bb@JHo]^}upA~@Gz}bOsW?M_|bKvH@Gx

>  <Molecule Name>
BTM00516

>  <Molecule Name 2>
BTM00516

>  <InChI>
InChI=1S/C23H25N3O8S/c24-15(23(33)34)7-9-19(28)26-16(22(32)25-11-20(29)30)12-35-18-10-14(6-8-17(18)27)21(31)13-4-2-1-3-5-13/h1-6,8,10,15-16,27H,7,9,11-12,24H2,(H,25,32)(H,26,28)(H,29,30)(H,33,34)

>  <InChiKey>
GCUBDFWWYNYNEN-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=O)C2=CC=CC=C2)C=CC1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H25N3O8S

>  <Major_Isotope_Mass>
503.136236

>  <ALogP>
0.1496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00516

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)C2=CC=CC=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-11-8-10(6-7-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,15H

>  <Precursor_InChIKey>
FUUHDAKJQKNBEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 S 6.4951 -3.0 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 O 5.7451 -4.299 0.0 0
M  V30 14 O 7.2452 -4.299 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 O 1.299 -3.0 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 C 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.75 0.0 0
M  V30 28 O -3.8971 -3.0 0.0 0
M  V30 29 Cl 11.6913 -3.0 0.0 0
M  V30 30 C 10.3923 -0.75 0.0 0
M  V30 31 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 30 31
M  V30 31 1 7 9
M  V30 32 1 18 22
M  V30 33 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPEL@BECK@fiemg`HbPHNbLbbbRRfdRabfRTVgXDbjFn``biZhJ`ZbH@@@ !BUsu~Wu\BrKuWOU\}R@IW?I\Bo`CHO[Ox]OaWOT`B_e~H?E\B_e}~PL`}RCuWOU\}UpIH@d`BepI~Wu\}

>  <Molecule Name>
BTM00517

>  <Molecule Name 2>
BTM00517

>  <InChI>
InChI=1S/C18H16Cl2O10S/c19-9-5-7(1-3-11(9)21)31(27,28)8-2-4-12(10(20)6-8)29-18-15(24)13(22)14(23)16(30-18)17(25)26/h1-6,13-16,18,21-24H,(H,25,26)

>  <InChiKey>
RTPWIHQLWBNCQW-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(S(=O)(=O)C2=CC(Cl)=C(O)C=C2)C=CC1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl2O10S

>  <Major_Isotope_Mass>
493.984123

>  <ALogP>
2.471

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00517

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWDGALQKQJSBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(S(=O)(=O)C2=CC(Cl)=C(O)C=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C12H8Cl2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H

>  <Precursor_InChIKey>
PWDGALQKQJSBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.952

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 -2.0 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 -3.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 Br 4.3301 -2.0 0.0 0
M  V30 13 O 3.4641 -3.5 0.0 0
M  V30 14 O 1.732 -3.4999 0.0 0
M  V30 15 O 0.0 -1.4999 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 O 4.3301 0.0 0.0 0
M  V30 18 C -0.866 -2.0 0.0 0
M  V30 19 O -0.866 0.9999 0.0 0
M  V30 20 C -1.732 -0.5 0.0 0
M  V30 21 C -0.866 -3.0 0.0 0
M  V30 22 C -1.732 -1.5 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 O 0.0 -3.5 0.0 0
M  V30 25 O -1.732 -3.5 0.0 0
M  V30 26 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 11 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 11
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ai@BRMYpTmzNXLSVIdTTTRbTTuTtrbXkMXHJbZjjih`@@ !BbGvH?Gx?_`BH_Xa}u{wW?Hc|_c}~O}_|_c~w_Wz@bGwW?Hc|m?sW_Wz@_`A~O}_|u?p

>  <Molecule Name>
BTM00518

>  <Molecule Name 2>
BTM00518

>  <InChI>
InChI=1S/C13H12Br2O11/c14-2-1(11(21)22)3(15)9(6(18)4(2)16)25-13-8(20)5(17)7(19)10(26-13)12(23)24/h5,7-8,10,13,16-20H,(H,21,22)(H,23,24)

>  <InChiKey>
CZGDGOTXRAWEDE-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C1=C(Br)C(O)=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O11

>  <Major_Isotope_Mass>
501.874635

>  <ALogP>
0.8457

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00518

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(Br)C(O)=C(O)C(O)=C1Br

>  <Precursor_InChI>
InChI=1S/C7H4Br2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)

>  <Precursor_InChIKey>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
325.8425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 Br 2.598 1.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 O 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 -0.4999 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 O 6.0621 -2.9999 0.0 0
M  V30 20 C 6.9282 -1.4999 0.0 0
M  V30 21 C 6.0621 1.0 0.0 0
M  V30 22 C 6.9282 -0.4999 0.0 0
M  V30 23 O 7.7942 -2.0 0.0 0
M  V30 24 O 5.1961 1.5 0.0 0
M  V30 25 O 6.9282 1.5 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ai@BBtYwdmzNXLQVIdTTTtRbUfTTrbYKMXHJIjjjih`@@ !Bu?q~@M^}b@KW?M_|_c}~@M^}u{wWoXa}u?sW?K^}_hCW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM00519

>  <Molecule Name 2>
BTM00519

>  <InChI>
InChI=1S/C13H12Br2O11/c14-2-1(11(21)22)3(15)5(17)9(4(2)16)25-13-8(20)6(18)7(19)10(26-13)12(23)24/h6-8,10,13,16-20H,(H,21,22)(H,23,24)

>  <InChiKey>
RITUTWBFKJAXAE-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C1=C(Br)C(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O11

>  <Major_Isotope_Mass>
501.874635

>  <ALogP>
0.8457

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00519

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(Br)C(O)=C(O)C(O)=C1Br

>  <Precursor_InChI>
InChI=1S/C7H4Br2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)

>  <Precursor_InChIKey>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
325.8425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 Br 1.732 1.4999 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 O 3.4641 2.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ai@BBtZwdmzNXLQVIdTTTtRfNbTTrbYKMXHJIjjjih`@@ !B_e}WOTb}epI~Wwy_R@IWOTb}rKu~PLb}_e}H@kx@rCuH@gy_bOq~PL`}RCuW@d`BrOp

>  <Molecule Name>
BTM00520

>  <Molecule Name 2>
BTM00520

>  <InChI>
InChI=1S/C13H12Br2O11/c14-2-1(3(15)5(17)6(18)4(2)16)12(24)26-13-9(21)7(19)8(20)10(25-13)11(22)23/h7-10,13,16-21H,(H,22,23)

>  <InChiKey>
ZLLGKGBCOGLAOA-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=C(Br)C(O)=C(O)C(O)=C1Br)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O11

>  <Major_Isotope_Mass>
501.874635

>  <ALogP>
0.8457

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00520

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(Br)C(O)=C(O)C(O)=C1Br

>  <Precursor_InChI>
InChI=1S/C7H4Br2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)

>  <Precursor_InChIKey>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
325.8425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.5 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 Br 3.4641 1.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 O 5.1961 2.4999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`q@CDEjpX`qEXfQQQSQJXyQdhHJIjf@@@ !B_`BH?M_|bGu~@Gx@uwvH?M_|u?q~O}_|_`CW_]_|_`CW_P

>  <Molecule Name>
BTM00521

>  <Molecule Name 2>
BTM00521

>  <InChI>
InChI=1S/C9H7Br2NO6/c10-4-3(9(18)12-1-2(13)14)5(11)7(16)8(17)6(4)15/h15-17H,1H2,(H,12,18)(H,13,14)

>  <InChiKey>
JIVCNTALTFTNGJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(Br)C(O)=C(O)C(O)=C1Br)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Br2NO6

>  <Major_Isotope_Mass>
382.864011

>  <ALogP>
1.8113

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00521

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(Br)C(O)=C(O)C(O)=C1Br

>  <Precursor_InChI>
InChI=1S/C7H4Br2O5/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h10-12H,(H,13,14)

>  <Precursor_InChIKey>
RZMMKKHHNDGXPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
325.8425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 O 3.4641 -1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 0.0 -1.4999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 4.3301 -1.9999 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 5.1961 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 1.732 -3.4999 0.0 0
M  V30 18 C 4.3301 -2.9999 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 O 6.0621 0.0 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 C -1.732 -1.5 0.0 0
M  V30 23 O 3.4641 -3.4999 0.0 0
M  V30 24 O 5.1961 -3.4999 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C -1.732 -3.4999 0.0 0
M  V30 27 C 0.0 -3.4999 0.0 0
M  V30 28 C -2.598 -2.0 0.0 0
M  V30 29 C -2.598 -3.0 0.0 0
M  V30 30 C -1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 12 17
M  V30 31 1 15 19
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XA@@I@DNKLfnalbbTTTRTRtrfbtUf`SbVqsTEPUQTCQAD@@@ !Bb@I~@Ha}u?sH@gy_mwu~`Ox@BCwHo]_|bOrw?Hc|`S?W_Wz@_`C~@Hb}_c?W@m\BbOsW@hc|bKw~@@

>  <Molecule Name>
BTM00522

>  <Molecule Name 2>
BTM00522

>  <InChI>
InChI=1S/C21H23NO8/c1-10-6-5-9-13(11(10)2)22-14-8-4-3-7-12(14)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h3-9,15-18,21-25H,1-2H3,(H,26,27)

>  <InChiKey>
DAHIGOGKMFBIOR-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(NC2=CC=CC(C)=C2C)=C1C(=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>
1-O-[2-(2,3-Dimethylanilino)benzoyl]hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23NO8

>  <Major_Isotope_Mass>
417.142367

>  <ALogP>
2.4188

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00522

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HYYBABOKPJLUIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(NC2=CC=CC(C)=C2C)=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
HYYBABOKPJLUIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1102

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 N 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.4999 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 1.299 -2.9999 0.0 0
M  V30 15 C 5.1961 -5.25 0.0 0
M  V30 16 C 1.299 -4.4999 0.0 0
M  V30 17 C 0.0 -2.2499 0.0 0
M  V30 18 C 0.0 -5.2499 0.0 0
M  V30 19 C 2.598 -5.2499 0.0 0
M  V30 20 C -1.299 -2.9999 0.0 0
M  V30 21 C -1.299 -4.4999 0.0 0
M  V30 22 C 0.0 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 11 15
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Q`@DBAhvQQJIQJIVZIQSleZ`hF`BB@@@ !Bo`BH@e_|RGuWw[y@b@I~Os\Be?r~@Da}uww^@Gx?upKW_Xa}uwwW@gx?

>  <Molecule Name>
BTM00523

>  <Molecule Name 2>
BTM00523

>  <InChI>
InChI=1S/C17H18N2O3/c1-11-6-5-9-14(12(11)2)19-15-8-4-3-7-13(15)17(22)18-10-16(20)21/h3-9,19H,10H2,1-2H3,(H,18,22)(H,20,21)

>  <InChiKey>
AITMNIYURNLIBF-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(NC2=CC=CC(C)=C2C)=C1C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18N2O3

>  <Major_Isotope_Mass>
298.131742

>  <ALogP>
3.3844

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00523

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HYYBABOKPJLUIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(NC2=CC=CC(C)=C2C)=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
HYYBABOKPJLUIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1102

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -4.4999 0.0 0
M  V30 2 C 0.0 -3.4999 0.0 0
M  V30 3 O -0.866 -2.9999 0.0 0
M  V30 4 C 0.866 -3.0 0.0 0
M  V30 5 O 0.866 -1.9999 0.0 0
M  V30 6 C 1.732 -3.4999 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 O 1.732 -4.4999 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 1.732 1.5 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C 3.4641 2.5 0.0 0
M  V30 25 C 1.732 2.5 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C 2.598 3.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O 2.598 4.0 0.0 0
M  V30 31 C -2.598 -1.9999 0.0 0
M  V30 32 C 1.732 4.5 0.0 0
M  V30 33 C -2.098 -2.866 0.0 0
M  V30 34 C -3.4641 -2.4999 0.0 0
M  V30 35 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 9 10
M  V30 36 1 25 28
M  V30 37 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPI@@@DBNMCOHklbfbTTrTLTttRRVrRdDdFvVNZjjjif@@@Jjh@@@ !B_c?WoXa}b@I~Oxb}uwvHoWx?bOq~Oxa}bKu~@Gx?bOrH?M\B?`CHo[x`Uwth?KC|yssgOCB}UwuH_M\BBCu~@E|VeR|

>  <Molecule Name>
BTM00524

>  <Molecule Name 2>
BTM00524

>  <InChI>
InChI=1S/C26H30O9/c1-26(2,3)15-9-5-13(6-10-15)18(27)17(19(28)14-7-11-16(34-4)12-8-14)23-21(30)20(29)22(31)24(35-23)25(32)33/h5-12,17,20-24,29-31H,1-4H3,(H,32,33)

>  <InChiKey>
BEUJBUVVWLDLDI-UHFFFAOYSA-N

>  <SMILES>
C(C(C=1C=CC(C(C)(C)C)=CC1)=O)(C(C=2C=CC(=CC2)OC)=O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30O9

>  <Major_Isotope_Mass>
486.188983

>  <ALogP>
2.2258

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00524

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNEFYCZVKIDDMS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C=1C=CC(C(C)(C)C)=CC1)=O)C(C=2C=CC(=CC2)OC)=O

>  <Precursor_InChI>
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3

>  <Precursor_InChIKey>
XNEFYCZVKIDDMS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.1568

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 Cl 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 4.3301 -1.9999 0.0 0
M  V30 8 C 2.598 -2.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 Cl 2.598 -3.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@K@FBM{IZmADDbEQFQQQSSHqJJYQ\dELDQEUUTtP@@ !BMstw_Gx?_`@wOXb}MswW_Gx?_c|wO_y?u?pwoWx@m?u~O}_|M?pHoS^}u{t

>  <Molecule Name>
BTM00525

>  <Molecule Name 2>
BTM00525

>  <InChI>
InChI=1S/C12H11Cl3O8/c13-2-1-3(4(14)5(15)6(2)16)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h1,7-10,12,16-19H,(H,20,21)

>  <InChiKey>
CKGMTGVBYBIGRA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1O)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O8

>  <Major_Isotope_Mass>
387.95195

>  <ALogP>
1.6136

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00525

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1O)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

>  <Precursor_InChIKey>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.4999 0.0 0
M  V30 2 C 2.598 2.2499 0.0 0
M  V30 3 C 2.598 3.7499 0.0 0
M  V30 4 C 1.299 1.4999 0.0 0
M  V30 5 Cl 3.8971 4.4999 0.0 0
M  V30 6 C 1.299 4.5 0.0 0
M  V30 7 O 1.299 0.0 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 O 1.299 6.0 0.0 0
M  V30 10 C 0.0 3.75 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 Cl -1.299 1.5 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@K@FBM{IZmADDbMQFQQQSQHsJJYQ\dELDQEUUTtP@@ !BUsuW@gy__dAWO\b}UsvW?Gy_R@I~W{x@rCuH@gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM00526

>  <Molecule Name 2>
BTM00526

>  <InChI>
InChI=1S/C12H11Cl3O8/c13-2-1-3(16)4(14)5(15)9(2)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h1,6-8,10,12,16-19H,(H,20,21)

>  <InChiKey>
FEAPYNLPTSQBEV-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1OC2OC(C(O)C(O)C2O)C(O)=O)Cl)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O8

>  <Major_Isotope_Mass>
387.95195

>  <ALogP>
1.6136

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00526

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1O)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

>  <Precursor_InChIKey>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 O 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVpPTcf^xH`dPhHrJJJZXiQJJ[IJJV\eADQUTsUSTp@@ !BbKu~Ox`Bu{vH_Wx@bGu~Ox`BbOrHoX`BbKu~@H`BupJH@gx@bKu~@H`BbOrHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM00527

>  <Molecule Name 2>
BTM00527

>  <InChI>
InChI=1S/C16H19Cl2N3O8S/c17-12-8(22)3-9(14(26)13(12)18)30-5-7(15(27)20-4-11(24)25)21-10(23)2-1-6(19)16(28)29/h3,6-7,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
LPXSOZQRAUBETK-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O8S

>  <Major_Isotope_Mass>
483.026991

>  <ALogP>
-0.0658

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00527

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1O)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

>  <Precursor_InChIKey>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVrPTcf^xH``PZHrJJJIPySJJ[IJJV\UADTUTsUSTp@@ !B_c~Ho]^}bOq~O}_|_c~HoXa}u{vH?Gx?bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00528

>  <Molecule Name 2>
BTM00528

>  <InChI>
InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
NJQKHSTUPYEONZ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1O)Cl)O)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O8S

>  <Major_Isotope_Mass>
483.026991

>  <ALogP>
-0.1932

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00528

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1O)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

>  <Precursor_InChIKey>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopH`GIvQT\sW]xHadPHHMDYEEEMLemDhildhiYrTuUUUTsUSTr@@ !B_`BH@m\BbGu~@M]}_`BH?M_|u?rHoWx@bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00529

>  <Molecule Name 2>
BTM00529

>  <InChI>
InChI=1S/C16H20Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,9,14,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
PQLBBDHJKHWEDU-UHFFFAOYSA-N

>  <SMILES>
ClC1C(=C(C(C(=C1O)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O8S

>  <Major_Isotope_Mass>
519.003669

>  <ALogP>
-1.4758

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00529

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1O)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H

>  <Precursor_InChIKey>
ZIIRLFNUZROIBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 1.0 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 N 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 C 6.9282 2.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 F 4.3301 4.0 0.0 0
M  V30 12 C 3.4641 2.4999 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 C 6.9282 4.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.6961 -1.366 0.0 0
M  V30 20 C 6.1961 -0.5 0.0 0
M  V30 21 O 1.732 1.5 0.0 0
M  V30 22 N 7.7942 3.9999 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 O -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 O 0.866 -2.0 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -0.866 -2.9999 0.0 0
M  V30 35 O -2.598 1.0 0.0 0
M  V30 36 O -3.4641 -0.4999 0.0 0
M  V30 37 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 8 12
M  V30 38 1 15 18
M  V30 39 1 17 22
M  V30 40 1 19 20
M  V30 41 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejY\ID@BFJbnaekhT\RPHaRPrJJJJJJIHjIYsJIQSJKcQrHJiKIxFBHjJjZZZjjihj`@@ !B_`BH@m\BbKu~@M^}_`A~Oxc|bOsW?M\B_c?W?Hb}bKu~@GwW@m]~@Hc|u?q~@M^}upHw_Wz@upJH?K_|uwu~`Ox@_c?W?M\B

>  <Molecule Name>
BTM00530

>  <Molecule Name 2>
BTM00530

>  <InChI>
InChI=1S/C23H25ClFN3O9/c24-13-14-10(7-12(25)15(13)27-5-3-26-4-6-27)16(29)11(8-28(14)9-1-2-9)22(35)37-23-19(32)17(30)18(31)20(36-23)21(33)34/h7-9,17-20,23,26,30-32H,1-6H2,(H,33,34)

>  <InChiKey>
DIJJWYCBKAUCPL-UHFFFAOYSA-N

>  <SMILES>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCNCC4)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H25ClFN3O9

>  <Major_Isotope_Mass>
541.126335

>  <ALogP>
0.0972

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00530

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UGQWPWIPFYFCFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCNCC4)C(O)=O

>  <Precursor_InChI>
InChI=1S/C17H17ClFN3O3/c18-13-14-10(7-12(19)15(13)21-5-3-20-4-6-21)16(23)11(17(24)25)8-22(14)9-1-2-9/h7-9,20H,1-6H2,(H,24,25)

>  <Precursor_InChIKey>
UGQWPWIPFYFCFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
365.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 10.3923 2.2499 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 N 11.6913 4.4999 0.0 0
M  V30 6 C 9.0932 4.4999 0.0 0
M  V30 7 N 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 F 9.0932 5.9999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 7.7942 -0.7499 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 14.2894 4.4999 0.0 0
M  V30 17 C 12.9903 6.7499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 11.1423 -2.049 0.0 0
M  V30 20 C 11.8923 -0.75 0.0 0
M  V30 21 O 5.1961 2.25 0.0 0
M  V30 22 N 14.2894 5.9999 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 O 5.1961 -2.25 0.0 0
M  V30 25 N 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 12
M  V30 30 1 15 18
M  V30 31 1 17 22
M  V30 32 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`RBD@BFJabnmc`HaRPrJJJJJJIHjIYsIScQrHJiKJBHjJjZZZfJ`@@ !B_`BH@m\BbKu~@M^}_`A~Oxc|b@KW@m_|_c?W@hb}bKu~@GwW@m]~@Hc|u?q~@M^}upKWoWx?upH

>  <Molecule Name>
BTM00531

>  <Molecule Name 2>
BTM00531

>  <InChI>
InChI=1S/C19H20ClFN4O4/c20-15-16-11(7-13(21)17(15)24-5-3-22-4-6-24)18(28)12(9-25(16)10-1-2-10)19(29)23-8-14(26)27/h7,9-10,22H,1-6,8H2,(H,23,29)(H,26,27)

>  <InChiKey>
INSRGUROZWMSLK-UHFFFAOYSA-N

>  <SMILES>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCNCC4)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20ClFN4O4

>  <Major_Isotope_Mass>
422.115711

>  <ALogP>
1.0628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00531

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UGQWPWIPFYFCFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C2N(C3CC3)C=C(C(=O)C2=CC(F)=C1N4CCNCC4)C(O)=O

>  <Precursor_InChI>
InChI=1S/C17H17ClFN3O3/c18-13-14-10(7-12(19)15(13)21-5-3-20-4-6-21)16(23)11(17(24)25)8-22(14)9-1-2-9/h7-9,20H,1-6H2,(H,24,25)

>  <Precursor_InChIKey>
UGQWPWIPFYFCFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
365.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 Br 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`qAXblSHhhdheJhieDrWhpPTUUUMD@@ !BbGvH@gx?_`BH_Xb}u?rH@gx?_c~woWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00532

>  <Molecule Name 2>
BTM00532

>  <InChI>
InChI=1S/C12H11Br3O7/c13-3-1-4(14)9(5(15)2-3)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
KECNWQUISGPTBR-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(Br)C=C(Br)C=C1Br)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br3O7

>  <Major_Isotope_Mass>
503.805489

>  <ALogP>
2.3878

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00532

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Br)C=C(Br)C=C1Br

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Br 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\FHpHEbZqLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_`CW@h`Buwu~@Ha}_`CW?H`Bb@JH?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM00533

>  <Molecule Name 2>
BTM00533

>  <InChI>
InChI=1S/C16H20Br3N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
MAUNNRLGWKWBDS-UHFFFAOYSA-N

>  <SMILES>
OC1=C(Br)C(C(Br)=CC1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br3N3O7S

>  <Major_Isotope_Mass>
634.857207

>  <ALogP>
-0.6002

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00533

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Br)C=C(Br)C=C1Br

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <Precursor_InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 8.6602 5.4999 0.0 0
M  V30 10 Cl 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqp`GIvRNYkn|DPpHeDFbLbbbbTRnbTTvRTTlxjZjjjjYjijY@@ !B_`CW@h`Buwu~@Ha}_`CW@m_|b@JH@hc|bGvH@gx?bGwWoXa}_c~H?Gx?bGvH_Xc|bOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM00534

>  <Molecule Name 2>
BTM00534

>  <InChI>
InChI=1S/C17H22Cl3N3O7S/c1-30-14-7(18)4-8(19)15(13(14)20)31-6-10(16(27)22-5-12(25)26)23-11(24)3-2-9(21)17(28)29/h4,7,9-10,15H,2-3,5-6,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
IHWMICXBCIOKHU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(Cl)=CC1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22Cl3N3O7S

>  <Major_Isotope_Mass>
517.024404

>  <ALogP>
-0.8482

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00534

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCVOGSZTONGSQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(Cl)C=C1Cl)Cl)OC

>  <Precursor_InChI>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

>  <Precursor_InChIKey>
WCVOGSZTONGSQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.9405

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 Br 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 O 5.1961 -1.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 -3.0 0.0 0
M  V30 18 C 6.9282 -1.5 0.0 0
M  V30 19 O 7.7942 0.0 0.0 0
M  V30 20 O 5.1961 -3.5 0.0 0
M  V30 21 O 6.9282 -3.5 0.0 0
M  V30 22 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@i@BTdkSdyKTFHsDrJJJ[QPjJYQ^cRuSUUTu@`b@ !Bb@JH_Wx@bOq~Ox`Bu?rH_]^}_`Cp@g{_bGwW__A}bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM00535

>  <Molecule Name 2>
BTM00535

>  <InChI>
InChI=1S/C10H10Br2O10/c11-1(7(16)17)2(12)9(20)22-10-5(15)3(13)4(14)6(21-10)8(18)19/h3-6,10,13-15H,(H,16,17)(H,18,19)/b2-1+

>  <InChiKey>
ZTXWGMXCEKPPIQ-OWOJBTEDSA-N

>  <SMILES>
C(/C(=C(/C(O)=O)\Br)/Br)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10Br2O10

>  <Major_Isotope_Mass>
447.864071

>  <ALogP>
-0.9086

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00535

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNMPRXRQYSFRP-OWOJBTEDSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\Br)/Br)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H2Br2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+

>  <Precursor_InChIKey>
PMNMPRXRQYSFRP-OWOJBTEDSA-N

>  <Precursor_Major_Isotope_Mass>
271.8319

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 Br 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJPIJaNpqFqLbbbefReKTuLDI@ !B_c~H_]]}_c~H@gx?upI~@M]}upKW_Wx?u?p

>  <Molecule Name>
BTM00536

>  <Molecule Name 2>
BTM00536

>  <InChI>
InChI=1S/C6H5Br2NO5/c7-3(4(8)6(13)14)5(12)9-1-2(10)11/h1H2,(H,9,12)(H,10,11)(H,13,14)/b4-3+

>  <InChiKey>
CHHVTPYREFFTEJ-ONEGZZNKSA-N

>  <SMILES>
C(/C(=C(/C(O)=O)\Br)/Br)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H5Br2NO5

>  <Major_Isotope_Mass>
328.853446

>  <ALogP>
0.057

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00536

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNMPRXRQYSFRP-OWOJBTEDSA-N

>  <Precursor_SMILE>
C(/C(=C(/C(O)=O)\Br)/Br)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H2Br2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+

>  <Precursor_InChIKey>
PMNMPRXRQYSFRP-OWOJBTEDSA-N

>  <Precursor_Major_Isotope_Mass>
271.8319

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAr@NRLFJ\`bDfUuefvZLmz@BjjjZH@@ !BrKu~Wt`BRKuHoT`BrKuH@kx@rCuH@gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM00537

>  <Molecule Name 2>
BTM00537

>  <InChI>
InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
PFUGOKWIRNXFOW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(Cl)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13ClO7

>  <Major_Isotope_Mass>
304.03498

>  <ALogP>
0.6796

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00537

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

>  <Precursor_InChIKey>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0028

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 O -0.866 2.9999 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 Cl 2.598 1.0 0.0 0
M  V30 11 C 1.732 2.5 0.0 0
M  V30 12 Cl 0.866 4.0 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@K@BLM{IZmADRbMQFQQQQJYRjJYQ\TELDQQUUTtP@@ !BUsu~Wu\BrKuWOWy@UsuH@gy_U?rW?Kx@rCuH@gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM00538

>  <Molecule Name 2>
BTM00538

>  <InChI>
InChI=1S/C12H11Cl3O8/c13-2-1-3(14)9(4(15)5(2)16)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h1,6-8,10,12,16-19H,(H,20,21)

>  <InChiKey>
CGBMVEZLKYMGKR-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(O)C(Cl)=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O8

>  <Major_Isotope_Mass>
387.95195

>  <ALogP>
1.9958

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00538

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 O 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVQ`Tcf^xH`TPhHrJJJZXiQJJ[IJJV\eADQUTsUSTp@@ !BbKu~Ox`Bu{vH_Wx@bGu~Ox`BbOrHoX`BbKu~@H`BupJH@gx@bKu~@H`BbOrHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM00539

>  <Molecule Name 2>
BTM00539

>  <InChI>
InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(14(26)12(18)13(6)25)30-5-8(15(27)20-4-11(23)24)21-10(22)2-1-7(19)16(28)29/h3,7-8,25-26H,1-2,4-5,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

>  <InChiKey>
NLSHOKBJUODNNV-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(O)C(Cl)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O8S

>  <Major_Isotope_Mass>
483.026991

>  <ALogP>
0.189

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00539

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 Cl 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopK@KQVSPTcf^xHc`QJHrJJKQI[QJJ[IJJVLEAAEUTsUSTp@@ !BbGvH?Gx?_`BHoXb}bOq~Owx?bKvHoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00540

>  <Molecule Name 2>
BTM00540

>  <InChI>
InChI=1S/C16H19Cl2N3O8S/c17-6-3-7(18)13(26)14(12(6)25)30-5-9(15(27)20-4-11(23)24)21-10(22)2-1-8(19)16(28)29/h3,8-9,25-26H,1-2,4-5,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

>  <InChiKey>
AFDHUPIRFVQEGJ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(O)C(Cl)=CC(Cl)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O8S

>  <Major_Isotope_Mass>
483.026991

>  <ALogP>
0.189

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00540

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 O 7.7942 6.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopH`GIvPt\sW]xHa`PJHuDYEEEMDlcDhildhiYrTuUUUTsUSTr@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M_|bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00541

>  <Molecule Name 2>
BTM00541

>  <InChI>
InChI=1S/C16H20Cl3N3O8S/c17-9-12(26)10(18)14(11(19)13(9)27)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,9,14,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
AQRZDEMXTFETRV-UHFFFAOYSA-N

>  <SMILES>
ClC1C(O)=C(Cl)C(C(Cl)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O8S

>  <Major_Isotope_Mass>
519.003669

>  <ALogP>
-1.4758

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00541

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H

>  <Precursor_InChIKey>
NHOATJNESSAPCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9198

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 Cl 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 7.7942 -3.0 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 O 9.5262 -2.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O 6.9282 1.4999 0.0 0
M  V30 25 O 8.6602 1.4999 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 7 10
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AI@BZlxM^cfBHEDYEEDeDhXeLidhfRbVBBbijjjZH@@ !B?Hb}b@A~Ow{|bOrHo]^}b@A~@GxBm}}~@m_|bKwW_Xa}mpA~@m___c}~?H`@_kwWo]\

>  <Molecule Name>
BTM00542

>  <Molecule Name 2>
BTM00542

>  <InChI>
InChI=1S/C15H16Cl2O9/c1-2-24-14(23)5-3-6(16)11(7(17)4-5)25-15-10(20)8(18)9(19)12(26-15)13(21)22/h3-4,8-10,12,15,18-20H,2H2,1H3,(H,21,22)

>  <InChiKey>
ZEADFGAYNNXDOC-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16Cl2O9

>  <Major_Isotope_Mass>
410.017137

>  <ALogP>
1.4591

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00542

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMKNGSJJEMFQOT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

>  <Precursor_InChIKey>
WMKNGSJJEMFQOT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.985

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 S 6.9282 -1.5 0.0 0
M  V30 9 Cl 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 7.4282 -2.366 0.0 0
M  V30 13 O 6.4282 -0.6339 0.0 0
M  V30 14 O 7.7942 -1.0 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@s@BZMYw`QG@`TQdTTRTRdLZYJBBbVZ`@@ !BbOq~@Hb}u?rH?Hc|u{u~@Ha}bGvt^?M{u?q~Ox`BbGvH@`

>  <Molecule Name>
BTM00543

>  <Molecule Name 2>
BTM00543

>  <InChI>
InChI=1S/C9H8Cl2O6S/c1-2-16-9(12)5-3-6(10)8(7(11)4-5)17-18(13,14)15/h3-4H,2H2,1H3,(H,13,14,15)

>  <InChiKey>
GVODLQUHNSFAPN-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OS(O)(=O)=O)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8Cl2O6S

>  <Major_Isotope_Mass>
313.941864

>  <ALogP>
2.8685

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00543

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMKNGSJJEMFQOT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C9H8Cl2O3/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,12H,2H2,1H3

>  <Precursor_InChIKey>
WMKNGSJJEMFQOT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.985

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 7.7942 -2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 7.2452 1.299 0.0 0
M  V30 7 C 5.7451 1.299 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 1.5 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 C -1.299 -4.5 0.0 0
M  V30 19 O -3.8971 -3.0 0.0 0
M  V30 20 C -5.1961 -2.25 0.0 0
M  V30 21 O -6.4951 -3.0 0.0 0
M  V30 22 C -5.1961 -0.75 0.0 0
M  V30 23 C -7.7942 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C -6.4951 0.0 0.0 0
M  V30 26 C -9.0932 -3.0 0.0 0
M  V30 27 C -7.7942 -0.75 0.0 0
M  V30 28 O -6.4951 1.5 0.0 0
M  V30 29 O -9.0932 -4.5 0.0 0
M  V30 30 O -10.3923 -2.25 0.0 0
M  V30 31 O -9.0932 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 16 17
M  V30 32 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PE@@@DIDbnmckglbfdQRTTRrrbTTrb|BFVZjj`HJjjjZH@@ !B_dBW@d`BrKvs~GSxR@KHoT`BrKu~wt`BrKuWO\b}R@IH@lb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM00544

>  <Molecule Name 2>
BTM00544

>  <InChI>
InChI=1S/C21H30O10/c1-10-9-13(30-19-16(24)14(22)15(23)17(31-19)18(25)26)11(2)8-12(10)29-7-5-6-21(3,4)20(27)28/h8-9,14-17,19,22-24H,5-7H2,1-4H3,(H,25,26)(H,27,28)

>  <InChiKey>
QKNDZRTUFCTLDT-UHFFFAOYSA-N

>  <SMILES>
O(CCCC(C)(C)C(O)=O)C=1C(=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C1)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O10

>  <Major_Isotope_Mass>
442.183897

>  <ALogP>
1.3293

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00544

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C

>  <Precursor_InChI>
InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

>  <Precursor_InChIKey>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1518

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.25 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 7.2452 1.299 0.0 0
M  V30 8 C 5.7451 1.299 0.0 0
M  V30 9 O 10.3923 -2.25 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 11.6913 -3.0 0.0 0
M  V30 13 O 11.6913 1.5 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 11.6913 -4.5 0.0 0
M  V30 17 C 12.9903 -2.25 0.0 0
M  V30 18 O 14.2894 0.0 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 O 10.3923 -5.25 0.0 0
M  V30 21 O 12.9903 -5.25 0.0 0
M  V30 22 O 14.2894 -3.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C 0.0 -2.25 0.0 0
M  V30 26 C -2.598 -0.75 0.0 0
M  V30 27 C -1.299 1.5 0.0 0
M  V30 28 C -1.299 -3.0 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 C -1.299 -4.5 0.0 0
M  V30 31 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 14 17
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PE@@@DACHdlbjglbbTbbJbTrTVlTRrlBvNZjjjjjZ`HJ`@@ !B_`CW_@c|MsvHo_NxMKc~_}_|B@HwoWx@m?vHoWx?upHw?@c|BKtwoS^}bKu~opc|bKtwOXb}BOpH@hb}

>  <Molecule Name>
BTM00545

>  <Molecule Name 2>
BTM00545

>  <InChI>
InChI=1S/C21H30O10/c1-10-9-13(11(2)8-12(10)22)29-7-5-6-21(3,4)20(28)31-19-16(25)14(23)15(24)17(30-19)18(26)27/h8-9,14-17,19,22-25H,5-7H2,1-4H3,(H,26,27)

>  <InChiKey>
ZCHBKWXQVFKOAT-UHFFFAOYSA-N

>  <SMILES>
O(CCCC(C)(C)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C=2C(=CC(O)=C(C2)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O10

>  <Major_Isotope_Mass>
442.183897

>  <ALogP>
1.3293

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00545

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C

>  <Precursor_InChI>
InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

>  <Precursor_InChIKey>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1518

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.25 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 9.0932 0.0 0.0 0
M  V30 4 C 6.4952 0.0 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 7.2452 1.299 0.0 0
M  V30 8 C 5.7452 1.299 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 12.9904 -0.75 0.0 0
M  V30 12 O 11.6913 1.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 1.5 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}aP@D@Ujs\bbTbQbJTTRrrUjjij`HJ@@@ !B_`BH?M\BbKwW__MxmGbH?M\B_`BHo]]}upKW_]\B_c?W_Wx@uwu~Owx?uwt

>  <Molecule Name>
BTM00546

>  <Molecule Name 2>
BTM00546

>  <InChI>
InChI=1S/C17H25NO5/c1-11-9-14(12(2)8-13(11)19)23-7-5-6-17(3,4)16(22)18-10-15(20)21/h8-9,19H,5-7,10H2,1-4H3,(H,18,22)(H,20,21)

>  <InChiKey>
RZFXJXBYWICDGX-UHFFFAOYSA-N

>  <SMILES>
O(CCCC(C)(C)C(=O)NCC(O)=O)C=1C(=CC(O)=C(C1)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H25NO5

>  <Major_Isotope_Mass>
323.173273

>  <ALogP>
2.2949

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00546

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCC(C)(C)C(O)=O)C=1C(=CC(O)=C(C1)C)C

>  <Precursor_InChI>
InChI=1S/C15H22O4/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9,16H,5-7H2,1-4H3,(H,17,18)

>  <Precursor_InChIKey>
VJICDPYDJADQNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1518

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flepp@IN|AANZldwKMkvheQRuUUU@A@@@ !B_g~wo_C}|Gq~_?A}m{wp__A|_g}~_?A}|Gwp_Gy?|KwpoWy?

>  <Molecule Name>
BTM00547

>  <Molecule Name 2>
BTM00547

>  <InChI>
InChI=1S/C10H13N3O6/c14-4-5(15)7(9(17)18)19-8(6(4)16)13-10-11-2-1-3-12-10/h1-8,14-16H,(H,17,18)(H,11,12,13)

>  <InChiKey>
RWRPUJQLDFZTQB-UHFFFAOYSA-N

>  <SMILES>
N(C1=NC=CC=N1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13N3O6

>  <Major_Isotope_Mass>
271.080435

>  <ALogP>
-2.0476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00547

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJXQPZWIHJMPQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=NC=CC=N1

>  <Precursor_InChI>
InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)

>  <Precursor_InChIKey>
LJXQPZWIHJMPQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
95.04834

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@J@B\UZJ\eAbILswrs[KANCAAEUUSQ@@@ !BR@IHoWy@_e}H@d`BrKu~PD`Bo`CHOTc|_e~H?Gy@rCuHOU_|ROqH?@

>  <Molecule Name>
BTM00548

>  <Molecule Name 2>
BTM00548

>  <InChI>
InChI=1S/C12H13BrO8/c13-4-2-1-3-5(6(4)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,14-17H,(H,18,19)

>  <InChiKey>
NRSGDJYZUAVEON-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13BrO8

>  <Major_Isotope_Mass>
363.979379

>  <ALogP>
0.6236

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00548

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 10
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@J@BBUZJ\eAbYEEDeMBhieDrS`pPTUUTtP@@ !Bu{wW?Gx?_`CWo]^}u?sW?Gx?m{u~`M\BbOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM00549

>  <Molecule Name 2>
BTM00549

>  <InChI>
InChI=1S/C12H13BrO8/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12,14-17H,(H,18,19)

>  <InChiKey>
QDKIHMKPWJCDEA-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13BrO8

>  <Major_Isotope_Mass>
363.979379

>  <ALogP>
0.6236

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00549

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deTD`BxLQIf^vFBBH@@ !BuwwW?Gx?_`CW_]]}u?q~O}^}

>  <Molecule Name>
BTM00550

>  <Molecule Name 2>
BTM00550

>  <InChI>
InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3

>  <InChiKey>
WEUFQISIJPSTBM-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=C(OC)C=CC1

>  <Synomyms>
2-BROMO-6-METHOXYPHENOL

>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7BrO2

>  <Major_Isotope_Mass>
201.962942

>  <ALogP>
2.6768

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00550

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0211

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
JPBDMIWPTFDFEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 N 3.4641 -1.5 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 N 4.3301 0.0 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 6 7
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmip@DXYpPEVbgI\bbRbJbTTrbhqpVfjjjjZX@@ !B_`CW@h`B_`A~@H`BupJH@hb}_c~H@ha}_`BHoWx?b@JH@m^}bKvHoP

>  <Molecule Name>
BTM00551

>  <Molecule Name 2>
BTM00551

>  <InChI>
InChI=1S/C9H13N5O7/c10-7-12-8(14-9(20)13-7)11-5-3(17)1(15)2(16)4(21-5)6(18)19/h1-5,15-17H,(H,18,19)(H4,10,11,12,13,14,20)

>  <InChiKey>
QWDBFOROYHMPMJ-UHFFFAOYSA-N

>  <SMILES>
C=1(NC(=O)N=C(N1)N)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13N5O7

>  <Major_Isotope_Mass>
303.081498

>  <ALogP>
-2.3617

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00551

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MASBWURJQFFLOO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(NC(=O)N=C(N1)N)N

>  <Precursor_InChI>
InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)

>  <Precursor_InChIKey>
MASBWURJQFFLOO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0494

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.2499 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 C 5.1961 -2.2499 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 5.1961 -5.2499 0.0 0
M  V30 8 C 7.7942 -5.25 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 5.1961 -6.7499 0.0 0
M  V30 12 C 7.7942 -6.75 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 6.4951 -7.5 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 O -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 O 1.299 -3.0 0.0 0
M  V30 21 C -1.299 -2.9999 0.0 0
M  V30 22 C -3.8971 0.0 0.0 0
M  V30 23 C -2.598 -2.2499 0.0 0
M  V30 24 O -1.299 -4.4999 0.0 0
M  V30 25 O -3.8971 1.5 0.0 0
M  V30 26 O -5.1961 -0.7499 0.0 0
M  V30 27 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 10 13
M  V30 28 1 12 14
M  V30 29 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@NCghykRYfUW}efvYFuXkV`@@BjjjZB@@ !Bo\a_?hIHOTb]etB~o\`_og~A`dbBR@Lwo\a__cuW@c]__cuWOTb}M?qWWwy__dA~OU_]Up

>  <Molecule Name>
BTM00552

>  <Molecule Name 2>
BTM00552

>  <InChI>
InChI=1S/C19H18O8/c20-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-9,14-17,19,21-23H,(H,24,25)

>  <InChiKey>
FZCXIQKUSIIMMV-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=CC=C2)=CC=C(C=C1)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O8

>  <Major_Isotope_Mass>
374.100168

>  <ALogP>
1.1646

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00552

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NPFYZDNDJHZQKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=CC=C2)=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H

>  <Precursor_InChIKey>
NPFYZDNDJHZQKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 O -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -3.4641 -3.4999 0.0 0
M  V30 16 C -1.732 -3.4999 0.0 0
M  V30 17 C -3.4641 -4.4999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 10 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAR@HHpPp@cIIChdlihdiJbeZ`@f@@@@@ !B}OlKnp`BUwqH?SC|?c|h_[A}?c~HoWx?b@JH_Wx@bOrH@gx@

>  <Molecule Name>
BTM00553

>  <Molecule Name 2>
BTM00553

>  <InChI>
InChI=1S/C13H10O5S/c14-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)18-19(15,16)17/h1-9H,(H,15,16,17)

>  <InChiKey>
QJOBWZFQIMVABC-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)C2=CC=CC=C2)=CC=C(C=C1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O5S

>  <Major_Isotope_Mass>
278.024894

>  <ALogP>
2.574

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00553

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NPFYZDNDJHZQKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)C2=CC=CC=C2)=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H

>  <Precursor_InChIKey>
NPFYZDNDJHZQKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.068

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 6 7
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAr@AJmENR`bDfUuYYmfcGA`@jjjih`@@ !Bu?pA`C]}u?sW?E\}u?q~@M_|mwu~`M_|bOrw?M]}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM00554

>  <Molecule Name 2>
BTM00554

>  <InChI>
InChI=1S/C13H15ClO7/c14-7-3-1-6(2-4-7)5-20-13-10(17)8(15)9(16)11(21-13)12(18)19/h1-4,8-11,13,15-17H,5H2,(H,18,19)

>  <InChiKey>
IZTFKGGFOJMUHI-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(Cl)C=C1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO7

>  <Major_Isotope_Mass>
318.05063

>  <ALogP>
0.3726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00554

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTHGDVCPCZKZKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(Cl)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

>  <Precursor_InChIKey>
PTHGDVCPCZKZKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0185

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 S 0.0 -0.5 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklBPAWSBHdHRYWUjf`@jV@@ !BMpHA@K]}M?pw?M^}MwpwoS]||{`tnC^}

>  <Molecule Name>
BTM00555

>  <Molecule Name 2>
BTM00555

>  <InChI>
InChI=1S/C7H7ClO4S/c8-7-3-1-6(2-4-7)5-12-13(9,10)11/h1-4H,5H2,(H,9,10,11)

>  <InChiKey>
AAJLMRQDTRUVDF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(Cl)C=C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7ClO4S

>  <Major_Isotope_Mass>
221.975357

>  <ALogP>
1.9685

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00555

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTHGDVCPCZKZKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(Cl)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

>  <Precursor_InChIKey>
PTHGDVCPCZKZKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0185

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.4999 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 5.1961 -5.25 0.0 0
M  V30 13 O 5.1961 -6.75 0.0 0
M  V30 14 C 6.4951 -7.5 0.0 0
M  V30 15 O 6.4951 -9.0 0.0 0
M  V30 16 C 7.7942 -6.75 0.0 0
M  V30 17 C 7.7942 -9.7499 0.0 0
M  V30 18 O 7.7942 -5.2499 0.0 0
M  V30 19 C 9.0932 -7.5 0.0 0
M  V30 20 C 7.7942 -11.2499 0.0 0
M  V30 21 C 9.0932 -8.9999 0.0 0
M  V30 22 O 10.3923 -6.75 0.0 0
M  V30 23 O 6.4951 -12.0 0.0 0
M  V30 24 O 9.0932 -11.9999 0.0 0
M  V30 25 O 10.3923 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 10 12
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HLzMV}GdTRbRRJTRbfTTmIJuAAEUUTtP@@ !Boe~W_T`}UpJ~Wzc|ewthOW@}UpIp?Lb}R@J~@L`}R@I~Wxc|_dCHOT`}UpIH@l`B

>  <Molecule Name>
BTM00556

>  <Molecule Name 2>
BTM00556

>  <InChI>
InChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)

>  <InChiKey>
HVFINIMQRFKIPD-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O9

>  <Major_Isotope_Mass>
356.110732

>  <ALogP>
-0.7023

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00556

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QELSKZZBTMNZEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OCCC

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

>  <Precursor_InChIKey>
QELSKZZBTMNZEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.9999 0.0 0
M  V30 2 O 7.2942 0.1339 0.0 0
M  V30 3 O 8.2942 1.866 0.0 0
M  V30 4 O 6.9282 1.4999 0.0 0
M  V30 5 O 8.6602 0.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 4.3301 0.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpPu`AFRRGQIYSIRTmP@SU@@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@bc]J@H

>  <Molecule Name>
BTM00557

>  <Molecule Name 2>
BTM00557

>  <InChI>
InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)

>  <InChiKey>
WEKBGFBWJOHXKR-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OS(O)(=O)=O)(=O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O6S

>  <Major_Isotope_Mass>
260.035459

>  <ALogP>
0.7071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00557

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QELSKZZBTMNZEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OCCC

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

>  <Precursor_InChIKey>
QELSKZZBTMNZEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.5 0.0 0
M  V30 2 N 5.1961 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 O 8.6602 2.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwIq@HFCMWh}GlxHc`QdRbRfRtRbfrRbecASRuMTsUSTtBDH !BbKvH?Hb}_`BH@h`BbGu~@H`BbOrH_Xc|_c~H_]^}bGu~Ox`B_c~H_Xa}b@JH@gx?_`BH_Wx?bOp

>  <Molecule Name>
BTM00558

>  <Molecule Name 2>
BTM00558

>  <InChI>
InChI=1S/C16H19ClN4O7S/c17-21-8-1-3-11(22)12(5-8)29-7-10(15(26)19-6-14(24)25)20-13(23)4-2-9(18)16(27)28/h1,3,5,9-10H,2,4,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)/b21-8+

>  <InChiKey>
IPWKMQMUZJNMJX-ODCIPOBUSA-N

>  <SMILES>
C/1(\C=C(C(=O)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=N/Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClN4O7S

>  <Major_Isotope_Mass>
446.066298

>  <ALogP>
-2.0513

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00558

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITUYMTWJWYTELW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C/1(\C=CC(=O)C=C1)=N/Cl

>  <Precursor_InChI>
InChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H

>  <Precursor_InChIKey>
ITUYMTWJWYTELW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.9981

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 5.9999 0.0 0
M  V30 2 N 7.7942 6.75 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 C 10.3923 6.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 O 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwIq@HFCMWh}GlxHc`QdRbRfRtRbfrRbecASRuMTsUSTtBDD !B_c~HoXc|_c~H_Xa}bOq~Oxb}bKvH?Hb}_`BH@m\Bb@I~@Hb}_`BH?Hc|bKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM00559

>  <Molecule Name 2>
BTM00559

>  <InChI>
InChI=1S/C16H19ClN4O7S/c17-21-8-1-3-11(22)12(5-8)29-7-10(15(26)19-6-14(24)25)20-13(23)4-2-9(18)16(27)28/h1,3,5,9-10H,2,4,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)/b21-8-

>  <InChiKey>
IPWKMQMUZJNMJX-WNFQYIGGSA-N

>  <SMILES>
C/1(\C=CC(=O)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=N/Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClN4O7S

>  <Major_Isotope_Mass>
446.066298

>  <ALogP>
-2.0513

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00559

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITUYMTWJWYTELW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C/1(\C=CC(=O)C=C1)=N/Cl

>  <Precursor_InChI>
InChI=1S/C6H4ClNO/c7-8-5-1-3-6(9)4-2-5/h1-4H

>  <Precursor_InChIKey>
ITUYMTWJWYTELW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.9981

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 1.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 O -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -4.3301 -4.9999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 O -0.866 -4.9999 0.0 0
M  V30 21 O -5.1961 -4.4999 0.0 0
M  V30 22 O -4.3301 -5.9999 0.0 0
M  V30 23 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaHBH@PhwlejvDh{HihhdTheELhaRBehBBjjjZH@@ !BR@I~PLb}R@I~w|b}_dCHoW{_rKuH@kx@rCuH@gy_bOq~PL`}RCuW?Dc|ROp

>  <Molecule Name>
BTM00560

>  <Molecule Name 2>
BTM00560

>  <InChI>
InChI=1S/C13H15NO9/c1-5-4-6(2-3-7(5)14(20)21)22-13-10(17)8(15)9(16)11(23-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
RKLQXSUKTCODIO-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C)[N+](=O)[O-]

>  <Synomyms>
3-Methyl-4-nitrophenyl hexopyranosiduronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO9

>  <Major_Isotope_Mass>
329.074681

>  <ALogP>
0.883

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00560

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PIIZYNQECPTVEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(O)C=C1)C)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3

>  <Precursor_InChIKey>
PIIZYNQECPTVEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 O 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 5.1486 2.5932 0.0 0
M  V30 8 C 5.9576 3.9945 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 4.4795 3.3364 0.0 0
M  V30 12 O 6.7007 4.6636 0.0 0
M  V30 13 C 4.9795 4.2024 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 7.6518 4.3546 0.0 0
M  V30 18 O 4.5727 5.1159 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 5.1605 5.9249 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopj@A^wafgQSM]w`BLdTVbbTRfRfvVTTlTZfijjZfjijY@@ !BGvixEAd@^rl`YXy?O|YxEBX?stuMDGuwHFU{JrAe_py?LRX?^APfOttoHFT`YW`T^APfOqd@HFTfOw`T

>  <Molecule Name>
BTM00561

>  <Molecule Name 2>
BTM00561

>  <InChI>
InChI=1S/C17H23N3O10S/c1-28-10-6-30-14(13(10)29-2)17(27)31-7-9(15(24)19-5-12(22)23)20-11(21)4-3-8(18)16(25)26/h6,8-9H,3-5,7,18H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
GLLFCQCBUCLWDR-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C=1OC=C(OC)C1OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N3O10S

>  <Major_Isotope_Mass>
461.110415

>  <ALogP>
-1.6163

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00561

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ATNWFHXGTVKDMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(=O)C=1OC=C(OC)C1OC

>  <Precursor_InChI>
InChI=1S/C7H7ClO4/c1-10-4-3-12-6(7(8)9)5(4)11-2/h3H,1-2H3

>  <Precursor_InChIKey>
ATNWFHXGTVKDMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.0032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3092 -0.7318 0.0 0
M  V30 2 C 3.3147 -0.8364 0.0 0
M  V30 3 S 2.6455 -0.0932 0.0 0
M  V30 4 C 2.8147 -1.7024 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 N 1.8365 -1.4945 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 5 6
M  V30 20 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flePq@JLEkpXiADHBDfUvV[YIPsjZjjjff@@ !BG~jgTzV`itq?_a~enqSF`A~enqRYw{lTqh@_iQ~eHNj{EKlT

>  <Molecule Name>
BTM00562

>  <Molecule Name 2>
BTM00562

>  <InChI>
InChI=1S/C9H11ClN2O6S/c10-2-1-11-9(19-2)12-7-5(15)3(13)4(14)6(18-7)8(16)17/h1,3-7,13-15H,(H,11,12)(H,16,17)

>  <InChiKey>
FXYBHDXONUXLDF-UHFFFAOYSA-N

>  <SMILES>
ClC=1SC(=NC1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11ClN2O6S

>  <Major_Isotope_Mass>
310.002635

>  <ALogP>
-1.0783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00562

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SWQWTDAWUSBMGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1SC(=NC1)N

>  <Precursor_InChI>
InChI=1S/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)

>  <Precursor_InChIKey>
SWQWTDAWUSBMGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.9705

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 O 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.0621 4.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 5.1961 4.5 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 4.3301 4.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 3.4641 4.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 2.9641 3.6339 0.0 0
M  V30 24 C 2.598 5.0 0.0 0
M  V30 25 C 3.9641 5.366 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\NH@AGClK@emgo`@cIEEhhdeEiediDiYYiySPTDpuUUMS@@@ !BmuwH@tD?esspPi^]G`CH@ux@UpIW@oABesspPax@W`CH@ux@esspPoABmuwSvEPDr@OH@ux@PS?pPex@r@L

>  <Molecule Name>
BTM00563

>  <Molecule Name 2>
BTM00563

>  <InChI>
InChI=1S/C21H29N3O7S/c1-21(2,3)13-6-4-12(5-7-13)20(31)32-11-15(18(28)23-10-17(26)27)24-16(25)9-8-14(22)19(29)30/h4-7,14-15H,8-11,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
QAAWSOQGRPYVTB-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=C(C=C1)C(C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H29N3O7S

>  <Major_Isotope_Mass>
467.172621

>  <ALogP>
0.2943

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00563

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNLMYNASWOULQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=C(C=C1)C(C)(C)C)Cl

>  <Precursor_InChI>
InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3

>  <Precursor_InChIKey>
WNLMYNASWOULQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0654

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.6405 0.7611 0.0 0
M  V30 2 C 11.1902 0.3725 0.0 0
M  V30 3 C 10.8016 -1.0778 0.0 0
M  V30 4 C 10.1285 1.4342 0.0 0
M  V30 5 C 9.3512 -1.4664 0.0 0
M  V30 6 C 8.6781 1.0456 0.0 0
M  V30 7 C 8.2895 -0.4047 0.0 0 CFG=2
M  V30 8 C 8.9626 -2.9167 0.0 0
M  V30 9 C 6.8392 -0.7933 0.0 0 CFG=1
M  V30 10 C 7.2278 0.6569 0.0 0
M  V30 11 C 7.5123 -3.3054 0.0 0
M  V30 12 C 5.7774 0.2683 0.0 0 CFG=1
M  V30 13 C 6.4505 -2.2436 0.0 0 CFG=1
M  V30 14 O 6.1661 1.7187 0.0 0
M  V30 15 C 4.4012 -0.1411 0.0 0
M  V30 16 C 5.0002 -2.6323 0.0 0 CFG=1
M  V30 17 C 3.9385 -1.5705 0.0 0 CFG=1
M  V30 18 C 4.3185 -3.9701 0.0 0
M  V30 19 C 2.6006 -2.2522 0.0 0 CFG=1
M  V30 20 C 2.8462 -0.4173 0.0 0
M  V30 21 C 2.8355 -3.7352 0.0 0
M  V30 22 O 1.2628 -1.5705 0.0 0
M  V30 23 C 2.4761 -0.8687 0.0 0
M  V30 24 C 0.0035 -2.3883 0.0 0
M  V30 25 O 3.7528 0.0418 0.0 0
M  V30 26 C 1.3003 0.0 0.0 0
M  V30 27 O 0.0821 -3.8878 0.0 0
M  V30 28 C -1.3342 -1.7066 0.0 0
M  V30 29 O 1.3003 1.5015 0.0 0
M  V30 30 C -1.1771 -4.7055 0.0 0
M  V30 31 O -1.4128 -0.2072 0.0 0
M  V30 32 C -2.5935 -2.5244 0.0 0
M  V30 33 C -1.0985 -6.205 0.0 0
M  V30 34 C -2.5149 -4.0239 0.0 0
M  V30 35 O -3.9314 -1.8428 0.0 0
M  V30 36 O 0.2393 -6.8867 0.0 0
M  V30 37 O -2.3578 -7.0228 0.0 0
M  V30 38 O -3.7742 -4.8416 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 9
M  V30 13 1 12 14 CFG=3
M  V30 14 1 12 15
M  V30 15 1 16 13
M  V30 16 1 17 15
M  V30 17 1 16 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 6 7
M  V30 39 1 13 11 CFG=1
M  V30 40 1 16 17
M  V30 41 1 19 21
M  V30 42 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efUPM@@@KJaecgd\RZ\bbRfbTLVRbTJbfRffTUCBag`RQWtKSUUUUUUMUUTuUWCBDfdLgdBbT@@ !BFyH[sWyhFyH[dgyhF|t[dgyhFyI~ZAoMIIH[danRF|vG~X]zdVb}eJH@FyKs\GyhFtwgdRkxFyH}UFcNoYQgdRkxJgbUnsuTOUP

>  <Molecule Name>
BTM00564

>  <Molecule Name 2>
BTM00564

>  <InChI>
InChI=1S/C27H38O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h9,14-16,18-22,24,28,30,32-34H,3-8,10-11H2,1-2H3,(H,35,36)/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

>  <InChiKey>
WXCXDXOBUHGXGO-PERRNBCPSA-N

>  <SMILES>
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@@H]3CCC=4[C@@]([C@H]3[C@H](C2)O)(CCC(C4)=O)C)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38O11

>  <Major_Isotope_Mass>
538.241412

>  <ALogP>
-2.7663

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00564

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYGXADMDTFJGBT-VWUMJDOOSA-N

>  <Precursor_SMILE>
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@@H]3CCC=4[C@@]([C@H]3[C@H](C2)O)(CCC(C4)=O)C)O)C

>  <Precursor_InChI>
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
JYGXADMDTFJGBT-VWUMJDOOSA-N

>  <Precursor_Major_Isotope_Mass>
362.2093

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 4.3301 -2.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@BJM[vRuZBlrJJIIJZIPsJI``i``bijjfb@@ !B?Hb}b@A~Ow{|bOrH_]\@_`A~?K___`KW?Hb}uwvH_[\Bu}}~Owx@_kwWo]\

>  <Molecule Name>
BTM00565

>  <Molecule Name 2>
BTM00565

>  <InChI>
InChI=1S/C13H13IO9/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,(H,18,19)(H,20,21)

>  <InChiKey>
UEJOWOBWBXWSBE-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13IO9

>  <Major_Isotope_Mass>
439.96043

>  <ALogP>
0.0797

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00565

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.9283

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 8
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAJ@BRT[vRuZBlRYg^vV[YYpJXHBZjjih`@@ !Bu{u~O}_|bGwWo]^}u?sW?M^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00566

>  <Molecule Name 2>
BTM00566

>  <InChI>
InChI=1S/C13H13IO9/c14-5-3-4(1-2-6(5)15)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,(H,19,20)

>  <InChiKey>
CZUCNVFSIHTBGC-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13IO9

>  <Major_Isotope_Mass>
439.96043

>  <ALogP>
0.0797

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00566

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.9283

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 O 4.3301 -2.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|FPBWSmpkNBDfYUZya``bVX@@ !BbOq~@Ha}u?rH?H`B_`BH_Xa}raA@J]_|_c~H?@

>  <Molecule Name>
BTM00567

>  <Molecule Name 2>
BTM00567

>  <InChI>
InChI=1S/C7H5IO6S/c8-5-3-4(7(9)10)1-2-6(5)14-15(11,12)13/h1-3H,(H,9,10)(H,11,12,13)

>  <InChiKey>
SSHZRWWCOSOFMG-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1OS(O)(=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H5IO6S

>  <Major_Isotope_Mass>
343.885157

>  <ALogP>
1.4891

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00567

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.9283

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B`EJ[\JqIf]{V[hHBZf@@ !BbOq~@Hb}u?rH?H`BbGvH_Wx?bOrH_X`B_`BH_P

>  <Molecule Name>
BTM00568

>  <Molecule Name 2>
BTM00568

>  <InChI>
InChI=1S/C9H8INO4/c10-6-3-5(1-2-7(6)12)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)

>  <InChiKey>
LEZZZGWDRXJWQU-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8INO4

>  <Major_Isotope_Mass>
320.949806

>  <ALogP>
1.0453

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00568

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)

>  <Precursor_InChIKey>
BJZXBZGGLXHODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.9283

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -2.9999 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.9282 -3.5 0.0 0
M  V30 10 I 7.7942 -2.0 0.0 0
M  V30 11 C 6.9282 -0.4999 0.0 0
M  V30 12 I 6.0621 0.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 N 3.4641 -0.5 0.0 0
M  V30 15 O 7.7942 -2.9999 0.0 0
M  V30 16 C 6.9282 -4.5 0.0 0 CFG=1
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 6.0621 -5.0 0.0 0
M  V30 20 C 7.7942 -5.0 0.0 0
M  V30 21 O 7.7942 1.0 0.0 0
M  V30 22 N 8.6602 -0.4999 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 O 1.732 1.5 0.0 0
M  V30 28 C 9.5262 1.0 0.0 0
M  V30 29 C 10.3923 -0.4999 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 O 8.6602 1.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 O -0.866 0.0 0.0 0
M  V30 34 C 0.0 -1.4999 0.0 0
M  V30 35 C -1.732 -0.4999 0.0 0
M  V30 36 O 0.866 -2.0 0.0 0
M  V30 37 C -0.866 -1.9999 0.0 0
M  V30 38 C -2.598 0.0 0.0 0
M  V30 39 C -1.732 -1.4999 0.0 0
M  V30 40 O -0.866 -2.9999 0.0 0
M  V30 41 O -2.598 1.0 0.0 0
M  V30 42 O -3.4641 -0.4999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 16 9
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 7 11
M  V30 44 1 37 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emS\GL@BKJcGDbiego`\^QYUPJrRltkLbbbbTRbfNbbeRTVRaTTrbXTIY``jIfjfjjjjjjZJCr@@ !BUsvW@g{__dAWOU\}rKvW@i_|_m}~Wwy_R@IWOWy@UswHoT`Be?q~Wy_|R@I~Wu\}rKwHoY\B_e}H@e\}Usv~@L`}R@I~Wxc|_dCHOT`}UpIH@l`B

>  <Molecule Name>
BTM00569

>  <Molecule Name 2>
BTM00569

>  <InChI>
InChI=1S/C23H30I3N3O14/c1-6(33)19(37)29-14-12(25)9(20(38)27-7(2-30)3-31)11(24)10(13(14)26)21(39)28-8(4-32)5-42-23-17(36)15(34)16(35)18(43-23)22(40)41/h6-8,15-18,23,30-36H,2-5H2,1H3,(H,27,38)(H,28,39)(H,29,37)(H,40,41)/t6-,8?,15?,16?,17?,18?,23?/m0/s1

>  <InChiKey>
RYXCECTWAXFKJS-OUHSHLCYSA-N

>  <SMILES>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)COC2OC(C(O)=O)C(C(C2O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H30I3N3O14

>  <Major_Isotope_Mass>
952.886197

>  <ALogP>
-2.8903

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00569

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_SMILE>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)CO)=O

>  <Precursor_InChI>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

>  <Precursor_InChIKey>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_Major_Isotope_Mass>
776.8541

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -0.7499 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 I 7.7942 -2.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 I 10.3923 2.25 0.0 0
M  V30 13 O 6.4951 4.5 0.0 0
M  V30 14 N 9.0932 4.5 0.0 0
M  V30 15 O 3.8971 1.5 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0 CFG=1
M  V30 17 C 10.3923 -0.7499 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 O 11.6913 0.0 0.0 0
M  V30 22 N 10.3923 -2.2499 0.0 0
M  V30 23 C 7.7942 6.75 0.0 0
M  V30 24 C 10.3923 6.75 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 26 C 11.6913 -2.9999 0.0 0
M  V30 27 O 6.4951 6.0 0.0 0
M  V30 28 O 10.3923 8.25 0.0 0
M  V30 29 O -1.299 0.0 0.0 0
M  V30 30 C 0.0 -2.2499 0.0 0
M  V30 31 C 12.9903 -2.2499 0.0 0
M  V30 32 C 11.6913 -4.4999 0.0 0
M  V30 33 C -2.598 -0.7499 0.0 0
M  V30 34 O 1.299 -3.0 0.0 0
M  V30 35 C -1.299 -2.9999 0.0 0
M  V30 36 O 12.9903 -0.7499 0.0 0
M  V30 37 O 12.9903 -5.2499 0.0 0
M  V30 38 C -3.8971 0.0 0.0 0
M  V30 39 C -2.598 -2.2499 0.0 0
M  V30 40 O -1.299 -4.4999 0.0 0
M  V30 41 O -3.8971 1.5 0.0 0
M  V30 42 O -5.1961 -0.7499 0.0 0
M  V30 43 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 16 9
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 7 11
M  V30 44 1 35 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emS\GL@BKJcGDbemch\R^QYUPJrRltkLbbbbTRbfNbbbJRbaTRTqbXTQY``jIfjfjjjjjjZJCr@@ !B_e}HoU\}R@I~Wwy_epKHo\b}UsuWOWy@Usu~Wt`B_e~W@lb}_dCHoU\}Usu~PD`B_e~W?I\Bo`CHOU\}rKuH@gy_bOq~Wwy__dCHOT`}U?qH?D`B

>  <Molecule Name>
BTM00570

>  <Molecule Name 2>
BTM00570

>  <InChI>
InChI=1S/C23H30I3N3O14/c1-6(42-23-17(36)15(34)16(35)18(43-23)22(40)41)19(37)29-14-12(25)9(20(38)27-7(2-30)3-31)11(24)10(13(14)26)21(39)28-8(4-32)5-33/h6-8,15-18,23,30-36H,2-5H2,1H3,(H,27,38)(H,28,39)(H,29,37)(H,40,41)/t6-,15?,16?,17?,18?,23?/m0/s1

>  <InChiKey>
GGBJEKLPSORRFV-CSLSKEPCSA-N

>  <SMILES>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)C)I)I)C(NC(CO)CO)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H30I3N3O14

>  <Major_Isotope_Mass>
952.886197

>  <ALogP>
-2.8903

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00570

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_SMILE>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)CO)=O

>  <Precursor_InChI>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

>  <Precursor_InChIKey>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_Major_Isotope_Mass>
776.8541

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -2.9999 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.9282 -3.5 0.0 0
M  V30 10 I 7.7942 -2.0 0.0 0
M  V30 11 C 6.9282 -0.4999 0.0 0
M  V30 12 I 6.0621 0.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 N 3.4641 -0.5 0.0 0
M  V30 15 O 7.7942 -2.9999 0.0 0
M  V30 16 C 6.9282 -4.5 0.0 0 CFG=1
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 6.0621 -5.0 0.0 0
M  V30 20 C 7.7942 -5.0 0.0 0
M  V30 21 O 7.7942 1.0 0.0 0
M  V30 22 N 8.6602 -0.4999 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 O 1.732 1.5 0.0 0
M  V30 28 C 9.5262 1.0 0.0 0
M  V30 29 C 10.3923 -0.4999 0.0 0
M  V30 30 S 0.0 -0.5 0.0 0
M  V30 31 O 8.6602 1.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 O -0.4999 0.366 0.0 0
M  V30 34 O 0.4999 -1.366 0.0 0
M  V30 35 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 16 9
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 7 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\MB@BKJcGDbiego`XTPJrRltkK`cHhhheDhichhiTeEdiFEHHJbYjijjjiX`|`@ !Bb@JHoWx@_c~H?Hc|u?sWoXb}_`A~@Gx@u{wW@gx?b@KW@hb}u{vHoWx@u{u~@H`BupKW@gx@bKwWoX`Bb@Jt^?M{upH

>  <Molecule Name>
BTM00571

>  <Molecule Name 2>
BTM00571

>  <InChI>
InChI=1S/C17H22I3N3O11S/c1-6(27)15(28)23-14-12(19)9(16(29)21-7(2-24)3-25)11(18)10(13(14)20)17(30)22-8(4-26)5-34-35(31,32)33/h6-8,24-27H,2-5H2,1H3,(H,21,29)(H,22,30)(H,23,28)(H,31,32,33)/t6-,8?/m0/s1

>  <InChiKey>
AWHBOHHOQPOYCZ-UUEFVBAFSA-N

>  <SMILES>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)COS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22I3N3O11S

>  <Major_Isotope_Mass>
856.810924

>  <ALogP>
-1.2944

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00571

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_SMILE>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)CO)=O

>  <Precursor_InChI>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

>  <Precursor_InChIKey>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_Major_Isotope_Mass>
776.8541

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.4999 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 I 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 I 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 3.0 0.0 0
M  V30 14 N 6.0621 3.0 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0 CFG=1
M  V30 17 C 6.9282 -0.4999 0.0 0
M  V30 18 C 6.0621 4.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 N 6.9282 -1.4999 0.0 0
M  V30 23 C 5.1961 4.5 0.0 0
M  V30 24 C 6.9282 4.5 0.0 0
M  V30 25 S 0.0 -0.5 0.0 0
M  V30 26 C 7.7942 -1.9999 0.0 0
M  V30 27 O 4.3301 4.0 0.0 0
M  V30 28 O 6.9282 5.5 0.0 0
M  V30 29 O -0.4999 0.366 0.0 0
M  V30 30 O 0.4999 -1.366 0.0 0
M  V30 31 O -0.866 -0.9999 0.0 0
M  V30 32 C 8.6602 -1.4999 0.0 0
M  V30 33 C 7.7942 -2.9999 0.0 0
M  V30 34 O 8.6602 -0.4999 0.0 0
M  V30 35 O 8.6602 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 16 9
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 26 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 7 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\MB@BKJcGDbemckghTPJrRltkA`cHhhheDhichhhbdiENfEHHJbYjijjejh`|`@ !B_`CW@h`Buwu~@Gx@bGwW@m_|b@JH?Gx?b@I~@M]}_`BH_]\B_c?W@h`Bb@I~O}]}_`BH_Xa}mGos^}_|b@KW@gx@_`@

>  <Molecule Name>
BTM00572

>  <Molecule Name 2>
BTM00572

>  <InChI>
InChI=1S/C17H22I3N3O11S/c1-6(34-35(31,32)33)15(28)23-14-12(19)9(16(29)21-7(2-24)3-25)11(18)10(13(14)20)17(30)22-8(4-26)5-27/h6-8,24-27H,2-5H2,1H3,(H,21,29)(H,22,30)(H,23,28)(H,31,32,33)/t6-/m0/s1

>  <InChiKey>
ZGKPMANOKPLPPV-LURJTMIESA-N

>  <SMILES>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](OS(O)(=O)=O)C)I)I)C(NC(CO)CO)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22I3N3O11S

>  <Major_Isotope_Mass>
856.810924

>  <ALogP>
-1.2944

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00572

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_SMILE>
C=1(C(=C(C(NC(CO)CO)=O)C(=C(C1I)NC(=O)[C@@H](O)C)I)I)C(NC(CO)CO)=O

>  <Precursor_InChI>
InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

>  <Precursor_InChIKey>
XQZXYNRDCRIARQ-LURJTMIESA-N

>  <Precursor_Major_Isotope_Mass>
776.8541

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.4999 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 I 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -3.0 0.0 0
M  V30 14 C 2.598 -3.0 0.0 0
M  V30 15 O 1.732 -3.5 0.0 0
M  V30 16 C 0.0 -3.5 0.0 0
M  V30 17 C 3.4641 -3.4999 0.0 0
M  V30 18 C 1.732 -4.5 0.0 0
M  V30 19 O -0.866 -3.0 0.0 0
M  V30 20 C 0.0 -4.5 0.0 0
M  V30 21 C 2.598 -4.9999 0.0 0
M  V30 22 C 0.866 -5.0 0.0 0
M  V30 23 O -0.866 -5.0 0.0 0
M  V30 24 O 3.4641 -4.4999 0.0 0
M  V30 25 O 2.598 -5.9999 0.0 0
M  V30 26 O 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AI@AJtyK^cfBlYVYEEEEEBcDeMLhnRsV@hajjjjZH@@ !Bu?q~@M^}u?rH@gx?u?q~@M^}_`BH_]_|u?rw_Wz@u{wW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM00573

>  <Molecule Name 2>
BTM00573

>  <InChI>
InChI=1S/C15H16I2O9/c1-2-4-3-5(16)7(17)6(13(21)22)11(4)25-15-10(20)8(18)9(19)12(26-15)14(23)24/h3,8-10,12,15,18-20H,2H2,1H3,(H,21,22)(H,23,24)

>  <InChiKey>
LXYCNTTUPILJBQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1I)I)CC)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16I2O9

>  <Major_Isotope_Mass>
593.888378

>  <ALogP>
0.6816

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00573

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1I)I)CC)O)O

>  <Precursor_InChI>
InChI=1S/C9H8I2O3/c1-2-4-3-5(10)7(11)6(8(4)12)9(13)14/h3,12H,2H2,1H3,(H,13,14)

>  <Precursor_InChIKey>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
417.8562

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 I 3.4641 2.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AI@AJuyK^cfBlYVYEEEEEKdieELhnRsV@hajjjjZH@@ !BbKu~Op`BBKtwOWx@BKu~Op`B_c?W_Hb}MstH@oy?upHwoWx@mwu~O}_|MpHHoS^}u{t

>  <Molecule Name>
BTM00574

>  <Molecule Name 2>
BTM00574

>  <InChI>
InChI=1S/C15H16I2O9/c1-2-4-3-5(16)7(17)6(8(4)18)14(24)26-15-11(21)9(19)10(20)12(25-15)13(22)23/h3,9-12,15,18-21H,2H2,1H3,(H,22,23)

>  <InChiKey>
OXOVOMXJYWVGFC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1I)I)CC)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16I2O9

>  <Major_Isotope_Mass>
593.888378

>  <ALogP>
0.6816

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00574

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1I)I)CC)O)O

>  <Precursor_InChI>
InChI=1S/C9H8I2O3/c1-2-4-3-5(10)7(11)6(8(4)12)9(13)14/h3,12H,2H2,1H3,(H,13,14)

>  <Precursor_InChIKey>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
417.8562

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 I 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 O 5.1961 -1.4999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 6.9282 -0.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`Q@MBTFHJqeYdTTTTTnRtyJ@haji`@@ !BbGu~Oxc|bKwW_Wx@bGu~Oxc|_c?W@ha}uwvH@m_|_`CW_P

>  <Molecule Name>
BTM00575

>  <Molecule Name 2>
BTM00575

>  <InChI>
InChI=1S/C11H11I2NO4/c1-2-5-3-6(12)9(13)8(10(5)17)11(18)14-4-7(15)16/h3,17H,2,4H2,1H3,(H,14,18)(H,15,16)

>  <InChiKey>
IKFNGVXPSUFPLF-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1I)I)CC)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11I2NO4

>  <Major_Isotope_Mass>
474.877754

>  <ALogP>
1.6472

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00575

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1I)I)CC)O)O

>  <Precursor_InChI>
InChI=1S/C9H8I2O3/c1-2-4-3-5(10)7(11)6(8(4)12)9(13)14/h3,12H,2H2,1H3,(H,13,14)

>  <Precursor_InChIKey>
BUNHXVJRHQECAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
417.8562

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 O -0.866 2.9999 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 Br 2.598 1.0 0.0 0
M  V30 11 C 1.732 2.5 0.0 0
M  V30 12 C -1.732 2.4999 0.0 0
M  V30 13 Br 0.866 4.0 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@K@BLlDmV}AbRqCXfQQQQJIJMQSJKbhy`bJJjjih`@@ !BbGvH@gx?_`BH_]^}bGwW?H`B_c}~Owx?m{u~`M\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00576

>  <Molecule Name 2>
BTM00576

>  <InChI>
InChI=1S/C13H13Br3O8/c1-22-9-3(14)2-4(15)10(5(9)16)23-13-8(19)6(17)7(18)11(24-13)12(20)21/h2,6-8,11,13,17-19H,1H3,(H,20,21)

>  <InChiKey>
TZIUCXCPBMUXTC-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC)=C(Br)C=C(Br)C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13Br3O8

>  <Major_Isotope_Mass>
533.816054

>  <ALogP>
2.4988

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00576

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC)=C(Br)C=C(Br)C1O

>  <Precursor_InChI>
InChI=1S/C7H5Br3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3

>  <Precursor_InChIKey>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.7839

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 O 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 C 9.0932 9.0 0.0 0
M  V30 10 Br 7.7942 6.75 0.0 0
M  V30 11 C 9.0932 4.5 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvQd\sW]xLRVIhHrJJJISUJIQSYIQRsbhHbbjifjfi`@@ !BOwy}bKwW?H`?_osWOwz}bKvHo]^}us}~o]\?_osWo]\@_kwW?M\?_osWo]^}us}~Ow{|u{vHo]\Bus}~

>  <Molecule Name>
BTM00577

>  <Molecule Name 2>
BTM00577

>  <InChI>
InChI=1S/C17H21Br2N3O8S/c1-30-15-7(18)4-10(14(26)13(15)19)31-6-9(16(27)21-5-12(24)25)22-11(23)3-2-8(20)17(28)29/h4,8-9,26H,2-3,5-6,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
ZRMDOHUQSHRFLN-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC)=C(Br)C=C(C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Br2N3O8S

>  <Major_Isotope_Mass>
584.94161

>  <ALogP>
0.608

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00577

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC)=C(Br)C=C(Br)C1O

>  <Precursor_InChI>
InChI=1S/C7H5Br3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3

>  <Precursor_InChIKey>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.7839

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 Br 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 O 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvPt\sW]xLPPPkDrJJIJKKZIQSYIQRqdhHJJjifjfi`@@ !BbGvH@gx?_`BHoXb}upJH?Gx?_c~HoXa}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00578

>  <Molecule Name 2>
BTM00578

>  <InChI>
InChI=1S/C17H21Br2N3O8S/c1-30-14-8(19)4-7(18)13(26)15(14)31-6-10(16(27)21-5-12(24)25)22-11(23)3-2-9(20)17(28)29/h4,9-10,26H,2-3,5-6,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
VUBDVIUNVMSRHM-UHFFFAOYSA-N

>  <SMILES>
C=1(C(OC)=C(Br)C=C(Br)C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Br2N3O8S

>  <Major_Isotope_Mass>
584.94161

>  <ALogP>
0.608

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00578

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC)=C(Br)C=C(Br)C1O

>  <Precursor_InChI>
InChI=1S/C7H5Br3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3

>  <Precursor_InChIKey>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.7839

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 8.6602 5.4999 0.0 0
M  V30 10 Br 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Br 5.1961 2.5 0.0 0
M  V30 14 O 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AB@OLcbKDbemgo`LQ`HdqCLSHhhheDbcDhildhiYpiMUUUUSMUMSH@@ !B_c~H_]^}b@I~O}_|_c~HoXb}u{wWo]^}_c?W?M^}_`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00579

>  <Molecule Name 2>
BTM00579

>  <InChI>
InChI=1S/C17H22Br3N3O8S/c1-31-14-10(18)13(27)11(19)15(12(14)20)32-5-7(16(28)22-4-9(25)26)23-8(24)3-2-6(21)17(29)30/h6-7,10,15,27H,2-5,21H2,1H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
WUEJTUBEXXKNTK-UHFFFAOYSA-N

>  <SMILES>
BrC1C(OC)=C(Br)C(C(Br)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22Br3N3O8S

>  <Major_Isotope_Mass>
664.867772

>  <ALogP>
-1.0988

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00579

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC)=C(Br)C=C(Br)C1O

>  <Precursor_InChI>
InChI=1S/C7H5Br3O2/c1-12-7-4(9)2-3(8)6(11)5(7)10/h2,11H,1H3

>  <Precursor_InChIKey>
ODBNCEKCKHDSOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.7839

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@BJuXIZmzBHrJJIIFYQJJYQLEGLDDSUUUMD@@ !BM{v~_}]|BCuW_X}}oc}O_M]|Msu~@M]|m{u~@C]|BGrwoC^}_`A~@Gx?Mwpw?@

>  <Molecule Name>
BTM00580

>  <Molecule Name 2>
BTM00580

>  <InChI>
InChI=1S/C14H15ClO9/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
MAFGXORNCIWZQK-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC)C=CC(=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15ClO9

>  <Major_Isotope_Mass>
362.04046

>  <ALogP>
0.5443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00580

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBCQUQXCTOPJOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC)C=CC(=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
IBCQUQXCTOPJOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@MDT{pHcHhhddYdhpTDDSTp@@ !BR@I~@Lb}UpKH?KC|?dBpo\a}?e}H@la}R@J~PLa}

>  <Molecule Name>
BTM00581

>  <Molecule Name 2>
BTM00581

>  <InChI>
InChI=1S/C10H10ClNO4/c1-16-8-3-2-6(4-7(8)11)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
MNPMUKIVNYQWSP-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC)C=CC(=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10ClNO4

>  <Major_Isotope_Mass>
243.029835

>  <ALogP>
1.5099

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00581

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBCQUQXCTOPJOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC)C=CC(=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
IBCQUQXCTOPJOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 C 0.866 -1.9999 0.0 0
M  V30 11 O 0.0 1.4999 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 O 0.0 -1.4999 0.0 0
M  V30 14 C 0.866 -2.9999 0.0 0
M  V30 15 C 0.0 2.4999 0.0 0
M  V30 16 O 2.598 1.0 0.0 0
M  V30 17 C 1.732 2.5 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 1.732 -3.5 0.0 0
M  V30 20 C -0.866 2.9999 0.0 0
M  V30 21 C 0.866 3.0 0.0 0
M  V30 22 O 2.598 3.0 0.0 0
M  V30 23 C 0.0 -4.4999 0.0 0
M  V30 24 C 1.732 -4.5 0.0 0
M  V30 25 O -1.732 2.4999 0.0 0
M  V30 26 O -0.866 3.9999 0.0 0
M  V30 27 O 0.866 4.0 0.0 0
M  V30 28 C 0.866 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 6 8
M  V30 29 1 17 21
M  V30 30 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@J@FJMzhykADILkZsK\vkOS`R}w@DUSUATCPP@@ !BbGu~Ox`BbGvH_Wx?b@KWoXa}M?s~wwx?b@KWoTa}mwvH_Wx@U?s~w?x?bOrH?Kx@u{twOWx@

>  <Molecule Name>
BTM00582

>  <Molecule Name 2>
BTM00582

>  <InChI>
InChI=1S/C19H17ClO8/c20-10-6-7-11(13(21)9-4-2-1-3-5-9)12(8-10)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)

>  <InChiKey>
YTAJZESRNXRGRW-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C(=O)C3=CC=CC=C3)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17ClO8

>  <Major_Isotope_Mass>
408.061195

>  <ALogP>
2.0838

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00582

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYFJHKRWGLEWKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(O)=C(C(=O)C2=CC=CC=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,15H

>  <Precursor_InChIKey>
JYFJHKRWGLEWKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -1.299 1.4999 0.0 0
M  V30 2 C 0.0 2.2499 0.0 0
M  V30 3 C 1.299 1.4999 0.0 0
M  V30 4 C 0.0 3.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 1.299 4.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 I 1.299 6.0 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 O 5.1961 2.25 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmAVJkDfYVV}nvVBBfBBJijjZH@@ !B_dAH@i\BrKu~`Gz@R@JW?D`Be?r~@L`}_dAH?Gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM00583

>  <Molecule Name 2>
BTM00583

>  <InChI>
InChI=1S/C13H12I2O8/c14-5-1-4(3-16)10(6(15)2-5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-3,7-9,11,13,17-19H,(H,20,21)

>  <InChiKey>
GULJKCONQYYDLU-UHFFFAOYSA-N

>  <SMILES>
IC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(I)C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O8

>  <Major_Isotope_Mass>
549.862163

>  <ALogP>
1.0584

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00583

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(C=C(I)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

>  <Precursor_InChIKey>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 C 12.9903 6.75 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 O 12.9903 3.7499 0.0 0
M  V30 12 O 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVkPTcf^xJq`QdTRTRRQbTTvRTTlir@HjZifjfi`@@ !B_`BH@m\B_`A~@Hc|upKW?Hb}_`CWoXc|bKu~@Hc|u?rH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00584

>  <Molecule Name 2>
BTM00584

>  <InChI>
InChI=1S/C17H20IN3O8S/c18-9-3-8(6-22)15(26)12(4-9)30-7-11(16(27)20-5-14(24)25)21-13(23)2-1-10(19)17(28)29/h3-4,6,10-11,26H,1-2,5,7,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
UDGZZICUFFWLMO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(O)=C(C=C(I)C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20IN3O8S

>  <Major_Isotope_Mass>
553.001584

>  <ALogP>
-0.6622

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00584

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(C=C(I)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

>  <Precursor_InChIKey>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 I 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 2.4999 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIwjt\sW]xJr`QrlrJIQQKIZYQSYIQRq`ijjjfifjfid@@ !Bu{wW?Gx?u{vHo]^}u?q~Oxc|_c?WoXb}bKvH?Gx?bKwWoXb}_c~H?Gx?bKvHoXc|bOq~Owx@bKu~Oxc|

>  <Molecule Name>
BTM00585

>  <Molecule Name 2>
BTM00585

>  <InChI>
InChI=1S/C17H21I2N3O8S/c18-8-3-9(19)15(7(5-23)14(8)27)31-6-11(16(28)21-4-13(25)26)22-12(24)2-1-10(20)17(29)30/h3,5,8,10-11,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
GAWZUGKOACJZDG-UHFFFAOYSA-N

>  <SMILES>
IC1C(O)=C(C(C(I)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21I2N3O8S

>  <Major_Isotope_Mass>
680.913882

>  <ALogP>
-1.0798

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00585

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(C=C(I)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

>  <Precursor_InChIKey>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 5.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 I 5.1961 2.5 0.0 0
M  V30 13 O 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvPt\sW]xJq`QjlrJJJZIYFIQSYIQRs`ijjjZifjfid@@ !BbOrHoWx@_c~H@m_|bOq~@Hb}_`A~@H`Bu?q~@M^}u?q~O}_|u{u~@M^}u?sW?Gx@_`CWoX`Bu?sWoWx@

>  <Molecule Name>
BTM00586

>  <Molecule Name 2>
BTM00586

>  <InChI>
InChI=1S/C17H21I2N3O8S/c18-8-3-7(5-23)14(27)13(19)15(8)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,7,9-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
DWGDNZCRIRHFNF-UHFFFAOYSA-N

>  <SMILES>
IC1=C(O)C(C=C(I)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21I2N3O8S

>  <Major_Isotope_Mass>
680.913882

>  <ALogP>
-2.1161

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00586

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C(C=C(I)C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4I2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H

>  <Precursor_InChIKey>
MYWSBJKVOUZCIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.83

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 Cl 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`qAXbhcHhhdheJhieDrWhpPTUUUMD@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?_c~w_Wz@upJH?K_|uwu~`Gx@_c?W@m_|

>  <Molecule Name>
BTM00587

>  <Molecule Name 2>
BTM00587

>  <InChI>
InChI=1S/C12H11Br2ClO7/c13-4-1-3(15)2-5(14)9(4)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
QGDGCTREJMSGFO-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Br)=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br2ClO7

>  <Major_Isotope_Mass>
459.856005

>  <ALogP>
2.4312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00587

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 Cl 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\FIpHeDYEEEhdUDhildhiXpTDDUULuTuL@@@ !BbGvH?Gx?_`BHoXb}bOq~Owx?bKvH?Hb}_`BH?M_|bOq~@Hb}_`BH?Ha|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00588

>  <Molecule Name 2>
BTM00588

>  <InChI>
InChI=1S/C16H19BrClN3O7S/c17-8-3-7(18)4-11(14(8)25)29-6-10(15(26)20-5-13(23)24)21-12(22)2-1-9(19)16(27)28/h3-4,9-10,25H,1-2,5-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
BLGMMWPTNQZPSE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(O)C(Br)=CC(Cl)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19BrClN3O7S

>  <Major_Isotope_Mass>
510.981561

>  <ALogP>
0.5404

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00588

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\FHpHEbZbLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@JH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM00589

>  <Molecule Name 2>
BTM00589

>  <InChI>
InChI=1S/C16H20Br2ClN3O7S/c17-6-3-7(19)14(12(18)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
MNWTUEARTRSVSP-UHFFFAOYSA-N

>  <SMILES>
BrC1C(O)=C(Br)C(C(Cl)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Br2ClN3O7S

>  <Major_Isotope_Mass>
590.907723

>  <ALogP>
-0.6842

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00589

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Br2ClO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
WYZQOLPTPZDTIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.8239

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@BJLyNRuAVILrjvmvrpWhpPQTuUMD@@ !BUsu~Wu_|rKuWOU\}R@IW?I_|o`CHOU\}ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM00590

>  <Molecule Name 2>
BTM00590

>  <InChI>
InChI=1S/C13H13IO8/c14-6-3-5(4-15)1-2-7(6)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-4,8-11,13,16-18H,(H,19,20)

>  <InChiKey>
YVPZYNJMTQAHKM-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13IO8

>  <Major_Isotope_Mass>
423.965515

>  <ALogP>
0.2254

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00590

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

>  <Precursor_InChIKey>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\JPBWSlJs`aIfUVma``bVP@@ !BbOq~@Ha}u?rH?Hc|_`BHoXa}raA@J]_|bOp

>  <Molecule Name>
BTM00591

>  <Molecule Name 2>
BTM00591

>  <InChI>
InChI=1S/C7H5IO5S/c8-6-3-5(4-9)1-2-7(6)13-14(10,11)12/h1-4H,(H,10,11,12)

>  <InChiKey>
YENJIECGCFQNEN-UHFFFAOYSA-N

>  <SMILES>
IC=1C=C(C=CC1OS(O)(=O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H5IO5S

>  <Major_Isotope_Mass>
327.890242

>  <ALogP>
1.6348

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00591

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

>  <Precursor_InChIKey>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 4.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpJ@I^fqpX}Glx@cIEDheLdieLTeEKAZhJBbfVjfi`@@ !BuwvHoWx?upJH?Hb}u{wWoXb}_`CW@m_|bOsW?Hc|u{u~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00592

>  <Molecule Name 2>
BTM00592

>  <InChI>
InChI=1S/C17H21N3O8S/c18-10(17(27)28)2-4-14(23)20-11(16(26)19-6-15(24)25)8-29-13-5-9(7-21)1-3-12(13)22/h1,3,5,7,10-11,22H,2,4,6,8,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
GHOSJASGTWMSGS-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C=CC1O)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21N3O8S

>  <Major_Isotope_Mass>
427.104936

>  <ALogP>
-1.4952

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00592

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C=C(C=CC1O)C=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

>  <Precursor_InChIKey>
KNQVIRRXVOTGGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9397 -2.7798 0.0 0
M  V30 2 C 3.9425 -2.8545 0.0 0
M  V30 3 N 3.3792 -2.0283 0.0 0
M  V30 4 N 3.5086 -3.7555 0.0 0
M  V30 5 C 2.3903 -2.1773 0.0 0
M  V30 6 C 3.8792 -1.1623 0.0 0
M  V30 7 C 1.6573 -1.4972 0.0 0
M  V30 8 C 2.1678 -3.1523 0.0 0
M  V30 9 C 3.5138 -0.2314 0.0 0
M  V30 10 C 4.868 -1.3113 0.0 0
M  V30 11 C 0.7017 -1.7919 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 1.2122 -3.447 0.0 0
M  V30 14 C 4.1373 0.5503 0.0 0
M  V30 15 C 2.5582 0.0633 0.0 0
M  V30 16 C 5.4915 -0.5295 0.0 0
M  V30 17 C 0.4792 -2.7668 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 5.1261 0.4013 0.0 0
M  V30 20 O 2.4092 1.0521 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 O 1.732 1.4999 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 O -0.866 1.0 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 C 0.866 3.0 0.0 0
M  V30 29 O -0.866 3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 4.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 12 15
M  V30 33 1 13 17
M  V30 34 1 16 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TI@@DL@HljackgolbbfbbbTRVQLRbfTVca`WbTvsU@AAAEUUTuA@@@ !Bu?q~@M^}lNKwxhX`QBoYHElkXIjsNFBZ[yktNF~ZQBlRlElkK[BcZK?aDkBcZH@nxzc_DQJpDc@mCzMhX~`

>  <Molecule Name>
BTM00593

>  <Molecule Name 2>
BTM00593

>  <InChI>
InChI=1S/C21H22N2O9/c22-21(30)23-11-7-3-1-5-9(11)13(24)17(10-6-2-4-8-12(10)23)31-20-16(27)14(25)15(26)18(32-20)19(28)29/h1-8,13-18,20,24-27H,(H2,22,30)(H,28,29)

>  <InChiKey>
FXFZXWAWJLOACO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)N)C=CC=C2)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22N2O9

>  <Major_Isotope_Mass>
446.13253

>  <ALogP>
0.0072

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00593

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)N)C=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)

>  <Precursor_InChIKey>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1004

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 1.732 -1.5 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 2.633 -1.9338 0.0 0
M  V30 6 C 0.831 -1.9338 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 C 2.8555 -2.9088 0.0 0
M  V30 9 C 3.366 -1.2537 0.0 0
M  V30 10 C 0.6085 -2.9088 0.0 0
M  V30 11 C 0.098 -1.2537 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 3.8111 -3.2035 0.0 0
M  V30 15 C 2.232 -3.6906 0.0 0
M  V30 16 C 4.3216 -1.5484 0.0 0
M  V30 17 C -0.347 -3.2035 0.0 0
M  V30 18 C 1.232 -3.6906 0.0 0
M  V30 19 C -0.8575 -1.5484 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 4.5441 -2.5233 0.0 0
M  V30 24 O 2.6659 -4.5916 0.0 0
M  V30 25 C -1.08 -2.5233 0.0 0
M  V30 26 O 0.7981 -4.5916 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 C 0.866 2.9999 0.0 0
M  V30 29 O -0.866 3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 3.9999 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 14 23
M  V30 23 1 15 24
M  V30 24 2 17 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 22 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 15 18
M  V30 33 1 16 23
M  V30 34 1 19 25
M  V30 35 1 22 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TI@@DL@MBnickgolbbbTTTTRbRbVVf\SdWcRPuVsUPAQAEQETuA@@@ !Bu?q~@M^}lNKwxgx?alADr}g@V|oW_Xb}XIjsNFBZ[yktNF~Z_c~H?Gx?QLoblEoKk[CWoXb}bKwW?Gx?_c|

>  <Molecule Name>
BTM00594

>  <Molecule Name 2>
BTM00594

>  <InChI>
InChI=1S/C21H22N2O9/c24-13-9-5-1-3-7-11(9)23(12-8-4-2-6-10(12)14(13)25)21(31)22-19-17(28)15(26)16(27)18(32-19)20(29)30/h1-8,13-19,24-28H,(H,22,31)(H,29,30)

>  <InChiKey>
AIIQWTCMXXOLGO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)NC4C(C(O)C(C(O4)C(O)=O)O)O)C=CC=C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22N2O9

>  <Major_Isotope_Mass>
446.13253

>  <ALogP>
-0.299

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00594

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)N)C=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)

>  <Precursor_InChIKey>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1004

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.4999 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.4999 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 2.9999 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 0.112 -2.2458 0.0 0
M  V30 8 C -1.2393 0.0949 0.0 0
M  V30 9 C -0.9874 -3.266 0.0 0
M  V30 10 C 1.5454 -2.6879 0.0 0
M  V30 11 O -1.0157 1.5782 0.0 0
M  V30 12 C -2.6727 -0.3471 0.0 0
M  V30 13 N -2.4707 -3.0425 0.0 0
M  V30 14 C -0.6537 -4.7284 0.0 0
M  V30 15 C 1.8792 -4.1503 0.0 0
M  V30 16 C -3.2207 -1.7434 0.0 0
M  V30 17 C -3.6079 0.8255 0.0 0
M  V30 18 C -3.3157 -4.2818 0.0 0
M  V30 19 C 0.7796 -5.1705 0.0 0
M  V30 20 C -4.7039 -1.967 0.0 0
M  V30 21 C -5.0911 0.602 0.0 0
M  V30 22 O -4.8115 -4.1697 0.0 0
M  V30 23 N -2.6648 -5.6333 0.0 0
M  V30 24 C -5.6392 -0.7942 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 20 24
M  V30 24 1 13 16
M  V30 25 1 15 19
M  V30 26 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakPr@CM`cAEU@DYIH]EEEEhedic^\doUjhJ`B@X`@@ !BVqmgsJpWxeBmS{QG_w{YwrBZkUCsQx~mAJlDjx[_Gyi~_rBZNzl{j?A}mwt_f`

>  <Molecule Name>
BTM00595

>  <Molecule Name 2>
BTM00595

>  <InChI>
InChI=1S/C15H14N2O6S/c16-15(19)17-11-7-3-1-5-9(11)13(18)14(23-24(20,21)22)10-6-2-4-8-12(10)17/h1-8,13-14,18H,(H2,16,19)(H,20,21,22)

>  <InChiKey>
QPCKKRPWFPXRTL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)N)C=CC=C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14N2O6S

>  <Major_Isotope_Mass>
350.057257

>  <ALogP>
1.6031

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00595

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(N(C3=CC=CC=C3C1O)C(=O)N)C=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)

>  <Precursor_InChIKey>
PRGQOPPDPVELEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1004

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Br 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqK@GIvrUhyfn{pXa@cVIdTTTRfVtrbfrRbegESTtuUSMUMSH@@ !B_`BH@m\BbGu~@M]}_`BH@hc|upKW?Ha}_`BH@gx?bGwWoXa}_c~H@gx?bGvH_X`BbOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM00596

>  <Molecule Name 2>
BTM00596

>  <InChI>
InChI=1S/C16H17Br2N3O9S/c17-9-11(25)10(18)14(13(27)12(9)26)31-4-6(15(28)20-3-8(23)24)21-7(22)2-1-5(19)16(29)30/h5-6,26H,1-4,19H2,(H,20,28)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
NOYHIUNGQZWSTD-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(C(=C1Br)O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Br2N3O9S

>  <Major_Isotope_Mass>
584.905224

>  <ALogP>
-2.3626

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00596

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPSRTVZIEUJRKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(C(=C1Br)O)=O)Br)=O

>  <Precursor_InChI>
InChI=1S/C6H2Br2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,11H

>  <Precursor_InChIKey>
ZPSRTVZIEUJRKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.837

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Br 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqK@GIvrUhyfn{pXa@cVIdTTTRfVtrbfrRbegEPQEEUSMUMS@@@ !B_`BH@m\BbGu~@M]}_`BH@hc|upKW?Ha}_`BH@gx?bGwWoXa}_c~H@gx?bGvH_X`BbOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM00597

>  <Molecule Name 2>
BTM00597

>  <InChI>
InChI=1S/C16H19Br2N3O9S/c17-9-11(25)10(18)14(13(27)12(9)26)31-4-6(15(28)20-3-8(23)24)21-7(22)2-1-5(19)16(29)30/h5-6,25-27H,1-4,19H2,(H,20,28)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
QODRIUUGDOANEP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1Br)O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O9S

>  <Major_Isotope_Mass>
586.920874

>  <ALogP>
-0.2926

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00597

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPSRTVZIEUJRKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(C(=C1Br)O)=O)Br)=O

>  <Precursor_InChI>
InChI=1S/C6H2Br2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h1,11H

>  <Precursor_InChIKey>
ZPSRTVZIEUJRKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.837

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 Br 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@I@BRtyNRuAb\qLbbbtQTRbfTSA^cAAEUUTtP@@ !Bu?sWoWx@_c?W?M_|u{u~@Gx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00598

>  <Molecule Name 2>
BTM00598

>  <InChI>
InChI=1S/C12H12Br2O8/c13-4-1-3(2-5(14)6(4)15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,15-18H,(H,19,20)

>  <InChiKey>
FTYDRWKIKOMWOG-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(Br)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Br2O8

>  <Major_Isotope_Mass>
441.889892

>  <ALogP>
1.4994

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00598

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@I@BJtyNRuAbBqLbbbRbTjbfTSI^cAAQUUTtP@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?_c~w_Wz@upJH?K_|uwu~`Gx@_c?W@m_|

>  <Molecule Name>
BTM00599

>  <Molecule Name 2>
BTM00599

>  <InChI>
InChI=1S/C12H12Br2O8/c13-4-1-3(15)2-5(14)9(4)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,15-18H,(H,19,20)

>  <InChiKey>
DLJGSOWAWJZIII-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Br)=CC(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Br2O8

>  <Major_Isotope_Mass>
441.889892

>  <ALogP>
1.4994

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00599

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfRWh}GlxLS`QdTTVbQTRbfrRbecAPPQUTsUSTp@@ !BbGvH?Gx?_`BHoXb}bOq~Owx?bKvH?Hb}_`BH?M_|bOq~@Hb}_`BH?Ha|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00600

>  <Molecule Name 2>
BTM00600

>  <InChI>
InChI=1S/C16H20BrN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,21,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
QSJZDQPQNVINPC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(O)C(Br)=CC(O)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>
5-({3-[(3-Bromo-2,5-dihydroxyphenyl)sulfanyl]-1-[(carboxymethyl)imino]-1-hydroxypropan-2-yl}imino)-5-hydroxynorvaline

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20BrN3O8S

>  <Major_Isotope_Mass>
493.015448

>  <ALogP>
-0.3914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00600

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(Br)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H

>  <Precursor_InChIKey>
IELUPRVYGHTVHQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.8578

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 N 4.3301 1.0 0.0 0
M  V30 4 N 3.4641 -0.4999 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 N 2.598 1.0 0.0 0
M  V30 8 N 3.4641 2.5 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 2.598 3.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 2.598 4.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 1.732 4.5 0.0 0
M  V30 16 O 1.732 1.5 0.0 0
M  V30 17 C 0.866 3.0 0.0 0
M  V30 18 C 1.732 5.5 0.0 0
M  V30 19 C 0.866 4.0 0.0 0
M  V30 20 O 0.0 2.5 0.0 0
M  V30 21 O 2.598 6.0 0.0 0
M  V30 22 O 0.866 6.0 0.0 0
M  V30 23 O 0.0 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncip@DXYpPM^rVkTfUgVUnvZLBeiZjjjjZh@@ !B_`BH@m\B_`A~@M_|bOsW?Hb}u{u~Ox`BupJH_Wx@bGu~Ox`Bb@KWoXb}bKt

>  <Molecule Name>
BTM00601

>  <Molecule Name 2>
BTM00601

>  <InChI>
InChI=1S/C11H17N5O7/c1-2-12-9-14-10(16-11(22)15-9)13-7-5(19)3(17)4(18)6(23-7)8(20)21/h3-7,17-19H,2H2,1H3,(H,20,21)(H3,12,13,14,15,16,22)

>  <InChiKey>
OABSKVDCGDJOGA-UHFFFAOYSA-N

>  <SMILES>
N=1C(N=C(NC1NCC)NC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H17N5O7

>  <Major_Isotope_Mass>
331.112798

>  <ALogP>
-1.9314

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00601

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XRVCXZWINJOORX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C(N=C(NC1NCC)N)=O

>  <Precursor_InChI>
InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)

>  <Precursor_InChIKey>
XRVCXZWINJOORX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
155.0807

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmADBbLbbbRbTJTtrbYHJXHJJjjih`@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?_c~woWz@bGwW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM00602

>  <Molecule Name 2>
BTM00602

>  <InChI>
InChI=1S/C13H14Cl2O8/c14-5-1-4(3-16)2-6(15)10(5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-2,7-9,11,13,16-19H,3H2,(H,20,21)

>  <InChiKey>
HLWKKRNOQXUUIS-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Cl)OC2OC(C(O)C(O)C2O)C(O)=O)Cl)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Cl2O8

>  <Major_Isotope_Mass>
368.006573

>  <ALogP>
0.4847

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00602

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Cl)O)Cl)CO

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2

>  <Precursor_InChIKey>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBt{\Hc``XcHhhdheHVfBBbV`@@ !B_`CW?H`Bu{u~@Gx@upKW@h`BbOss^KQxu{vHoP

>  <Molecule Name>
BTM00603

>  <Molecule Name 2>
BTM00603

>  <InChI>
InChI=1S/C7H6Cl2O5S/c8-5-1-4(3-10)2-6(9)7(5)14-15(11,12)13/h1-2,10H,3H2,(H,11,12,13)

>  <InChiKey>
KOMKXYOAMUFAOU-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Cl)OS(O)(=O)=O)Cl)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6Cl2O5S

>  <Major_Isotope_Mass>
271.9313

>  <ALogP>
1.8941

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00603

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Cl)O)Cl)CO

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2

>  <Precursor_InChIKey>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 Cl 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 S 0.0 -0.5 0.0 0
M  V30 13 O -0.4999 0.366 0.0 0
M  V30 14 O 0.4999 -1.366 0.0 0
M  V30 15 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBT{\HchcPcHhhmDTiFFBBJe`@@ !BoX`?_orHo]]}bGvHOwxBbOrH@G{|bB?JEd@@_`

>  <Molecule Name>
BTM00604

>  <Molecule Name 2>
BTM00604

>  <InChI>
InChI=1S/C7H6Cl2O5S/c8-5-1-4(2-6(9)7(5)10)3-14-15(11,12)13/h1-2,10H,3H2,(H,11,12,13)

>  <InChiKey>
KUKJRACFRPAKPM-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Cl)O)Cl)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6Cl2O5S

>  <Major_Isotope_Mass>
271.9313

>  <ALogP>
2.2381

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00604

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Cl)O)Cl)CO

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2

>  <Precursor_InChIKey>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVSPTcf^xHc`QdTTVbVVbTTvRTTlXJBBJjifjfi`@@ !BbGvH@gx?_`BHoXb}bOq~Owx?bKwWoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM00605

>  <Molecule Name 2>
BTM00605

>  <InChI>
InChI=1S/C17H22ClN3O8S/c18-9-3-8(6-22)4-12(15(9)26)30-7-11(16(27)20-5-14(24)25)21-13(23)2-1-10(19)17(28)29/h3-4,10-11,22,26H,1-2,5-7,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
FDUDRZWMBDGMGP-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Cl)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22ClN3O8S

>  <Major_Isotope_Mass>
463.081613

>  <ALogP>
-1.1947

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00605

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Cl)O)Cl)CO

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2

>  <Precursor_InChIKey>
SQKUSGDAQJJKBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.9744

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 7 8
M  V30 25 2 10 12
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAr@EVBVk^`bDfYYwyYmegIZcf@@BJjjf``@@ !B_c?W_Xa}_c?W?Gx?bGwW_]]}_c?W?Ha}|Oq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM00606

>  <Molecule Name 2>
BTM00606

>  <InChI>
InChI=1S/C16H15ClO7/c17-9-5-6-10(8-4-2-1-3-7(8)9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)

>  <InChiKey>
RAMJOTGMEKMSCT-UHFFFAOYSA-N

>  <SMILES>
C=12C(=C(C=CC1OC3OC(C(O)C(O)C3O)C(O)=O)Cl)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15ClO7

>  <Major_Isotope_Mass>
354.050631

>  <ALogP>
1.3332

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00606

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVSPDZAGCBEQAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(=C(C=CC1O)Cl)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H

>  <Precursor_InChIKey>
LVSPDZAGCBEQAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.0185

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 O 6.0621 2.9999 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 6.0621 3.9999 0.0 0
M  V30 15 O 3.4641 2.5 0.0 0
M  V30 16 C 4.3301 4.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 6.9282 4.4999 0.0 0
M  V30 20 C 5.1961 4.4999 0.0 0
M  V30 21 O 3.4641 4.5 0.0 0
M  V30 22 O 7.7942 3.9999 0.0 0
M  V30 23 O 6.9282 5.4999 0.0 0
M  V30 24 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`J@IDTxIZmzBHrJJIIJYJJJXqLE{LDDUUSUMD@@ !BUsu~Wu_|rKuWOU\}R@IW?I_|o`CHOU\}ROq~Wxc|_e~W?Gy@rCuHOU_|ROqH?@

>  <Molecule Name>
BTM00607

>  <Molecule Name 2>
BTM00607

>  <InChI>
InChI=1S/C14H16ClNO8/c1-5(17)16-6-2-3-8(7(15)4-6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h2-4,9-12,14,18-20H,1H3,(H,16,17)(H,21,22)

>  <InChiKey>
KTBUILYDBPIJPV-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC(=O)C)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16ClNO8

>  <Major_Isotope_Mass>
361.056444

>  <ALogP>
-0.0964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00607

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JULKJDRBSRRBHT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(NC(=O)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)

>  <Precursor_InChIKey>
JULKJDRBSRRBHT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.0243

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 O 6.1961 2.5 0.0 0
M  V30 12 O 4.1961 2.5 0.0 0
M  V30 13 O 5.1961 3.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaQ@IDUhs`QG@cHhhddiMXpTDDRtp@@ !BbOq~@Ha}u?rH?Hc|u{vH_Xa}mGos^}_|bOq~@Ha}

>  <Molecule Name>
BTM00608

>  <Molecule Name 2>
BTM00608

>  <InChI>
InChI=1S/C8H8ClNO5S/c1-5(11)10-6-2-3-8(7(9)4-6)15-16(12,13)14/h2-4H,1H3,(H,10,11)(H,12,13,14)

>  <InChiKey>
ZQQAGHCPWKIUED-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC(=O)C)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8ClNO5S

>  <Major_Isotope_Mass>
264.981171

>  <ALogP>
1.313

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00608

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JULKJDRBSRRBHT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(NC(=O)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)

>  <Precursor_InChIKey>
JULKJDRBSRRBHT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.0243

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@J@LDYJsoAADIK[KMljMSUUUMP@@ !B_`CW?M^}_`CW?K]}_hCW@hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00609

>  <Molecule Name 2>
BTM00609

>  <InChI>
InChI=1S/C8H11ClO8/c9-1-2(10)16-8-5(13)3(11)4(12)6(17-8)7(14)15/h3-6,8,11-13H,1H2,(H,14,15)

>  <InChiKey>
WZWDEABKHDHTEP-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCl)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11ClO8

>  <Major_Isotope_Mass>
270.014245

>  <ALogP>
-1.4995

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00609

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCl

>  <Precursor_InChI>
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
93.98215

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFL`BsaBHRVujZf@@ !BuwwW?Gx@uwwW?M]}_c?W?@

>  <Molecule Name>
BTM00610

>  <Molecule Name 2>
BTM00610

>  <InChI>
InChI=1S/C4H6ClNO3/c5-1-3(7)6-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

>  <InChiKey>
DLDTUYIGYMNERN-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCl)NCC(O)=O

>  <Synomyms>
N-Chloroacetylglycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H6ClNO3

>  <Major_Isotope_Mass>
151.003621

>  <ALogP>
-0.5339

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00610

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCl

>  <Precursor_InChI>
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

>  <Precursor_InChIKey>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
93.98215

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 N 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaq@JDxiw`qADHbDf{YYmgUjfjjjZ`@@ !B_`CW?Hc|bKu~@Hc|bGu~@H`Bu?rH@hb}_`A~@Gx?b@JH?@

>  <Molecule Name>
BTM00611

>  <Molecule Name 2>
BTM00611

>  <InChI>
InChI=1S/C8H11Cl2NO7/c9-5(10)6(15)11-7-3(14)1(12)2(13)4(18-7)8(16)17/h1-5,7,12-14H,(H,11,15)(H,16,17)

>  <InChiKey>
BRJCIBWCZZEJEM-UHFFFAOYSA-N

>  <SMILES>
ClC(Cl)C(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11Cl2NO7

>  <Major_Isotope_Mass>
302.991257

>  <ALogP>
-1.3807

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00611

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCGGWVOVFQNRRS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)C(N)=O

>  <Precursor_InChI>
InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)

>  <Precursor_InChIKey>
WCGGWVOVFQNRRS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.9591

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 N 9.5262 1.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficIq@FBMVfkYKtXHa@QdTRbLRbfrRbeeTuTsUSTp@@ !B_c?W_Xa}u?q~Oxc|uwwW@gx?uwwW_Xa}_c?W?Gx?uwvH_]\Bb@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM00612

>  <Molecule Name 2>
BTM00612

>  <InChI>
InChI=1S/C12H19ClN4O7S/c13-9(10(15)21)25-4-6(11(22)16-3-8(19)20)17-7(18)2-1-5(14)12(23)24/h5-6,9H,1-4,14H2,(H2,15,21)(H,16,22)(H,17,18)(H,19,20)(H,23,24)

>  <InChiKey>
SFFYKIXWFLMWFL-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(C(N)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19ClN4O7S

>  <Major_Isotope_Mass>
398.066298

>  <ALogP>
-2.6296

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00612

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCGGWVOVFQNRRS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)C(N)=O

>  <Precursor_InChI>
InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)

>  <Precursor_InChIKey>
WCGGWVOVFQNRRS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.9591

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@J@ARtyNRuAbIJjmllvszMUTuUUST@@ !BR@KHoT`BrKuH@lb}R@I~PLb}R@J~@L`}R@I~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM00613

>  <Molecule Name 2>
BTM00613

>  <InChI>
InChI=1S/C13H21BrO8/c14-6-4-2-1-3-5-7(15)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h8-11,13,16-18H,1-6H2,(H,19,20)

>  <InChiKey>
JUWYJLIDSXCDPB-UHFFFAOYSA-N

>  <SMILES>
BrCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21BrO8

>  <Major_Isotope_Mass>
384.04198

>  <ALogP>
-2.2588

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00613

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

>  <Precursor_InChIKey>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0098

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 O 13.8564 -1.5 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgpJ@JJ{HqZsWlx@cIDeDeDieddheCMJjjZZjijfX@@ !BuwvH_]\Bb@KW_Wx@bGwW@h`BupJH@gx@uwu~@Ha}upKW@h`BuwwW_Wx@bGu~O}\B_c~H@gx@uwt

>  <Molecule Name>
BTM00614

>  <Molecule Name 2>
BTM00614

>  <InChI>
InChI=1S/C17H29N3O8S/c18-11(17(27)28)6-7-13(21)20-12(16(26)19-9-15(24)25)10-29-8-4-2-1-3-5-14(22)23/h11-12H,1-10,18H2,(H,19,26)(H,20,21)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
URMJHCRORYUZRX-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCC(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29N3O8S

>  <Major_Isotope_Mass>
435.167536

>  <ALogP>
-4.0115

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00614

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

>  <Precursor_InChIKey>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0098

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnL`ID{CDRUU[Vjjfi`@ !BuwwW?M]}u?sW_]\Buwu~O}\BuwwW@gx@uwt

>  <Molecule Name>
BTM00615

>  <Molecule Name 2>
BTM00615

>  <InChI>
InChI=1S/C9H16BrNO3/c10-6-4-2-1-3-5-8(12)11-7-9(13)14/h1-7H2,(H,11,12)(H,13,14)

>  <InChiKey>
OUOGGDSCTGXBLY-UHFFFAOYSA-N

>  <SMILES>
BrCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16BrNO3

>  <Major_Isotope_Mass>
265.031355

>  <ALogP>
-1.2932

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00615

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)

>  <Precursor_InChIKey>
JLPQXFFMVVPIRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0098

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmar@IDUZJ\eADYEEDdeBhieDpS`pPQUUTtP@@ !BUsu~Wu_|rKuWOU\}R@IW?I\Bo`CHOTc|_e~H_Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM00616

>  <Molecule Name 2>
BTM00616

>  <InChI>
InChI=1S/C12H14ClNO7/c13-5-3-4(14)1-2-6(5)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,14H2,(H,18,19)

>  <InChiKey>
OLINDXAJNBKMOR-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(N)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO7

>  <Major_Isotope_Mass>
319.045879

>  <ALogP>
-0.067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00616

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

>  <Precursor_InChIKey>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0137

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmar@ADUZJ\eADILsnrs[KNNCA@UUUSQ@@@ !BupKWoWx@_c?W@m\B_`A~@H`BbKu~@H`BupJH@hb}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM00617

>  <Molecule Name 2>
BTM00617

>  <InChI>
InChI=1S/C12H14ClNO7/c13-5-3-4(1-2-6(5)15)14-11-9(18)7(16)8(17)10(21-11)12(19)20/h1-3,7-11,14-18H,(H,19,20)

>  <InChiKey>
QWGAIGNSJFTYMB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO7

>  <Major_Isotope_Mass>
319.045879

>  <ALogP>
0.2373

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00617

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

>  <Precursor_InChIKey>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0137

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknBPII]LHc`aIfUVfFBBIX@@ !BbOq~@Ha}u?rH@hc|_`BHoXa}raA@J]_|

>  <Molecule Name>
BTM00618

>  <Molecule Name 2>
BTM00618

>  <InChI>
InChI=1S/C6H6ClNO4S/c7-5-3-4(8)1-2-6(5)12-13(9,10)11/h1-3H,8H2,(H,9,10,11)

>  <InChiKey>
NWVHNEAGPCRLQB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(N)C=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6ClNO4S

>  <Major_Isotope_Mass>
222.970606

>  <ALogP>
1.3424

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00618

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

>  <Precursor_InChIKey>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0137

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND`AIPbDfYwYn``JX@@ !BupKWoWx@_c?W@m\B_`A~@M\Bu{u~@@

>  <Molecule Name>
BTM00619

>  <Molecule Name 2>
BTM00619

>  <InChI>
InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)

>  <InChiKey>
JULKJDRBSRRBHT-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC(=O)C)C=CC1O

>  <Synomyms>
4-Acetylamino-2-chlorophenol

>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8ClNO2

>  <Major_Isotope_Mass>
185.0243

>  <ALogP>


>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00619

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C=CC1O

>  <Precursor_InChI>
InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2

>  <Precursor_InChIKey>
ZYZQSCWSPFLAFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0137

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qAVHbDf{YYmgUjfjjjZ`@@ !B_`BH?M_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00620

>  <Molecule Name 2>
BTM00620

>  <InChI>
InChI=1S/C8H10ClIO8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
IABZSXYXPCUNLH-UHFFFAOYSA-N

>  <SMILES>
IC(Cl)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10ClIO8

>  <Major_Isotope_Mass>
395.910893

>  <ALogP>
-0.2235

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00620

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2ClIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.8788

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpI@AFkQfkYKtXHa@QdTRbLRbfrRbeeTuTsUSTp@@ !B_c?W_Xa}u?q~Oxc|uwwW@gx?uwwW_Xa}_c?W?Gx?uwvH_]\Bb@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM00621

>  <Molecule Name 2>
BTM00621

>  <InChI>
InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)

>  <InChiKey>
QSJWCVDVLJSMFK-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18ClN3O8S

>  <Major_Isotope_Mass>
399.050313

>  <ALogP>
-2.2346

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00621

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2ClIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.8788

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 Cl 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYBlRHR[mZijZHh@ !Buwu~O}_|_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00622

>  <Molecule Name 2>
BTM00622

>  <InChI>
InChI=1S/C4H5ClINO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
VCOFKSNSIZXWBL-UHFFFAOYSA-N

>  <SMILES>
IC(Cl)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5ClINO3

>  <Major_Isotope_Mass>
276.900269

>  <ALogP>
0.7421

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00622

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C2H2ClIO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
ORHUCRGLFVRTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.8788

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.0 1.4999 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 C 0.0 2.5 0.0 0
M  V30 21 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}vheYJuUUUT@D@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BUsuHoWy__e}HoP

>  <Molecule Name>
BTM00623

>  <Molecule Name 2>
BTM00623

>  <InChI>
InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)

>  <InChiKey>
LLURZZQATGMQGS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C(OC2OC(C(O)=O)C(C(C2O)O)O)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
-0.4299

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00623

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C(O)C)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

>  <Precursor_InChIKey>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.2499 0.0 0
M  V30 2 O 4.098 -2.25 0.0 0
M  V30 3 O 1.098 -2.25 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0 CFG=2
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 0.0 2.2499 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 0.0 3.75 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJYKSVj`@Hj`@ !BmGos^x`BupJHoX`B_c~H_Wx@b@JH@gx@

>  <Molecule Name>
BTM00624

>  <Molecule Name 2>
BTM00624

>  <InChI>
InChI=1S/C8H10O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)

>  <InChiKey>
VNDBLVCYRNEQQV-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C(OS(O)(=O)=O)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.166

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00624

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C(O)C)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3

>  <Precursor_InChIKey>
WAPNOHKVXSQRPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@BJLyNRuADILrjvmvrpWhpPQTuUMD@@ !BU}w~Oq_|rKvWoP~}R@Kw?A_|o`CHO]_]ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM00625

>  <Molecule Name 2>
BTM00625

>  <InChI>
InChI=1S/C13H13ClO8/c14-6-3-5(4-15)1-2-7(6)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-4,8-11,13,16-18H,(H,19,20)

>  <InChiKey>
QMDOCBSDRCOFBH-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13ClO8

>  <Major_Isotope_Mass>
332.029895

>  <ALogP>
0.3116

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00625

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGSOCYWCRMXQAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C=O

>  <Precursor_InChI>
InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

>  <Precursor_InChIKey>
VGSOCYWCRMXQAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
155.9978

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\JPBWSlHc`aIfUVma``bVP@@ !BR@I~@La}UpKH?KC|?dBp_\a}JiC@rU\BR@H

>  <Molecule Name>
BTM00626

>  <Molecule Name 2>
BTM00626

>  <InChI>
InChI=1S/C7H5ClO5S/c8-6-3-5(4-9)1-2-7(6)13-14(10,11)12/h1-4H,(H,10,11,12)

>  <InChiKey>
AMPMJIOJMCLPQB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C=CC1OS(O)(=O)=O)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H5ClO5S

>  <Major_Isotope_Mass>
235.954622

>  <ALogP>
1.721

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00626

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGSOCYWCRMXQAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C=CC1O)C=O

>  <Precursor_InChI>
InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H

>  <Precursor_InChIKey>
VGSOCYWCRMXQAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
155.9978

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qADHbDf{YYmgUjfjjjZ`@@ !B_`BH?M_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM00627

>  <Molecule Name 2>
BTM00627

>  <InChI>
InChI=1S/C8H10Cl2O8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
FIHHRAQUHKDWPJ-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(Cl)Cl)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10Cl2O8

>  <Major_Isotope_Mass>
303.975273

>  <ALogP>
-0.837

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00627

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.9431

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Cl 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYBHRHR[mZijX@@ !Buwu~O}_|_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00628

>  <Molecule Name 2>
BTM00628

>  <InChI>
InChI=1S/C4H5Cl2NO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
OANZIWQVCBABCH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(Cl)Cl)NCC(O)=O

>  <Synomyms>
n-(dichloroacetyl)glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5Cl2NO3

>  <Major_Isotope_Mass>
184.964648

>  <ALogP>
0.1286

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00628

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.9431

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.8147 -3.4344 0.0 0
M  V30 2 C 4.3147 -2.5684 0.0 0
M  V30 3 C 4.8147 -1.7024 0.0 0
M  V30 4 C 3.3147 -2.5684 0.0 0
M  V30 5 Cl 5.8147 -1.7024 0.0 0
M  V30 6 C 4.3147 -0.8364 0.0 0
M  V30 7 C 2.8147 -1.7024 0.0 0
M  V30 8 C 3.3147 -0.8364 0.0 0
M  V30 9 S 1.8365 -1.4945 0.0 0
M  V30 10 N 2.6455 -0.0932 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 8
M  V30 25 2 10 11
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakPs@IZlDmV}ADDbAABSLznllvrsdeQsA@UUUUSPp@@ !Buwu~O}\BbGwW_]]}upIozf~eD|\?_gvH?H`?_kvH_]^}bOrHOwx?_`A~oXa}b@

>  <Molecule Name>
BTM00629

>  <Molecule Name 2>
BTM00629

>  <InChI>
InChI=1S/C13H12Cl2N2O6S/c14-3-1-5-6(2-4(3)15)24-13(16-5)17-11-9(20)7(18)8(19)10(23-11)12(21)22/h1-2,7-11,18-20H,(H,16,17)(H,21,22)

>  <InChiKey>
TWBWNLOWDXJVFI-UHFFFAOYSA-N

>  <SMILES>
S1C(=NC=2C1=CC(Cl)=C(Cl)C2)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2N2O6S

>  <Major_Isotope_Mass>
393.979312

>  <ALogP>
1.7946

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00629

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHKHTBMTSUEBJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C(=NC=2C1=CC(Cl)=C(Cl)C2)N

>  <Precursor_InChI>
InChI=1S/C7H4Cl2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)

>  <Precursor_InChIKey>
GHKHTBMTSUEBJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
217.9472

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 Cl 0.866 4.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzBHUDYEEDeDhhUCLhfRcfBBbijjfb@@ !BUsu~wy_|rKuWOU\}R@I~Wy\BepJ~@L`}rKuWOTc|_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00630

>  <Molecule Name 2>
BTM00630

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-3-1-4(11(19)20)9(5(15)2-3)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
DGASCTNBLZMIKO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.7029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00630

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 Cl 5.1961 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzBHeDYEEEheJheELhfBcfBBIjjjfb@@ !B_c~H_]^}b@I~Owx?bGwWo]^}b@I~Oxa}|@I~wxb}uwwp_X`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00631

>  <Molecule Name 2>
BTM00631

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-3-1-4(6(16)5(15)2-3)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
XVFOETNGDIXGFZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.7029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00631

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 Cl 6.9282 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pHbTQdTTVbTjTXJBBIjX@@ !Bu?sWoWx@_c?W?M_|uwu~@Gx@_c?W@m]}u?q~@M]}

>  <Molecule Name>
BTM00632

>  <Molecule Name 2>
BTM00632

>  <InChI>
InChI=1S/C9H7Cl2NO4/c10-4-1-5(8(15)6(11)2-4)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
NIXFEPVJHFMULC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO4

>  <Major_Isotope_Mass>
262.975213

>  <ALogP>
1.6685

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00632

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC(=C1)Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
CNJGWCQEGROXEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 N 3.4641 1.5 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 8.6602 2.4999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 9.5262 2.9999 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 11
M  V30 39 1 14 19
M  V30 40 1 16 20
M  V30 41 2 18 21
M  V30 42 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efU\EH@BODi@aimgd\RZPICHhheEDddhlleiUDhieDpiXeyeDU}CAATUTuUSUUUMEL@@@ !BepJWoWy@_e~W@i\BrKvWoY^}_dA~PGy__e~W@i\BrOrW?I^}_dA~PGy@_e~W@l`BepI~PE_|J@I~PD`}?`AW@b`Br@JWoWy@?d@

>  <Molecule Name>
BTM00633

>  <Molecule Name 2>
BTM00633

>  <InChI>
InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)

>  <InChiKey>
GACUZKDACXKMSN-UHFFFAOYSA-N

>  <SMILES>
N12C=3C(=C(N4CCN(CC4)C)C(=CC3C(C(=C1)C(=O)OC5OC(C(O)C(O)C5O)C(O)=O)=O)F)OCC2C

>  <Synomyms>
Ofloxacin O-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H28FN3O10

>  <Major_Isotope_Mass>
537.175872

>  <ALogP>
0.3615

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00633

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N12C=3C(=C(N4CCN(CC4)C)C(=CC3C(C(=C1)C(=O)O)=O)F)OCC2C

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 8.6602 2.4999 0.0 0
M  V30 10 O 6.9282 2.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 N 5.1961 1.5 0.0 0
M  V30 17 O 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 10.3923 2.4999 0.0 0
M  V30 20 C 5.1961 2.5 0.0 0 CFG=1
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 11.2583 2.9999 0.0 0
M  V30 24 C 4.3301 3.0 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 N 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=1
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 11
M  V30 31 1 14 19
M  V30 32 1 16 20
M  V30 33 2 18 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghRJH@BODii@ack`ICHhheEDddhlleiThpiXeyeDUAATUTuUSTqSAdP@@ !BupKWoWx@_c?W@m\BbGwWo]^}_`A~@Gx?_c?W@m\Bb@KW@m^}_`A~@Gx@_c?W?H`BupI~@M_|u{u~@@

>  <Molecule Name>
BTM00634

>  <Molecule Name 2>
BTM00634

>  <InChI>
InChI=1S/C20H23FN4O5/c1-11-10-30-19-16-12(7-14(21)17(19)24-5-3-23(2)4-6-24)18(28)13(9-25(11)16)20(29)22-8-15(26)27/h7,9,11H,3-6,8,10H2,1-2H3,(H,22,29)(H,26,27)

>  <InChiKey>
GOVBDVJQHWCZFQ-UHFFFAOYSA-N

>  <SMILES>
N12C=3C(=C(N4CCN(CC4)C)C(=CC3C(C(=C1)C(=O)NCC(O)=O)=O)F)OCC2C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23FN4O5

>  <Major_Isotope_Mass>
418.165248

>  <ALogP>
1.3271

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00634

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N12C=3C(=C(N4CCN(CC4)C)C(=CC3C(C(=C1)C(=O)O)=O)F)OCC2C

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`qADYEEBheELhmViZjjij@@ !Bu{wW?Gx?u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM00635

>  <Molecule Name 2>
BTM00635

>  <InChI>
InChI=1S/C9H11ClO8/c1-2(10)8(16)18-9-5(13)3(11)4(12)6(17-9)7(14)15/h3-6,9,11-13H,1H2,(H,14,15)

>  <InChiKey>
FDUILWDFWZUJBE-UHFFFAOYSA-N

>  <SMILES>
C(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)(=C)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11ClO8

>  <Major_Isotope_Mass>
282.014245

>  <ALogP>
-0.9658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00635

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZTBMYHIYNGYIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(O)=O)(=C)Cl

>  <Precursor_InChI>
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)

>  <Precursor_InChIKey>
SZTBMYHIYNGYIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHYBHrJJEJTmS@@ !B_`CW@h`B_`CW_]_|uwu~O}_|

>  <Molecule Name>
BTM00636

>  <Molecule Name 2>
BTM00636

>  <InChI>
InChI=1S/C5H6ClNO3/c1-3(6)5(10)7-2-4(8)9/h1-2H2,(H,7,10)(H,8,9)

>  <InChiKey>
GKVYWJILKIZXBQ-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NCC(O)=O)(=C)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H6ClNO3

>  <Major_Isotope_Mass>
163.003621

>  <ALogP>
-2.00E-04

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00636

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZTBMYHIYNGYIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(O)=O)(=C)Cl

>  <Precursor_InChI>
InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)

>  <Precursor_InChIKey>
SZTBMYHIYNGYIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 N 3.4641 1.5 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 N 8.6602 2.4999 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 3.9641 3.366 0.0 0
M  V30 23 C 2.9641 3.366 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 9.5262 3.9999 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 10
M  V30 39 1 13 17
M  V30 40 2 16 18
M  V30 41 1 22 23
M  V30 42 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efU\IH@BK@gNamgd\RZPICHhheDddhmLmEE]DhieDqHXEyETu}CAAQUMUUMUUUMDt@@@ !Buwu~O}\BbGwW_]]}_c~H?M\BupJH_Xa}uwu~@M]}bOsW@gx?u?rH_WwW?M]~@M^}b@KW?K]}_hCW@hc|m?sW_Wz@?`A~O}\Bu?p

>  <Molecule Name>
BTM00637

>  <Molecule Name 2>
BTM00637

>  <InChI>
InChI=1S/C25H30FN3O9/c1-2-27-5-7-28(8-6-27)17-10-16-13(9-15(17)26)18(30)14(11-29(16)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h9-12,19-22,25,31-33H,2-8H2,1H3,(H,34,35)

>  <InChiKey>
KYPGXFMXMUZXBG-UHFFFAOYSA-N

>  <SMILES>
CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H30FN3O9

>  <Major_Isotope_Mass>
535.196608

>  <ALogP>
-0.0357

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00637

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(O)=O

>  <Precursor_InChI>
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
359.1645

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 12.9903 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 C 11.6913 1.4999 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 N 12.9903 2.2499 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 C 7.7942 -0.7499 0.0 0
M  V30 12 C 15.5884 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 N 7.7942 2.25 0.0 0
M  V30 15 O 7.7942 -2.2499 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 N 15.5884 3.7499 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 16.8874 4.4999 0.0 0
M  V30 22 C 8.5442 5.049 0.0 0
M  V30 23 C 7.0442 5.049 0.0 0
M  V30 24 O 5.1961 -2.25 0.0 0
M  V30 25 N 3.8971 0.0 0.0 0
M  V30 26 C 16.8874 5.9999 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 10
M  V30 31 1 13 17
M  V30 32 2 16 18
M  V30 33 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghRBH@BK@agNck`ICHhheDddhmLmEE\hqHXEyETuAAQUMUUMTqL@@@ !Buwu~O}\BbGwW_]]}_c~H?M\Bu?rH_Xa}uwu~@M]}b@KW@gx?u?rH_WwW?M]~@M^}b@KW?M^}_c?W?@

>  <Molecule Name>
BTM00638

>  <Molecule Name 2>
BTM00638

>  <InChI>
InChI=1S/C21H25FN4O4/c1-2-24-5-7-25(8-6-24)18-10-17-14(9-16(18)22)20(29)15(12-26(17)13-3-4-13)21(30)23-11-19(27)28/h9-10,12-13H,2-8,11H2,1H3,(H,23,30)(H,27,28)

>  <InChiKey>
KOXJNRGSPHXYNE-UHFFFAOYSA-N

>  <SMILES>
CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H25FN4O4

>  <Major_Isotope_Mass>
416.185984

>  <ALogP>
0.9299

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00638

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(O)=O

>  <Precursor_InChI>
InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
SPFYMRJSYKOXGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
359.1645

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 2.25 0.0 0
M  V30 2 C 9.0932 1.5 0.0 0
M  V30 3 C 9.0932 0.0 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 11.6913 1.5 0.0 0
M  V30 8 O 7.7942 -2.25 0.0 0
M  V30 9 N 6.4951 0.0 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 N 12.9903 2.25 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 C 12.9903 3.75 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 15.5884 2.25 0.0 0
M  V30 18 O 3.8971 -2.9999 0.0 0
M  V30 19 O 6.4951 -3.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 N 16.8874 1.4999 0.0 0
M  V30 22 C 15.5884 3.7499 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 18.1865 2.25 0.0 0
M  V30 25 N 16.8874 4.4999 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 28 C 18.1865 3.7499 0.0 0
M  V30 29 C 19.4855 1.5 0.0 0
M  V30 30 N 19.4855 4.4999 0.0 0
M  V30 31 N 20.7846 2.2499 0.0 0
M  V30 32 N 19.4855 0.0 0.0 0
M  V30 33 C 20.7846 3.7499 0.0 0
M  V30 34 N 22.0836 4.4999 0.0 0
M  V30 35 C 22.0836 5.9999 0.0 0
M  V30 36 O 23.3826 6.7499 0.0 0
M  V30 37 C 20.7846 6.75 0.0 0
M  V30 38 C 23.3826 8.25 0.0 0
M  V30 39 O 19.4855 6.0 0.0 0
M  V30 40 C 20.7846 8.25 0.0 0
M  V30 41 C 24.6817 9.0 0.0 0
M  V30 42 C 22.0836 9.0 0.0 0
M  V30 43 O 19.4855 9.0 0.0 0
M  V30 44 O 25.9807 8.25 0.0 0
M  V30 45 O 24.6817 10.5 0.0 0
M  V30 46 O 22.0836 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 12 9 CFG=3
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 7 10
M  V30 47 1 25 28
M  V30 48 2 31 33
M  V30 49 1 40 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egXqMH@AEBakgoh^HdielVU]S[PHcHhheDmhhmDhTeEJhbeDhieDqHMl|CsKA@qUUMA@pAEUUTtAPZH@ !BupKW_Wx@_c?W?M\Bu{vHoWx@_`A~O}\Bb@KWoXb}u{wW@gx?_c?W@gx?bKwWo]^}b@I~Owx?u?sWo]^}_`CW@m^}upI~@M^}u?q~O}_|_`CWo]^}b@KW@m_|

>  <Molecule Name>
BTM00639

>  <Molecule Name 2>
BTM00639

>  <InChI>
InChI=1S/C26H29ClN8O11/c1-35(10-2-3-11(12(27)6-10)22(41)31-13(24(42)43)4-5-14(36)37)8-9-7-29-21-15(30-9)20(28)32-26(33-21)34-23-18(40)16(38)17(39)19(46-23)25(44)45/h2-3,6-7,13,16-19,23,38-40H,4-5,8H2,1H3,(H,31,41)(H,36,37)(H,42,43)(H,44,45)(H3,28,29,32,33,34)/t13-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
FJPYRZPZDVIJCM-HFACIMJBSA-N

>  <SMILES>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)NC4OC(C(O)C(O)C4O)C(O)=O)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H29ClN8O11

>  <Major_Isotope_Mass>
664.164431

>  <ALogP>
-0.4912

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00639

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEIKUPBGYGRQAK-ZDUSSCGKSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)=C1

>  <Precursor_InChI>
InChI=1S/C20H21ClN8O5/c1-29(8-9-7-24-17-15(25-9)16(22)27-20(23)28-17)10-2-3-11(12(21)6-10)18(32)26-13(19(33)34)4-5-14(30)31/h2-3,6-7,13H,4-5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1

>  <Precursor_InChIKey>
HEIKUPBGYGRQAK-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
488.1323

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 2.25 0.0 0
M  V30 2 C 9.0932 1.5 0.0 0
M  V30 3 C 9.0932 0.0 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 11.6913 1.5 0.0 0
M  V30 8 O 7.7942 -2.25 0.0 0
M  V30 9 N 6.4951 0.0 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 N 12.9903 2.25 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 C 12.9903 3.75 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 15.5884 2.25 0.0 0
M  V30 18 O 3.8971 -2.9999 0.0 0
M  V30 19 O 6.4951 -3.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 N 16.8874 1.4999 0.0 0
M  V30 22 C 15.5884 3.7499 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 18.1865 2.25 0.0 0
M  V30 25 N 16.8874 4.4999 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 28 C 18.1865 3.7499 0.0 0
M  V30 29 C 19.4855 1.5 0.0 0
M  V30 30 N 19.4855 4.4999 0.0 0
M  V30 31 N 20.7846 2.2499 0.0 0
M  V30 32 N 19.4855 0.0 0.0 0
M  V30 33 C 20.7846 3.7499 0.0 0
M  V30 34 C 20.7846 -0.75 0.0 0
M  V30 35 N 22.0836 4.5 0.0 0
M  V30 36 O 20.7846 -2.25 0.0 0
M  V30 37 C 22.0836 0.0 0.0 0
M  V30 38 C 22.0836 -3.0 0.0 0
M  V30 39 O 22.0836 1.4999 0.0 0
M  V30 40 C 23.3826 -0.75 0.0 0
M  V30 41 C 22.0836 -4.5 0.0 0
M  V30 42 C 23.3826 -2.25 0.0 0
M  V30 43 O 24.6817 0.0 0.0 0
M  V30 44 O 20.7846 -5.25 0.0 0
M  V30 45 O 23.3826 -5.25 0.0 0
M  V30 46 O 24.6817 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 12 9 CFG=3
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 7 10
M  V30 47 1 25 28
M  V30 48 2 31 33
M  V30 49 1 40 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egXqMH@AEBakgod^HdielVU]S[PHcHhheDmhhmDhTeEJhleLhieDqHMl|CsKA@qUUMA@pAEUUTtAPZH@ !BupKW_Wx@_c?W@m\Bu{vHoWx@_`A~O}_|bOsWoXb}u{wW@gx?_c?W@gx?bKwWo]^}b@I~Owx?u?sWo]^}_`CW@m_|u{u~@M^}u?q~O}_|_`CWo]^}bOsW?M\B

>  <Molecule Name>
BTM00640

>  <Molecule Name 2>
BTM00640

>  <InChI>
InChI=1S/C26H29ClN8O11/c1-35(10-2-3-11(12(27)6-10)22(41)31-13(24(42)43)4-5-14(36)37)8-9-7-29-20-15(30-9)21(34-26(28)33-20)32-23-18(40)16(38)17(39)19(46-23)25(44)45/h2-3,6-7,13,16-19,23,38-40H,4-5,8H2,1H3,(H,31,41)(H,36,37)(H,42,43)(H,44,45)(H3,28,29,32,33,34)/t13-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
ZBSFEUIZLFKPNF-HFACIMJBSA-N

>  <SMILES>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC(N(CC=2N=C3C(=NC2)N=C(N=C3NC4OC(C(O)C(O)C4O)C(O)=O)N)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H29ClN8O11

>  <Major_Isotope_Mass>
664.164431

>  <ALogP>
-0.4912

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00640

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEIKUPBGYGRQAK-ZDUSSCGKSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=CC(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)=C1

>  <Precursor_InChI>
InChI=1S/C20H21ClN8O5/c1-29(8-9-7-24-17-15(25-9)16(22)27-20(23)28-17)10-2-3-11(12(21)6-10)18(32)26-13(19(33)34)4-5-14(30)31/h2-3,6-7,13H,4-5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1

>  <Precursor_InChIKey>
HEIKUPBGYGRQAK-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
488.1323

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 Cl 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 O 3.4641 2.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 Cl 0.866 -1.9999 0.0 0
M  V30 18 C -0.866 -2.0 0.0 0
M  V30 19 C -1.732 -0.5 0.0 0
M  V30 20 C 4.3301 3.0 0.0 0
M  V30 21 O 4.3301 0.0 0.0 0
M  V30 22 C 5.1961 1.5 0.0 0
M  V30 23 C -1.732 -1.5 0.0 0
M  V30 24 C 4.3301 4.0 0.0 0
M  V30 25 C 5.1961 2.5 0.0 0
M  V30 26 O 6.0621 0.9999 0.0 0
M  V30 27 Cl -2.598 -2.0 0.0 0
M  V30 28 O 3.4641 4.5 0.0 0
M  V30 29 O 5.1961 4.5 0.0 0
M  V30 30 O 6.0621 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 7 8
M  V30 31 1 19 23
M  V30 32 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAB@AIGBimck`H`bHBbEhaIf]UYfUomYXxRZjF``JhJ`jJihH@@ !B_`CW?H`Bu{u~@Gx@b@JH@gx@bGwW?Gx?b@Jw_Wz@u{vH_Xa}upJH?K_|b@KW_Wz@_`BH_Wx?upKW@`

>  <Molecule Name>
BTM00641

>  <Molecule Name 2>
BTM00641

>  <InChI>
InChI=1S/C18H14Cl4O8/c19-6-1-2-10(9(22)3-6)28-11-4-7(20)8(21)5-12(11)29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1-5,13-16,18,23-25H,(H,26,27)

>  <InChiKey>
YBSRAQMAXSVXAM-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(Cl)=C(Cl)C2)C=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Cl4O8

>  <Major_Isotope_Mass>
497.944278

>  <ALogP>
4.87

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00641

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCNUFYGRHZLQGD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC=2C(O)=CC(Cl)=C(Cl)C2)C=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4O2/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5,17H

>  <Precursor_InChIKey>
MCNUFYGRHZLQGD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
321.9121

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.6405 0.7611 0.0 0
M  V30 2 C 11.1902 0.3725 0.0 0
M  V30 3 C 10.8016 -1.0778 0.0 0
M  V30 4 C 10.1285 1.4342 0.0 0
M  V30 5 C 9.3512 -1.4664 0.0 0
M  V30 6 C 8.6781 1.0456 0.0 0
M  V30 7 C 8.2895 -0.4047 0.0 0 CFG=2
M  V30 8 C 8.9626 -2.9167 0.0 0
M  V30 9 C 6.8392 -0.7933 0.0 0 CFG=1
M  V30 10 C 7.2278 0.6569 0.0 0
M  V30 11 C 7.5123 -3.3054 0.0 0
M  V30 12 C 5.7774 0.2683 0.0 0 CFG=1
M  V30 13 C 6.4505 -2.2436 0.0 0 CFG=1
M  V30 14 O 6.1661 1.7187 0.0 0
M  V30 15 C 4.4012 -0.1411 0.0 0
M  V30 16 C 5.0002 -2.6323 0.0 0 CFG=1
M  V30 17 C 3.9385 -1.5705 0.0 0 CFG=1
M  V30 18 C 4.3185 -3.9701 0.0 0
M  V30 19 C 2.6006 -2.2522 0.0 0 CFG=1
M  V30 20 C 2.8462 -0.4173 0.0 0
M  V30 21 C 2.8355 -3.7352 0.0 0
M  V30 22 O 1.2628 -1.5705 0.0 0
M  V30 23 C 2.4761 -0.8687 0.0 0
M  V30 24 C 0.0035 -2.3883 0.0 0
M  V30 25 O 3.7528 0.0418 0.0 0
M  V30 26 C 1.3003 0.0 0.0 0
M  V30 27 O 0.0821 -3.8878 0.0 0
M  V30 28 C -1.3342 -1.7066 0.0 0
M  V30 29 O 1.3003 1.5015 0.0 0
M  V30 30 C -1.1771 -4.7055 0.0 0
M  V30 31 O -1.4128 -0.2072 0.0 0
M  V30 32 C -2.5935 -2.5244 0.0 0
M  V30 33 C -1.0985 -6.205 0.0 0
M  V30 34 C -2.5149 -4.0239 0.0 0
M  V30 35 O -3.9314 -1.8428 0.0 0
M  V30 36 O 0.2393 -6.8867 0.0 0
M  V30 37 O -2.3578 -7.0228 0.0 0
M  V30 38 O -3.7742 -4.8416 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 9
M  V30 13 1 12 14 CFG=3
M  V30 14 1 12 15
M  V30 15 1 16 13
M  V30 16 1 17 15
M  V30 17 1 16 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 6 7
M  V30 39 1 13 11 CFG=1
M  V30 40 1 16 17
M  V30 41 1 19 21
M  V30 42 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 12 13 16 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efUPM@@@KJaecgd\RZ\bbRfbTLVRbTJbfRffTUCBag`RQWtKRuUUUUUMUUTuUWCBDfdLgdBbT@@ !BFyH[sWyhFyH[dgyhF|t[dgyhFyI~ZAoMIIH[danRF|vG~X]zdVb}eJH@FyKs\GyhFtwgdRkxFyH}UFcNoYQgdRkxJgbUnsuTOUP

>  <Molecule Name>
BTM00642

>  <Molecule Name 2>
BTM00642

>  <InChI>
InChI=1S/C27H36O11/c1-25-7-5-13(29)9-12(25)3-4-14-15-6-8-27(17(31)11-28,26(15,2)10-16(30)18(14)25)38-24-21(34)19(32)20(33)22(37-24)23(35)36/h5,7,9,14-16,18-22,24,28,30,32-34H,3-4,6,8,10-11H2,1-2H3,(H,35,36)/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

>  <InChiKey>
VFMPTCASJYYHQS-PERRNBCPSA-N

>  <SMILES>
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@@H]3CCC=4[C@@]([C@H]3[C@H](C2)O)(C=CC(C4)=O)C)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O11

>  <Major_Isotope_Mass>
536.225762

>  <ALogP>
-2.5024

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00642

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

>  <Precursor_SMILE>
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@@H]3CCC=4[C@@]([C@H]3[C@H](C2)O)(C=CC(C4)=O)C)O)C

>  <Precursor_InChI>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
OIGNJSKKLXVSLS-VWUMJDOOSA-N

>  <Precursor_Major_Isotope_Mass>
360.1936

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 2 19 20
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkYEMDhidmMDhbIR\uZuUUU@@@P@@@ !B_`CW?Hc|bKu~`OC|u?rH_Ha}_hC~@Gx?bOrH_]]}_c~H?Gx?uwvH_Xa}bOp

>  <Molecule Name>
BTM00643

>  <Molecule Name 2>
BTM00643

>  <InChI>
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)

>  <InChiKey>
KEQWBZWOGRCILF-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC2=CC=CC=C12)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>
beta-D-Glucopyranosiduronic acid, 1-naphthalenyl

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O7

>  <Major_Isotope_Mass>
320.089603

>  <ALogP>
0.7962

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00643

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJCVRFUGPWSIIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC2=CC=CC=C12

>  <Precursor_InChI>
InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H

>  <Precursor_InChIKey>
KJCVRFUGPWSIIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0575

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O 2.598 -2.9999 0.0 0
M  V30 21 O 6.0621 3.0 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C 3.4641 -3.4999 0.0 0
M  V30 26 C 6.0621 4.0 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 16
M  V30 33 1 14 17
M  V30 34 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPM@@@AMHlbfckgolbbbbbTRQtRRbRfLRge`WVsPAAAAUUUTtD@@@ !B_`CW?Hc|u{u~@Gx@bGu~O}_|u?sW?Hc|bOsWoWx@bGtw?O{_u?rH?M^}RGvw_Wx@_`AW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM00644

>  <Molecule Name 2>
BTM00644

>  <InChI>
InChI=1S/C21H22O11/c1-29-9-3-5-11(13(22)7-9)15(23)12-6-4-10(30-2)8-14(12)31-21-18(26)16(24)17(25)19(32-21)20(27)28/h3-8,16-19,21-22,24-26H,1-2H3,(H,27,28)

>  <InChiKey>
GIBWRQWDFGJZFH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1O)OC)C2=CC=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O11

>  <Major_Isotope_Mass>
450.116212

>  <ALogP>
0.8644

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00644

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SODJJEXAWOSSON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1O)OC)C2=CC=C(C=C2O)OC

>  <Precursor_InChI>
InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3

>  <Precursor_InChIKey>
SODJJEXAWOSSON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 O -0.866 3.0 0.0 0
M  V30 20 C -2.598 3.0 0.0 0
M  V30 21 C -3.4641 1.5 0.0 0
M  V30 22 C -3.4641 2.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 11 14
M  V30 25 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@J@HHpSSdm@DYIH]EDheieD\eVKUZ``X`hB`@@ !B^?M{m@KW@h`@_`KW?Hb}upA~@GxBus}~?H`BbKwW_X`@_osWOwx?_gvHOwz}b@

>  <Molecule Name>
BTM00645

>  <Molecule Name 2>
BTM00645

>  <InChI>
InChI=1S/C15H14O8S/c1-21-9-3-5-11(13(16)7-9)15(17)12-6-4-10(22-2)8-14(12)23-24(18,19)20/h3-8,16H,1-2H3,(H,18,19,20)

>  <InChiKey>
AZAFZUAILREYPQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1O)OC)C2=CC=C(C=C2OS(O)(=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O8S

>  <Major_Isotope_Mass>
354.040938

>  <ALogP>
2.2738

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00645

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SODJJEXAWOSSON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1O)OC)C2=CC=C(C=C2O)OC

>  <Precursor_InChI>
InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3

>  <Precursor_InChIKey>
SODJJEXAWOSSON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0841

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 4.3301 -2.9999 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 5.1961 -3.4999 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 S 4.3301 1.0 0.0 0
M  V30 12 O 1.732 -0.5 0.0 0
M  V30 13 O 5.1961 -4.4999 0.0 0
M  V30 14 C 6.0621 -2.9999 0.0 0
M  V30 15 O 5.3301 1.0 0.0 0
M  V30 16 O 3.3301 1.0 0.0 0
M  V30 17 C 4.3301 2.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 6.0621 -4.9999 0.0 0
M  V30 20 O 6.0621 -1.9999 0.0 0
M  V30 21 C 6.9282 -3.4999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 6.0621 -6.0 0.0 0
M  V30 24 C 6.9282 -4.4999 0.0 0
M  V30 25 O 7.7942 -3.0 0.0 0
M  V30 26 F 0.4999 -1.366 0.0 0
M  V30 27 F -0.866 -0.9999 0.0 0
M  V30 28 F -0.4999 0.366 0.0 0
M  V30 29 O 5.1961 -6.4999 0.0 0
M  V30 30 O 6.9282 -6.5 0.0 0
M  V30 31 O 7.7942 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 7 10
M  V30 32 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PEJ@BMCGOLackg`HaPHfdEiCZPrJJJIIJZQIRjYRJIbPkjBBbjVjjjih`@@ !B_`CW_@c|Msu~@Gx@bKu~Opc|B@HH?@a}usu@ebjo_`BHoWx?upI~_pc|bKwWO]^}bKwsnCRxbGq~Owx?

>  <Molecule Name>
BTM00646

>  <Molecule Name 2>
BTM00646

>  <InChI>
InChI=1S/C16H18ClF3O10S/c1-31(26,27)8-3-2-7(9(17)6(8)4-28-5-16(18,19)20)29-15-12(23)10(21)11(22)13(30-15)14(24)25/h2-3,10-13,15,21-23H,4-5H2,1H3,(H,24,25)

>  <InChiKey>
ZHPAFMXTGMMDQF-UHFFFAOYSA-N

>  <SMILES>
CS(=O)(=O)C1=CC=C(C(=C1COCC(F)(F)F)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18ClF3O10S

>  <Major_Isotope_Mass>
494.02613

>  <ALogP>
0.8444

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00646

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BHQCUGRUQURCJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CS(=O)(=O)C1=CC=C(C(=C1COCC(F)(F)F)Cl)O

>  <Precursor_InChI>
InChI=1S/C10H10ClF3O4S/c1-19(16,17)8-3-2-7(15)9(11)6(8)4-18-5-10(12,13)14/h2-3,15H,4-5H2,1H3

>  <Precursor_InChIKey>
BHQCUGRUQURCJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.994

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.3836 2.4699 0.0 0
M  V30 2 C 1.3724 2.3209 0.0 0
M  V30 3 N 1.6672 1.3653 0.0 0
M  V30 4 C 1.9357 3.1471 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 2.9329 3.2218 0.0 0
M  V30 7 C 1.3724 3.9733 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 N 3.3668 4.1228 0.0 0
M  V30 11 N 3.6131 2.4888 0.0 0
M  V30 12 C 1.8063 4.8743 0.0 0
M  V30 13 N 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.4999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.8035 4.949 0.0 0
M  V30 17 C 4.5687 2.7835 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 5.5436 2.561 0.0 0
M  V30 21 C 5.2488 3.5166 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 11
M  V30 34 1 12 16
M  V30 35 1 14 18
M  V30 36 1 20 21
M  V30 37 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZRA@@DIEC@Dfikgo`\bbTTTRTRvtqbTTrbxTt|lbrJVNZ`@`HbjjjijB`@@ !BkS@?_oPxlscYpFCEalAoqTRT}~IDeEnTVyQYgvCE_`AoqV?E?Ha}bEf_aJnoIUf_VyQYwtSKkrUoIV@ZVY}Ygp

>  <Molecule Name>
BTM00647

>  <Molecule Name 2>
BTM00647

>  <InChI>
InChI=1S/C21H22N4O8/c26-13-14(27)16(20(30)31)33-21(15(13)28)32-8-9-5-7-23-18-12(9)24-19(29)11-2-1-6-22-17(11)25(18)10-3-4-10/h1-2,5-7,10,13-16,21,26-28H,3-4,8H2,(H,24,29)(H,30,31)

>  <InChiKey>
PHLQFYBPIPCHRK-UHFFFAOYSA-N

>  <SMILES>
O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2COC5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22N4O8

>  <Major_Isotope_Mass>
458.143764

>  <ALogP>
-2.0045

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00647

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEBABOMFNCVZGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2CO

>  <Precursor_InChI>
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

>  <Precursor_InChIKey>
SEBABOMFNCVZGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
282.1116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 N -0.7169 0.9888 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -1.3971 1.7218 0.0 0
M  V30 14 N -1.732 -1.4999 0.0 0
M  V30 15 N -2.6629 -0.1346 0.0 0
M  V30 16 O -1.0318 2.6527 0.0 0
M  V30 17 C -2.3943 1.6471 0.0 0
M  V30 18 C -2.9576 0.8209 0.0 0
M  V30 19 C -3.3959 -0.8148 0.0 0
M  V30 20 C -2.8282 2.5481 0.0 0
M  V30 21 N -3.9548 0.8956 0.0 0
M  V30 22 C -4.3709 -1.0373 0.0 0
M  V30 23 C -3.6907 -1.7704 0.0 0
M  V30 24 C -3.8254 2.6228 0.0 0
M  V30 25 C -4.3887 1.7966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 1 12 14
M  V30 26 2 17 18
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
figIR@IV\VBLD|@HrRPyQQISSSIQKU`qjwhuj``bZ`h@`@@ !B@BEvwt[@[|U`fd[@XIi[eOPGalBFp@A~VyRpxnHO}CbpkWx@XLUDeOrH_XaDeFCE

>  <Molecule Name>
BTM00648

>  <Molecule Name 2>
BTM00648

>  <InChI>
InChI=1S/C15H14N4O5S/c20-15-11-2-1-6-16-13(11)19(10-3-4-10)14-12(18-15)9(5-7-17-14)8-24-25(21,22)23/h1-2,5-7,10H,3-4,8H2,(H,18,20)(H,21,22,23)

>  <InChiKey>
LIZLCRLITKWLLD-UHFFFAOYSA-N

>  <SMILES>
O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14N4O5S

>  <Major_Isotope_Mass>
362.068491

>  <ALogP>
-0.4086

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00648

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEBABOMFNCVZGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2CO

>  <Precursor_InChI>
InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)

>  <Precursor_InChIKey>
SEBABOMFNCVZGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
282.1116

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 I 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -3.0 0.0 0
M  V30 14 O 0.0 -3.5 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C 0.0 -4.5 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 C 1.732 -4.5 0.0 0
M  V30 19 C -0.866 -5.0 0.0 0
M  V30 20 C 0.866 -5.0 0.0 0
M  V30 21 O 2.598 -4.9999 0.0 0
M  V30 22 O -1.732 -4.5 0.0 0
M  V30 23 O -0.866 -6.0 0.0 0
M  V30 24 O 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@AJuXIZmzBlYVYEEEEECXeELhnRcf@hajjjfb@@ !BMswW_Gz?Msu~@Hb}MswW_Gz?uwpH@c\}?g?W?C^}_`Bw?Wx?upHw?@b}M{twoP

>  <Molecule Name>
BTM00649

>  <Molecule Name 2>
BTM00649

>  <InChI>
InChI=1S/C13H12I2O9/c14-3-1-2-4(5(6(3)15)11(19)20)23-13-9(18)7(16)8(17)10(24-13)12(21)22/h1-2,7-10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
DCTJNPNFBOEQOT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC(=C1I)I)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.5305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00649

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC(=C1I)I)O)O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 I 3.4641 2.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@AJuXIZmzBlYVYEEEEENheELhnRcf@hajjjfb@@ !B_`BH@m_|_`BH_]^}_`BH@m_|b@I~Oxa}|@I~wxb}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00650

>  <Molecule Name 2>
BTM00650

>  <InChI>
InChI=1S/C13H12I2O9/c14-3-1-2-4(16)5(6(3)15)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
LTIJFJLBHWBEGX-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC(=C1I)I)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12I2O9

>  <Major_Isotope_Mass>
565.857078

>  <ALogP>
0.5305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00650

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC(=C1I)I)O)O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 I 7.7942 3.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 O 7.7942 -2.2499 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MBT{pJqeYdTTTTTzTyJ@hajX@@ !B_`BH@m_|_`BHo]^}_`BH@m_|_c~H@hb}b@I~@Hb}

>  <Molecule Name>
BTM00651

>  <Molecule Name 2>
BTM00651

>  <InChI>
InChI=1S/C9H7I2NO4/c10-4-1-2-5(13)7(8(4)11)9(16)12-3-6(14)15/h1-2,13H,3H2,(H,12,16)(H,14,15)

>  <InChiKey>
YHYANWRRHDSWGF-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC(=C1I)I)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7I2NO4

>  <Major_Isotope_Mass>
446.846454

>  <ALogP>
1.4961

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00651

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC(=C1I)I)O)O

>  <Precursor_InChI>
InChI=1S/C7H4I2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
XWMANVCPWUZJBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
389.8249

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 S 4.3301 -1.9999 0.0 0
M  V30 12 O 0.0 -1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 O 3.8301 -2.866 0.0 0
M  V30 15 O 4.8301 -1.1339 0.0 0
M  V30 16 O 5.1961 -2.4999 0.0 0
M  V30 17 C -0.866 -2.0 0.0 0
M  V30 18 O -0.866 0.9999 0.0 0
M  V30 19 C -1.732 -0.5 0.0 0
M  V30 20 C -0.866 -3.0 0.0 0
M  V30 21 C -1.732 -1.5 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@k@BZl{tZmzLDPJHTDYEEDeDhYDiYeDrRRpPTUKUUMD@@ !BUsu~Wu\BrKuWOU\}R@I~Wu\BepJ~@L`}l?at~E\}R@I~Wxc|_dCHOT`}U?qH?L`B

>  <Molecule Name>
BTM00652

>  <Molecule Name 2>
BTM00652

>  <InChI>
InChI=1S/C12H12Cl2O10S/c13-4-1-3(25(20,21)22)2-5(14)9(4)23-12-8(17)6(15)7(16)10(24-12)11(18)19/h1-2,6-8,10,12,15-17H,(H,18,19)(H,20,21,22)

>  <InChiKey>
RNCZYSWXBCRGKN-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O10S

>  <Major_Isotope_Mass>
417.952823

>  <ALogP>
0.7336

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00652

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

>  <Precursor_InChIKey>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.9207

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 S 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 3.8301 -2.866 0.0 0
M  V30 16 O 4.8301 -1.1339 0.0 0
M  V30 17 O 5.1961 -2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAp`BZMYw``bNA@haPQdTTRTRdLcIPPTRrp@@ !B_`CW@hc|u{u~@Gx@u?sW@hc|bOss^KQxu{u@Elho_`@

>  <Molecule Name>
BTM00653

>  <Molecule Name 2>
BTM00653

>  <InChI>
InChI=1S/C6H4Cl2O7S2/c7-4-1-3(16(9,10)11)2-5(8)6(4)15-17(12,13)14/h1-2H,(H,9,10,11)(H,12,13,14)

>  <InChiKey>
ROZRPGGFAHGTTE-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H4Cl2O7S2

>  <Major_Isotope_Mass>
321.87755

>  <ALogP>
2.143

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00653

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

>  <Precursor_InChIKey>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.9207

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 S 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 13.7403 5.4509 0.0 0
M  V30 13 O 12.2403 8.049 0.0 0
M  V30 14 O 14.2894 7.5 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\EL@OLcbMCKDbemgo`Hc`HdBLbbbtRtblRbfrRbec@dDDTmULuTuL@@@ !B_`CW@hc|u{u~@Gx@upJH?H`Bu{u@Elho_`CW@m^}_`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00654

>  <Molecule Name 2>
BTM00654

>  <InChI>
InChI=1S/C16H20ClN3O10S2/c17-8-3-7(32(28,29)30)4-11(14(8)24)31-6-10(15(25)19-5-13(22)23)20-12(21)2-1-9(18)16(26)27/h3-4,9-10,24H,1-2,5-6,18H2,(H,19,25)(H,20,21)(H,22,23)(H,26,27)(H,28,29,30)

>  <InChiKey>
WYIQNEHXCUFDNM-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(S(O)(=O)=O)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O10S2

>  <Major_Isotope_Mass>
513.027864

>  <ALogP>
-1.0732

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00654

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

>  <Precursor_InChIKey>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.9207

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 9.0932 6.0 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 7.7942 6.75 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 S 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 13.7403 5.049 0.0 0
M  V30 15 O 12.2403 2.4509 0.0 0
M  V30 16 O 14.2894 2.9999 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 14.2894 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 15.5884 -0.75 0.0 0
M  V30 29 O 14.2894 1.5 0.0 0
M  V30 30 N 2.598 -2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\EB@@bkbKGOLjmco`PHa`HDbM@cHhhihdUHiUEMdeEKNIIjjjejfZjZfP@@ !BOwz}uwvH@m\?_`JHOwz}uwvH@Gz}b@JHJT@Prc}~@Gz}b@JHOwxBbKvH@Gz}b@JH?H`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM00655

>  <Molecule Name 2>
BTM00655

>  <InChI>
InChI=1S/C16H21Cl2N3O10S2/c17-6-3-9(33(29,30)31)14(12(18)13(6)25)32-5-8(15(26)20-4-11(23)24)21-10(22)2-1-7(19)16(27)28/h3,6-8,14,25H,1-2,4-5,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30,31)

>  <InChiKey>
XGHPNTCTJFFNJC-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C(S(O)(=O)=O)=CC(Cl)C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21Cl2N3O10S2

>  <Major_Isotope_Mass>
549.004541

>  <ALogP>
-2.2697

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00655

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(O)(=O)=O)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)

>  <Precursor_InChIKey>
PGDCAFRJYQICAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.9207

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 Br 0.866 -1.9999 0.0 0
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 O 1.732 1.4999 0.0 0
M  V30 15 C 0.0 1.5 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 17 C 4.3301 -2.9999 0.0 0
M  V30 18 C 1.732 2.5 0.0 0
M  V30 19 O -0.866 1.0 0.0 0
M  V30 20 C 0.0 2.4999 0.0 0
M  V30 21 C 6.0621 -1.9999 0.0 0 CFG=1
M  V30 22 C 5.1961 -3.4999 0.0 0
M  V30 23 C 2.598 2.9999 0.0 0
M  V30 24 C 0.866 3.0 0.0 0
M  V30 25 O -0.866 3.0 0.0 0
M  V30 26 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 27 C 7.0132 -1.6909 0.0 0
M  V30 28 O 3.4641 2.4999 0.0 0
M  V30 29 O 2.598 4.0 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 31 C 7.0132 -3.309 0.0 0 CFG=2
M  V30 32 C 6.1667 -3.9945 0.0 0
M  V30 33 C 7.601 -2.4999 0.0 0
M  V30 34 O 8.0009 -3.4654 0.0 0
M  V30 35 C 7.3222 -4.26 0.0 0
M  V30 36 C 7.6312 -5.2111 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 12 7
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=3
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 21 16
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 26 21
M  V30 26 1 21 27 CFG=3
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 31 26
M  V30 31 1 26 32 CFG=3
M  V30 32 1 27 33
M  V30 33 1 31 34 CFG=3
M  V30 34 1 31 35
M  V30 35 3 35 36
M  V30 36 1 7 11
M  V30 37 1 16 13 CFG=1
M  V30 38 1 20 24
M  V30 39 1 22 26
M  V30 40 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 16 21 26 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQPAD@BKDamckhPLRSDrJJJIQIPsJIJYSQZJrlJF^Y]USO@pPUEUUUUTuUVUUFb|aTfSr@@ !B_dAH@e\BRKu~PGy@U{uH?Dc|U?qW?E_|_`CHOU^}_dCH?Gy_bOqW@e\B_dCHOT`}_dBoIU\Br@KH@j|ZtTCcVDE_U?qW?@

>  <Molecule Name>
BTM00656

>  <Molecule Name 2>
BTM00656

>  <InChI>
InChI=1S/C26H30Br2O8/c1-3-26(34)9-7-15-12-4-5-13-14(11(12)6-8-25(15,26)2)10-16(27)21(17(13)28)35-24-20(31)18(29)19(30)22(36-24)23(32)33/h1,10-12,15,18-20,22,24,29-31,34H,4-9H2,2H3,(H,32,33)/t11-,12+,15-,18?,19?,20?,22?,24?,25-,26-/m0/s1

>  <InChiKey>
RBAKCGZCNMNACS-UFMKZMHHSA-N

>  <SMILES>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)OC5OC(C(C(C5O)O)O)C(O)=O)Br)[C@H]3CC[C@@]21C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30Br2O8

>  <Major_Isotope_Mass>
628.030742

>  <ALogP>
2.01

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00656

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_SMILE>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)O)Br)[C@H]3CC[C@@]21C)O

>  <Precursor_InChI>
InChI=1S/C20H22Br2O2/c1-3-20(24)9-7-15-12-4-5-13-14(10-16(21)18(23)17(13)22)11(12)6-8-19(15,20)2/h1,10-12,15,23-24H,4-9H2,2H3/t11-,12+,15-,19-,20-/m0/s1

>  <Precursor_InChIKey>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_Major_Isotope_Mass>
451.9986

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.1594 7.3529 0.0 0
M  V30 2 C 5.7039 6.9629 0.0 0
M  V30 3 C 4.6385 8.0284 0.0 0
M  V30 4 C 5.314 5.5075 0.0 0
M  V30 5 O 5.0285 9.4838 0.0 0
M  V30 6 C 3.1831 7.6384 0.0 0
M  V30 7 C 3.8585 5.1175 0.0 0
M  V30 8 C 6.3794 4.4421 0.0 0
M  V30 9 Br 2.1176 8.7038 0.0 0
M  V30 10 C 2.7931 6.183 0.0 0
M  V30 11 C 3.4686 3.6621 0.0 0 CFG=2
M  V30 12 C 5.9894 2.9866 0.0 0
M  V30 13 C 4.534 2.5967 0.0 0 CFG=1
M  V30 14 C 2.0131 3.2721 0.0 0
M  V30 15 C 4.144 1.1412 0.0 0 CFG=1
M  V30 16 C 1.6232 1.8167 0.0 0
M  V30 17 C 2.6886 0.7513 0.0 0 CFG=2
M  V30 18 C 4.9647 -0.1223 0.0 0
M  V30 19 C 2.6097 -0.7533 0.0 0 CFG=2
M  V30 20 C 1.2527 0.4801 0.0 0
M  V30 21 C 4.0164 -1.2933 0.0 0
M  V30 22 O 1.3194 -0.1344 0.0 0
M  V30 23 C 1.3461 -1.574 0.0 0
M  V30 24 C 0.0 -0.7533 0.0 0
M  V30 25 C 0.238 -2.6485 0.0 0
M  V30 26 O -0.1074 -2.1492 0.0 0
M  V30 27 C -1.3048 0.0 0.0 0
M  V30 28 C -1.3048 -3.0135 0.0 0
M  V30 29 O -1.3048 1.5067 0.0 0
M  V30 30 C -2.6097 -0.7533 0.0 0
M  V30 31 C -1.3048 -4.5202 0.0 0
M  V30 32 C -2.6097 -2.2601 0.0 0
M  V30 33 O -3.9146 0.0 0.0 0
M  V30 34 O 0.0 -5.2736 0.0 0
M  V30 35 O -2.6097 -5.2736 0.0 0
M  V30 36 O -3.9146 -3.0135 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 11 7
M  V30 11 1 8 12
M  V30 12 1 13 11
M  V30 13 1 11 14 CFG=3
M  V30 14 1 15 13
M  V30 15 1 14 16
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 3 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 7 10
M  V30 37 1 13 12 CFG=1
M  V30 38 1 16 17
M  V30 39 1 19 21
M  V30 40 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQPAD@BJic`XT\PLPSDrJJJZIFYJZIPiSJJYQLRZF^AIEW_PPTUUUUUuUTtUUBbLcdBRR@@ !B_f`ddanRILu~ZGyhF|tddanRFyH[daoM_f`[danR_fbG^X]zdV`}UFH@FyH}UAnRyyDj~CuTZDz}eF]QJo`j~AV{OUR}U@

>  <Molecule Name>
BTM00657

>  <Molecule Name 2>
BTM00657

>  <InChI>
InChI=1S/C26H30Br2O8/c1-3-26(36-24-21(32)19(30)20(31)22(35-24)23(33)34)9-7-15-12-4-5-13-14(10-16(27)18(29)17(13)28)11(12)6-8-25(15,26)2/h1,10-12,15,19-22,24,29-32H,4-9H2,2H3,(H,33,34)/t11-,12+,15-,19?,20?,21?,22?,24?,25-,26-/m0/s1

>  <InChiKey>
XKHLBXJLQOYFTM-YINTWAGZSA-N

>  <SMILES>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)O)Br)[C@H]3CC[C@@]21C)OC5OC(C(C(C5O)O)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30Br2O8

>  <Major_Isotope_Mass>
628.030742

>  <ALogP>
2.1675

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00657

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_SMILE>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)O)Br)[C@H]3CC[C@@]21C)O

>  <Precursor_InChI>
InChI=1S/C20H22Br2O2/c1-3-20(24)9-7-15-12-4-5-13-14(10-16(21)18(23)17(13)22)11(12)6-8-19(15,20)2/h1,10-12,15,23-24H,4-9H2,2H3/t11-,12+,15-,19-,20-/m0/s1

>  <Precursor_InChIKey>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_Major_Isotope_Mass>
451.9986

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 S 1.299 1.4999 0.0 0
M  V30 10 Br 1.299 -2.9999 0.0 0
M  V30 11 C 3.8971 -3.0 0.0 0
M  V30 12 C 6.4951 -2.9999 0.0 0 CFG=2
M  V30 13 C 7.7942 -0.7499 0.0 0
M  V30 14 O -0.2009 1.4999 0.0 0
M  V30 15 O 2.799 1.5 0.0 0
M  V30 16 O 1.299 2.9999 0.0 0
M  V30 17 C 7.7942 -2.2499 0.0 0 CFG=1
M  V30 18 C 6.4951 -4.5 0.0 0
M  V30 19 C 9.0932 -2.9999 0.0 0 CFG=1
M  V30 20 C 7.7942 -5.2499 0.0 0
M  V30 21 C 9.0932 -4.4999 0.0 0 CFG=2
M  V30 22 C 10.5198 -2.5364 0.0 0
M  V30 23 C 10.5198 -4.9635 0.0 0 CFG=2
M  V30 24 C 9.25 -5.9917 0.0 0
M  V30 25 C 11.4015 -3.7499 0.0 0
M  V30 26 O 12.0013 -5.1981 0.0 0
M  V30 27 C 10.9833 -6.3901 0.0 0
M  V30 28 C 11.4469 -7.8166 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 12 7
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 17 12
M  V30 17 1 12 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 18 20
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 22 25
M  V30 25 1 23 26 CFG=3
M  V30 26 1 23 27
M  V30 27 3 27 28
M  V30 28 1 7 11
M  V30 29 1 17 13 CFG=1
M  V30 30 1 20 21
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 12 17 19 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAS@BV]zXLPPQKDrJJJIQIRFMJZIRlTXNRmGAATTmUUUVUTt`qLJfh@ !B_`BH@m\BbGu~@Gx@u{vH@hc|upKW@m\B|wbt^Ha}u{u~@M\Bu?q~@F~e[~kQ`ANXPS?W@m_|

>  <Molecule Name>
BTM00658

>  <Molecule Name 2>
BTM00658

>  <InChI>
InChI=1S/C20H22Br2O5S/c1-3-20(23)9-7-15-12-4-5-13-14(11(12)6-8-19(15,20)2)10-16(21)18(17(13)22)27-28(24,25)26/h1,10-12,15,23H,4-9H2,2H3,(H,24,25,26)/t11-,12+,15-,19-,20-/m0/s1

>  <InChiKey>
PYAQZVHAJDNQLH-QEIBRJLASA-N

>  <SMILES>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)OS(O)(=O)=O)Br)[C@H]3CC[C@@]21C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Br2O5S

>  <Major_Isotope_Mass>
531.955469

>  <ALogP>
3.4194

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00658

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_SMILE>
C#C[C@@]1(CC[C@H]2[C@@H]3CCC=4C(=CC(=C(C4Br)O)Br)[C@H]3CC[C@@]21C)O

>  <Precursor_InChI>
InChI=1S/C20H22Br2O2/c1-3-20(24)9-7-15-12-4-5-13-14(10-16(21)18(23)17(13)22)11(12)6-8-19(15,20)2/h1,10-12,15,23-24H,4-9H2,2H3/t11-,12+,15-,19-,20-/m0/s1

>  <Precursor_InChIKey>
TVZPJONPQWRVQV-QEIBRJLASA-N

>  <Precursor_Major_Isotope_Mass>
451.9986

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.7496 1.1831 0.0 0
M  V30 2 C 5.1261 0.4013 0.0 0
M  V30 3 C 4.1373 0.5503 0.0 0
M  V30 4 C 5.4915 -0.5295 0.0 0
M  V30 5 C 3.5138 -0.2314 0.0 0
M  V30 6 C 4.868 -1.3113 0.0 0
M  V30 7 C 2.5582 0.0633 0.0 0
M  V30 8 C 3.8792 -1.1623 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0 CHG=1
M  V30 10 C 2.4092 1.0521 0.0 0
M  V30 11 N 3.3792 -2.0283 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.6573 -1.4972 0.0 0
M  V30 14 C 3.191 1.6756 0.0 0
M  V30 15 C 1.4783 1.4174 0.0 0
M  V30 16 C 2.3903 -2.1773 0.0 0
M  V30 17 C 3.9425 -2.8545 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 3.042 2.6644 0.0 0
M  V30 20 C 1.3293 2.4063 0.0 0
M  V30 21 O 2.0956 -3.1329 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C 2.1111 3.0298 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 8
M  V30 34 1 13 16
M  V30 35 1 20 24
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRTAHHAEMBjikgo`PH`R\bbRfbTTTVRtQTtrbhxL|rzVN`BFjBhFbjihb@@@ !BRKvH?G{_bKvHoS`L_m|`vUd`NCLLNNKwQIQofbBFVQ}@bUd`VR@LA?SXBd}ofdBILp\@bPpxBd?rSsVPPHe@BP

>  <Molecule Name>
BTM00659

>  <Molecule Name 2>
BTM00659

>  <InChI>
InChI=1S/C22H21ClN2O8/c1-24-14-8-7-12(23)9-13(14)16(11-5-3-2-4-6-11)25(10-15(24)26)33-22-19(29)17(27)18(28)20(32-22)21(30)31/h2-9,17-20,22,27-29H,10H2,1H3/p+1

>  <InChiKey>
GRPFEOFBILVWHA-UHFFFAOYSA-O

>  <SMILES>
ClC1=CC2=C(N(C(=O)C[N+](OC3OC(C(O)C(O)C3O)C(O)=O)=C2C4=CC=CC=C4)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22ClN2O8

>  <Major_Isotope_Mass>
477.106468

>  <ALogP>
-0.2576

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00659

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPRDNGOSKVGXHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC2=C(N(C(=O)C[N+]([O-])=C2C3=CC=CC=C3)C)C=C1

>  <Precursor_InChI>
InChI=1S/C16H13ClN2O2/c1-18-14-8-7-12(17)9-13(14)16(19(21)10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

>  <Precursor_InChIKey>
FPRDNGOSKVGXHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.0665

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 2.598 3.75 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 3.8971 6.0 0.0 0
M  V30 13 C 2.598 6.75 0.0 0
M  V30 14 O 2.598 8.25 0.0 0
M  V30 15 C 1.299 6.0 0.0 0
M  V30 16 C 1.299 9.0 0.0 0
M  V30 17 O 1.299 4.5 0.0 0
M  V30 18 C 0.0 6.75 0.0 0
M  V30 19 C 1.299 10.5 0.0 0
M  V30 20 C 0.0 8.25 0.0 0
M  V30 21 O -1.299 6.0 0.0 0
M  V30 22 O 2.598 11.25 0.0 0
M  V30 23 O 0.0 11.25 0.0 0
M  V30 24 O -1.299 9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 10 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HuXIZmzdrrokKMlrUGKTDAUUUMD@@ !Boe~W_T`}UpJ~Wzc|ewthOW@}\OsHoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00660

>  <Molecule Name 2>
BTM00660

>  <InChI>
InChI=1S/C15H18O9/c1-2-22-14(21)7-3-5-8(6-4-7)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-6,9-12,15-18H,2H2,1H3,(H,19,20)

>  <InChiKey>
LZYNMJNOTCVYBQ-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.1245

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00660

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OCC

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

>  <Precursor_InChIKey>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 O 3.8971 1.5 0.0 0
M  V30 14 O 2.598 -0.75 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpPu`AFRRGQIYSJRej@BZ`@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@bc]

>  <Molecule Name>
BTM00661

>  <Molecule Name 2>
BTM00661

>  <InChI>
InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

>  <InChiKey>
LJXYMXIWXRFOHR-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OS(O)(=O)=O)(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
1.2849

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00661

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(=O)OCC

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

>  <Precursor_InChIKey>
NUVBSKCKDOMJSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@I@BTxiw`qAbHbDf{YYmgUjfjjjZ`@@ !Bu{u~O}_|u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM00662

>  <Molecule Name 2>
BTM00662

>  <InChI>
InChI=1S/C8H10BrClO8/c9-5(10)7(16)18-8-3(13)1(11)2(12)4(17-8)6(14)15/h1-5,8,11-13H,(H,14,15)

>  <InChiKey>
NYDVUGMUZGYRCX-UHFFFAOYSA-N

>  <SMILES>
O=C(C(Cl)Br)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10BrClO8

>  <Major_Isotope_Mass>
347.924757

>  <ALogP>
-0.6255

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00662

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C(Cl)Br)O

>  <Precursor_InChI>
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.8926

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 Cl 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defLPJHYCDRHR[mZijZHh@ !B_`BH@m\B_`CW_]_|uwu~O}_|

>  <Molecule Name>
BTM00663

>  <Molecule Name 2>
BTM00663

>  <InChI>
InChI=1S/C4H5BrClNO3/c5-3(6)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)

>  <InChiKey>
PAXATFLSIXCEAT-UHFFFAOYSA-N

>  <SMILES>
O=C(C(Cl)Br)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5BrClNO3

>  <Major_Isotope_Mass>
228.914133

>  <ALogP>
0.3401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00663

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C(Cl)Br)O

>  <Precursor_InChI>
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)

>  <Precursor_InChIKey>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.8926

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 2.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 Cl 5.1961 -0.5 0.0 0
M  V30 12 O 2.598 3.0 0.0 0
M  V30 13 C 0.866 2.9999 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 2.598 3.9999 0.0 0
M  V30 17 O 0.0 2.4999 0.0 0
M  V30 18 C 0.866 3.9999 0.0 0
M  V30 19 C 0.866 -2.0 0.0 0
M  V30 20 C 3.4641 4.5 0.0 0
M  V30 21 C 1.732 4.4999 0.0 0
M  V30 22 O 0.0 4.4999 0.0 0
M  V30 23 C 0.866 -3.0 0.0 0
M  V30 24 C 0.0 -1.5 0.0 0
M  V30 25 O 4.3301 4.0 0.0 0
M  V30 26 O 3.4641 5.5 0.0 0
M  V30 27 O 1.732 5.4999 0.0 0
M  V30 28 C 0.0 -3.5 0.0 0
M  V30 29 C -0.866 -2.0 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 28 30
M  V30 30 1 7 10
M  V30 31 1 18 21
M  V30 32 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PID@BMKG@jaie`HaRHrJJIJIQPjYSJJKJlRQEGWPPTUMUU@t@P@@@ !BrKu~wt`BUswHo\b}e?q~Wt`BR@I~@I\}UswHoY_|?e?W_D`BodBWOU\}_hCHoT`Be?rW?D`BR@KHoP

>  <Molecule Name>
BTM00664

>  <Molecule Name 2>
BTM00664

>  <InChI>
InChI=1S/C19H16Cl2O9/c20-8-6-10(18(27)28-9-4-2-1-3-5-9)15(11(21)7-8)29-19-14(24)12(22)13(23)16(30-19)17(25)26/h1-7,12-14,16,19,22-24H,(H,25,26)

>  <InChiKey>
AKUPPFYEGWHSMP-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(Cl)C1)C(OC3=CC=CC=C3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16Cl2O9

>  <Major_Isotope_Mass>
458.017137

>  <ALogP>
3.0401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00664

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLIHAXTUDAJMFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(C=C(Cl)C1)C(OC2=CC=CC=C2)=O

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O3/c14-8-6-10(12(16)11(15)7-8)13(17)18-9-4-2-1-3-5-9/h1-7,16H

>  <Precursor_InChIKey>
PLIHAXTUDAJMFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.985

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 C 8.6602 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgpr@ANGXK^kv@HrQQJZIIQZXiJJVZ}UPTDpuTuL@@@ !BOwxBbKwWoX`@_c}~?M\Bb@KWo]^}upA~@Gz}u?sW@m\Bb@KW@Gz}upJHOw{|u{vH@GxBupJH

>  <Molecule Name>
BTM00665

>  <Molecule Name 2>
BTM00665

>  <InChI>
InChI=1S/C18H25N3O6S/c1-11(12-5-3-2-4-6-12)28-10-14(17(25)20-9-16(23)24)21-15(22)8-7-13(19)18(26)27/h2-6,11,13-14H,7-10,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
CYUTUBNSKZFPKU-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N3O6S

>  <Major_Isotope_Mass>
411.146407

>  <ALogP>
-0.991

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00665

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GTLWADFFABIGAE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(Cl)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3

>  <Precursor_InChIKey>
GTLWADFFABIGAE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0392

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 O -2.598 -1.9999 0.0 0
M  V30 11 C -2.598 -2.9999 0.0 0
M  V30 12 O -3.4641 -3.4999 0.0 0
M  V30 13 C -1.732 -3.4999 0.0 0
M  V30 14 C -3.4641 -4.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -4.3301 -4.9999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -0.866 -4.9999 0.0 0
M  V30 20 O -5.1961 -4.4999 0.0 0
M  V30 21 O -4.3301 -5.9999 0.0 0
M  V30 22 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}aHBH@QKSdyKVDhyInUuefv^B}Eh@Jjjih`@@ !B_c~HoS\}uwq~Os\}Msu~Os\}_c|H_]\}_c?W@gy?bKwWO]^}bGq~Owx?

>  <Molecule Name>
BTM00666

>  <Molecule Name 2>
BTM00666

>  <InChI>
InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
QSUILVWOWLUOEU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C([N+](=O)[O-])C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
p-Nitrophenyl-beta-D-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13NO9

>  <Major_Isotope_Mass>
315.059031

>  <ALogP>
0.479

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00666

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C([N+](=O)[O-])C=C1

>  <Precursor_InChI>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

>  <Precursor_InChIKey>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
139.0269

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0 CHG=1
M  V30 13 O -5.1961 -2.2499 0.0 0
M  V30 14 O -3.8971 -4.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^FaMaLH{@Hv[{IIChdliJkT@Dp@@ !B|wbt^M^}bGwW?M]}_`CW?M_|_`CW?M^}_`@

>  <Molecule Name>
BTM00667

>  <Molecule Name 2>
BTM00667

>  <InChI>
InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

>  <InChiKey>
JBGHTSSFSSUKLR-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C([N+](=O)[O-])C=C1)S(O)(=O)=O

>  <Synomyms>
4-Nitrophenyl sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H5NO6S

>  <Major_Isotope_Mass>
218.983758

>  <ALogP>
1.8884

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00667

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C([N+](=O)[O-])C=C1

>  <Precursor_InChI>
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

>  <Precursor_InChIKey>
BTJIUGUIPKRLHP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
139.0269

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 N 2.598 1.0 0.0 0 CHG=1
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 I 0.866 4.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaIBADuYpRu[tEXjlEKnrJJIJIQPjFYQLeGLDEESUUMD@@ !BrKu~wt`BUswHo\b}epI~Wt`BR@I~@I\}UswHoY_|?e?W_Ky@esuWOT`Be?rW?@

>  <Molecule Name>
BTM00668

>  <Molecule Name 2>
BTM00668

>  <InChI>
InChI=1S/C12H11I2NO9/c13-3-1-4(14)9(5(2-3)15(21)22)23-12-8(18)6(16)7(17)10(24-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
IZFDFFMYXFXBNS-UHFFFAOYSA-N

>  <SMILES>
IC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C([N+]([O-])=O)C=C(I)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11I2NO9

>  <Major_Isotope_Mass>
566.852327

>  <ALogP>
1.8902

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00668

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C([N+]([O-])=O)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

>  <Precursor_InChIKey>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 N 12.9903 6.75 0.0 0 CHG=1
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 O 12.9903 3.7499 0.0 0
M  V30 12 O 14.2894 5.9999 0.0 0
M  V30 13 O 12.9903 8.25 0.0 0 CHG=-1
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foIIBANSmVcQsM]w`kFA@iMvQQIQIJJqJJ[IJJVTy@DUMULuTuL@@@ !B_`BH?M_|_`A~@Hc|u?sW?Hb}_`A~@M^}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00669

>  <Molecule Name 2>
BTM00669

>  <InChI>
InChI=1S/C16H19IN4O9S/c17-7-3-10(21(29)30)14(25)11(4-7)31-6-9(15(26)19-5-13(23)24)20-12(22)2-1-8(18)16(27)28/h3-4,8-9,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
BQJNCJOMPRGUNT-UHFFFAOYSA-N

>  <SMILES>
C=1(C(O)=C([N+]([O-])=O)C=C(I)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19IN4O9S

>  <Major_Isotope_Mass>
569.991747

>  <ALogP>
0.1696

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00669

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C([N+]([O-])=O)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

>  <Precursor_InChIKey>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 I 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 N 5.1961 2.4999 0.0 0 CHG=1
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 4.3301 3.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0 CHG=-1
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRILDEOLcmKGDbemgo`Jr`HxkEI\{HheEDleMBhildhiXpIMUUTuSMUMSH@@ !Bu{wW?Gx?u{vHo]^}u?q~Ox`B_c?WoXb}u{vHoXc|_c~Ho]^}bKu~Oxc|_c~HoXb}bOrH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM00670

>  <Molecule Name 2>
BTM00670

>  <InChI>
InChI=1S/C16H20I2N4O9S/c17-6-3-7(18)14(12(13(6)26)22(30)31)32-5-9(15(27)20-4-11(24)25)21-10(23)2-1-8(19)16(28)29/h3,6,8-9,14,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
USYMNSFFUYLVIR-UHFFFAOYSA-N

>  <SMILES>
IC1C(O)=C([N+]([O-])=O)C(C(I)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20I2N4O9S

>  <Major_Isotope_Mass>
697.904045

>  <ALogP>
-0.4785

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00670

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C([N+]([O-])=O)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

>  <Precursor_InChIKey>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 N 6.9282 5.5 0.0 0 CHG=1
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 I 5.1961 2.5 0.0 0
M  V30 13 O 7.7942 5.9999 0.0 0
M  V30 14 O 6.0621 6.0 0.0 0 CHG=-1
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRILDAOLcbCKDbemgo`Jq`HtkAIl{HhhihdikDhildhiYqIMUUSUSMUMSH@@ !B_c?W_Xb}upI~Ox`B_c?WoXb}bKvHo]\B_c~H@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM00671

>  <Molecule Name 2>
BTM00671

>  <InChI>
InChI=1S/C16H20I2N4O9S/c17-6-3-9(22(30)31)13(26)12(18)14(6)32-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-9,14,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
NBLSWZWUNZKTRC-UHFFFAOYSA-N

>  <SMILES>
IC1=C(O)C([N+]([O-])=O)C=C(I)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20I2N4O9S

>  <Major_Isotope_Mass>
697.904045

>  <ALogP>
-1.2814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00671

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC=1C(O)=C([N+]([O-])=O)C=C(I)C1

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

>  <Precursor_InChIKey>
RDZLPOIBPKABGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6455 -0.0932 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.3147 -0.8364 0.0 0
M  V30 4 N 1.8365 -1.4945 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 2.8147 -1.7024 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 4 6
M  V30 19 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyPr@LDxiw`q@DISOrs[NJZmSMUUSU@@@ !BY|qhsFk@GvUeHGlTq`@_YWlTfS}{ELX@GvT_YRAjnqQ{E@

>  <Molecule Name>
BTM00672

>  <Molecule Name 2>
BTM00672

>  <InChI>
InChI=1S/C9H12N2O6S/c12-3-4(13)6(8(15)16)17-7(5(3)14)11-9-10-1-2-18-9/h1-7,12-14H,(H,10,11)(H,15,16)

>  <InChiKey>
MXBDLEICPUSMSC-UHFFFAOYSA-N

>  <SMILES>
S1C(NC2OC(C(O)C(O)C2O)C(O)=O)=NC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O6S

>  <Major_Isotope_Mass>
276.041607

>  <ALogP>
-1.4173

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00672

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAIPHJJURHTUIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C(N)=NC=C1

>  <Precursor_InChI>
InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)

>  <Precursor_InChIKey>
RAIPHJJURHTUIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0095

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.6401 0.2697 0.0 0
M  V30 2 C 4.5549 -0.5283 0.0 0 CFG=2
M  V30 3 C 5.5208 -0.2695 0.0 0 CFG=2
M  V30 4 C 3.8478 0.1787 0.0 0 CFG=1
M  V30 5 C 4.296 -1.4942 0.0 0 CFG=2
M  V30 6 C 6.2279 -0.9766 0.0 0
M  V30 7 C 5.7796 0.6963 0.0 0
M  V30 8 C 4.6526 0.6287 0.0 0
M  V30 9 O 4.1066 1.1446 0.0 0
M  V30 10 C 2.9312 -0.094 0.0 0
M  V30 11 C 3.3301 -1.7531 0.0 0 CFG=1
M  V30 12 C 5.0031 -2.2014 0.0 0
M  V30 13 C 7.1938 -0.7178 0.0 0
M  V30 14 C 5.9691 -1.9425 0.0 0
M  V30 15 C 6.7455 0.9551 0.0 0
M  V30 16 C 2.623 -1.046 0.0 0 CFG=1
M  V30 17 C 2.8761 -2.6441 0.0 0
M  V30 18 C 7.4526 0.248 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0 CFG=1
M  V30 20 C 1.8956 -0.2779 0.0 0
M  V30 21 C 1.8884 -2.4876 0.0 0 CFG=2
M  V30 22 O 8.4186 0.5069 0.0 0
M  V30 23 O 0.841 -1.046 0.0 0
M  V30 24 C 1.649 -0.5785 0.0 0
M  V30 25 C 1.1813 -3.1947 0.0 0
M  V30 26 C 0.0023 -1.5906 0.0 0
M  V30 27 O 2.4993 0.0278 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.0547 -2.5892 0.0 0
M  V30 30 C -0.8886 -1.1366 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 C -0.7839 -3.1339 0.0 0
M  V30 33 O -0.9409 -0.138 0.0 0
M  V30 34 C -1.7273 -1.6812 0.0 0
M  V30 35 C -0.7316 -4.1325 0.0 0
M  V30 36 C -1.6749 -2.6799 0.0 0
M  V30 37 O -2.6183 -1.2273 0.0 0
M  V30 38 O 0.1593 -4.5865 0.0 0
M  V30 39 O -1.5702 -4.6771 0.0 0
M  V30 40 O -2.5136 -3.2245 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8 CFG=3
M  V30 8 1 4 9 CFG=3
M  V30 9 1 4 10
M  V30 10 1 11 5
M  V30 11 1 5 12 CFG=1
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 16 10
M  V30 16 1 11 17 CFG=3
M  V30 17 1 13 18
M  V30 18 1 19 16
M  V30 19 1 16 20 CFG=3
M  V30 20 1 21 17
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 21 25 CFG=1
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 11 16
M  V30 41 1 12 14
M  V30 42 1 15 18
M  V30 43 1 19 21
M  V30 44 1 34 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPMH@AJfecg`RZV^PICHiEHhhhblXdiliidiieDiyiXyDdUCcUUUSMUSUMUUTuUPdBPVDHRd|bTJP@ !B`V`dCWxXVpu~EvPr?f`ddenRZsI~EvSMF|wDCVoMa?gDdh^zT^a]MBSMX`B[tf_~|?C~ZNlmyyDj~IoRoUShSgvTiuDj~BkxE[l}UKwT

>  <Molecule Name>
BTM00673

>  <Molecule Name 2>
BTM00673

>  <InChI>
InChI=1S/C28H37FO11/c1-12-8-16-15-5-4-13-9-14(31)6-7-25(13,2)27(15,29)17(32)10-26(16,3)28(12,18(33)11-30)40-24-21(36)19(34)20(35)22(39-24)23(37)38/h6-7,9,12,15-17,19-22,24,30,32,34-36H,4-5,8,10-11H2,1-3H3,(H,37,38)/t12-,15+,16+,17+,19?,20?,21?,22?,24?,25+,26+,27+,28+/m1/s1

>  <InChiKey>
RYZXLDPVLWLGQV-MTSQAGLPSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@]([C@H](C1)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)C[C@H]([C@@]2(C(=O)CO)OC5OC(C(C(C5O)O)O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H37FO11

>  <Major_Isotope_Mass>
568.23199

>  <ALogP>
-2.5887

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00673

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UREBDLICKHMUKA-CXSFZGCWSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@]([C@H](C1)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)C[C@H]([C@@]2(C(=O)CO)O)C)C

>  <Precursor_InChI>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

>  <Precursor_InChIKey>
UREBDLICKHMUKA-CXSFZGCWSA-N

>  <Precursor_Major_Isotope_Mass>
392.1999

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 O 0.866 2.9999 0.0 0
M  V30 11 C -0.866 3.0 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 0.866 3.9999 0.0 0
M  V30 17 C -1.732 2.5 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 12 17
M  V30 24 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HyJvRu[dTRbbbRbVfLV`nRuATETUMD@@ !B_hAW?H`BusuHoWx@?k}W@g{_b@JH@m^}_h@w_Tb}_`A~wu\BupJHo]^}u{t

>  <Molecule Name>
BTM00674

>  <Molecule Name 2>
BTM00674

>  <InChI>
InChI=1S/C14H16O9/c1-21-7-5-3-2-4-6(7)13(20)23-14-10(17)8(15)9(16)11(22-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

>  <InChiKey>
GFTPTCOHWHIWIW-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=CC=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.2475

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00674

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILUJQPXNXACGAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=CC=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

>  <Precursor_InChIKey>
ILUJQPXNXACGAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 3.4641 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@D@]MIeeeeUvhJAh@@ !B_c~Ho]^}b@KW@gx?bKu~@M]}uwu~Ox`BupI~Op

>  <Molecule Name>
BTM00675

>  <Molecule Name 2>
BTM00675

>  <InChI>
InChI=1S/C10H11NO4/c1-15-8-5-3-2-4-7(8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

>  <InChiKey>
BBPLIEPYXSKRMQ-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=CC=C1C(=O)NCC(O)=O

>  <Synomyms>
(2-Methoxy-benzoylamino)-acetic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
0.7181

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00675

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILUJQPXNXACGAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=CC=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)

>  <Precursor_InChIKey>
ILUJQPXNXACGAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 N 0.866 2.9999 0.0 0
M  V30 11 C -0.866 3.0 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 16
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`H@I@Qrr\ejdrsLk__NoNbuATEQTtP@@ !BbOq~@Ha}u?sH@gy_mwu~`Ox@BCwHo]_|bOrw?HD?uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00676

>  <Molecule Name 2>
BTM00676

>  <InChI>
InChI=1S/C13H15NO8/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,14H2,(H,18,19)

>  <InChiKey>
CDQXGNARPNZQNG-UHFFFAOYSA-N

>  <SMILES>
NC1=C(C=CC=C1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
1-O-(2-Aminobenzoyl)hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.9777

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00676

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -1.732 2.5 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -2.598 3.0 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -3.4641 1.5 0.0 0
M  V30 17 C -2.598 4.0 0.0 0
M  V30 18 C -3.4641 2.5 0.0 0
M  V30 19 O -4.3301 1.0 0.0 0
M  V30 20 O -1.732 4.5 0.0 0
M  V30 21 O -3.4641 4.5 0.0 0
M  V30 22 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`H@F@Qir\ejdwLkvs[He^btDDUUTtP@@ !B?c?WoTa}RHK~Wwx@BCwH_Xc|`S~H_Wx@b@KW?Hc|bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM00677

>  <Molecule Name 2>
BTM00677

>  <InChI>
InChI=1S/C13H15NO8/c15-7-8(16)10(13(20)21)22-11(9(7)17)14-6-4-2-1-3-5(6)12(18)19/h1-4,7-11,14-17H,(H,18,19)(H,20,21)

>  <InChiKey>
VQMLRJQNRLPFNS-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1)C(=O)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.6734

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00677

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 N 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]L@DDMMIeeem[Z`hF@@@ !B?`AH_C^BBCvWoPE@RGs^O{]BUpK~@@`}o`@

>  <Molecule Name>
BTM00678

>  <Molecule Name 2>
BTM00678

>  <InChI>
InChI=1S/C9H10N2O3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

>  <InChiKey>
DEFPNMKDESPGBA-UHFFFAOYSA-N

>  <SMILES>
NC1=C(C=CC=C1)C(=O)NCC(O)=O

>  <Synomyms>
2-Aminohippuric acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O3

>  <Major_Isotope_Mass>
194.069142

>  <ALogP>
-0.0121

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00678

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
RWZYAGGXGHYGMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 0.866 3.9999 0.0 0
M  V30 2 C 0.866 2.9999 0.0 0
M  V30 3 C 1.732 2.4999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 Cl 2.598 0.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@IZ\gIZ`kFQ@haIeY}efvZ\}F@Hjjjih`@@ !B_`BH?M_|_`A~@Hc|u?sW?Gx@u?rwoWz@u?rH?K_|u{u~`Gx@_c?W@m_|

>  <Molecule Name>
BTM00679

>  <Molecule Name 2>
BTM00679

>  <InChI>
InChI=1S/C12H11Cl2IO7/c13-4-1-3(15)2-5(14)9(4)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
RBCVDTXTLOSZPX-UHFFFAOYSA-N

>  <SMILES>
IC1=CC(Cl)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl2IO7

>  <Major_Isotope_Mass>
463.892656

>  <ALogP>
2.177

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00679

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIGWECICLKWOIR-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=CC(Cl)=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl2IO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
AIGWECICLKWOIR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.8605

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 S 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 2.9999 0.0 0
M  V30 8 Cl 6.9282 5.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQWhJQsO\EYPHyDJbLbbTTRrLRbfrRbecASUUUULuTuL`@@ !BOwz}uwvHOwxBbC}~o]]}b@A~oX`?_`JH@Gz}b@JHOwxBbKvH@Gz}bOrH@h`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM00680

>  <Molecule Name 2>
BTM00680

>  <InChI>
InChI=1S/C16H20Cl2IN3O7S/c17-6-3-7(19)14(12(18)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
XLBUACVXFTYEFN-UHFFFAOYSA-N

>  <SMILES>
IC=1C(C(Cl)=C(O)C(Cl)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl2IN3O7S

>  <Major_Isotope_Mass>
594.944374

>  <ALogP>
-0.9989

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00680

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIGWECICLKWOIR-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1=CC(Cl)=C(O)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl2IO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
AIGWECICLKWOIR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.8605

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 7.7942 2.2499 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 7.7942 3.7499 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 O 6.4951 6.0 0.0 0
M  V30 15 C 5.1961 6.75 0.0 0
M  V30 16 O 5.1961 8.25 0.0 0
M  V30 17 C 3.8971 6.0 0.0 0
M  V30 18 C 3.8971 9.0 0.0 0
M  V30 19 O 3.8971 4.5 0.0 0
M  V30 20 C 2.598 6.75 0.0 0
M  V30 21 C 3.8971 10.5 0.0 0
M  V30 22 C 2.598 8.25 0.0 0
M  V30 23 O 1.299 6.0 0.0 0
M  V30 24 O 5.1961 11.25 0.0 0
M  V30 25 O 2.598 11.25 0.0 0
M  V30 26 O 1.299 9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HmyK^cfdrrj{llvsKVZmPPQUUUSQ@@@ !B?`BHoC\BBCw~@I^}bKqW?@|BBCtOoXb|uwpwO_y?upHwoWx@mwu~O}_|MpHHoS^}u{t

>  <Molecule Name>
BTM00681

>  <Molecule Name 2>
BTM00681

>  <InChI>
InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-4-6-10(7-5-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)

>  <InChiKey>
GZCNKLAIZRKKTB-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.9903

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00681

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFOHBWFCKVYLES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=C(C=C1)O)OCCCC

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

>  <Precursor_InChIKey>
QFOHBWFCKVYLES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -3.0 0.0 0
M  V30 2 O 6.7942 -2.9999 0.0 0
M  V30 3 O 8.7942 -3.0 0.0 0
M  V30 4 O 7.7942 -2.0 0.0 0
M  V30 5 O 7.7942 -4.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@r@HHpPu`AFRRGQIYSIJRej@BZj@@@ !B]Gosny]|RHIWwPE?UpJWWS\CUpIWO[y_UxIWOU^BUsuW``

>  <Molecule Name>
BTM00682

>  <Molecule Name 2>
BTM00682

>  <InChI>
InChI=1S/C11H14O6S/c1-2-3-8-16-11(12)9-4-6-10(7-5-9)17-18(13,14)15/h4-7H,2-3,8H2,1H3,(H,13,14,15)

>  <InChiKey>
RTDRRMSJUPQKMS-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=C(C=C1)OS(O)(=O)=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O6S

>  <Major_Isotope_Mass>
274.051109

>  <ALogP>
0.4191

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00682

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFOHBWFCKVYLES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=C(C=C1)O)OCCCC

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

>  <Precursor_InChIKey>
QFOHBWFCKVYLES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 N 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly`H@H`PSdmV]dTtRbfRtJPeMUUUSUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|

>  <Molecule Name>
BTM00683

>  <Molecule Name 2>
BTM00683

>  <InChI>
InChI=1S/C10H17NO8/c1-11-3-2-4(12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10-11,13-15H,2-3H2,1H3,(H,16,17)

>  <InChiKey>
JJFKAEBJMUJRLP-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCNC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H17NO8

>  <Major_Isotope_Mass>
279.095417

>  <ALogP>
-2.3137

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00683

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCNC

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmUL@BdDYIm[Ujfj@@ !B_`CW@h`BbGvH@gx@bGvH@ha}b@H

>  <Molecule Name>
BTM00684

>  <Molecule Name 2>
BTM00684

>  <InChI>
InChI=1S/C6H12N2O3/c1-7-3-2-5(9)8-4-6(10)11/h7H,2-4H2,1H3,(H,8,9)(H,10,11)

>  <InChiKey>
YHDZPIOQQZYDLR-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCNC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12N2O3

>  <Major_Isotope_Mass>
160.084792

>  <ALogP>
-1.3481

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00684

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCNC

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 4.3301 3.0 0.0 0
M  V30 13 C 6.0621 3.0 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 4.3301 3.9999 0.0 0
M  V30 17 O 6.9282 2.5 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 4.4999 0.0 0
M  V30 21 C 5.1961 4.4999 0.0 0
M  V30 22 O 6.9282 4.5 0.0 0
M  V30 23 O 2.598 3.9999 0.0 0
M  V30 24 O 3.4641 5.4999 0.0 0
M  V30 25 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAI@BZlxMV}FBHEDYEEDeDhXeLimDrTRpPTUMUUMD@@ !B?Hb}b@A~Ow{|bOrH_]^}b@A~@G{|m}}~?M_|bKwW_Xa}mpA~@m___c}~@Gz}u{wW

>  <Molecule Name>
BTM00685

>  <Molecule Name 2>
BTM00685

>  <InChI>
InChI=1S/C14H14Cl2O9/c1-23-13(22)4-2-5(15)10(6(16)3-4)24-14-9(19)7(17)8(18)11(25-14)12(20)21/h2-3,7-9,11,14,17-19H,1H3,(H,20,21)

>  <InChiKey>
HPHOUAJECPCPSS-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O9

>  <Major_Isotope_Mass>
396.001487

>  <ALogP>
1.2087

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00685

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKMOOQFHBGTLAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

>  <Precursor_InChIKey>
UKMOOQFHBGTLAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 5.1961 2.5 0.0 0
M  V30 9 Cl 3.4641 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 6.1961 2.5 0.0 0
M  V30 13 O 4.1961 2.5 0.0 0
M  V30 14 O 5.1961 3.5 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@s@BZMYw`QG@`TQdTTRTRdL[IPPTRsP@@ !BbOq~@Hb}u?rH?H`Bu{u~@Ha}bGvt^?M{u?q~Ox`BbGt

>  <Molecule Name>
BTM00686

>  <Molecule Name 2>
BTM00686

>  <InChI>
InChI=1S/C8H6Cl2O6S/c1-15-8(11)4-2-5(9)7(6(10)3-4)16-17(12,13)14/h2-3H,1H3,(H,12,13,14)

>  <InChiKey>
SQWZJKSFHJTZEY-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=CC(Cl)=C1OS(O)(=O)=O)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H6Cl2O6S

>  <Major_Isotope_Mass>
299.926214

>  <ALogP>
2.6181

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00686

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKMOOQFHBGTLAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=CC(Cl)=C1O)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3

>  <Precursor_InChIKey>
UKMOOQFHBGTLAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`qAbYEEBheELhmViZjjij@@ !Bu{wW?Gx?u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM00687

>  <Molecule Name 2>
BTM00687

>  <InChI>
InChI=1S/C9H11BrO8/c1-2(10)8(16)18-9-5(13)3(11)4(12)6(17-9)7(14)15/h3-6,9,11-13H,1H2,(H,14,15)

>  <InChiKey>
ULKLDDVGAQCOMH-UHFFFAOYSA-N

>  <SMILES>
BrC(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11BrO8

>  <Major_Isotope_Mass>
325.963729

>  <ALogP>
-0.8818

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00687

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMENQNSSJFLQOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C(O)=O)=C

>  <Precursor_InChI>
InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)

>  <Precursor_InChIKey>
HMENQNSSJFLQOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.9316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHYCDrJJEJTmS@@ !BuwwW?Gx?_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM00688

>  <Molecule Name 2>
BTM00688

>  <InChI>
InChI=1S/C5H6BrNO3/c1-3(6)5(10)7-2-4(8)9/h1-2H2,(H,7,10)(H,8,9)

>  <InChiKey>
ANDIAHPISBHLFH-UHFFFAOYSA-N

>  <SMILES>
BrC(C(=O)NCC(O)=O)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H6BrNO3

>  <Major_Isotope_Mass>
206.953105

>  <ALogP>
0.0838

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00688

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMENQNSSJFLQOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C(O)=O)=C

>  <Precursor_InChI>
InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)

>  <Precursor_InChIKey>
HMENQNSSJFLQOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.9316

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 Cl 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C 2.598 -1.9999 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 0.0 -1.5 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C 0.0 2.4999 0.0 0
M  V30 18 C -0.866 -2.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 2.598 2.9999 0.0 0
M  V30 21 C 0.866 2.9999 0.0 0
M  V30 22 O -0.866 3.0 0.0 0
M  V30 23 Cl -0.866 -3.0 0.0 0
M  V30 24 C -1.732 -1.5 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 O 3.4641 2.4999 0.0 0
M  V30 27 O 2.598 4.0 0.0 0
M  V30 28 O 0.866 4.0 0.0 0
M  V30 29 C -1.732 -0.5 0.0 0
M  V30 30 Cl -2.598 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 24 29
M  V30 29 1 29 30
M  V30 30 1 8 11
M  V30 31 1 17 21
M  V30 32 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAB@BIMOJiem`HabHZbKhcHhhheCEeEELheDWphDTL]ADTUUAU@tQ@@@ !BbGvH@gx?_`BH_]^}bGwW?H`B_c~woWz@bGwW@ha|mwq~Ox`Buwu~`Gx@u{vH_Xa}_c?W@m_|b@JH_P

>  <Molecule Name>
BTM00689

>  <Molecule Name 2>
BTM00689

>  <InChI>
InChI=1S/C18H14Cl4O8/c19-6-1-3-9(8(21)5-6)28-10-4-2-7(20)11(22)15(10)29-18-14(25)12(23)13(24)16(30-18)17(26)27/h1-5,12-14,16,18,23-25H,(H,26,27)

>  <InChiKey>
JJYIAYVUMYATDY-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(Cl)=C(Cl)C=C2)C=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Cl4O8

>  <Major_Isotope_Mass>
497.944278

>  <ALogP>
4.87

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00689

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKWHBKVTXLCASI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC2=C(O)C(Cl)=C(Cl)C=C2)C=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5,17H

>  <Precursor_InChIKey>
BKWHBKVTXLCASI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
321.9121

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 5.4999 0.0 0
M  V30 2 C 4.3301 5.9999 0.0 0
M  V30 3 C 5.1961 5.5 0.0 0
M  V30 4 C 4.3301 6.9999 0.0 0
M  V30 5 O 5.1961 4.4999 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 5.1961 7.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 6.0621 7.0 0.0 0
M  V30 10 Cl 5.1961 8.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 O 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\AB@BahRCNio`\RPHbRH|BDhcHhhddhXmLeheEMdeEKFAG@hHH``bjifjfi`@@@ !BbOq~@Hb}u?rH?Hc|uwvHoXb}upI~Owx@u{wWo]_|_c?Wo]]}u?sWoWx@u?rH?M_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM00690

>  <Molecule Name 2>
BTM00690

>  <InChI>
InChI=1S/C22H22Cl3N3O8S/c23-10-1-4-15(12(25)7-10)36-16-5-2-11(24)20(19(16)32)37-9-14(21(33)27-8-18(30)31)28-17(29)6-3-13(26)22(34)35/h1-2,4-5,7,13-14,32H,3,6,8-9,26H2,(H,27,33)(H,28,29)(H,30,31)(H,34,35)

>  <InChiKey>
IRZQNWYIHRMXDC-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC2=C(O)C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O8S

>  <Major_Isotope_Mass>
593.019319

>  <ALogP>
3.0632

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00690

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKWHBKVTXLCASI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OC2=C(O)C(Cl)=C(Cl)C=C2)C=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5,17H

>  <Precursor_InChIKey>
BKWHBKVTXLCASI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
321.9121

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@j@BTYrQ`qSdFIdTTTqbTTrbmzifjjjZ`@@ !Bu{wW?Gx?u{u~@M^}bGwW?K^}_hCW@hc|m?sW_Wz@_`A~O}_|u?p

>  <Molecule Name>
BTM00691

>  <Molecule Name 2>
BTM00691

>  <InChI>
InChI=1S/C9H11BrO10/c10-1(6(14)15)8(18)20-9-4(13)2(11)3(12)5(19-9)7(16)17/h1-5,9,11-13H,(H,14,15)(H,16,17)

>  <InChiKey>
CTKKJMOWQQKLDU-UHFFFAOYSA-N

>  <SMILES>
BrC(C(O)=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11BrO10

>  <Major_Isotope_Mass>
357.953559

>  <ALogP>
-1.5501

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00691

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
181.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 1.0 0.0 0
M  V30 9 O 7.7942 -1.9999 0.0 0
M  V30 10 O 9.5262 -2.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkpj@ENzs`iV}Ulu`BLdTRbbcTTvRTTljifjYjijX@@ !BuwvH_]_|_c~H?Gx@uwvH_]]}bGu~@Hc|b@KW@gx@bGu~@Hc|u?rH_]]}_`A~Ox`B_`BH_P

>  <Molecule Name>
BTM00692

>  <Molecule Name 2>
BTM00692

>  <InChI>
InChI=1S/C13H19N3O10S/c14-5(11(21)22)1-2-7(17)16-6(10(20)15-3-8(18)19)4-27-9(12(23)24)13(25)26/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)(H,25,26)

>  <InChiKey>
FHWRTDSGMZTTOS-UHFFFAOYSA-N

>  <SMILES>
C(C(O)=O)(C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19N3O10S

>  <Major_Isotope_Mass>
409.079115

>  <ALogP>
-3.3028

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00692

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
181.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 O 5.1961 -1.4999 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvJ`NJfWPqLbbbeReSMSQE@@ !B_c~H_]]}_c~H?Gx?u?sW_]_|_`CW_P

>  <Molecule Name>
BTM00693

>  <Molecule Name 2>
BTM00693

>  <InChI>
InChI=1S/C5H6BrNO5/c6-3(5(11)12)4(10)7-1-2(8)9/h3H,1H2,(H,7,10)(H,8,9)(H,11,12)

>  <InChiKey>
QSXYUBQLEIMAAD-UHFFFAOYSA-N

>  <SMILES>
BrC(C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H6BrNO5

>  <Major_Isotope_Mass>
238.942934

>  <ALogP>
-0.5845

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00693

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H3BrO4/c4-1(2(5)6)3(7)8/h1H,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
VBZOUUJVGADJBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
181.9214

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 N 0.866 -1.9999 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 0.0 -3.4999 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -4.4999 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 C 1.732 -4.5 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -0.866 -4.9999 0.0 0
M  V30 24 C 0.866 -4.9999 0.0 0
M  V30 25 O 2.598 -5.0 0.0 0
M  V30 26 O -1.732 -4.4999 0.0 0
M  V30 27 O -0.866 -5.9999 0.0 0
M  V30 28 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 6 7
M  V30 29 1 18 22
M  V30 30 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoar@AR]d\u{ADILk[OLjswsQdZe{@ASPTEQTtD@@ !BupI~@M^}upKW@m^}_`CW@m\Bb@KWoXb}_`A~O}_|bOrH@m]}_`CW_Wx@_c?W?M\BbKwW_]^}

>  <Molecule Name>
BTM00694

>  <Molecule Name 2>
BTM00694

>  <InChI>
InChI=1S/C19H18ClNO7/c20-10-6-7-12(11(8-10)13(22)9-4-2-1-3-5-9)21-18-16(25)14(23)15(24)17(28-18)19(26)27/h1-8,14-18,21,23-25H,(H,26,27)

>  <InChiKey>
XMFANEMQDNQQAJ-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=C(C1NC2OC(C(O)C(O)C2O)C(O)=O)C(C=3C=CC=CC3)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18ClNO7

>  <Major_Isotope_Mass>
407.07718

>  <ALogP>
1.6541

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00694

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUWXHHBROGLWNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=C(C1N)C(C=2C=CC=CC2)=O)Cl

>  <Precursor_InChI>
InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2

>  <Precursor_InChIKey>
ZUWXHHBROGLWNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
231.045

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 1.4999 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 O 1.732 2.5 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 2.598 -2.0 0.0 0
M  V30 16 C 0.866 -2.0 0.0 0
M  V30 17 C -0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.4999 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 17 19
M  V30 19 1 6 7
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle`b@AR\BHrJIJYQZJIFcHi`@ihF@@@@ !BbKu~Ox`BbKvHoXc|_c~HoXb}u{vH@m_|_c}~@Hb}u{wWoWx?

>  <Molecule Name>
BTM00695

>  <Molecule Name 2>
BTM00695

>  <InChI>
InChI=1S/C15H12ClNO2/c1-10(18)17-14-8-7-12(16)9-13(14)15(19)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)

>  <InChiKey>
NHAUKYAYIYDFST-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=C(C1NC(=O)C)C(C=2C=CC=CC2)=O)Cl

>  <Synomyms>
N-(2-Benzoyl-4-chlorophenyl)acetamide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12ClNO2

>  <Major_Isotope_Mass>
273.055656

>  <ALogP>
3.1226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00695

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUWXHHBROGLWNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=C(C1N)C(C=2C=CC=CC2)=O)Cl

>  <Precursor_InChI>
InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2

>  <Precursor_InChIKey>
ZUWXHHBROGLWNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
231.045

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 7.7942 -0.75 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 O 11.6913 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 9.0932 4.4999 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 14.2894 1.4999 0.0 0
M  V30 18 C 12.9903 3.7499 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 O 14.2894 0.0 0.0 0
M  V30 21 C 15.5884 2.2499 0.0 0
M  V30 22 C 14.2894 4.4999 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 15.5884 3.7499 0.0 0
M  V30 26 O 15.5884 -2.25 0.0 0
M  V30 27 C 16.8874 0.0 0.0 0
M  V30 28 N 16.8874 4.4999 0.0 0
M  V30 29 C 16.8874 -3.0 0.0 0
M  V30 30 O 16.8874 1.4999 0.0 0
M  V30 31 C 18.1865 -0.75 0.0 0
M  V30 32 C 18.1865 3.7499 0.0 0
M  V30 33 C 16.8874 5.9999 0.0 0
M  V30 34 C 16.8874 -4.5 0.0 0
M  V30 35 C 18.1865 -2.25 0.0 0
M  V30 36 O 19.4855 0.0 0.0 0
M  V30 37 C 18.1865 2.2499 0.0 0
M  V30 38 C 15.5884 6.7499 0.0 0
M  V30 39 O 15.5884 -5.25 0.0 0
M  V30 40 O 18.1865 -5.25 0.0 0
M  V30 41 O 19.4855 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 11 15
M  V30 42 1 22 25
M  V30 43 1 31 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei]XE@@M`DCLiklV^Q\bbTRbRbvfTRRLRTTTrRbT\jF^QZ`hIbB`hjjjjf``@@ !BbGvH@ox?bGwWoTa}bOsW?Gx?_c~H_Wx@u{vH_Xc|u?q~Oxa}_`CWo]^}b@KW?Gx?m{u~`M^}upJH?K_|_c?W?M]}_hA~@M^}u{u~O}_|u?p

>  <Molecule Name>
BTM00696

>  <Molecule Name 2>
BTM00696

>  <InChI>
InChI=1S/C30H39NO10/c1-4-7-8-11-16-39-29(38)20-13-10-9-12-19(20)23(32)21-15-14-18(31(5-2)6-3)17-22(21)40-30-26(35)24(33)25(34)27(41-30)28(36)37/h9-10,12-15,17,24-27,30,33-35H,4-8,11,16H2,1-3H3,(H,36,37)

>  <InChiKey>
MOOAMEVUHBZYHL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCC)C(=O)C=1C(C(=O)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(N(CC)CC)C=C2)=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H39NO10

>  <Major_Isotope_Mass>
573.257396

>  <ALogP>
0.7557

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00696

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FDATWRLUYRHCJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCC)C(=O)C=1C(C(=O)C2=C(O)C=C(N(CC)CC)C=C2)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3

>  <Precursor_InChIKey>
FDATWRLUYRHCJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
397.2253

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 3.9999 0.0 0
M  V30 2 O 8.7942 3.9999 0.0 0
M  V30 3 O 6.7942 3.9999 0.0 0
M  V30 4 O 7.7942 3.0 0.0 0
M  V30 5 O 7.7942 4.9999 0.0 0
M  V30 6 C 8.6602 2.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 C 9.5262 3.0 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 9.5262 1.0 0.0 0
M  V30 11 C 10.3923 2.5 0.0 0
M  V30 12 O 6.9282 1.4999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 10.3923 1.5 0.0 0
M  V30 15 N 11.2583 3.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 8.6602 -0.4999 0.0 0
M  V30 18 C 12.1243 2.5 0.0 0
M  V30 19 C 11.2583 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 6.9282 -1.4999 0.0 0
M  V30 22 C 8.6602 -1.4999 0.0 0
M  V30 23 C 12.1243 1.5 0.0 0
M  V30 24 C 10.3923 4.5 0.0 0
M  V30 25 O 6.0621 0.9999 0.0 0
M  V30 26 O 5.1961 -0.5 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 11 14
M  V30 34 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTXNH@GHDLBMAi`@cIIChheDmMEDdhgddeKJeejBAbBhJXjj@@@ !BeR}_Egx@bKvH@gx@bGwW@h`Bb@KWoWx@bGvHo]\Bb@JH@gx?u{u~`Gx@bKvHoWx?u?rH@m^}u?sWo]_|u{wW?@

>  <Molecule Name>
BTM00697

>  <Molecule Name 2>
BTM00697

>  <InChI>
InChI=1S/C24H31NO7S/c1-4-7-8-11-16-31-24(27)20-13-10-9-12-19(20)23(26)21-15-14-18(25(5-2)6-3)17-22(21)32-33(28,29)30/h9-10,12-15,17H,4-8,11,16H2,1-3H3,(H,28,29,30)

>  <InChiKey>
PUMALLIRIWFCHB-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCC)C(=O)C=1C(C(=O)C2=C(OS(O)(=O)=O)C=C(N(CC)CC)C=C2)=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H31NO7S

>  <Major_Isotope_Mass>
477.182123

>  <ALogP>
2.1651

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00697

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FDATWRLUYRHCJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCC)C(=O)C=1C(C(=O)C2=C(O)C=C(N(CC)CC)C=C2)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3

>  <Precursor_InChIKey>
FDATWRLUYRHCJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
397.2253

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 -3.0 0.0 0
M  V30 2 C 7.7942 -2.2499 0.0 0
M  V30 3 C 7.7942 -0.75 0.0 0
M  V30 4 C 6.4951 -2.9999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 N 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 O 2.598 -2.25 0.0 0
M  V30 11 N 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQr@NJd[vRuZBHRYWVvV[YhpJX@JZjjih`@@ !Bu{wW@gx?uwwW_Wx?u{wW?Gx@u{wW@gx@u{wW?Gx?u?q~@M^}u{vH?M_|u?p

>  <Molecule Name>
BTM00698

>  <Molecule Name 2>
BTM00698

>  <InChI>
InChI=1S/C13H15ClN2O7/c14-5-1-3-6(4-2-5)15-13(22)16-11-9(19)7(17)8(18)10(23-11)12(20)21/h1-4,7-11,17-19H,(H,20,21)(H2,15,16,22)

>  <InChiKey>
IAVUZFZHHHOGHQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC1=CC=C(C=C1)Cl)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClN2O7

>  <Major_Isotope_Mass>
346.056779

>  <ALogP>
-0.1079

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00698

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RECCURWJDVZHIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NC1=CC=C(C=C1)Cl)N

>  <Precursor_InChI>
InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

>  <Precursor_InChIKey>
RECCURWJDVZHIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0246

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 N -7.7942 0.0 0.0 0
M  V30 23 N -6.9282 -1.4999 0.0 0
M  V30 24 C -8.6602 -0.4999 0.0 0
M  V30 25 C -7.7942 -1.9999 0.0 0
M  V30 26 C -8.6602 -1.4999 0.0 0
M  V30 27 C -9.5262 0.0 0.0 0
M  V30 28 C -7.7942 -2.9999 0.0 0
M  V30 29 C -10.0262 0.866 0.0 0
M  V30 30 C -10.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 9 11
M  V30 31 1 18 20
M  V30 32 1 25 26
M  V30 33 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egh\N@@Djf`DBNIMKDfyYm^uoeYxQRKHZXzyjjjj@H`@jhH@@ !BUpJW__y@rOqW`gx@ewtA`L`BUxIW`oy@?dCH?E\B_dC~`D`BUpIHoT`B_e}HoTb}_e}H@gy_`G{|R@

>  <Molecule Name>
BTM00699

>  <Molecule Name 2>
BTM00699

>  <InChI>
InChI=1S/C20H23N3O7/c1-9-7-13(10-5-6-10)23-20(21-9)22-11-3-2-4-12(8-11)29-19-16(26)14(24)15(25)17(30-19)18(27)28/h2-4,7-8,10,14-17,19,24-26H,5-6H2,1H3,(H,27,28)(H,21,22,23)

>  <InChiKey>
OPJXOXMUHXOFID-UHFFFAOYSA-N

>  <SMILES>
C1(CC1)C2=NC(=NC(=C2)C)NC=3C=C(C=CC3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23N3O7

>  <Major_Isotope_Mass>
417.1536

>  <ALogP>
1.5768

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00699

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IGDCKQUNQPOPEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC1)C2=NC(=NC(=C2)C)NC=3C=C(C=CC3)O

>  <Precursor_InChI>
InChI=1S/C14H15N3O/c1-9-7-13(10-5-6-10)17-14(15-9)16-11-3-2-4-12(18)8-11/h2-4,7-8,10,18H,5-6H2,1H3,(H,15,16,17)

>  <Precursor_InChIKey>
IGDCKQUNQPOPEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1215

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 O 3.8971 1.4999 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 7.7942 -5.25 0.0 0
M  V30 16 C 3.8971 -4.5 0.0 0
M  V30 17 N 7.7942 -6.75 0.0 0
M  V30 18 O 5.1961 -5.25 0.0 0
M  V30 19 O 2.598 -5.25 0.0 0
M  V30 20 C 6.4951 -7.4999 0.0 0
M  V30 21 C 9.0932 -7.5 0.0 0
M  V30 22 C 6.4951 -9.0 0.0 0
M  V30 23 N 5.1961 -9.7499 0.0 0
M  V30 24 C 7.7942 -9.75 0.0 0
M  V30 25 C 5.1961 -11.2499 0.0 0
M  V30 26 N 7.7942 -11.25 0.0 0
M  V30 27 C 6.4951 -12.0 0.0 0
M  V30 28 C 3.8971 -11.9999 0.0 0
M  V30 29 N 6.4951 -13.5 0.0 0
M  V30 30 N 3.8971 -13.4999 0.0 0
M  V30 31 N 2.598 -11.2499 0.0 0
M  V30 32 C 5.1961 -14.2499 0.0 0
M  V30 33 N 5.1961 -15.7499 0.0 0
M  V30 34 C 6.4951 -16.5 0.0 0
M  V30 35 O 6.4951 -18.0 0.0 0
M  V30 36 C 7.7942 -15.75 0.0 0
M  V30 37 C 7.7942 -18.75 0.0 0
M  V30 38 O 7.7942 -14.25 0.0 0
M  V30 39 C 9.0932 -16.5 0.0 0
M  V30 40 C 7.7942 -20.25 0.0 0
M  V30 41 C 9.0932 -18.0 0.0 0
M  V30 42 O 10.3923 -15.75 0.0 0
M  V30 43 O 6.4951 -21.0 0.0 0
M  V30 44 O 9.0932 -21.0 0.0 0
M  V30 45 O 10.3923 -18.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 15
M  V30 46 1 26 27
M  V30 47 2 30 32
M  V30 48 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekPqM@@D@fickg`PMCHddZYU]S\bbTTRTRjTTNbRfTQRbTTrbT\fVn~YEZ`hFbfj@@BJjjihB`HP@ !Bb@JHoWx@_c?W@hc|u{vHoWx@_`CW@gx?_c~H?Hb}_`BH@gx?upJH@m^}upI~O}^}u{u~O}\Bu{wWoWx@upKWo]\B_`CWo]_|_c?W?Gx@u{wWoX`BupKW?@

>  <Molecule Name>
BTM00700

>  <Molecule Name 2>
BTM00700

>  <InChI>
InChI=1S/C26H30N8O11/c1-34(12-4-2-10(3-5-12)22(40)30-13(24(41)42)6-7-14(35)36)9-11-8-28-21-15(29-11)20(27)31-26(32-21)33-23-18(39)16(37)17(38)19(45-23)25(43)44/h2-5,8,13,16-19,23,37-39H,6-7,9H2,1H3,(H,30,40)(H,35,36)(H,41,42)(H,43,44)(H3,27,28,31,32,33)/t13-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
FWMAIQZKACPVSV-HFACIMJBSA-N

>  <SMILES>
CN(CC1=NC=2C(N)=NC(=NC2N=C1)NC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30N8O11

>  <Major_Isotope_Mass>
630.203404

>  <ALogP>
-1.7287

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00700

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

>  <Precursor_SMILE>
CN(CC1=NC=2C(N)=NC(=NC2N=C1)N)C3=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C3

>  <Precursor_InChI>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

>  <Precursor_InChIKey>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
454.1713

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 O 3.8971 1.4999 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 7.7942 -5.25 0.0 0
M  V30 16 C 3.8971 -4.5 0.0 0
M  V30 17 N 7.7942 -6.75 0.0 0
M  V30 18 O 5.1961 -5.25 0.0 0
M  V30 19 O 2.598 -5.25 0.0 0
M  V30 20 C 6.4951 -7.4999 0.0 0
M  V30 21 C 9.0932 -7.5 0.0 0
M  V30 22 C 6.4951 -9.0 0.0 0
M  V30 23 N 5.1961 -9.7499 0.0 0
M  V30 24 C 7.7942 -9.75 0.0 0
M  V30 25 C 5.1961 -11.2499 0.0 0
M  V30 26 N 7.7942 -11.25 0.0 0
M  V30 27 C 6.4951 -12.0 0.0 0
M  V30 28 C 3.8971 -11.9999 0.0 0
M  V30 29 N 6.4951 -13.5 0.0 0
M  V30 30 N 3.8971 -13.4999 0.0 0
M  V30 31 N 2.598 -11.2499 0.0 0
M  V30 32 C 5.1961 -14.2499 0.0 0
M  V30 33 C 1.299 -11.9999 0.0 0
M  V30 34 N 5.1961 -15.7499 0.0 0
M  V30 35 O 0.0 -11.2499 0.0 0
M  V30 36 C 1.299 -13.4999 0.0 0
M  V30 37 C -1.299 -11.9999 0.0 0
M  V30 38 O 2.598 -14.2499 0.0 0
M  V30 39 C 0.0 -14.2499 0.0 0
M  V30 40 C -2.598 -11.2499 0.0 0
M  V30 41 C -1.299 -13.4999 0.0 0
M  V30 42 O 0.0 -15.7499 0.0 0
M  V30 43 O -2.598 -9.7499 0.0 0
M  V30 44 O -3.8971 -11.9999 0.0 0
M  V30 45 O -2.598 -14.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 15
M  V30 46 1 26 27
M  V30 47 2 30 32
M  V30 48 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekPqM@@D@fickghPMCHddZYU]S\bbTTRTRjTTNbRfTVRfTTrbT\fVn~YEZ`hFbfj@@BJjjihB`HP@ !Bb@JHoWx@_c?W@hc|u{vHoWx@_`CW@gx?_c~H?Hb}_`BH@gx?upJH@m^}upI~O}^}u{u~O}\Bu{wWoWx@upKW@m^}_`CWo]_|_c?W?Gx@u{wWoX`BupKW@`

>  <Molecule Name>
BTM00701

>  <Molecule Name 2>
BTM00701

>  <InChI>
InChI=1S/C26H30N8O11/c1-34(12-4-2-10(3-5-12)22(40)30-13(24(41)42)6-7-14(35)36)9-11-8-28-20-15(29-11)21(33-26(27)32-20)31-23-18(39)16(37)17(38)19(45-23)25(43)44/h2-5,8,13,16-19,23,37-39H,6-7,9H2,1H3,(H,30,40)(H,35,36)(H,41,42)(H,43,44)(H3,27,28,31,32,33)/t13-,16?,17?,18?,19?,23?/m0/s1

>  <InChiKey>
NNMPUMYBHFWQIN-HFACIMJBSA-N

>  <SMILES>
CN(CC1=NC=2C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC(=NC2N=C1)N)C4=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30N8O11

>  <Major_Isotope_Mass>
630.203404

>  <ALogP>
-1.7287

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00701

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

>  <Precursor_SMILE>
CN(CC1=NC=2C(N)=NC(=NC2N=C1)N)C3=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C3

>  <Precursor_InChI>
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1

>  <Precursor_InChIKey>
FBOZXECLQNJBKD-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
454.1713

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 O 8.6602 2.4999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfPWh}GlxHbPQdTTVRrTRbfrRbecNTmKUTsUSTt@@ !BbOq~@Hb}u?rH?Hc|bKvH_Xc|bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00702

>  <Molecule Name 2>
BTM00702

>  <InChI>
InChI=1S/C16H18ClN3O8S/c17-7-3-11(22)12(4-10(7)21)29-6-9(15(26)19-5-14(24)25)20-13(23)2-1-8(18)16(27)28/h3-4,8-9H,1-2,5-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
MIKPRGMEOHEQLD-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(C(=CC1=O)Cl)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18ClN3O8S

>  <Major_Isotope_Mass>
447.050313

>  <ALogP>
-2.5496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00702

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfRWh}GlxHc`QdTTVbQTRbfrRbecATmRuTsUSTt@@ !B@GxBbOsWoX`@_`A~@hc|upKW@GxBb@A~oX`BbC}~@hb}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM00703

>  <Molecule Name 2>
BTM00703

>  <InChI>
InChI=1S/C16H18ClN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
YYJQHVWPUOCJFZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(C(=CC1=O)Cl)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18ClN3O8S

>  <Major_Isotope_Mass>
447.050313

>  <ALogP>
-2.5496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00703

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfrWh}GlxH``QdTTTRaLRbfrRbegESTtuTsUSTr@@ !B_c?W_Xb}upI~Oxc|_c?Wo]^}bKwW@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00704

>  <Molecule Name 2>
BTM00704

>  <InChI>
InChI=1S/C16H18ClN3O8S/c17-13-9(21)2-3-10(22)14(13)29-6-8(15(26)19-5-12(24)25)20-11(23)4-1-7(18)16(27)28/h2-3,7-8H,1,4-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
KIYRNHVVEQREQD-UHFFFAOYSA-N

>  <SMILES>
C1=CC(C(=C(C1=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18ClN3O8S

>  <Major_Isotope_Mass>
447.050313

>  <ALogP>
-2.5496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00704

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 O 8.6602 2.4999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfPWh}GlxHbPQdTTVRrTRbfrRbecNPPEUTsUSTp@@ !BbOq~@Hb}u?rH?Hc|bKvH_Xc|bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM00705

>  <Molecule Name 2>
BTM00705

>  <InChI>
InChI=1S/C16H20ClN3O8S/c17-7-3-11(22)12(4-10(7)21)29-6-9(15(26)19-5-14(24)25)20-13(23)2-1-8(18)16(27)28/h3-4,8-9,21-22H,1-2,5-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
PHXIAJPQDINXAD-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=CC1O)Cl)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O8S

>  <Major_Isotope_Mass>
449.065963

>  <ALogP>
-0.8576

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00705

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfRWh}GlxHc`QdTTVbQTRbfrRbecAPPQUTsUSTp@@ !B@GxBbOsWoX`@_`A~@hc|upKW@GxBb@A~oX`BbC}~@hb}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM00706

>  <Molecule Name 2>
BTM00706

>  <InChI>
InChI=1S/C16H20ClN3O8S/c17-8-3-7(21)4-11(14(8)25)29-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,21,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
XSFGCUQZVDUVOJ-UHFFFAOYSA-N

>  <SMILES>
C=1C(=C(C(=CC1O)Cl)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O8S

>  <Major_Isotope_Mass>
449.065963

>  <ALogP>
-0.8576

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00706

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpI@CAfrWh}GlxH``QdTTTRaLRbfrRbegEPQEETsUSTp@@ !B_c?W_Xb}upI~Oxc|_c?Wo]^}bKwW@m^}_`CW@m_|bOq~@M^}_`CW@h`Bu{vHoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00707

>  <Molecule Name 2>
BTM00707

>  <InChI>
InChI=1S/C16H20ClN3O8S/c17-13-9(21)2-3-10(22)14(13)29-6-8(15(26)19-5-12(24)25)20-11(23)4-1-7(18)16(27)28/h2-3,7-8,21-22H,1,4-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
DZELIUAEOCBJKX-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O8S

>  <Major_Isotope_Mass>
449.065963

>  <ALogP>
-0.8576

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00707

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(C(=CC1=O)Cl)=O

>  <Precursor_InChI>
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H

>  <Precursor_InChIKey>
WOGWYSWDBYCVDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.9821

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 2 21 24
M  V30 24 1 9 11
M  V30 25 2 19 22
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVkYrJZIQSIZZIQPbTfk^mUUUP@PA@@@ !B_c~Ho]]}u?q~w{]}bKwW_]\B_m~~Owx@uwwW?Hc|uwu~@Gx@_c?W@hc|u?q~@@

>  <Molecule Name>
BTM00708

>  <Molecule Name 2>
BTM00708

>  <InChI>
InChI=1S/C16H16O8/c17-8-5-1-3-7-4-2-6-9(10(7)8)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16-20H,(H,21,22)

>  <InChiKey>
ZPZRBOMFGLCWHU-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C=CC1)C=CC=C2O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.5288

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00708

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OENHRRVNRZBNNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C=CC1)C=CC=C2O

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H

>  <Precursor_InChIKey>
OENHRRVNRZBNNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 4.5 0.0 0
M  V30 2 N 2.598 4.0 0.0 0 CHG=1
M  V30 3 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 1.732 1.5 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0 CFG=2
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 N 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 4.3301 0.9999 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 19 C 5.1961 1.5 0.0 0
M  V30 20 O 5.1961 -1.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 2.5 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 O 6.9282 -0.5 0.0 0
M  V30 25 O 4.3301 2.9999 0.0 0
M  V30 26 O 6.0621 3.0 0.0 0
M  V30 27 O 6.9282 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 10 9
M  V30 10 1 10 11 CFG=1
M  V30 11 1 12 10
M  V30 12 1 11 13
M  V30 13 1 12 14 CFG=3
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 8 9
M  V30 28 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPhBHV@aWhyzNZxRcdfyWYYm[mg`bmZ@BjjjjihdRfd@ !Bb@IHoWz@b@IW?Kx@_`AW?Gz@U?rH@m\}_hAHo_z?UpJH@m^}_h@w_W{_UpKW@hb}u{wWoP

>  <Molecule Name>
BTM00709

>  <Molecule Name 2>
BTM00709

>  <InChI>
InChI=1S/C15H20N2O10/c16-8(5-18)12(6-1-3-7(4-2-6)17(24)25)26-15-11(21)9(19)10(20)13(27-15)14(22)23/h1-4,8-13,15,18-21H,5,16H2,(H,22,23)/t8-,9?,10?,11?,12-,13?,15?/m1/s1

>  <InChiKey>
ONSRLTJIJWUSQH-PTYLRXPXSA-N

>  <SMILES>
O([C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O10

>  <Major_Isotope_Mass>
388.111795

>  <ALogP>
-1.139

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00709

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

>  <Precursor_InChIKey>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.9999 0.0 0
M  V30 2 N 6.9282 1.4999 0.0 0 CHG=1
M  V30 3 O 6.9282 2.4999 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=2
M  V30 13 N 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 O 0.866 -2.0 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 25 O -2.598 1.0 0.0 0
M  V30 26 O -3.4641 -0.4999 0.0 0
M  V30 27 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 10 9
M  V30 10 1 10 11 CFG=1
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 8 9
M  V30 28 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPhBHF@aS`yzNZxRcdfyW[mYYmg`bmZ@BjjjjihdRfd@ !B_dBW@dbBRKu~PD`BR@I~PD`B_dCHoWy_R@KHoTbBo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00710

>  <Molecule Name 2>
BTM00710

>  <InChI>
InChI=1S/C15H20N2O10/c16-8(9(18)6-1-3-7(4-2-6)17(24)25)5-26-15-12(21)10(19)11(20)13(27-15)14(22)23/h1-4,8-13,15,18-21H,5,16H2,(H,22,23)/t8-,9-,10?,11?,12?,13?,15?/m1/s1

>  <InChiKey>
CIEMDTHTUZMSPL-IJGVEMEHSA-N

>  <SMILES>
O[C@@H]([C@H](N)COC1OC(C(O)=O)C(C(C1O)O)O)C2=CC=C([N+]([O-])=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O10

>  <Major_Isotope_Mass>
388.111795

>  <ALogP>
-1.139

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00710

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

>  <Precursor_InChIKey>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=1
M  V30 8 N 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0 CFG=2
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 N -2.598 -1.9999 0.0 0 CHG=1
M  V30 18 O -3.4641 -1.4999 0.0 0
M  V30 19 O -2.598 -2.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=1
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyQrBNA`cAIQR@HCJ^rRPySSQIYQwejjh@IaCHI@@ !BmGos^xc|upJHoXc|_`BHoWx?bOq~@Ha}bOrH?Ha}bOq~@Hb}

>  <Molecule Name>
BTM00711

>  <Molecule Name 2>
BTM00711

>  <InChI>
InChI=1S/C9H12N2O7S/c10-8(5-18-19(15,16)17)9(12)6-1-3-7(4-2-6)11(13)14/h1-4,8-9,12H,5,10H2,(H,15,16,17)/t8-,9-/m1/s1

>  <InChiKey>
AZCTYFDSZBOJLX-RKDXNWHRSA-N

>  <SMILES>
O[C@@H]([C@H](N)COS(O)(=O)=O)C1=CC=C([N+]([O-])=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O7S

>  <Major_Isotope_Mass>
292.036522

>  <ALogP>
0.4569

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00711

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

>  <Precursor_InChIKey>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0 CFG=2
M  V30 9 C 5.1961 2.25 0.0 0
M  V30 10 C 2.598 2.25 0.0 0
M  V30 11 N 1.299 0.0 0.0 0
M  V30 12 C 2.598 -2.25 0.0 0
M  V30 13 C 5.1961 3.75 0.0 0
M  V30 14 C 2.598 3.75 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C 3.8971 4.5 0.0 0
M  V30 17 N 3.8971 6.0 0.0 0 CHG=1
M  V30 18 O 5.1961 6.75 0.0 0
M  V30 19 O 2.598 6.75 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyQrBEA`cAGQR@HCJ^rRPzJJIYERwejhJBIaEEq@@ !BPA[JK}]}_`A~O}]}bKu~O}_|_c~H?M]}uwvHo]\Buwu~O}_|

>  <Molecule Name>
BTM00712

>  <Molecule Name 2>
BTM00712

>  <InChI>
InChI=1S/C9H12N2O7S/c10-8(5-12)9(18-19(15,16)17)6-1-3-7(4-2-6)11(13)14/h1-4,8-9,12H,5,10H2,(H,15,16,17)/t8-,9-/m1/s1

>  <InChiKey>
HLOBPMNJPBMNBP-RKDXNWHRSA-N

>  <SMILES>
O([C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O7S

>  <Major_Isotope_Mass>
292.036522

>  <ALogP>
0.4569

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00712

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](N)CO)C1=CC=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9-/m1/s1

>  <Precursor_InChIKey>
OCYJXSUPZMNXEN-RKDXNWHRSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzCDEbYEEDeDhXeCLhfRcfBBbijjfb@@ !BUsu~wy\BrKuWOU\}R@I~Wy_|epJ~@L`}_dAWOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00713

>  <Molecule Name 2>
BTM00713

>  <InChI>
InChI=1S/C13H12Br2O9/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
GORUHTMEJLZUFZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Br)OC2OC(C(O)C(O)C2O)C(O)=O)Br)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O9

>  <Major_Isotope_Mass>
469.884806

>  <ALogP>
0.8709

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00713

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 Br 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzCDybYEEEhcLheELhfBcfBBIjjjfb@@ !B_c~HoS\}B@I~owz?bKtwOS\}_c?W_C\}?g?W@c^}_`Bw_Wx?u?pw@`b}M{wWoP

>  <Molecule Name>
BTM00714

>  <Molecule Name 2>
BTM00714

>  <InChI>
InChI=1S/C13H12Br2O9/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
XEEJIZJFOVPGOH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Br2O9

>  <Major_Isotope_Mass>
469.884806

>  <ALogP>
0.8709

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00714

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Br 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@s@BZMYw`Xg@`VIdTTRTRdLYJBBbVX@@ !B_`CW?Hc|u{u~@Gx@upKW@h`Bb@Ks^KQxu{u~@Hb}

>  <Molecule Name>
BTM00715

>  <Molecule Name 2>
BTM00715

>  <InChI>
InChI=1S/C7H4Br2O6S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2H,(H,10,11)(H,12,13,14)

>  <InChiKey>
RZYGPOIKSAJPPW-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Br)OS(O)(=O)=O)Br)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4Br2O6S

>  <Major_Isotope_Mass>
373.809533

>  <ALogP>
2.2803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00715

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 10.3923 2.2499 0.0 0
M  V30 6 C 7.7942 2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 Br 7.7942 3.7499 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pLSfIdTTVbLrTXJBBIjX@@ !B_`CW?Hc|u{u~@Gx@u?rH?H`B_`BHoXc|bKu~Oxc|

>  <Molecule Name>
BTM00716

>  <Molecule Name 2>
BTM00716

>  <InChI>
InChI=1S/C9H7Br2NO4/c10-5-1-4(2-6(11)8(5)15)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
OCVVOCZCTQFKSH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Br2NO4

>  <Major_Isotope_Mass>
350.874182

>  <ALogP>
1.8365

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00716

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Br)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
293.8527

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 N 2.598 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 5.1961 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 6.0621 -2.0 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 -3.0 0.0 0
M  V30 16 C 6.9282 -1.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 O 5.1961 -3.5 0.0 0
M  V30 19 O 6.9282 -3.5 0.0 0
M  V30 20 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeQp@DX@sPXirdrlrswr[sUUUUTu@@@ !BupI~@M]}bOq~Oxa}_`CW_Xb}b@KW?Hc|_c~H_Wx@_`A~Oxc|bOp

>  <Molecule Name>
BTM00717

>  <Molecule Name 2>
BTM00717

>  <InChI>
InChI=1S/C11H20N2O7/c1-3-4(2)12-11(19)13-9-7(16)5(14)6(15)8(20-9)10(17)18/h4-9,14-16H,3H2,1-2H3,(H,17,18)(H2,12,13,19)

>  <InChiKey>
KGESQWBOOZUGQG-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC(CC)C)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20N2O7

>  <Major_Isotope_Mass>
292.127051

>  <ALogP>
-2.8144

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00717

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBRSBDUOPJQVMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NC(CC)C)N

>  <Precursor_InChI>
InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)

>  <Precursor_InChIKey>
CBRSBDUOPJQVMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0949

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@K@JLEkpXiADHbLQFQRFYQJJYQF]UMUUTu@@@ !B_`AJDD@iu?sWoWx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00718

>  <Molecule Name 2>
BTM00718

>  <InChI>
InChI=1S/C8H9Cl3O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

>  <InChiKey>
UZOJHSIVACYGPT-UHFFFAOYSA-N

>  <SMILES>
ClC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9Cl3O8

>  <Major_Isotope_Mass>
337.9363

>  <ALogP>
-0.3538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00718

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YNJBWRMUSHSURL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(=O)O)(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
YNJBWRMUSHSURL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9042

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8301 0.866 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Cl 5.1961 0.4999 0.0 0
M  V30 4 Cl 4.8301 -0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLpFjUBHRHrHrJPsIRjZf@@ !Buwvt^?M{u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM00719

>  <Molecule Name 2>
BTM00719

>  <InChI>
InChI=1S/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

>  <InChiKey>
KATCELVJLDODSG-UHFFFAOYSA-N

>  <SMILES>
ClC(C(=O)NCC(O)=O)(Cl)Cl

>  <Synomyms>
N-(2,2,2-Trichloro-1-hydroxyethylidene)glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H4Cl3NO3

>  <Major_Isotope_Mass>
218.925676

>  <ALogP>
0.6118

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00719

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YNJBWRMUSHSURL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(=O)O)(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
YNJBWRMUSHSURL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9042

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 Cl 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 S 6.4951 -3.0 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 O 5.7451 -4.299 0.0 0
M  V30 15 O 7.2451 -4.299 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 Cl 11.6913 -3.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 Cl 9.0932 1.5 0.0 0
M  V30 33 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 7 10
M  V30 34 1 19 23
M  V30 35 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PEJ@BMKGHnemc`PH`RHTBKhczHrJJIJIPrIPqSIJKQMbQIjYzBBbiZhJ`Zbb@@@ !BUsu~Wu\BrKuWOU\}R@I~Wu_|e?r~@L`}l?at~E\}ROq~Wxc|U?q~Wwy@rCuHOU\}UsuW@d`Br@JW@gy__e}WOP

>  <Molecule Name>
BTM00720

>  <Molecule Name 2>
BTM00720

>  <InChI>
InChI=1S/C18H14Cl4O10S/c19-7-1-5(2-8(20)11(7)23)33(29,30)6-3-9(21)15(10(22)4-6)31-18-14(26)12(24)13(25)16(32-18)17(27)28/h1-4,12-14,16,18,23-26H,(H,27,28)

>  <InChiKey>
UBILKTDCJSEMGG-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(S(=O)(=O)C2=CC(Cl)=C(O)C(Cl)=C2)=CC(Cl)=C1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Cl4O10S

>  <Major_Isotope_Mass>
561.906178

>  <ALogP>
4.0546

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00720

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYDJTJGFHTVGGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(=O)(=O)C2=CC(Cl)=C(O)C(Cl)=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C12H6Cl4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

>  <Precursor_InChIKey>
YYDJTJGFHTVGGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
385.874

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 2.25 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 C 16.8875 4.5 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 O 18.1865 3.75 0.0 0
M  V30 6 C 16.8875 6.0 0.0 0
M  V30 7 C 14.2894 6.0 0.0 0
M  V30 8 Cl 18.1865 6.75 0.0 0
M  V30 9 C 15.5884 6.75 0.0 0
M  V30 10 S 12.9903 6.75 0.0 0
M  V30 11 O 13.7403 8.049 0.0 0
M  V30 12 O 12.2403 8.049 0.0 0
M  V30 13 C 11.6913 6.0 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 11.6913 4.5 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.75 0.0 0
M  V30 18 Cl 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 O 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\EJ@NmbREMBecd\V^PHcbHdBHhcHHrJJKQFPqIQYYQJJ[IJJVLBAIPPQK@DUUSMUMS@@@@ !BbOrHoWx@_c~H?Hc|bKu~@Gx@WrfUDHc|_`BHoXc|bOq~@Hb}bKvH?Hc|bKvH@gx?bKvHo]^}_c~H?M_|bKwW_X`B_c?W@gx@bKu~Oxc|

>  <Molecule Name>
BTM00721

>  <Molecule Name 2>
BTM00721

>  <InChI>
InChI=1S/C22H22Cl3N3O10S2/c23-11-3-9(4-12(24)19(11)32)40(37,38)10-5-13(25)20(33)16(6-10)39-8-15(21(34)27-7-18(30)31)28-17(29)2-1-14(26)22(35)36/h3-6,14-15,32-33H,1-2,7-8,26H2,(H,27,34)(H,28,29)(H,30,31)(H,35,36)

>  <InChiKey>
HLWMEEOOXNDIMH-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(S(=O)(=O)C2=CC(Cl)=C(O)C(Cl)=C2)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O10S2

>  <Major_Isotope_Mass>
656.981219

>  <ALogP>
2.2478

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00721

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYDJTJGFHTVGGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(S(=O)(=O)C2=CC(Cl)=C(O)C(Cl)=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C12H6Cl4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

>  <Precursor_InChIKey>
YYDJTJGFHTVGGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
385.874

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 3.8971 -2.9999 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 Br 3.8971 -4.4999 0.0 0
M  V30 6 C 2.598 -2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 O 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAq@EF}dmV`qBXbSLv~rs[KAASAAEUUUMD@@ !BU?sWOWx@_m}W?E_|b@I~@Gz@U?sWO_z?UpKWoWz@Mwu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM00722

>  <Molecule Name 2>
BTM00722

>  <InChI>
InChI=1S/C14H16Br2O7/c1-4-5(2)8(16)6(15)3-7(4)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h3,9-12,14,17-19H,1-2H3,(H,20,21)

>  <InChiKey>
ASSXMVWWNGSSLT-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC1Br)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16Br2O7

>  <Major_Isotope_Mass>
453.926277

>  <ALogP>
2.4844

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00722

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QBLMLJCRVDLFNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(=C(C(O)=CC1Br)C)C

>  <Precursor_InChI>
InChI=1S/C8H8Br2O/c1-4-5(2)8(10)6(9)3-7(4)11/h3,11H,1-2H3

>  <Precursor_InChIKey>
QBLMLJCRVDLFNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.8941

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Cl 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@BJmENR`bIQFQQQIIPjJYQLDxLDDUUUMD@@ !BUsu~Wu_|rKuWOU\}R@IW?I\Bo`CHOTc|_e~H_Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM00723

>  <Molecule Name 2>
BTM00723

>  <InChI>
InChI=1S/C12H12Cl2O7/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
CJNNZJHZJWIVSH-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=CC(=C1)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
2,4-Dichlorophenol glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O7

>  <Major_Isotope_Mass>
337.996008

>  <ALogP>
1.2166

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00723

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HFZWRUODUSTPEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=CC(=C1)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

>  <Precursor_InChIKey>
HFZWRUODUSTPEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 15.5884 -0.75 0.0 0
M  V30 24 O 14.2894 1.5 0.0 0
M  V30 25 N 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgqq@M^GIpV}WlDPpHrJIJYKQJJ[IJJVTy@DUULuTuL@@@ !B_`BH@m\B_`A~@Hc|u?rHoWx@bOrHoWx@bOrH?M\B_`BHoWx@bOsW?Hb}uwu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00724

>  <Molecule Name 2>
BTM00724

>  <InChI>
InChI=1S/C16H20ClN3O7S/c17-8-1-3-11(21)12(5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-10,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
HCGZWOJCTDDUPM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)Cl)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O7S

>  <Major_Isotope_Mass>
433.071049

>  <ALogP>
-0.5902

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00724

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HFZWRUODUSTPEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=CC(=C1)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

>  <Precursor_InChIKey>
HFZWRUODUSTPEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 I -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 N 0.866 3.9999 0.0 0 CHG=1
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaIBEDuYpRu[tEXJlUKnrJJIJIPqJFYQLeGLDEESUUMD@@ !BUsu~wy\BrKuWOU\}R@I~Wy_|epJ~@L`}_dAWOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00725

>  <Molecule Name 2>
BTM00725

>  <InChI>
InChI=1S/C12H11I2NO9/c13-4-1-3(15(21)22)2-5(14)9(4)23-12-8(18)6(16)7(17)10(24-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
ASZFVSQDRGKDLW-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(I)C=C(C=C1I)[N+]([O-])=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11I2NO9

>  <Major_Isotope_Mass>
566.852327

>  <ALogP>
1.6806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00725

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(C=C1I)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 I 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`sBEDtZso@kNA@jqT~{HhhdheHXrTDEDlp@@ !B_g?p_[]}|Kq~_wy?|Kwp_[]}mwwTAxlG|Kq~_{]|

>  <Molecule Name>
BTM00726

>  <Molecule Name 2>
BTM00726

>  <InChI>
InChI=1S/C6H3I2NO6S/c7-4-1-3(9(10)11)2-5(8)6(4)15-16(12,13)14/h1-2H,(H,12,13,14)

>  <InChiKey>
ZWKWLZBWAQFNEA-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(I)C=C(C=C1I)[N+]([O-])=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H3I2NO6S

>  <Major_Isotope_Mass>
470.777054

>  <ALogP>
3.09

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00726

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(C=C1I)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 N 8.6602 4.5 0.0 0 CHG=1
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 9.5262 3.9999 0.0 0
M  V30 13 O 8.6602 5.4999 0.0 0 CHG=-1
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foIIBINSlfcQsM]w`kNADiMvQQQZIZHqJJ[IJJVLEAAEMULuTuL@@@ !B_`BH@m_|bKu~@Gx@b@KW?M\BbKwWoWx@b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM00727

>  <Molecule Name 2>
BTM00727

>  <InChI>
InChI=1S/C16H19IN4O9S/c17-8-3-7(21(29)30)4-11(14(8)25)31-6-10(15(26)19-5-13(23)24)20-12(22)2-1-9(18)16(27)28/h3-4,9-10,25H,1-2,5-6,18H2,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
SQTOBSSQCISZHY-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(C=C1I)[N+]([O-])=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19IN4O9S

>  <Major_Isotope_Mass>
569.991747

>  <ALogP>
-0.04

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00727

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(C=C1I)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 I 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 N 7.7942 3.75 0.0 0 CHG=1
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0 CHG=-1
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PRILDMOLcbKGDbemgo`Jq`HDkMI\{HhhihdUEBhildhiYqIMUUTuSMUMSH@@ !BupKW_Wx@_c?W@hc|u?sWoWx@bKu~@H`Bb@KW@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM00728

>  <Molecule Name 2>
BTM00728

>  <InChI>
InChI=1S/C16H20I2N4O9S/c17-6-3-9(22(30)31)14(12(18)13(6)26)32-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,6-8,14,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)

>  <InChiKey>
SGVLESOUKMQARQ-UHFFFAOYSA-N

>  <SMILES>
OC1=C(I)C(C(=CC1I)[N+]([O-])=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20I2N4O9S

>  <Major_Isotope_Mass>
697.904045

>  <ALogP>
-0.4785

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00728

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(I)C=C(C=C1I)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

>  <Precursor_InChIKey>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.8202

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.6471 1.299 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 Br 3.1471 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 O 2.598 -2.25 0.0 0
M  V30 7 O 1.299 0.0 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 O -1.299 -4.5 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.75 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@I@JLdXLTyAbHqDfn_efv[^jfjjjfh@@ !Bl?asnt`BepI~PLb}UsuH@kx@rCuH@gy_bOq~PL`}RCuW@d`BrOp

>  <Molecule Name>
BTM00729

>  <Molecule Name 2>
BTM00729

>  <InChI>
InChI=1S/C10H14Br2O8/c1-2-10(11,12)9(18)20-8-5(15)3(13)4(14)6(19-8)7(16)17/h3-6,8,13-15H,2H2,1H3,(H,16,17)

>  <InChiKey>
HUVOYLCTMGBURK-UHFFFAOYSA-N

>  <SMILES>
CCC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14Br2O8

>  <Major_Isotope_Mass>
419.905542

>  <ALogP>
-0.7683

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00729

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMHNFKJHFYCNRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C(=O)O)(Br)Br

>  <Precursor_InChI>
InChI=1S/C4H6Br2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)

>  <Precursor_InChIKey>
QMHNFKJHFYCNRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
243.8734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.2452 1.299 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 Br 5.7452 1.299 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 O 5.1961 -2.25 0.0 0
M  V30 7 N 3.8971 0.0 0.0 0
M  V30 8 C 9.0933 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvLPFi]CDSDRZy}jijf@@ !BmGnt^M]}bGu~O}\Bb@KW_]\B_`CW_P

>  <Molecule Name>
BTM00730

>  <Molecule Name 2>
BTM00730

>  <InChI>
InChI=1S/C6H9Br2NO3/c1-2-6(7,8)5(12)9-3-4(10)11/h2-3H2,1H3,(H,9,12)(H,10,11)

>  <InChiKey>
SELQNGDMILNDFG-UHFFFAOYSA-N

>  <SMILES>
CCC(C(=O)NCC(O)=O)(Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H9Br2NO3

>  <Major_Isotope_Mass>
300.894917

>  <ALogP>
0.1973

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00730

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMHNFKJHFYCNRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C(=O)O)(Br)Br

>  <Precursor_InChI>
InChI=1S/C4H6Br2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)

>  <Precursor_InChIKey>
QMHNFKJHFYCNRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
243.8734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 N 5.1961 1.5 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`J@E\D[vRuZBHrJJIQKFIQSJId`i``Xjjjfb@@ !Bb@I~@Ha}u?rH?H`Bu{u~@Ha}bGwW?K^}_hCW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM00731

>  <Molecule Name 2>
BTM00731

>  <InChI>
InChI=1S/C13H14ClNO8/c14-6-3-4(15)1-2-5(6)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,16-18H,15H2,(H,19,20)

>  <InChiKey>
WIUHCPZUQUDXMP-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1N)Cl)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14ClNO8

>  <Major_Isotope_Mass>
347.040794

>  <ALogP>
-0.4407

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00731

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1N)Cl)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

>  <Precursor_InChIKey>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.0087

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 N 4.3301 -1.9999 0.0 0
M  V30 12 C 5.1961 -1.4999 0.0 0
M  V30 13 O 6.0621 -1.9999 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 C 6.9282 -1.4999 0.0 0
M  V30 16 O 4.3301 0.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 7.7942 -1.9999 0.0 0
M  V30 19 C 6.9282 -0.4999 0.0 0
M  V30 20 O 6.0621 1.0 0.0 0
M  V30 21 O 7.7942 -2.9999 0.0 0
M  V30 22 O 8.6602 -1.4999 0.0 0
M  V30 23 O 7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`J@E\D[vRuZBHrJJIQJjIQSJId`i``Xjjjfb@@ !B_c~Ho]]}b@I~Owx?_`BHo]]}u{wW?Gx@u{wW?Gx?u?q~@M^}u{vH@m\BupH

>  <Molecule Name>
BTM00732

>  <Molecule Name 2>
BTM00732

>  <InChI>
InChI=1S/C13H14ClNO8/c14-6-3-4(1-2-5(6)12(19)20)15-11-9(18)7(16)8(17)10(23-11)13(21)22/h1-3,7-11,15-18H,(H,19,20)(H,21,22)

>  <InChiKey>
HHNVFIGVRLETEJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1NC2OC(C(O)C(O)C2O)C(O)=O)Cl)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14ClNO8

>  <Major_Isotope_Mass>
347.040794

>  <ALogP>
-0.1364

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00732

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1N)Cl)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

>  <Precursor_InChIKey>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.0087

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -0.7499 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 5.1961 -2.25 0.0 0
M  V30 9 N 3.8971 0.0 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}L`AWk\HcHhheDlUFfBAbi`@@ !Bm?u~_{]||Ovwo[^}|Gq~_{]|m{sp?Wy?m{wp?P

>  <Molecule Name>
BTM00733

>  <Molecule Name 2>
BTM00733

>  <InChI>
InChI=1S/C9H9ClN2O3/c10-7-3-5(11)1-2-6(7)9(15)12-4-8(13)14/h1-3H,4,11H2,(H,12,15)(H,13,14)

>  <InChiKey>
FUEOPNJWDBOWTK-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=C1N)Cl)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9ClN2O3

>  <Major_Isotope_Mass>
228.03017

>  <ALogP>
0.5249

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00733

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1N)Cl)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

>  <Precursor_InChIKey>
MBDUKNCPOPMRJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.0087

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 11.6913 1.5 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 12.9903 2.25 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 O 12.9903 3.75 0.0 0
M  V30 7 C 14.2894 1.5 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 15.5884 2.25 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 C 16.8874 1.5 0.0 0
M  V30 16 C 15.5884 -0.7499 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 10.3923 3.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 9.0932 4.5 0.0 0
M  V30 23 O 18.1865 -0.7499 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 7.7942 3.7499 0.0 0
M  V30 26 O 9.0932 6.0 0.0 0
M  V30 27 C 18.1865 -2.2499 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopJ@NVwPpVcg]x@cIDeEMDhdidTdheGOYjfhI`ZJijf@@@ !BupJH?M]}bKv~O}\BbOr~Owx@ewvHo]]}bKvW@o\Boc~H?Kx?}wvHoXb}U?rH?Hc|oc|wo_x@bKv~Oxc|

>  <Molecule Name>
BTM00734

>  <Molecule Name 2>
BTM00734

>  <InChI>
InChI=1S/C19H25N3O8S/c1-30-12-4-2-11(3-5-12)15(23)10-31-9-14(18(27)21-8-17(25)26)22-16(24)7-6-13(20)19(28)29/h2-5,13-14H,6-10,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
IABPCEMEQYOOQZ-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=C(C=C1)C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25N3O8S

>  <Major_Isotope_Mass>
455.136236

>  <ALogP>
-1.1969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00734

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCRINSAETDOKDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1)C(=O)CCl

>  <Precursor_InChI>
InChI=1S/C9H9ClO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

>  <Precursor_InChIKey>
MCRINSAETDOKDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0291

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 -7.5 0.0 0
M  V30 2 C 7.7942 -6.75 0.0 0
M  V30 3 O 6.4951 -7.5 0.0 0
M  V30 4 C 7.7942 -5.25 0.0 0
M  V30 5 O 6.4951 -4.5 0.0 0
M  V30 6 C 9.0932 -4.5 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 C 10.3923 2.25 0.0 0
M  V30 27 C 10.3923 3.75 0.0 0
M  V30 28 C 11.6913 4.5 0.0 0
M  V30 29 C 11.6913 6.0 0.0 0
M  V30 30 O 10.3923 6.75 0.0 0
M  V30 31 O 12.9903 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`XE@@H`DBNIMK@kglbfbTTrVfRRbbQrTDTfVZjjjjj`hBf`@@ !BJ@I~HB`}_a~h`lb}_bCHwWx_jHHh@a_]JCtW@gx_E}thOQ\B_a?~@I]]JCtWwV^BesrWW^_|eutAG~_|

>  <Molecule Name>
BTM00735

>  <Molecule Name 2>
BTM00735

>  <InChI>
InChI=1S/C20H29NO10/c1-10(2)21-8-13(9-29-12-5-3-11(4-6-12)7-14(22)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20-21,24-26H,7-9H2,1-2H3,(H,22,23)(H,27,28)

>  <InChiKey>
LJPQLVNWYYDYHZ-UHFFFAOYSA-N

>  <SMILES>
O(C(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H29NO10

>  <Major_Isotope_Mass>
443.179146

>  <ALogP>
-1.0225

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00735

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C

>  <Precursor_InChI>
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.147

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.0836 1.4999 0.0 0
M  V30 2 C 20.7846 2.2499 0.0 0
M  V30 3 O 20.7846 3.7499 0.0 0
M  V30 4 C 19.4855 1.4999 0.0 0
M  V30 5 O 18.1865 2.2499 0.0 0
M  V30 6 C 19.4855 0.0 0.0 0
M  V30 7 C 16.8874 1.4999 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 O 15.5884 2.2499 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 O 18.1865 -2.25 0.0 0
M  V30 13 C 14.2894 1.4999 0.0 0
M  V30 14 O 15.5884 -0.75 0.0 0
M  V30 15 O 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 2.2499 0.0 0
M  V30 17 C 11.6913 1.4999 0.0 0
M  V30 18 C 10.3923 2.2499 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 O 5.1961 -2.25 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 N 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 1.299 1.5 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`XE@@M`DBNIMKGFilbfbTTrVaTRVRTrTDTJjZjjjf`@jjj`@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORbBEpHhHGzBEtIhX@D@oksHH@G|jB@APi\BjB@A@j``@UwH

>  <Molecule Name>
BTM00736

>  <Molecule Name 2>
BTM00736

>  <InChI>
InChI=1S/C20H29NO10/c1-10(2)21-8-12(22)9-29-13-5-3-11(4-6-13)7-14(23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,12,15-18,20-22,24-26H,7-9H2,1-2H3,(H,27,28)

>  <InChiKey>
QVHNUURHTBBPPA-UHFFFAOYSA-N

>  <SMILES>
OC(COC=1C=CC(=CC1)CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CNC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H29NO10

>  <Major_Isotope_Mass>
443.179146

>  <ALogP>
-1.18

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00736

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C

>  <Precursor_InChI>
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.147

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 1.732 2.4999 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 0.9999 0.0 0
M  V30 20 C 8.6602 1.4999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 O 9.5262 0.0 0.0 0
M  V30 23 O 10.3923 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}ar@IPQ``jm@DYIH]DdeEDcdiEJuUUAPELPiP@ !BRaA@jU_|?c~~@E_|B@HwoTa}U?pH@o]}_`AH_[x@epKw@gx@upKW_[x?upH

>  <Molecule Name>
BTM00737

>  <Molecule Name 2>
BTM00737

>  <InChI>
InChI=1S/C14H21NO7S/c1-10(2)15-8-13(22-23(18,19)20)9-21-12-5-3-11(4-6-12)7-14(16)17/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)(H,18,19,20)

>  <InChiKey>
XQQBBJZVVIQIHW-UHFFFAOYSA-N

>  <SMILES>
O(C(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H21NO7S

>  <Major_Isotope_Mass>
347.103873

>  <ALogP>
0.5734

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00737

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C

>  <Precursor_InChI>
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.147

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.9999 0.0 0
M  V30 2 C 12.1243 1.4999 0.0 0
M  V30 3 O 12.1243 2.4999 0.0 0
M  V30 4 C 11.2583 0.9999 0.0 0
M  V30 5 N 10.3923 1.4999 0.0 0
M  V30 6 C 9.5262 0.9999 0.0 0
M  V30 7 O 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 O 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 N 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 17 16
M  V30 17 1 17 18 CFG=1
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}QP@BY@achiMk[JzmkFluSP@UUUD@d@@ !Boc?W_Xb}bOrHo[x?bOrHoWx?rOsH_[A}lOqH_P`BRGw~Op`BRGtH?Da}o`@

>  <Molecule Name>
BTM00738

>  <Molecule Name 2>
BTM00738

>  <InChI>
InChI=1S/C16H24N2O5/c1-11(2)17-8-13(19)10-23-14-5-3-12(4-6-14)7-15(20)18-9-16(21)22/h3-6,11,13,17,19H,7-10H2,1-2H3,(H,18,20)(H,21,22)

>  <InChiKey>
PAJQJCXNWZWYCO-UHFFFAOYSA-N

>  <SMILES>
OC(COC=1C=CC(=CC1)CC(=O)NCC(O)=O)CNC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O5

>  <Major_Isotope_Mass>
324.168522

>  <ALogP>
-0.2144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00738

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC=1C=CC(=CC1)CC(=O)O)CNC(C)C

>  <Precursor_InChI>
InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
PUQIRTNPJRFRCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.147

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 S 2.5125 2.3816 0.0 0
M  V30 11 N 0.0855 2.3816 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4952 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.049 3.8082 0.0 0
M  V30 17 C 0.549 3.8082 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4952 1.5 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 O -3.8971 0.0 0.0 0
M  V30 25 N 7.7942 2.25 0.0 0
M  V30 26 O 0.0 -5.25 0.0 0
M  V30 27 O -2.598 -5.25 0.0 0
M  V30 28 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 15 21
M  V30 29 2 16 17
M  V30 30 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcopI@LJGAFd}foX@bPQddabbbbRRTUfRb\Wp\mVjBZBjbjZF@@ !BPW~?BZT``Ag_IaQxza|T^HvPnrn@FZT``Af@F[?Qm{pT^M|fEG`T^H@YiRBeHH@Yza|T^AQx

>  <Molecule Name>
BTM00739

>  <Molecule Name 2>
BTM00739

>  <InChI>
InChI=1S/C15H18N3O8S2/c16-7-1-3-8(4-2-7)28(24,25)18(15-17-5-6-27-15)13-11(21)9(19)10(20)12(26-13)14(22)23/h1-6,9-13,18-21H,16H2,(H,22,23)

>  <InChiKey>
XPKCQNQRXNKZKI-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)([NH](C1=NC=CS1)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(N)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18N3O8S2

>  <Major_Isotope_Mass>
432.053532

>  <ALogP>
-1.0694

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00739

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC1=NC=CS1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

>  <Precursor_InChIKey>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.0136

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 S -1.3703 -0.1398 0.0 0
M  V30 10 N -0.1567 -2.2417 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.374 -1.2546 0.0 0
M  V30 14 C -1.624 -2.5536 0.0 0
M  V30 15 C 6.4952 1.5 0.0 0
M  V30 16 N 7.7942 2.25 0.0 0
M  V30 17 C 7.7942 3.75 0.0 0
M  V30 18 O 9.0932 4.5 0.0 0
M  V30 19 C 6.4952 4.5 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 O 5.1961 3.75 0.0 0
M  V30 22 C 6.4952 6.0 0.0 0
M  V30 23 C 10.3923 6.75 0.0 0
M  V30 24 C 7.7942 6.75 0.0 0
M  V30 25 O 5.1961 6.75 0.0 0
M  V30 26 O 11.6913 6.0 0.0 0
M  V30 27 O 10.3923 8.25 0.0 0
M  V30 28 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 12 15
M  V30 29 2 13 14
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcopI@LR}ADRcfoX@`PQddaTTRRURbTTrbtxuj}VhIBbjjjZF@@ !BPW~?BZT``Ag_Inh_EGbMdKlk`Af@F[?Qm{pT^H@Yza|k^x@Yza|T^Nh_Jwn@FX@Ywr[jG~h_

>  <Molecule Name>
BTM00740

>  <Molecule Name 2>
BTM00740

>  <InChI>
InChI=1S/C15H17N3O8S2/c19-9-10(20)12(14(22)23)26-13(11(9)21)17-7-1-3-8(4-2-7)28(24,25)18-15-16-5-6-27-15/h1-6,9-13,17,19-21H,(H,16,18)(H,22,23)

>  <InChiKey>
HBBSANCGHMWXFR-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(NC1=NC=CS1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17N3O8S2

>  <Major_Isotope_Mass>
431.045707

>  <ALogP>
-0.6164

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00740

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC1=NC=CS1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

>  <Precursor_InChIKey>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.0136

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 9.0932 1.4999 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 O 3.8971 1.5 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 N 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 C 0.7499 -2.049 0.0 0
M  V30 28 C -1.299 -1.4999 0.0 0
M  V30 29 C -0.7499 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 9 11
M  V30 30 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoaH@A`PSdmVJuInV[WnU~uhRdyZjjj`HJjjh@@ !BOwz}u{vH@hc__kwpo]]}bOrHwwx?_`A~_X`Bu?rH@Gy}upA~?H`BupA~?M_|b@A~?H`@_b}JEd@

>  <Molecule Name>
BTM00741

>  <Molecule Name 2>
BTM00741

>  <InChI>
InChI=1S/C19H29NO9/c1-19(2,3)20-7-11(22)9-4-5-12(10(6-9)8-21)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h4-6,11,13-16,18,20-25H,7-8H2,1-3H3,(H,26,27)

>  <InChiKey>
HLCMYSNYZQCQJW-UHFFFAOYSA-N

>  <SMILES>
OC(C1=CC=C(C(=C1)CO)OC2OC(C(O)C(O)C2O)C(O)=O)CNC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29NO9

>  <Major_Isotope_Mass>
415.184232

>  <ALogP>
-0.8858

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00741

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

>  <Precursor_InChIKey>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.1521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0 CFG=1
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 N 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 0.4999 -1.366 0.0 0
M  V30 20 C -0.866 -0.9999 0.0 0
M  V30 21 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju`r@@pQ`ag@BLddNbbRvfRdUiZ`HJjjbEb@@ !BDITiWpJHOwx@_osW?H`@_kwW@GxBbC}~@G{|u?rH@GxBb@A~K|hVP@

>  <Molecule Name>
BTM00742

>  <Molecule Name 2>
BTM00742

>  <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-11(16)9-4-5-12(10(6-9)8-15)20-21(17,18)19/h4-6,11,14-16H,7-8H2,1-3H3,(H,17,18,19)

>  <InChiKey>
FPMLHYFHLRTRMB-UHFFFAOYSA-N

>  <SMILES>
OC(C1=CC=C(C(=C1)CO)OS(O)(=O)=O)CNC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21NO6S

>  <Major_Isotope_Mass>
319.108958

>  <ALogP>
0.5236

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00742

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

>  <Precursor_InChIKey>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.1521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -4.4999 0.0 0
M  V30 2 O 2.4641 -4.4999 0.0 0
M  V30 3 O 4.4641 -4.5 0.0 0
M  V30 4 O 3.4641 -3.4999 0.0 0
M  V30 5 O 3.4641 -5.4999 0.0 0
M  V30 6 C 4.3301 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 6.0621 -2.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 2.598 0.0 0.0 0 CFG=1
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 N 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 0.4999 -1.366 0.0 0
M  V30 20 C -0.866 -0.9999 0.0 0
M  V30 21 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju`r@@pQ`dg@BLddNTTVVfRdtYZhHBjjbEb@@ !BDITiW?rHOwx@_orH_X`@_c}~?Hc|b@A~@GxBupJH@GxBb@A~K|hVP@

>  <Molecule Name>
BTM00743

>  <Molecule Name 2>
BTM00743

>  <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-12(16)9-4-5-11(15)10(6-9)8-20-21(17,18)19/h4-6,12,14-16H,7-8H2,1-3H3,(H,17,18,19)

>  <InChiKey>
YWIVGLZBRBQCPU-UHFFFAOYSA-N

>  <SMILES>
OC(C1=CC=C(C(=C1)COS(O)(=O)=O)O)CNC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21NO6S

>  <Major_Isotope_Mass>
319.108958

>  <ALogP>
0.8676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00743

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

>  <Precursor_InChIKey>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.1521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 1.732 2.5 0.0 0
M  V30 13 C 3.4641 2.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.598 3.0 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.4999 -1.366 0.0 0
M  V30 18 C -0.866 -0.9999 0.0 0
M  V30 19 C -0.4999 0.366 0.0 0
M  V30 20 O 2.598 4.0 0.0 0
M  V30 21 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju`r@EPQ`fR`BLddNbbRRfdRLyZjBBJjbEJ@@ !B|wbt^M]}bKwW@m]}_`A~O}\BbOsWo]^}_`CW@gx?bOq_JYTPuwwWoP

>  <Molecule Name>
BTM00744

>  <Molecule Name 2>
BTM00744

>  <InChI>
InChI=1S/C13H21NO6S/c1-13(2,3)14-7-12(20-21(17,18)19)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-16H,7-8H2,1-3H3,(H,17,18,19)

>  <InChiKey>
YTYWNZFSQOZMQQ-UHFFFAOYSA-N

>  <SMILES>
O(C(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21NO6S

>  <Major_Isotope_Mass>
319.108958

>  <ALogP>
0.8676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00744

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

>  <Precursor_InChIKey>
NDAUXUAQIAJITI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.1521

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 O 2.598 -1.9999 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 17 O 6.0621 0.9999 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 -3.0 0.0 0
M  V30 20 C 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 5.1961 -3.5 0.0 0
M  V30 23 O 6.9282 -3.5 0.0 0
M  V30 24 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@Z@BTdkQkAKUoPXfQQQSJJJMQSJJNZVjYjjjZ`@@ !B_dAH@i_|_dCHoU\}_dAH@gy_e?qH@i_|o`CHOTc|_e~H?Gy@rCuHOU_|ROsH?@

>  <Molecule Name>
BTM00745

>  <Molecule Name 2>
BTM00745

>  <InChI>
InChI=1S/C11H11BrO12/c12-2(1(7(16)17)8(18)19)10(22)24-11-5(15)3(13)4(14)6(23-11)9(20)21/h3-6,11,13-15H,(H,16,17)(H,18,19)(H,20,21)

>  <InChiKey>
XXBMBZPFRUOLDP-UHFFFAOYSA-N

>  <SMILES>
C(=C(C(=O)O)C(=O)O)(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11BrO12

>  <Major_Isotope_Mass>
413.943388

>  <ALogP>
-1.7967

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00745

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(C(=O)O)C(=O)O)(C(=O)O)Br

>  <Precursor_InChI>
InChI=1S/C5H3BrO6/c6-2(5(11)12)1(3(7)8)4(9)10/h(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9112

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 O 1.732 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4 CFG=2
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@Z@BTEIVkAKUoPXfQQQPqSFIQSJJNZVifjjjZ`@@ !B_e}WO\b}_e~W@d`B_e}~PLb}rKuWOT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@IH@`

>  <Molecule Name>
BTM00746

>  <Molecule Name 2>
BTM00746

>  <InChI>
InChI=1S/C11H11BrO12/c12-2(8(18)19)1(7(16)17)10(22)24-11-5(15)3(13)4(14)6(23-11)9(20)21/h3-6,11,13-15H,(H,16,17)(H,18,19)(H,20,21)

>  <InChiKey>
KSDFXYSYXGWXSQ-UHFFFAOYSA-N

>  <SMILES>
C(=C(C(=O)O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(C(=O)O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11BrO12

>  <Major_Isotope_Mass>
413.943388

>  <ALogP>
-1.7967

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00746

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(C(=O)O)C(=O)O)(C(=O)O)Br

>  <Precursor_InChI>
InChI=1S/C5H3BrO6/c6-2(5(11)12)1(3(7)8)4(9)10/h(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9112

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 O 6.0621 0.9999 0.0 0
M  V30 12 O 4.3301 -1.9999 0.0 0
M  V30 13 O 6.0621 -2.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~ar@JDdkQg^AbYEEELhhgJVjYi`@@ !B_`CW@h`B_`CW_Xa}_`CW@h`B_c?W@h`Buwu~O}\B

>  <Molecule Name>
BTM00747

>  <Molecule Name 2>
BTM00747

>  <InChI>
InChI=1S/C7H6BrNO7/c8-4(3(6(13)14)7(15)16)5(12)9-1-2(10)11/h1H2,(H,9,12)(H,10,11)(H,13,14)(H,15,16)

>  <InChiKey>
OZPQJJYXPQRIHY-UHFFFAOYSA-N

>  <SMILES>
C(=C(C(=O)O)C(=O)O)(C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6BrNO7

>  <Major_Isotope_Mass>
294.932764

>  <ALogP>
-0.8311

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00747

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(C(=O)O)C(=O)O)(C(=O)O)Br

>  <Precursor_InChI>
InChI=1S/C5H3BrO6/c6-2(5(11)12)1(3(7)8)4(9)10/h(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9112

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 O 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 5.1961 1.4999 0.0 0
M  V30 10 O 3.4641 1.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4 CFG=2
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~ar@MDhJRg^AbYEEECEJeJVifi`@@ !B_`CW@h`Buwu~@Gx@bGvH@m\B_c~H@ha}b@I~@Ha}

>  <Molecule Name>
BTM00748

>  <Molecule Name 2>
BTM00748

>  <InChI>
InChI=1S/C7H6BrNO7/c8-4(7(15)16)3(6(13)14)5(12)9-1-2(10)11/h1H2,(H,9,12)(H,10,11)(H,13,14)(H,15,16)

>  <InChiKey>
IQDICRZZOGRGDR-UHFFFAOYSA-N

>  <SMILES>
C(=C(C(=O)O)C(=O)NCC(O)=O)(C(=O)O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6BrNO7

>  <Major_Isotope_Mass>
294.932764

>  <ALogP>
-0.8311

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00748

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C(C(=O)O)C(=O)O)(C(=O)O)Br

>  <Precursor_InChI>
InChI=1S/C5H3BrO6/c6-2(5(11)12)1(3(7)8)4(9)10/h(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
VRNLRJORPBMXNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9112

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BZm{IZmADBbLbbbRbTJTtrbYHJXHJJfjih`@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?_c~woWz@bGwW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM00749

>  <Molecule Name 2>
BTM00749

>  <InChI>
InChI=1S/C13H12Cl2O8/c14-5-1-4(3-16)2-6(15)10(5)22-13-9(19)7(17)8(18)11(23-13)12(20)21/h1-3,7-9,11,13,17-19H,(H,20,21)

>  <InChiKey>
YUSPJYUQBIRERC-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O8

>  <Major_Isotope_Mass>
365.990923

>  <ALogP>
1.2308

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00749

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBt{\Hc``XcHhhdheHVfBBbVP@@ !B_g?p_[^}|Gq~_wy?|Kwpo[^}m{wTAxlG|Grw_@

>  <Molecule Name>
BTM00750

>  <Molecule Name 2>
BTM00750

>  <InChI>
InChI=1S/C7H4Cl2O5S/c8-5-1-4(3-10)2-6(9)7(5)14-15(11,12)13/h1-3H,(H,11,12,13)

>  <InChiKey>
WUIXDUXRLBQBQC-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OS(O)(=O)=O)C(Cl)=CC(=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4Cl2O5S

>  <Major_Isotope_Mass>
269.91565

>  <ALogP>
2.6402

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00750

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvRt\sW]xHa`PJHrJJJZIEJYQSYIQRsdijjjfifjfid@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?upI~O}]}bKwW@gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}\B

>  <Molecule Name>
BTM00751

>  <Molecule Name 2>
BTM00751

>  <InChI>
InChI=1S/C17H21Cl2N3O8S/c18-8-3-7(5-23)15(13(19)14(8)27)31-6-10(16(28)21-4-12(25)26)22-11(24)2-1-9(20)17(29)30/h3,5,8-10,15,27H,1-2,4,6,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
RSYFYASMSQZNLN-UHFFFAOYSA-N

>  <SMILES>
ClC1C(O)=C(Cl)C(C(=C1)C=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Cl2N3O8S

>  <Major_Isotope_Mass>
497.042641

>  <ALogP>
-1.6694

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00751

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(O)C(Cl)=CC(=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H

>  <Precursor_InChIKey>
LIYGCLJYTHRBQV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkYR[efu{WQJbejjjj@Bh@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~wt`BrKwHoT`BrKuH@`

>  <Molecule Name>
BTM00752

>  <Molecule Name 2>
BTM00752

>  <InChI>
InChI=1S/C13H16O8/c1-19-6-2-4-7(5-3-6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

>  <InChiKey>
OPHAIPSAIQWLKD-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
-0.1286

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00752

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

>  <Precursor_InChIKey>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklJ`HSBt@cIIChdliUZ`@h@@ !B|wbt^Hb}u{vH@ha}_`BH?H`B_`BH?Hb}

>  <Molecule Name>
BTM00753

>  <Molecule Name 2>
BTM00753

>  <InChI>
InChI=1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

>  <InChiKey>
IGTMFIJOUADBDC-UHFFFAOYSA-N

>  <SMILES>
COC1=CC=C(C=C1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O5S

>  <Major_Isotope_Mass>
204.009244

>  <ALogP>
1.2808

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00753

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

>  <Precursor_InChIKey>
NWVVVBRKAWDGAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -1.4999 0.0 0
M  V30 2 C 6.0621 -2.0 0.0 0
M  V30 3 S 6.9282 -1.4999 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 5.1961 -3.4999 0.0 0
M  V30 7 C 6.9282 -3.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 6.9282 -4.5 0.0 0
M  V30 10 C 7.7942 -3.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -5.0 0.0 0
M  V30 14 C 8.6602 -3.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 8.6602 -4.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 7.7942 1.0 0.0 0
M  V30 22 C 9.5262 -5.0 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 8.6602 1.5 0.0 0
M  V30 25 C 10.0262 -4.1339 0.0 0
M  V30 26 C 10.3923 -5.5 0.0 0
M  V30 27 C 9.0262 -5.866 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 8.6602 2.4999 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\ND@E@gjODck`XPHa@HrJIQZJIIQZYYJQJVVVQUSPTDpuUUMS@@@ !BW`BWOOABmuu^@L`CessHpbD?muu^@D`}RCvWOOABespaOux@muu^@L`CesrWOOABcH]KN{]]muu^@DD?esq^@K]]

>  <Molecule Name>
BTM00754

>  <Molecule Name 2>
BTM00754

>  <InChI>
InChI=1S/C22H30ClN3O7S/c1-22(2,3)13-6-4-12(5-7-13)18(30)19(23)34-11-15(20(31)25-10-17(28)29)26-16(27)9-8-14(24)21(32)33/h4-7,14-15,19H,8-11,24H2,1-3H3,(H,25,31)(H,26,27)(H,28,29)(H,32,33)

>  <InChiKey>
MADDWOGYAUOZAE-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(C(=O)C1=CC=C(C(C)(C)C)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30ClN3O7S

>  <Major_Isotope_Mass>
515.149299

>  <ALogP>
0.9656

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00754

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMCRQYHCDSXNLW-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(Cl)C(=O)C1=CC=C(C(C)(C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H14Cl2O/c1-12(2,3)9-6-4-8(5-7-9)10(15)11(13)14/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
VMCRQYHCDSXNLW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0421

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 1.732 -1.5 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 2.633 -1.9338 0.0 0
M  V30 6 C 0.831 -1.9338 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 C 2.8555 -2.9088 0.0 0
M  V30 9 C 3.366 -1.2537 0.0 0
M  V30 10 C 0.6085 -2.9088 0.0 0
M  V30 11 C 0.098 -1.2537 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 3.8111 -3.2035 0.0 0
M  V30 15 C 2.232 -3.6906 0.0 0
M  V30 16 C 4.3216 -1.5484 0.0 0
M  V30 17 C -0.347 -3.2035 0.0 0
M  V30 18 C 1.232 -3.6906 0.0 0
M  V30 19 C -0.8575 -1.5484 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 4.5441 -2.5233 0.0 0
M  V30 24 O 1.732 -4.5566 0.0 0
M  V30 25 C -1.08 -2.5233 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 O 2.598 3.9999 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 14 23
M  V30 23 1 15 24
M  V30 24 2 17 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 15 18
M  V30 32 1 16 23
M  V30 33 1 18 24
M  V30 34 1 19 25
M  V30 35 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolTA@@DL@MBnmckglbbbTTTTRbRbVLub\b|ZbzRFjVZj@JHHjHjZbH@@ !BVyQFpF?EAps@Qef__`CW_^Jp{F]oqTSKupHxCM\B@Jzml@BnVY}`fef_uwvTQNqg[|UDrtSKVyQYguf_

>  <Molecule Name>
BTM00755

>  <Molecule Name 2>
BTM00755

>  <InChI>
InChI=1S/C21H20N2O8/c24-13-14(25)18(20(27)28)31-19(15(13)26)22-21(29)23-11-7-3-1-5-9(11)16-17(30-16)10-6-2-4-8-12(10)23/h1-8,13-19,24-26H,(H,22,29)(H,27,28)

>  <InChiKey>
MSRCBOXNFCXEAO-UHFFFAOYSA-N

>  <SMILES>
C12C(C3=C(C=CC=C3)N(C4=C1C=CC=C4)C(NC5C(C(O)C(C(O5)C(O)=O)O)O)=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
0.3401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00755

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(C3=C(C=CC=C3)N(C4=C1C=CC=C4)C(N)=O)O2

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

>  <Precursor_InChIKey>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 9.0408 4.4008 0.0 0
M  V30 5 C 11.7437 4.4008 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 8.707 5.8632 0.0 0
M  V30 8 C 7.9412 3.3805 0.0 0
M  V30 9 O 12.9165 3.4655 0.0 0
M  V30 10 C 12.0775 5.8632 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 N 9.6423 7.0359 0.0 0
M  V30 14 C 7.2737 6.3053 0.0 0
M  V30 15 C 6.5079 3.8226 0.0 0
M  V30 16 C 11.1423 7.0359 0.0 0
M  V30 17 C 13.5607 6.0867 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 8.9914 8.3874 0.0 0
M  V30 22 C 6.1741 5.285 0.0 0
M  V30 23 C 11.6903 8.4322 0.0 0
M  V30 24 C 14.1087 7.483 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 O 9.8364 9.6267 0.0 0
M  V30 29 N 7.4956 8.4995 0.0 0
M  V30 30 C 13.1735 8.6558 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 2 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 21 29
M  V30 29 2 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 13 16
M  V30 40 1 15 22
M  V30 41 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enYZAH@ECLclQDamhTZVP@cIEDhhhhmDhedieLUUEKCOGJnkjjBj`BZ@ZXjZf`@@@ !Bx`?lZKLG@GzmLHZ_[ykbLOPG{F`?KkBmV|m[r}f_XIjmLJMgkSA~Ov~ZQLmDrs|n{F`?Kha}uwu`fjtpkSClZNqhOrx@DZtpOr{lZ@

>  <Molecule Name>
BTM00756

>  <Molecule Name 2>
BTM00756

>  <InChI>
InChI=1S/C25H29N5O8S/c26-15(24(36)37)9-10-19(31)29-16(23(35)28-11-20(32)33)12-39-22-14-6-2-4-8-18(14)30(25(27)38)17-7-3-1-5-13(17)21(22)34/h1-8,15-16,21-22,34H,9-12,26H2,(H2,27,38)(H,28,35)(H,29,31)(H,32,33)(H,36,37)

>  <InChiKey>
SZAVXYIVFSFTNW-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2=C(C=CC=C2)N(C3=C1C=CC=C3)C(N)=O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H29N5O8S

>  <Major_Isotope_Mass>
559.173684

>  <ALogP>
-0.6813

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00756

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(C3=C(C=CC=C3)N(C4=C1C=CC=C4)C(N)=O)O2

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)

>  <Precursor_InChIKey>
ZRWWEEVEIOGMMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 4.5 0.0 0
M  V30 2 C 0.866 4.0 0.0 0
M  V30 3 C 0.866 3.0 0.0 0
M  V30 4 C 1.732 4.5 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C 2.598 3.9999 0.0 0
M  V30 8 N 1.732 1.4999 0.0 0
M  V30 9 C 2.598 2.9999 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 15 18
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XAH@NO@lfemck`HcHhheChheD]DhieDpHyEuM@QDDCEUUSPP@@ !BbKvH?Kx?bKw~@Hb}bOr~O?x@r@Hw@ha}_dC^@H`B_c~W@ha}|@I~wxb}uwwp_X`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM00757

>  <Molecule Name 2>
BTM00757

>  <InChI>
InChI=1S/C20H20ClNO8/c1-9-11(21)6-4-8-12(9)22-13-7-3-2-5-10(13)19(28)30-20-16(25)14(23)15(24)17(29-20)18(26)27/h2-8,14-17,20,22-25H,1H3,(H,26,27)

>  <InChiKey>
UOKJMFLLHHYVOM-UHFFFAOYSA-N

>  <SMILES>
CC1=C(Cl)C=CC=C1NC2=C(C=CC=C2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>
1-O-[2-(3-Chloro-2-methylanilino)benzoyl]-beta-D-glucopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20ClNO8

>  <Major_Isotope_Mass>
437.087744

>  <ALogP>
2.597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00757

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YEZNLOUZAIOMLT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(Cl)C=CC=C1NC2=C(C=CC=C2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)

>  <Precursor_InChIKey>
YEZNLOUZAIOMLT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
261.0556

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 C 1.732 2.5 0.0 0
M  V30 7 C 4.3301 3.9999 0.0 0
M  V30 8 N 3.4641 1.4999 0.0 0
M  V30 9 C 4.3301 3.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 7 9
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Qb@NA|VhHcHhheChheD\hpShpDQA@qS@@@ !Bb@JH_Wx@b@I~Oxc|bKu~@H`BJGw~@Ox?R@KpPm^}RGv~PH`BRGw~Ox`B

>  <Molecule Name>
BTM00758

>  <Molecule Name 2>
BTM00758

>  <InChI>
InChI=1S/C16H15ClN2O3/c1-10-12(17)6-4-8-13(10)19-14-7-3-2-5-11(14)16(22)18-9-15(20)21/h2-8,19H,9H2,1H3,(H,18,22)(H,20,21)

>  <InChiKey>
VCIFXZMVIQNDMJ-UHFFFAOYSA-N

>  <SMILES>
CC1=C(Cl)C=CC=C1NC2=C(C=CC=C2)C(=O)NCC(O)=O

>  <Synomyms>
N-[2-(3-Chloro-2-methylanilino)benzoyl]glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15ClN2O3

>  <Major_Isotope_Mass>
318.07712

>  <ALogP>
3.5626

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00758

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YEZNLOUZAIOMLT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(Cl)C=CC=C1NC2=C(C=CC=C2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)

>  <Precursor_InChIKey>
YEZNLOUZAIOMLT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
261.0556

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAJ@BJuXIZmzBHrJJIJFEQJJYQLeGLDECUUUMD@@ !Bu{wW?Gx?_`CWo]^}b@KW?Gx?u{u~@M_|m{u~`M_|bOrw?M]}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM00759

>  <Molecule Name 2>
BTM00759

>  <InChI>
InChI=1S/C14H15ClO9/c1-22-10-5(3-2-4-6(10)15)13(21)24-14-9(18)7(16)8(17)11(23-14)12(19)20/h2-4,7-9,11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
RNDMULCFTNVSEL-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC)=C(C=CC1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15ClO9

>  <Major_Isotope_Mass>
362.04046

>  <ALogP>
0.5443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00759

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NKVUYEGKHRDEBB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(OC)=C(C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
NKVUYEGKHRDEBB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@MDT{pHcHhhdhXThrTDECTp@@ !BbOrHoWx@_c~H@h`Bu{vH_Wx@_c~H@ha}bOq~@Ha}

>  <Molecule Name>
BTM00760

>  <Molecule Name 2>
BTM00760

>  <InChI>
InChI=1S/C10H10ClNO4/c1-16-9-6(3-2-4-7(9)11)10(15)12-5-8(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
OCUYYKLARMINHZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC)=C(C=CC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10ClNO4

>  <Major_Isotope_Mass>
243.029835

>  <ALogP>
1.5099

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00760

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NKVUYEGKHRDEBB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(OC)=C(C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
NKVUYEGKHRDEBB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.0083

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0485 -0.4719 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 C 0.0 2.5 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C -1.732 1.4999 0.0 0
M  V30 11 C -0.866 2.9999 0.0 0
M  V30 12 C 0.8553 -2.0179 0.0 0
M  V30 13 C -1.2085 -2.1319 0.0 0
M  V30 14 C -2.0175 -0.7306 0.0 0
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 O 1.7316 -1.5362 0.0 0
M  V30 17 O 0.8344 -3.0177 0.0 0
M  V30 18 N -1.104 -1.1374 0.0 0
M  V30 19 C -2.1866 -2.3398 0.0 0
M  V30 20 C -2.6866 -1.4738 0.0 0
M  V30 21 C 1.6898 -3.5357 0.0 0
M  V30 22 C -0.3359 -0.6939 0.0 0
M  V30 23 O 1.6689 -4.5355 0.0 0
M  V30 24 C 2.5661 -3.0539 0.0 0
M  V30 25 C 2.5243 -5.0535 0.0 0
M  V30 26 O 2.587 -2.0542 0.0 0
M  V30 27 C 3.4215 -3.5719 0.0 0
M  V30 28 C 2.5034 -6.0533 0.0 0
M  V30 29 C 3.4006 -4.5717 0.0 0
M  V30 30 O 4.2978 -3.0901 0.0 0
M  V30 31 O 1.6271 -6.5351 0.0 0
M  V30 32 O 3.3588 -6.5713 0.0 0
M  V30 33 O 4.256 -5.0897 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 11 15
M  V30 34 1 14 18
M  V30 35 1 19 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXE@@H`DO@fikgo`\bbTTRTRtTQQfTTrbT\lbRrVNZ`hJajjjjihj@@@ !BWNi\iWxL_cM\zdOj{@VcAWxL_`rB\kYSBUMCziDLkEfkbWW]lmvB\gy?d_RlVTIrScNBleDLkEflV^MFPgIBl`

>  <Molecule Name>
BTM00761

>  <Molecule Name 2>
BTM00761

>  <InChI>
InChI=1S/C22H27NO10/c1-23-11-7-8-12(23)14(13(9-11)31-20(29)10-5-3-2-4-6-10)21(30)33-22-17(26)15(24)16(25)18(32-22)19(27)28/h2-6,11-18,22,24-26H,7-9H2,1H3,(H,27,28)

>  <InChiKey>
GFWPBXJRVCZSRN-UHFFFAOYSA-N

>  <SMILES>
C12CC(C(C(CC1)N2C)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)OC(=O)C=4C=CC=CC4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H27NO10

>  <Major_Isotope_Mass>
465.163496

>  <ALogP>
-1.494

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00761

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
192596

>  <Precursor_SMILE>
C12CC(C(C(CC1)N2C)C(O)=O)OC(=O)C=3C=CC=CC3

>  <Precursor_InChI>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
GVGYEFKIHJTNQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.1314

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.1245 -2.9631 0.0 0
M  V30 2 C 6.1036 -1.9633 0.0 0
M  V30 3 O 5.2273 -1.4815 0.0 0
M  V30 4 C 6.9589 -1.4453 0.0 0
M  V30 5 C 5.2075 -0.5377 0.0 0
M  V30 6 C 6.938 -0.4455 0.0 0
M  V30 7 C 7.8352 -1.9271 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.0617 0.0362 0.0 0
M  V30 10 C 7.7934 0.0724 0.0 0
M  V30 11 C 8.6906 -1.4091 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 4.3586 1.3634 0.0 0
M  V30 14 C 5.9763 1.3973 0.0 0
M  V30 15 C 8.6697 -0.4093 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 N 5.1797 0.7927 0.0 0
M  V30 19 C 4.6477 2.3207 0.0 0
M  V30 20 C 5.6474 2.3417 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 5.1983 -0.0938 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 11 15
M  V30 26 1 14 18
M  V30 27 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{QP@@q@cwQyEDhhdhehhbchiuhiruAPUCUULT@@ !BWNi\iWxL_cM\zdOj{@VcAWxL_`rB\kYSBUMCziDLkEfkbWW]lmvB\gy?kEgNLxIr

>  <Molecule Name>
BTM00762

>  <Molecule Name 2>
BTM00762

>  <InChI>
InChI=1S/C18H22N2O5/c1-20-12-7-8-13(20)16(17(23)19-10-15(21)22)14(9-12)25-18(24)11-5-3-2-4-6-11/h2-6,12-14,16H,7-10H2,1H3,(H,19,23)(H,21,22)

>  <InChiKey>
RQHKCQPQNFSOLH-UHFFFAOYSA-N

>  <SMILES>
C12CC(C(C(CC1)N2C)C(=O)NCC(O)=O)OC(=O)C=3C=CC=CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N2O5

>  <Major_Isotope_Mass>
346.152872

>  <ALogP>
-0.5284

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00762

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
192596

>  <Precursor_SMILE>
C12CC(C(C(CC1)N2C)C(O)=O)OC(=O)C=3C=CC=CC3

>  <Precursor_InChI>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
GVGYEFKIHJTNQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.1314

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.866 -2.9999 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 C -0.866 -2.0 0.0 0
M  V30 13 O -0.866 0.9999 0.0 0
M  V30 14 C -1.732 -0.5 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C -0.866 -3.0 0.0 0
M  V30 17 C -1.732 -1.5 0.0 0
M  V30 18 O -2.598 0.0 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 O 0.0 -3.5 0.0 0
M  V30 21 O -1.732 -3.5 0.0 0
M  V30 22 O -2.598 -2.0 0.0 0
M  V30 23 C 2.732 -4.5 0.0 0
M  V30 24 C 1.732 -5.5 0.0 0
M  V30 25 C 0.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 11 15
M  V30 26 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@H@@HxZNRuRYYeV^ugiSkAZ`hJbjZjH@@ !Bb@I~@Ha}u?rh@`D?m{u~`@b]BIwW@hc|m?pAO}]}_hA~@Ha}_c?W@m_|_c}JDD@i

>  <Molecule Name>
BTM00763

>  <Molecule Name 2>
BTM00763

>  <InChI>
InChI=1S/C17H22O8/c1-17(2,3)9-6-4-8(5-7-9)15(23)25-16-12(20)10(18)11(19)13(24-16)14(21)22/h4-7,10-13,16,18-20H,1-3H3,(H,21,22)

>  <InChiKey>
KUTPJCGCXFPHNA-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)C(C)(C)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O8

>  <Major_Isotope_Mass>
354.131468

>  <ALogP>
1.0419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00763

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

>  <Precursor_InChIKey>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.0993

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 4.3301 -3.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 3.4641 -3.5 0.0 0
M  V30 14 C 3.4641 -4.5 0.0 0
M  V30 15 C 4.4641 -4.5 0.0 0
M  V30 16 C 3.4641 -5.5 0.0 0
M  V30 17 C 2.4641 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqa`@D@UkHheDdhjiIFZ``Xj`@@ !BW_@|rC}^@DE}YqupOLa_?e?~W_@@PQupOuxCe|?rIl@

>  <Molecule Name>
BTM00764

>  <Molecule Name 2>
BTM00764

>  <InChI>
InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)

>  <InChiKey>
DGHGSRKOCYEOSW-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)C(C)(C)C)NCC(O)=O

>  <Synomyms>
N-(4-tert-Butylbenzoyl)glycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO3

>  <Major_Isotope_Mass>
235.120843

>  <ALogP>
2.0075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00764

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)

>  <Precursor_InChIKey>
KDVYCTOWXSLNNI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.0993

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.5 0.0 0
M  V30 2 C 6.9282 4.5 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 8.6602 4.4999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 C 9.5262 2.9999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 10.3923 2.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopq@KQVEHygnBHdDYDhhdllheEMdeEKNBhBBjjYjijX@@ !BbKu~Oxb}u{u~Oxc|_c?WoXb}_c~H?Hb}bOq~Oxb}uwvHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM00765

>  <Molecule Name 2>
BTM00765

>  <InChI>
InChI=1S/C19H26ClN3O6S/c1-11-2-3-12(7-20)13(6-11)9-30-10-15(18(27)22-8-17(25)26)23-16(24)5-4-14(21)19(28)29/h2-3,6,14-15H,4-5,7-10,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
HSPKMPJJHGQBQQ-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C=CC(=C1)C)CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26ClN3O6S

>  <Major_Isotope_Mass>
459.123084

>  <ALogP>
0.106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00765

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQDNYZRXYYFVAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC1=C(C=CC(=C1)C)CCl

>  <Precursor_InChI>
InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,5-6H2,1H3

>  <Precursor_InChIKey>
DQDNYZRXYYFVAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0159

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.5 0.0 0
M  V30 2 C 6.9282 4.5 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 8.6602 4.4999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 C 9.5262 2.9999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 10.3923 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopq@KQVEHygnBHdDYDhhdelheEMdeEKNBhBBjjYjijX@@ !Bu{u~O}]}bKu~O}\B_c~Ho]^}bKwW@m^}u?q~O}^}bKwWoWx?upI~O}^}u{wW@m_|_c}~@M^}_c?W@`

>  <Molecule Name>
BTM00766

>  <Molecule Name 2>
BTM00766

>  <InChI>
InChI=1S/C19H26ClN3O6S/c1-11-2-3-12(13(6-11)7-20)9-30-10-15(18(27)22-8-17(25)26)23-16(24)5-4-14(21)19(28)29/h2-3,6,14-15H,4-5,7-10,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
BTSKJNORJSTYSN-UHFFFAOYSA-N

>  <SMILES>
ClCC1=C(C=CC(=C1)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26ClN3O6S

>  <Major_Isotope_Mass>
459.123084

>  <ALogP>
0.106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00766

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQDNYZRXYYFVAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC1=C(C=CC(=C1)C)CCl

>  <Precursor_InChI>
InChI=1S/C9H10Cl2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,5-6H2,1H3

>  <Precursor_InChIKey>
DQDNYZRXYYFVAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0159

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -5.1961 1.5 0.0 0
M  V30 22 O -4.3301 -2.9999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkEkdTtRbfRttRRHeIruUUU@PMP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CWoWx@b@KW?H`B_`@

>  <Molecule Name>
BTM00767

>  <Molecule Name 2>
BTM00767

>  <InChI>
InChI=1S/C14H16O9/c1-21-7-3-2-6(5-15)8(4-7)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
IQYBBTBPDOXMFH-UHFFFAOYSA-N

>  <SMILES>
O=CC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.2418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00767

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZUODJNEIXSNEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CC1=C(O)C=C(OC)C=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

>  <Precursor_InChIKey>
WZUODJNEIXSNEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -2.598 2.25 0.0 0
M  V30 14 O -1.299 -4.4999 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBNpBLddNbbRQWUj@`Z@@ !BraA@J]_|_c}~@M\Bb@I~@M]}_`BH?M\BbOq~@@

>  <Molecule Name>
BTM00768

>  <Molecule Name 2>
BTM00768

>  <InChI>
InChI=1S/C8H8O6S/c1-13-7-3-2-6(5-9)8(4-7)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

>  <InChiKey>
RUODZHVMHNSTTA-UHFFFAOYSA-N

>  <SMILES>
O=CC1=C(OS(O)(=O)=O)C=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
1.1676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00768

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZUODJNEIXSNEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CC1=C(O)C=C(OC)C=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

>  <Precursor_InChIKey>
WZUODJNEIXSNEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@K@JLEkpXiAbHbLQFQRFYQJJYQF]UMUUTu@@@ !B_`AJDD@iu?sWoWx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00769

>  <Molecule Name 2>
BTM00769

>  <InChI>
InChI=1S/C8H9BrCl2O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

>  <InChiKey>
FPUKEOPNWGJQDA-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(Br)(Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9BrCl2O8

>  <Major_Isotope_Mass>
381.885785

>  <ALogP>
-0.15

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00769

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSWVFEQKZFUULO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(Br)(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
XSWVFEQKZFUULO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.8536

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8301 0.866 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 Cl 5.1961 0.4999 0.0 0
M  V30 4 Cl 4.8301 -0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLpFjUCDRHrHrJPsIRjZf@@ !Buwvt^?M{u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM00770

>  <Molecule Name 2>
BTM00770

>  <InChI>
InChI=1S/C4H4BrCl2NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

>  <InChiKey>
WIVDWMJTJVSLFC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(Br)(Cl)Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H4BrCl2NO3

>  <Major_Isotope_Mass>
262.87516

>  <ALogP>
0.8156

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00770

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSWVFEQKZFUULO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(Br)(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
XSWVFEQKZFUULO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.8536

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 4.4999 0.0 0
M  V30 2 C 7.7942 3.7499 0.0 0
M  V30 3 C 7.7942 2.2499 0.0 0
M  V30 4 C 9.0932 4.4999 0.0 0
M  V30 5 N 6.4951 1.4999 0.0 0
M  V30 6 C 9.0932 1.4999 0.0 0
M  V30 7 C 10.3923 3.75 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 Cl 9.0932 0.0 0.0 0
M  V30 10 C 10.3923 2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 6.4951 -3.0 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 O 2.598 -2.25 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 O -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 O 1.299 -3.0 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -3.8971 0.0 0.0 0
M  V30 27 C -2.598 -2.2499 0.0 0
M  V30 28 O -1.299 -4.4999 0.0 0
M  V30 29 O -3.8971 1.5 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 10
M  V30 32 1 15 16
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXAD@BHdbnmckg`H`RHrJJIJZFIHsJIQSJIbQspYZBB`BBZjjihH@@ !BbOs~@Hb}u?rH?Hc|uww~@Hb}epH~Ou\}_`@ww_y_u?sWoWx@u?rwoWz@u?rH?K_|u{u~`Gx@_c?W@m_|

>  <Molecule Name>
BTM00771

>  <Molecule Name 2>
BTM00771

>  <InChI>
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)

>  <InChiKey>
JXIKYYSIYCILNG-UHFFFAOYSA-N

>  <SMILES>
N(C=1C(Cl)=CC=CC1Cl)C2=C(CC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H19Cl2NO8

>  <Major_Isotope_Mass>
471.048772

>  <ALogP>
2.9281

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00771

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C=1C(Cl)=CC=CC1Cl)C2=C(CC(O)=O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

>  <Precursor_InChIKey>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.0166

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 10.3923 2.25 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 N 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 Cl 11.6913 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.7499 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 10.3923 -2.2499 0.0 0
M  V30 16 C 9.0932 -2.9999 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 O 5.1961 -2.25 0.0 0
M  V30 19 N 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 7 10
M  V30 24 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQa@BIcUhH`TQdTTRTtLRQfRcIN}AAPAAMS@@@ !B?M]}upA~Ow{|u?sWo]^}upA~W{y|U{vWoXc}exIWO{z}bGuWO{y}U?sWO{x

>  <Molecule Name>
BTM00772

>  <Molecule Name 2>
BTM00772

>  <InChI>
InChI=1S/C16H14Cl2N2O3/c17-11-5-3-6-12(18)16(11)20-13-7-2-1-4-10(13)8-14(21)19-9-15(22)23/h1-7,20H,8-9H2,(H,19,21)(H,22,23)

>  <InChiKey>
UDVCVYPCPDIUJA-UHFFFAOYSA-N

>  <SMILES>
N(C=1C(Cl)=CC=CC1Cl)C2=C(CC(=O)NCC(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14Cl2N2O3

>  <Major_Isotope_Mass>
352.038148

>  <ALogP>
3.8937

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00772

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C=1C(Cl)=CC=CC1Cl)C2=C(CC(O)=O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

>  <Precursor_InChIKey>
DCOPUUMXTXDBNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.0166

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@J@B\UZJ\eADILswrs[KANCAAEUUSQ@@@ !B_`@w_@`BMsu~@Gx@uwpH@c\}?g?W@c^}_`Bw_Wx?upHw@`b}M{twoP

>  <Molecule Name>
BTM00773

>  <Molecule Name 2>
BTM00773

>  <InChI>
InChI=1S/C12H13ClO8/c13-4-2-1-3-5(6(4)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,14-17H,(H,18,19)

>  <InChiKey>
CBODVFGFDAXNQR-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13ClO8

>  <Major_Isotope_Mass>
320.029895

>  <ALogP>
0.5396

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00773

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.9978

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 10
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@J@BBUZJ\eADYEEDeMBhieDrS`pPTUUTtP@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?m{u~`M_|bOrw?M^}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM00774

>  <Molecule Name 2>
BTM00774

>  <InChI>
InChI=1S/C12H13ClO8/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12,14-17H,(H,18,19)

>  <InChiKey>
QTHFGIVNXYPLIU-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13ClO8

>  <Major_Isotope_Mass>
320.029895

>  <ALogP>
0.5396

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00774

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.9978

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deTD`BxHaIf^vFBBH@@ !B_g?po[^}|Kq~_wy?|GvwoWy?

>  <Molecule Name>
BTM00775

>  <Molecule Name 2>
BTM00775

>  <InChI>
InChI=1S/C7H7ClO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3

>  <InChiKey>
TZALXFCHDRHZMO-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(O)=C(OC)C=CC1

>  <Synomyms>
Phenol, 2-chloro-6-methoxy-

>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7ClO2

>  <Major_Isotope_Mass>
158.013457

>  <ALogP>
2.5928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00775

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0211

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(O)=C(O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

>  <Precursor_InChIKey>
GQKDZDYQXPOXEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.9978

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O 6.0621 3.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 6.0621 4.0 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 16
M  V30 31 1 14 17
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PE@@@AMHljemcklbbbbbTRQtrTRftRge`STsPAAAAUUUMA@@@ !B_c?WoXa}u?q~Owx?bOq~@M^}u{wWoXa}bGwW?Gx?bOrwoWz@bGwW?Hc|m?rH@m^}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM00776

>  <Molecule Name 2>
BTM00776

>  <InChI>
InChI=1S/C20H20O10/c1-28-9-6-7-10(12(21)8-9)14(22)11-4-2-3-5-13(11)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h2-8,15-18,20-21,23-25H,1H3,(H,26,27)

>  <InChiKey>
CYDIJMPJMPOZCW-UHFFFAOYSA-N

>  <SMILES>
C(C=1C(=CC(=CC1)OC)O)(C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O10

>  <Major_Isotope_Mass>
420.105647

>  <ALogP>
1.0082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00776

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C(=CC(=CC1)OC)O)(C2=C(O)C=CC=C2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

>  <Precursor_InChIKey>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O 2.598 -2.9999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 3.4641 -3.4999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 16
M  V30 31 1 14 17
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PE@@@AMHljemcklbbbbbTRQtVTRftRge`STsPAAAAUUUMA@@@ !B_c?WoXa}u?q~Owx?bOq~@M^}u{wWoXa}bGwW?Gx?bOrwoWz@u{wW?Hc|m?q~O}]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM00777

>  <Molecule Name 2>
BTM00777

>  <InChI>
InChI=1S/C20H20O10/c1-28-9-6-7-11(14(22)10-4-2-3-5-12(10)21)13(8-9)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h2-8,15-18,20-21,23-25H,1H3,(H,26,27)

>  <InChiKey>
RSKMSTUYRVTNGV-UHFFFAOYSA-N

>  <SMILES>
C(C=1C(=CC(=CC1)OC)OC2OC(C(O)C(O)C2O)C(O)=O)(C3=C(O)C=CC=C3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O10

>  <Major_Isotope_Mass>
420.105647

>  <ALogP>
1.0082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00777

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C(=CC(=CC1)OC)O)(C2=C(O)C=CC=C2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

>  <Precursor_InChIKey>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 C -2.598 1.0 0.0 0
M  V30 17 O -0.866 3.0 0.0 0
M  V30 18 C -2.598 3.0 0.0 0
M  V30 19 C -3.4641 1.5 0.0 0
M  V30 20 C -3.4641 2.5 0.0 0
M  V30 21 O -4.3301 3.0 0.0 0
M  V30 22 C -5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 11 14
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ar@HHpSPR`BLddNbbTQfbvRkIrmPPLA@T@@@ !BPA[JK}]}_`CW?M]}_`A~O}_|u?sWoXb}_`A~Ox`Bu{vH_Xa}bOrHoXc|

>  <Molecule Name>
BTM00778

>  <Molecule Name 2>
BTM00778

>  <InChI>
InChI=1S/C14H12O7S/c1-20-9-6-7-10(12(15)8-9)14(16)11-4-2-3-5-13(11)21-22(17,18)19/h2-8,15H,1H3,(H,17,18,19)

>  <InChiKey>
FZSFLVPCBZNHKW-UHFFFAOYSA-N

>  <SMILES>
C(C=1C(=CC(=CC1)OC)O)(C2=C(OS(O)(=O)=O)C=CC=C2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O7S

>  <Major_Isotope_Mass>
324.030374

>  <ALogP>
2.4176

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00778

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C(=CC(=CC1)OC)O)(C2=C(O)C=CC=C2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

>  <Precursor_InChIKey>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 O -0.866 3.0 0.0 0
M  V30 20 C -2.598 3.0 0.0 0
M  V30 21 C -3.4641 1.5 0.0 0
M  V30 22 C -3.4641 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 20 22
M  V30 22 1 11 14
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ar@HHpSSd`BLddNbbTRtrbJkEjmPPLPT@@@@ !BPA[JKwx@u{vH@gx@bGwW@h`Bb@KWoWx@bGvHoX`BupJH@hb}_`A~@M\B

>  <Molecule Name>
BTM00779

>  <Molecule Name 2>
BTM00779

>  <InChI>
InChI=1S/C14H12O7S/c1-20-9-6-7-11(13(8-9)21-22(17,18)19)14(16)10-4-2-3-5-12(10)15/h2-8,15H,1H3,(H,17,18,19)

>  <InChiKey>
NVQVRVPDZGTJKV-UHFFFAOYSA-N

>  <SMILES>
C(C=1C(=CC(=CC1)OC)OS(O)(=O)=O)(C2=C(O)C=CC=C2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O7S

>  <Major_Isotope_Mass>
324.030374

>  <ALogP>
2.4176

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00779

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C(=CC(=CC1)OC)O)(C2=C(O)C=CC=C2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3

>  <Precursor_InChIKey>
MEZZCSHVIGVWFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0735

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Br -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 1.732 4.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@BJu{IZmAbBqLbbbRbTJTtrbYHJXHJJjjih`@@ !BbGvH@gx?_`BH_Xa}u?rH@gx?_c~woWz@bGwW?Hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM00780

>  <Molecule Name 2>
BTM00780

>  <InChI>
InChI=1S/C13H14Br2O8/c1-21-4-2-5(14)10(6(15)3-4)22-13-9(18)7(16)8(17)11(23-13)12(19)20/h2-3,7-9,11,13,16-18H,1H3,(H,19,20)

>  <InChiKey>
OTYFXRGKPUIQLU-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(OC)=CC(Br)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Br2O8

>  <Major_Isotope_Mass>
455.905542

>  <ALogP>
1.623

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00780

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(OC)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C7H6Br2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

>  <Precursor_InChIKey>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.8734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Br 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|JpBWSlLS``\SHhhdheHVfBBbV`@@ !BbOq~@Hb}u?rH?Hc|u{u~@Ha}bGvt^?M{u?rH@`

>  <Molecule Name>
BTM00781

>  <Molecule Name 2>
BTM00781

>  <InChI>
InChI=1S/C7H6Br2O5S/c1-13-4-2-5(8)7(6(9)3-4)14-15(10,11)12/h2-3H,1H3,(H,10,11,12)

>  <InChiKey>
TWJISQXXJJUARX-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(OC)=CC(Br)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6Br2O5S

>  <Major_Isotope_Mass>
359.830268

>  <ALogP>
3.0324

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00781

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(OC)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C7H6Br2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

>  <Precursor_InChIKey>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.8734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 O 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 12.9903 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopI@KQVRPTcf^xLS`QdTTVbVVbTTvRTTlXJBBJjifjfi`@@ !B__A?_osp?[^}|Kwp_wy||Kspo[^}|G}~o[^}|G}~_OA?_owp?[_}|G}~_wz}m{vwo_A|mw}~o_B}mp

>  <Molecule Name>
BTM00782

>  <Molecule Name 2>
BTM00782

>  <InChI>
InChI=1S/C17H22BrN3O8S/c1-29-8-4-9(18)15(25)12(5-8)30-7-11(16(26)20-6-14(23)24)21-13(22)3-2-10(19)17(27)28/h4-5,10-11,25H,2-3,6-7,19H2,1H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
BMYIPQWYQMHGNA-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(OC)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22BrN3O8S

>  <Major_Isotope_Mass>
507.031098

>  <ALogP>
-0.2678

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00782

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(OC)=CC(Br)=C1O

>  <Precursor_InChI>
InChI=1S/C7H6Br2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

>  <Precursor_InChIKey>
SGIZMXOUTHAIAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.8734

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 N 4.3301 -1.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 C 6.0621 -2.9999 0.0 0
M  V30 24 C 6.9282 -1.4999 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 29 O 5.1961 -3.4999 0.0 0
M  V30 30 O 6.9282 -3.4999 0.0 0
M  V30 31 C 6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 1 7 10
M  V30 32 1 17 21
M  V30 33 1 25 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXIH@EBMOJiemck`HaIfYWmYfvV^VI@baghHJJjhJhFfB@@@ !BUsu~Wu\BrKuWOU\}_dAH@e\BepJ~@L`}UsuH@gy_bOsg@ky__dCHOT`}odBWwS^]U?qH?Dc|RHJW?@F_

>  <Molecule Name>
BTM00783

>  <Molecule Name 2>
BTM00783

>  <InChI>
InChI=1S/C20H20ClNO9/c1-8-10(22-11-5-3-2-4-9(11)18(26)27)6-7-12(13(8)21)30-20-16(25)14(23)15(24)17(31-20)19(28)29/h2-7,14-17,20,22-25H,1H3,(H,26,27)(H,28,29)

>  <InChiKey>
QENRSXFKHJYTQV-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20ClNO9

>  <Major_Isotope_Mass>
453.082659

>  <ALogP>
2.457

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00783

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C14H12ClNO3/c1-8-10(6-7-12(17)13(8)15)16-11-5-3-2-4-9(11)14(18)19/h2-7,16-17H,1H3,(H,18,19)

>  <Precursor_InChIKey>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.0505

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 1.732 4.5 0.0 0
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 O 1.732 5.5 0.0 0
M  V30 6 C 0.866 3.9999 0.0 0
M  V30 7 C 1.732 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 0.866 3.0 0.0 0
M  V30 10 N 1.732 1.4999 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 3.4641 1.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 9
M  V30 32 1 16 19
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXIH@IB@hbnmckg`HcHhhidUEDhcheELhfAODaehHHhHFJjjf``@@ !B?`CW@hc|uww~@Ox@bKvH?Hc|?`CH@c\BbGu~PMx@b@I~Oy\BbGwp?G{_bKwW__A}b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM00784

>  <Molecule Name 2>
BTM00784

>  <InChI>
InChI=1S/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)

>  <InChiKey>
PZKAQECJZQGQBZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(=C(NC=2C(=CC=CC2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20ClNO9

>  <Major_Isotope_Mass>
453.082659

>  <ALogP>
2.457

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00784

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C14H12ClNO3/c1-8-10(6-7-12(17)13(8)15)16-11-5-3-2-4-9(11)14(18)19/h2-7,16-17H,1H3,(H,18,19)

>  <Precursor_InChIKey>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.0505

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.7499 0.0 0
M  V30 2 C 6.4951 5.9999 0.0 0
M  V30 3 C 5.1961 6.75 0.0 0
M  V30 4 C 6.4951 4.5 0.0 0
M  V30 5 O 5.1961 8.25 0.0 0
M  V30 6 C 3.8971 6.0 0.0 0
M  V30 7 C 5.1961 3.75 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 C 3.8971 4.5 0.0 0
M  V30 10 N 5.1961 2.2499 0.0 0
M  V30 11 C 6.4951 1.5 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 7.7942 -0.7499 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 O 5.1961 -2.25 0.0 0
M  V30 18 N 3.8971 0.0 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 24 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPR@IQHFkPQFQQQSHjJIQGJLEyLDDTDCEL@@@ !Bwc|HwU_}RKs^O}x?MxIW?U_}wc|Wo_A]MpH~W?x??`AW_T`}MpIW_[x?MpH

>  <Molecule Name>
BTM00785

>  <Molecule Name 2>
BTM00785

>  <InChI>
InChI=1S/C16H15ClN2O4/c1-9-11(6-7-13(20)15(9)17)19-12-5-3-2-4-10(12)16(23)18-8-14(21)22/h2-7,19-20H,8H2,1H3,(H,18,23)(H,21,22)

>  <InChiKey>
IRIXLUOEQBBNCY-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(=C(NC=2C(=CC=CC2)C(=O)NCC(O)=O)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15ClN2O4

>  <Major_Isotope_Mass>
334.072035

>  <ALogP>
3.4226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00785

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(=C(NC=2C(=CC=CC2)C(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C14H12ClNO3/c1-8-10(6-7-12(17)13(8)15)16-11-5-3-2-4-9(11)14(18)19/h2-7,16-17H,1H3,(H,18,19)

>  <Precursor_InChIKey>
VRNDVGVAHVCCCU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.0505

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BZlxIZmzCDEDYEEDeDhXeCLhfRcfBBbijjfb@@ !B_dAH@i_|rKu~`Gz@R@IH@i_|e?r~@L`}_dAWOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00786

>  <Molecule Name 2>
BTM00786

>  <InChI>
InChI=1S/C13H12BrClO9/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
CAIAWUNAZXONKT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)Br)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12BrClO9

>  <Major_Isotope_Mass>
425.935322

>  <ALogP>
0.7869

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00786

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 Cl 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzCDyDYEEEhcLheELhfBcfBBIjjjfb@@ !BrKu~Wt`BUsuHoTb}_e}H@d`B_dCHoT`Bo`CHOTc|_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM00787

>  <Molecule Name 2>
BTM00787

>  <InChI>
InChI=1S/C13H12BrClO9/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
MEDNFCPRCQPUGH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12BrClO9

>  <Major_Isotope_Mass>
425.935322

>  <ALogP>
0.7869

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00787

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@s@BZMYw`Xg@`TQdTTRTRdLYJBBbVX@@ !BbGu~Ox`BuwvH_Xa}upI~Ox`BbOss^KQxuwu~@Hb}

>  <Molecule Name>
BTM00788

>  <Molecule Name 2>
BTM00788

>  <InChI>
InChI=1S/C7H4BrClO6S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2H,(H,10,11)(H,12,13,14)

>  <InChiKey>
XSNRTWARJHQAMJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Cl)OS(O)(=O)=O)Br)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H4BrClO6S

>  <Major_Isotope_Mass>
329.860049

>  <ALogP>
2.1963

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00788

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 10.3923 2.2499 0.0 0
M  V30 6 C 7.7942 2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 Cl 7.7942 3.7499 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 N 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pLSdQdTTVbLrTXJBBIjX@@ !Bu?q~@M^}bOsW?M\B_`CW_]]}_c?W?M]}upI~@M]}

>  <Molecule Name>
BTM00789

>  <Molecule Name 2>
BTM00789

>  <InChI>
InChI=1S/C9H7BrClNO4/c10-5-1-4(2-6(11)8(5)15)9(16)12-3-7(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
YAEXYKFKVVEXJZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7BrClNO4

>  <Major_Isotope_Mass>
306.924697

>  <ALogP>
1.7525

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00789

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=C(C(=C1)Cl)O)Br)O

>  <Precursor_InChI>
InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
GZPRKIIWTPCKMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9032

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6455 -0.0932 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.3147 -0.8364 0.0 0
M  V30 4 N 1.8365 -1.4945 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 2.8147 -1.7024 0.0 0
M  V30 7 C 4.3147 -0.8364 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.3147 -2.5684 0.0 0
M  V30 10 C 4.8147 -1.7024 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 4.3147 -2.5684 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 4 6
M  V30 23 1 10 13
M  V30 24 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcPr@LDTyNRu@DISMjsmvsbdc^cSAAQUTuD@@ !BD|]`iRsGOwy~Oxc|_XbH_Xa}?H`?_h`BoXa}u{vH?H`?_c}~@Gz}bGvH

>  <Molecule Name>
BTM00790

>  <Molecule Name 2>
BTM00790

>  <InChI>
InChI=1S/C13H14N2O6S/c16-7-8(17)10(12(19)20)21-11(9(7)18)15-13-14-5-3-1-2-4-6(5)22-13/h1-4,7-11,16-18H,(H,14,15)(H,19,20)

>  <InChiKey>
DJMLCKWLYPZAMH-UHFFFAOYSA-N

>  <SMILES>
N(C1=NC2=C(C=CC=C2)S1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O6S

>  <Major_Isotope_Mass>
326.057257

>  <ALogP>
0.0836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00790

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHGULLIUJBCTEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=NC2=C(C=CC=C2)S1

>  <Precursor_InChI>
InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)

>  <Precursor_InChIKey>
UHGULLIUJBCTEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0251

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 O 0.0 -1.4999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 C 4.3301 -1.9999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C -1.732 -3.4999 0.0 0
M  V30 21 O -1.732 -0.5 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 23 C -1.732 -4.4999 0.0 0
M  V30 24 C -2.598 -2.9999 0.0 0
M  V30 25 O -3.4641 -1.4999 0.0 0
M  V30 26 O -0.866 -4.9999 0.0 0
M  V30 27 O -2.598 -4.9999 0.0 0
M  V30 28 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 12 16
M  V30 29 1 14 17
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@HeDhykwdTRbbbRRvaTTrbuzpZ}Z`B@HJjjZB@@ !B_`CW?H`Bu{vH_Wx@_c?W?Gx?b@JH@m^}u{vH_Wx@u?sp@g{_bKwW__A}b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM00791

>  <Molecule Name 2>
BTM00791

>  <InChI>
InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)27-12-9-5-4-8-11(12)18(25)26-10-6-2-1-3-7-10/h1-9,13-16,19-22H,(H,23,24)

>  <InChiKey>
PSYAOKVUFJVCAN-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C(=O)OC3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
1.4565

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00791

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQBAKBUEJOMQEX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H

>  <Precursor_InChIKey>
ZQBAKBUEJOMQEX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvrT\sW]xH``QjHrJJJISKZYQSYIQRsbijZZjifjfid@@ !B_c~Ho]^}bOq~O}_|_c~HoXa}u{wW_Xc|_c~HoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00792

>  <Molecule Name 2>
BTM00792

>  <InChI>
InChI=1S/C17H19Cl2N3O8S/c1-6-11(18)14(27)12(19)15(13(6)26)31-5-8(16(28)21-4-10(24)25)22-9(23)3-2-7(20)17(29)30/h7-8H,2-5,20H2,1H3,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
CFVSXLFDJHSNRF-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=O)C(=C(Cl)C1=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H19Cl2N3O8S

>  <Major_Isotope_Mass>
495.026991

>  <ALogP>
-1.5211

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00792

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNBZSYCVGHQSMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)C=C(Cl)C1=O)C

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3

>  <Precursor_InChIKey>
GNBZSYCVGHQSMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopK@GIvrT\sW]xH``QjHrJJJISKZYQSYIQRsbhHbbjifjfi`@@ !B_c~Ho]^}bOq~O}_|_c~HoXa}u{wW_Xc|_c~HoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM00793

>  <Molecule Name 2>
BTM00793

>  <InChI>
InChI=1S/C17H21Cl2N3O8S/c1-6-11(18)14(27)12(19)15(13(6)26)31-5-8(16(28)21-4-10(24)25)22-9(23)3-2-7(20)17(29)30/h7-8,26-27H,2-5,20H2,1H3,(H,21,28)(H,22,23)(H,24,25)(H,29,30)

>  <InChiKey>
STURUXIGOZWKQB-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(O)=C(C(Cl)=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21Cl2N3O8S

>  <Major_Isotope_Mass>
497.042641

>  <ALogP>
0.6752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00793

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNBZSYCVGHQSMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=O)C=C(Cl)C1=O)C

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,1H3

>  <Precursor_InChIKey>
GNBZSYCVGHQSMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 S 5.1961 1.5 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O 5.6961 0.6339 0.0 0
M  V30 14 O 4.6961 2.366 0.0 0
M  V30 15 C 6.0621 2.0 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@i@NBM[rV}GLDPhHrJJIQKZQRjJYQLeflDCEKUUTtP@@ !BbOq~@Ha}u?rH?H`Bu{u~@Ha}bGwW?DhPPBe~O{^}_hCW?Hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM00794

>  <Molecule Name 2>
BTM00794

>  <InChI>
InChI=1S/C14H15ClO10S/c1-26(22,23)5-2-3-6(7(15)4-5)13(21)25-14-10(18)8(16)9(17)11(24-14)12(19)20/h2-4,8-11,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
VDBYJBLKPQVREQ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(S(=O)(=O)C)C=CC1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15ClO10S

>  <Major_Isotope_Mass>
410.007445

>  <ALogP>
0.0415

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00794

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTTWSFIIFMWHLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(S(=O)(=O)C)C=CC1C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
CTTWSFIIFMWHLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.4999 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 S 6.9282 1.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 7.4282 0.6339 0.0 0
M  V30 14 O 6.4282 2.366 0.0 0
M  V30 15 C 7.7942 2.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaQ@A\MXLPQB`cHhheDmiEXrTDCEKS@@@ !BbOq~@Ha}u?rH?Hc|u{u~@Ha}bGwW?KQ{|wnH@gx@b@KW?@

>  <Molecule Name>
BTM00795

>  <Molecule Name 2>
BTM00795

>  <InChI>
InChI=1S/C10H10ClNO5S/c1-18(16,17)6-2-3-7(8(11)4-6)10(15)12-5-9(13)14/h2-4H,5H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
VJYMVPYJRGLGAS-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(S(=O)(=O)C)C=CC1C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10ClNO5S

>  <Major_Isotope_Mass>
290.996821

>  <ALogP>
1.0071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00795

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTTWSFIIFMWHLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(S(=O)(=O)C)C=CC1C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

>  <Precursor_InChIKey>
CTTWSFIIFMWHLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.9753

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O 0.0 -1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 4.8301 -1.1339 0.0 0
M  V30 15 C 5.1961 -2.4999 0.0 0
M  V30 16 C 3.8301 -2.866 0.0 0
M  V30 17 C -0.866 -2.0 0.0 0
M  V30 18 O -0.866 0.9999 0.0 0
M  V30 19 C -1.732 -0.5 0.0 0
M  V30 20 C -0.866 -3.0 0.0 0
M  V30 21 C -1.732 -1.5 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAq@BZcUoQ`bAQFQQQIQJFQJVYQLddlDEEUUUSQ@@@ !BUsu~Wu\BrKuWOU\}R@I~Wu\BepJ~@L`}Usvs~GSxR@I~Wxc|_dCHOT`}U?qH?L`B

>  <Molecule Name>
BTM00796

>  <Molecule Name 2>
BTM00796

>  <InChI>
InChI=1S/C16H20Cl2O7/c1-16(2,3)6-4-7(17)12(8(18)5-6)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h4-5,9-11,13,15,19-21H,1-3H3,(H,22,23)

>  <InChiKey>
SZMRISSEKIFRGK-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C)(C)C)=CC(Cl)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl2O7

>  <Major_Isotope_Mass>
394.058608

>  <ALogP>
2.7444

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00796

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C10H12Cl2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3

>  <Precursor_InChIKey>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0265

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 C 4.8301 -1.1339 0.0 0
M  V30 16 C 5.1961 -2.4999 0.0 0
M  V30 17 C 3.8301 -2.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@S@BZMXDQpHEDYEEDeDiCHrTDEDmT@@@ !B_`CW@hc|u{u~@Gx@u?sW@hc|bOss^KQxu{u~@D@Vrb|

>  <Molecule Name>
BTM00797

>  <Molecule Name 2>
BTM00797

>  <InChI>
InChI=1S/C10H12Cl2O4S/c1-10(2,3)6-4-7(11)9(8(12)5-6)16-17(13,14)15/h4-5H,1-3H3,(H,13,14,15)

>  <InChiKey>
JINPOQPTCKOTKR-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C)(C)C)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12Cl2O4S

>  <Major_Isotope_Mass>
297.983335

>  <ALogP>
4.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00797

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C10H12Cl2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3

>  <Precursor_InChIKey>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0265

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 6.75 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 C 12.2403 8.049 0.0 0
M  V30 13 C 14.2894 7.5 0.0 0
M  V30 14 C 13.7403 5.4509 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\ND@OLcbDbemgo`Hc`HrJJKQKRJqJJ[IJJVLBPPQUUTsUSTp@@@ !B_`CW@hc|u{u~@Gx@upJH?H`Bu{u~@D@Vrb?W@m^}_`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM00798

>  <Molecule Name 2>
BTM00798

>  <InChI>
InChI=1S/C20H28ClN3O7S/c1-20(2,3)10-6-11(21)17(28)14(7-10)32-9-13(18(29)23-8-16(26)27)24-15(25)5-4-12(22)19(30)31/h6-7,12-13,28H,4-5,8-9,22H2,1-3H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
YHFUZPANSHMSOW-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C(C)(C)C)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28ClN3O7S

>  <Major_Isotope_Mass>
489.133649

>  <ALogP>
0.9376

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00798

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C(C)(C)C)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C10H12Cl2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,13H,1-3H3

>  <Precursor_InChIKey>
RETRALMQVUXTPQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0265

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Br 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyas@FTEkpXiAbHqLQFQRFYQJJYQF]UMUUTu@@@ !BPAZUDGx?bOrHoWx@bOrH_Wx@bOsW?Hc|bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM00799

>  <Molecule Name 2>
BTM00799

>  <InChI>
InChI=1S/C8H10Br2ClNO7/c9-8(10,11)7(18)12-5-3(15)1(13)2(14)4(19-5)6(16)17/h1-5,13-15H,(H,12,18)(H,16,17)

>  <InChiKey>
FCMSCQCTTMZLPB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC1C(C(O)C(C(O1)C(O)=O)O)O)C(Cl)(Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10Br2ClNO7

>  <Major_Isotope_Mass>
424.851254

>  <ALogP>
-0.4899

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00799

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBEDDIHHCDUVJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(N)C(Cl)(Br)Br

>  <Precursor_InChI>
InChI=1S/C2H2Br2ClNO/c3-2(4,5)1(6)7/h(H2,6,7)

>  <Precursor_InChIKey>
MBEDDIHHCDUVJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.8191

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 O 3.598 1.0 0.0 0
M  V30 3 O 1.598 0.9999 0.0 0
M  V30 4 O 2.598 2.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 4.3301 -1.9999 0.0 0
M  V30 14 O 2.598 -2.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 O 1.732 -4.5 0.0 0
M  V30 21 C 0.866 -3.0 0.0 0
M  V30 22 C 6.9282 -1.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 0.866 -5.0 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C 0.0 -3.5 0.0 0
M  V30 27 C 6.9282 -0.4999 0.0 0
M  V30 28 C 0.866 -6.0 0.0 0
M  V30 29 C 0.0 -4.5 0.0 0
M  V30 30 O -0.866 -3.0 0.0 0
M  V30 31 O 1.732 -6.5 0.0 0
M  V30 32 O 0.0 -6.5 0.0 0
M  V30 33 O -0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 10 12
M  V30 34 1 23 27
M  V30 35 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PCH@HDLNKGLakgo`P@cIIKEDdlhmEDdhmMhiMFeicehHHihJBhjZB@@@ !BPA[JK}^}_`CW?Hc|u{u~@Gx@_c~H@h`B_`A~@Ha}u?s~Ox`Bm{u~`Ha}bGwW?Hc|m?rH@m^}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM00800

>  <Molecule Name 2>
BTM00800

>  <InChI>
InChI=1S/C20H20O12S/c1-30-12-8-11(31-20-17(24)15(22)16(23)18(32-20)19(25)26)10(7-13(12)33(27,28)29)14(21)9-5-3-2-4-6-9/h2-8,15-18,20,22-24H,1H3,(H,25,26)(H,27,28,29)

>  <InChiKey>
LRDANAVLNPJGHO-UHFFFAOYSA-N

>  <SMILES>
S(C=1C=C(C(=O)C2=CC=CC=C2)C(=CC1OC)OC3OC(C(O)C(O)C3O)C(O)=O)(=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O12S

>  <Major_Isotope_Mass>
484.067547

>  <ALogP>
0.5378

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00800

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXVGEDCSTKKODG-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C=1C=C(C(=O)C2=CC=CC=C2)C(=CC1OC)O)(=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

>  <Precursor_InChIKey>
CXVGEDCSTKKODG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.0354

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 N -6.9282 -3.4999 0.0 0
M  V30 23 N -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 27 C -7.7942 -4.9999 0.0 0
M  V30 28 C -4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoqp@LuZAANRuYInV[Wm]YVQJbd\vjjjh@J@Bh@@@ !B_`CW@hc|bKu~`@c|u?rH_Hb}_hC~@H`BbOq~@Hb}bOrH?Hb}b@JHoWx?b@JHoXb}bOq~Oxc|

>  <Molecule Name>
BTM00801

>  <Molecule Name 2>
BTM00801

>  <InChI>
InChI=1S/C18H21N3O7/c1-8-7-9(2)20-18(19-8)21-10-3-5-11(6-4-10)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h3-7,12-15,17,22-24H,1-2H3,(H,25,26)(H,19,20,21)

>  <InChiKey>
LWSYRWGIXHGPNV-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(NC=2N=C(C=C(N2)C)C)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21N3O7

>  <Major_Isotope_Mass>
391.13795

>  <ALogP>
0.927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00801

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUWWAHKTVOVTNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(NC=2N=C(C=C(N2)C)C)C=C1

>  <Precursor_InChI>
InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15)

>  <Precursor_InChIKey>
NUWWAHKTVOVTNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.1058

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -2.9999 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 10.3923 -0.7499 0.0 0
M  V30 4 C 9.0932 -2.9999 0.0 0
M  V30 5 O 7.7942 -2.2499 0.0 0
M  V30 6 C 9.0932 -4.4999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 7.7942 -5.2499 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 7.7942 -6.7499 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 6.4951 4.5 0.0 0
M  V30 26 C 9.0932 4.5 0.0 0
M  V30 27 C 10.3923 2.25 0.0 0
M  V30 28 O 5.1961 3.7499 0.0 0
M  V30 29 C 6.4951 6.0 0.0 0
M  V30 30 C 10.3923 3.75 0.0 0
M  V30 31 N 11.6913 4.5 0.0 0
M  V30 32 C 11.6913 6.0 0.0 0
M  V30 33 O 10.3923 6.75 0.0 0
M  V30 34 C 12.9903 6.75 0.0 0
M  V30 35 C 12.9903 8.25 0.0 0
M  V30 36 C 14.2894 9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZTE@@Hg`DBNIMK@m`\bfbTTrVfRRbbbLURfPbbusUUUUUTEPLTuP@@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOsWoXa}_c}~O}^}bGu~O}_|_c~H?Ha}u{wWoX`B_c?W?M^}u?q~@M^}u?sWoP

>  <Molecule Name>
BTM00802

>  <Molecule Name 2>
BTM00802

>  <InChI>
InChI=1S/C24H36N2O10/c1-5-6-18(28)26-14-7-8-17(16(9-14)13(4)27)34-11-15(10-25-12(2)3)35-24-21(31)19(29)20(30)22(36-24)23(32)33/h7-9,12,15,19-22,24-25,29-31H,5-6,10-11H2,1-4H3,(H,26,28)(H,32,33)

>  <InChiKey>
VDTZMOKSJNVPAS-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OCC(CNC(C)C)OC2OC(C(O)=O)C(C(C2O)O)O)C=CC(NC(=O)CCC)=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H36N2O10

>  <Major_Isotope_Mass>
512.236995

>  <ALogP>
-1.7822

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00802

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(OCC(CNC(C)C)O)C=CC(NC(=O)CCC)=C1)C(=O)C

>  <Precursor_InChI>
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)

>  <Precursor_InChIKey>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.2049

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -3.0 0.0 0
M  V30 2 O 3.1471 -1.7009 0.0 0
M  V30 3 O 4.6471 -4.299 0.0 0
M  V30 4 O 5.1961 -2.25 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 O 7.7942 -0.75 0.0 0
M  V30 10 N 3.8971 1.4999 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 2.598 2.2499 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 1.4999 0.0 0
M  V30 15 C 1.299 1.4999 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 10.3923 -2.25 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 2.2499 0.0 0
M  V30 20 O 9.0932 -3.0 0.0 0
M  V30 21 C 11.6913 -3.0 0.0 0
M  V30 22 C 11.6913 1.4999 0.0 0
M  V30 23 N 12.9903 2.2499 0.0 0
M  V30 24 C 14.2894 1.4999 0.0 0
M  V30 25 O 14.2894 0.0 0.0 0
M  V30 26 C 15.5884 2.2499 0.0 0
M  V30 27 C 16.8874 1.4999 0.0 0
M  V30 28 C 18.1865 2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgQr@IM`cAAYF@HrRPzIIJJJHqUJYIjmUUPU@qSTPiP@ !BeR}_Ehb}_`A~Oxb}u{vH@m\BbKwWoXc|_c?W?Gx?_`BHoXb}u?rH?Gx?bKvH@gx@bKvH@hb}

>  <Molecule Name>
BTM00803

>  <Molecule Name 2>
BTM00803

>  <InChI>
InChI=1S/C18H28N2O7S/c1-5-6-18(22)20-14-7-8-17(16(9-14)13(4)21)26-11-15(10-19-12(2)3)27-28(23,24)25/h7-9,12,15,19H,5-6,10-11H2,1-4H3,(H,20,22)(H,23,24,25)

>  <InChiKey>
BKYHCZHLYTZUQR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OCC(CNC(C)C)OS(O)(=O)=O)C=CC(NC(=O)CCC)=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H28N2O7S

>  <Major_Isotope_Mass>
416.161722

>  <ALogP>
-0.1863

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00803

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(OCC(CNC(C)C)O)C=CC(NC(=O)CCC)=C1)C(=O)C

>  <Precursor_InChI>
InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)

>  <Precursor_InChIKey>
GOEMGAFJFRBGGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.2049

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2709 -4.2585 0.0 0
M  V30 2 C 1.4934 -3.2835 0.0 0
M  V30 3 N 2.449 -2.9888 0.0 0
M  V30 4 N 0.7604 -2.6034 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.1292 -3.7218 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 4.1264 -3.6471 0.0 0
M  V30 10 C 2.6953 -4.6228 0.0 0
M  V30 11 C 4.3949 -1.8653 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 4.6897 -2.8209 0.0 0
M  V30 15 C 4.6897 -4.4733 0.0 0
M  V30 16 C 3.2586 -5.449 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 4.2558 -5.3743 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O 0.0 -1.4999 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 O -0.866 0.9999 0.0 0
M  V30 25 C -1.732 -0.5 0.0 0
M  V30 26 C -0.866 -3.0 0.0 0
M  V30 27 C -1.732 -1.5 0.0 0
M  V30 28 O -2.598 0.0 0.0 0
M  V30 29 O 0.0 -3.5 0.0 0
M  V30 30 O -1.732 -3.5 0.0 0
M  V30 31 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 11 14
M  V30 32 1 13 17
M  V30 33 1 16 19
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTA@@DL@HbnmckglbbfbbbTVVNbTTrbTlLB|RFVZh@``HjjjZP`@@ !Bb@I~@Ha}}~Jpxmg@V|nFpDSK}Caoff~Zlsa`ffBZV|m[JtSK[yk[J}d`{yiDEI~ZVroYHMg@ai?ofn}Z

>  <Molecule Name>
BTM00804

>  <Molecule Name 2>
BTM00804

>  <InChI>
InChI=1S/C21H20N2O8/c22-21(29)23-13-4-2-1-3-10(13)5-6-11-7-8-12(9-14(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)

>  <InChiKey>
NAXZOCXVDWEFKO-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2N(C=3C(C=CC2C=C1)=CC=CC3)C(=O)N)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
1.1989

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00804

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQCFBZCATDIWTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2N(C=3C(C=CC2C=C1)=CC=CC3)C(=O)N

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)

>  <Precursor_InChIKey>
QQCFBZCATDIWTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 1.732 -1.5 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 2.633 -1.9338 0.0 0
M  V30 6 C 0.831 -1.9338 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 2.8555 -2.9088 0.0 0
M  V30 9 C 3.366 -1.2537 0.0 0
M  V30 10 C 0.6085 -2.9088 0.0 0
M  V30 11 C 0.098 -1.2537 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 2.232 -3.6906 0.0 0
M  V30 15 C 3.8111 -3.2035 0.0 0
M  V30 16 C 4.3216 -1.5484 0.0 0
M  V30 17 C 1.232 -3.6906 0.0 0
M  V30 18 C -0.347 -3.2035 0.0 0
M  V30 19 C -0.8575 -1.5484 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 4.5441 -2.5233 0.0 0
M  V30 24 O 5.0546 -0.8682 0.0 0
M  V30 25 C -1.08 -2.5233 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 3.0 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 O 2.598 3.9999 0.0 0
M  V30 31 O 0.866 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 15 23
M  V30 23 1 16 24
M  V30 24 2 18 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 14 17
M  V30 32 1 16 23
M  V30 33 1 19 25
M  V30 34 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTA@@DL@MBnmckglbbbTTTTRbRfVtublB|ZRFjVZj@J``jHjZP`@@ !BbOq~@Hb}}~Jpxgx?v\A[rx[@QLoW_Xb}}Caoff~Zlsa`ffBZ_c~H@gx?V|m[JtSKu{vHoXb}u?q~Owx?

>  <Molecule Name>
BTM00805

>  <Molecule Name 2>
BTM00805

>  <InChI>
InChI=1S/C21H20N2O8/c24-12-8-7-11-6-5-10-3-1-2-4-13(10)23(14(11)9-12)21(30)22-19-17(27)15(25)16(26)18(31-19)20(28)29/h1-9,15-19,24-27H,(H,22,30)(H,28,29)

>  <InChiKey>
DXEAXYBKOMPFQU-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=2N(C=3C(C=CC2C=C1)=CC=CC3)C(=O)NC4C(C(O)C(C(O4)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O8

>  <Major_Isotope_Mass>
428.121966

>  <ALogP>
1.0502

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00805

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQCFBZCATDIWTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2N(C=3C(C=CC2C=C1)=CC=CC3)C(=O)N

>  <Precursor_InChI>
InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)

>  <Precursor_InChIKey>
QQCFBZCATDIWTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0898

>  <Dataset Name>
Chlorination_byproducts_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 1.0 0.0 0
M  V30 2 C 13.8564 1.5 0.0 0
M  V30 3 O 13.8564 2.5 0.0 0
M  V30 4 C 12.9903 0.9999 0.0 0
M  V30 5 O 12.1243 1.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 11.2583 0.9999 0.0 0
M  V30 8 O 13.8564 -0.5 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 10.3923 1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 12.1243 -1.5 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 O 10.3923 -0.5 0.0 0
M  V30 15 C 8.6602 1.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 7.7942 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAp@@HIrVkIMrsZ}kjjjITTmUUUP@UUUP@@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAp?Ky_JCupO[y_RCwH?D`}rOqHO\c|RCwH?D`}

>  <Molecule Name>
BTM00806

>  <Molecule Name 2>
BTM00806

>  <InChI>
InChI=1S/C21H32O7/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)27-21-18(24)16(22)17(23)19(28-21)20(25)26/h10-13,16-19,21-24H,2-9H2,1H3,(H,25,26)

>  <InChiKey>
KDNUALUPYDZYJD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32O7

>  <Major_Isotope_Mass>
396.214803

>  <ALogP>
-2.1703

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00806

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

>  <Precursor_InChIKey>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.8874 1.5 0.0 0
M  V30 2 O 16.1374 0.2009 0.0 0
M  V30 3 O 17.6374 2.799 0.0 0
M  V30 4 O 15.5884 2.25 0.0 0
M  V30 5 O 18.1865 0.75 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 12.9903 2.25 0.0 0
M  V30 8 C 14.2894 0.0 0.0 0
M  V30 9 C 11.6913 1.5 0.0 0
M  V30 10 C 12.9903 -0.7499 0.0 0
M  V30 11 C 11.6913 0.0 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@R@HHpP@QddatRVRRRRdiZ`@jjj@@@ !B]Gosny]|RHIWwPE?U?rWWS\CUpIWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00807

>  <Molecule Name 2>
BTM00807

>  <InChI>
InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)

>  <InChiKey>
CQGBQHVFCCEEPW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(OS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O4S

>  <Major_Isotope_Mass>
300.13953

>  <ALogP>
-0.7609

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00807

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3

>  <Precursor_InChIKey>
IGFHQQFPSIBGKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.75 0.0 0
M  V30 2 C 2.598 2.25 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 2.598 -0.7499 0.0 0
M  V30 9 C 0.0 -0.7499 0.0 0
M  V30 10 O 5.1961 3.7499 0.0 0
M  V30 11 C 6.4951 1.4999 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 2.598 -2.2499 0.0 0
M  V30 14 O -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.2499 0.0 0
M  V30 16 C 6.4951 4.4999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 3.8971 -2.9999 0.0 0
M  V30 19 C 1.299 -2.9999 0.0 0
M  V30 20 O -1.299 -2.9999 0.0 0
M  V30 21 O 7.7942 3.7499 0.0 0
M  V30 22 C 6.4951 5.9999 0.0 0
M  V30 23 O 5.1961 -2.2499 0.0 0
M  V30 24 O 3.8971 -4.4999 0.0 0
M  V30 25 O 1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 12 17
M  V30 26 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HyJvRmzMIefYVWmn]A\ejBhJhjYh`@@ !BbOq~@Ha}u?q~Oxc|m{u~`M^}bGvH_]\BbOrw?Gx?bOsW_Wz@_`CWoXa}_c?W?M\B

>  <Molecule Name>
BTM00808

>  <Molecule Name 2>
BTM00808

>  <InChI>
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)

>  <InChiKey>
VHJPVKQXMOFZPM-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=C(C=CC=C1)OC(=O)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>
1-O-[2-(Acetyloxy)benzoyl]-beta-D-glucopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10

>  <Major_Isotope_Mass>
356.074347

>  <ALogP>
-0.5908

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00808

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(C=CC=C1)OC(=O)C

>  <Precursor_InChI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

>  <Precursor_InChIKey>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 O 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 9.0932 1.5 0.0 0
M  V30 13 O 10.3923 -0.75 0.0 0
M  V30 14 C 1.299 -2.9999 0.0 0
M  V30 15 C 5.1961 -5.25 0.0 0
M  V30 16 O 1.299 -4.4999 0.0 0
M  V30 17 C 0.0 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaP@D@EhwlbbTRbTRlTyjB`ZF@@@ !B@m\@_gwW?H`?_osW@Gz}bKwW_]\Bu?rHOwxBu{wW_X`

>  <Molecule Name>
BTM00809

>  <Molecule Name 2>
BTM00809

>  <InChI>
InChI=1S/C11H11NO5/c1-7(13)17-9-5-3-2-4-8(9)11(16)12-6-10(14)15/h2-5H,6H2,1H3,(H,12,16)(H,14,15)

>  <InChiKey>
IINAFBNDYADFBI-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC(=O)C)NCC(O)=O

>  <Synomyms>
O-(Hippuryl)glycolate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO5

>  <Major_Isotope_Mass>
237.063722

>  <ALogP>
0.3748

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00809

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=C(C=CC=C1)OC(=O)C

>  <Precursor_InChI>
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

>  <Precursor_InChIKey>
BSYNRYMUTXBXSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 O -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 O 1.299 -3.0 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -1.299 -4.4999 0.0 0
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 O -5.1961 -0.7499 0.0 0
M  V30 16 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAr@LTDZso@bDeVV[Yejjjjij@@ !BuwpwO]]|Msw~_}_|M{u~@K_}_c?W@c_|BKtwo]^}

>  <Molecule Name>
BTM00810

>  <Molecule Name 2>
BTM00810

>  <InChI>
InChI=1S/C8H13ClO7/c9-1-2-15-8-5(12)3(10)4(11)6(16-8)7(13)14/h3-6,8,10-12H,1-2H2,(H,13,14)

>  <InChiKey>
VEAREIZPEZWJAY-UHFFFAOYSA-N

>  <SMILES>
ClCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H13ClO7

>  <Major_Isotope_Mass>
256.03498

>  <ALogP>
-1.3375

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00810

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCO

>  <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

>  <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
80.00289

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 S 0.0 -0.5 0.0 0
M  V30 6 O -0.4999 0.366 0.0 0
M  V30 7 O 0.4999 -1.366 0.0 0
M  V30 8 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
daxBPLinBHHHRUZje`@ !B@Fp@XpAl@FNDm}nw@Fp

>  <Molecule Name>
BTM00811

>  <Molecule Name 2>
BTM00811

>  <InChI>
InChI=1S/C2H5ClO4S/c3-1-2-7-8(4,5)6/h1-2H2,(H,4,5,6)

>  <InChiKey>
KKMZBTDWXHJLOW-UHFFFAOYSA-N

>  <SMILES>
ClCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C2H5ClO4S

>  <Major_Isotope_Mass>
159.959707

>  <ALogP>
0.2584

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00811

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCO

>  <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

>  <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
80.00289

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 O 6.4951 1.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C 10.3923 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 11.6913 4.5 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 O 12.9903 3.75 0.0 0
M  V30 19 O 11.6913 6.0 0.0 0
M  V30 20 N 2.598 -2.25 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmqr@JJsrVhijt@QdbRbRffrRbeeUULuTuL@@ !BbGwW_X`BupJH_Wx@uwvH?H`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM00812

>  <Molecule Name 2>
BTM00812

>  <InChI>
InChI=1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)

>  <InChiKey>
UUZCUSQQEJSIHR-UHFFFAOYSA-N

>  <SMILES>
C(CO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21N3O7S

>  <Major_Isotope_Mass>
351.110021

>  <ALogP>
-3.1032

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00812

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCO

>  <Precursor_InChI>
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2

>  <Precursor_InChIKey>
SZIFAVKTNFCBPC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
80.00289

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 6.4951 -2.9999 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 O 5.1961 -2.2499 0.0 0
M  V30 23 O 6.4951 -4.5 0.0 0
M  V30 24 N 3.8971 0.0 0.0 0
M  V30 25 C 3.8971 1.5 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 5.1961 2.2499 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 6.4951 1.4999 0.0 0
M  V30 30 O 5.1961 3.75 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PTG@@@n`DBNIMKGJfckgolbfbTTrVaTRTQbRb`bcUUUTuUMUSM@@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOsWoXa}_c?WoXa}_c}~Oxa}u{vH_Wx?b@KWoXa}u?q~Ox`B_c|

>  <Molecule Name>
BTM00813

>  <Molecule Name 2>
BTM00813

>  <InChI>
InChI=1S/C16H24N2O14/c19-7(20)3-17(4-8(21)22)1-2-18(5-9(23)24)6-10(25)31-16-13(28)11(26)12(27)14(32-16)15(29)30/h11-14,16,26-28H,1-6H2,(H,19,20)(H,21,22)(H,23,24)(H,29,30)

>  <InChiKey>
PUVMJSYIPYXTHX-UHFFFAOYSA-N

>  <SMILES>
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O14

>  <Major_Isotope_Mass>
468.122753

>  <ALogP>
-3.519

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00813

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.0906

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -4.0 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 6.0621 -3.9999 0.0 0
M  V30 4 C 6.9282 -2.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 7.7942 -2.0 0.0 0
M  V30 7 C 6.0621 -1.0 0.0 0
M  V30 8 O 8.6602 -2.5 0.0 0
M  V30 9 C 7.7942 -1.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 0.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 O 6.9282 1.4999 0.0 0
M  V30 21 O 5.1961 1.5 0.0 0
M  V30 22 O 4.3301 -2.9999 0.0 0
M  V30 23 O 3.4641 -1.4999 0.0 0
M  V30 24 N 2.598 0.0 0.0 0
M  V30 25 C 2.598 0.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 3.4641 1.4999 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 4.3301 0.9999 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PTG@HIN`DBNMOLbjfckgoiIrJZIQSJQYKQQNIJJBJMUUUUULuULt@@@ !B_`Mb^Vuy[Wi~@vuyXgem^Vuz_`M~@}gsr?Y~OFuybp]y[Vuzr?XVw\jS_wy~OFuzXgim^Wx|_`Mm^fIz[Wh

>  <Molecule Name>
BTM00814

>  <Molecule Name 2>
BTM00814

>  <InChI>
InChI=1S/C16H24N2O14/c19-7(20)3-17(4-8(21)22)1-2-18(5-9(23)24,6-10(25)26)15-13(29)11(27)12(28)14(32-15)16(30)31/h11-15,27-29H,1-6H2,(H4-,19,20,21,22,23,24,25,26,30,31)/p+1

>  <InChiKey>
CMZFZFILRVDYLP-UHFFFAOYSA-O

>  <SMILES>
[N+](CCN(CC(O)=O)CC(O)=O)(CC(O)=O)(CC(O)=O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H25N2O14

>  <Major_Isotope_Mass>
469.130578

>  <ALogP>
-5.1248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00814

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.0906

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 -1.9999 0.0 0
M  V30 2 C 8.6602 -1.5 0.0 0
M  V30 3 O 7.7942 -2.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 N 7.7942 0.0 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 8.6602 1.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 O 8.6602 2.5 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 4.3301 -1.9999 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 O 4.3301 -2.9999 0.0 0
M  V30 19 O 5.1961 1.5 0.0 0
M  V30 20 N 3.4641 1.5 0.0 0
M  V30 21 C 3.4641 2.5 0.0 0
M  V30 22 C 2.598 3.0 0.0 0
M  V30 23 O 1.732 2.5 0.0 0
M  V30 24 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}qH@BZrADeAbeo\bfTRTQbRbeRcUUMUSMS@@@ !BbGvH@gx?uwu~O}\BbGwW_Wx?bOsW@gx@uwwW@gx?uwu~@Ha}uwu~O}]}upI~Op

>  <Molecule Name>
BTM00815

>  <Molecule Name 2>
BTM00815

>  <InChI>
InChI=1S/C12H19N3O9/c16-8(13-3-9(17)18)4-14(5-10(19)20)1-2-15(6-11(21)22)7-12(23)24/h1-7H2,(H,13,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

>  <InChiKey>
ZFAMUCMPIJCMRW-UHFFFAOYSA-N

>  <SMILES>
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O9

>  <Major_Isotope_Mass>
349.112129

>  <ALogP>
-2.5534

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00815

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CCN(CC(O)=O)CC(O)=O)(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
KCXVZYZYPLLWCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.0906

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -3.6807 1.2024 0.0 0
M  V30 17 C -4.1807 0.3364 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 9 11
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhiPp@IF@`gMNR[efv]DkpVjjjjV`@@ !BfPAxyA?j^znY@I?j^NR_zgnkfPBY@@y?w|X_zb~M?W\

>  <Molecule Name>
BTM00816

>  <Molecule Name 2>
BTM00816

>  <InChI>
InChI=1S/C9H12N2O6/c12-4-5(13)7(9(15)16)17-8(6(4)14)11-3-1-2-10-11/h1-8,12-14H,(H,15,16)

>  <InChiKey>
AYMXCQGTZFQGSZ-UHFFFAOYSA-N

>  <SMILES>
C=1C=NN(C1)C2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O6

>  <Major_Isotope_Mass>
244.069536

>  <ALogP>
-1.5733

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00816

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTKZEGDFNFYCGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=NNC1

>  <Precursor_InChI>
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

>  <Precursor_InChIKey>
WTKZEGDFNFYCGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
68.03744

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.5 0.0 0
M  V30 2 O 5.6961 0.6339 0.0 0
M  V30 3 O 4.6961 2.366 0.0 0
M  V30 4 O 6.0621 2.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 N -2.598 -1.9999 0.0 0
M  V30 20 C -2.598 -2.9999 0.0 0
M  V30 21 O -3.4641 -3.4999 0.0 0
M  V30 22 C -1.732 -3.4999 0.0 0
M  V30 23 C -3.4641 -4.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 25 C -1.732 -4.4999 0.0 0
M  V30 26 C -4.3301 -4.9999 0.0 0
M  V30 27 C -2.598 -4.9999 0.0 0
M  V30 28 O -0.866 -4.9999 0.0 0
M  V30 29 O -5.1961 -4.4999 0.0 0
M  V30 30 O -4.3301 -5.9999 0.0 0
M  V30 31 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12 CFG=2
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 9 10
M  V30 32 1 17 18
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoh\IH@EMDhDLBnmckg`@cIIKDedeDedheELhaI@haeeh@I`@jjjf``HEH !B|watnHb}UwwW?Kx?uwuW_[x?UwwW@e]}Om?W?C]}e{wW@m^}upI~@M^}u?q~O}_|_`CWo]^}bOsW?M\B

>  <Molecule Name>
BTM00817

>  <Molecule Name 2>
BTM00817

>  <InChI>
InChI=1S/C18H19N3O9S/c22-13-14(23)16(18(25)26)30-17(15(13)24)19-9-1-3-10(4-2-9)20-21-11-5-7-12(8-6-11)31(27,28)29/h1-8,13-17,19,22-24H,(H,25,26)(H,27,28,29)/b21-20+

>  <InChiKey>
OUWXYIWTRDMTAR-QZQOTICOSA-N

>  <SMILES>
C1(=CC=C(C=C1)N=NC2=CC=C(C=C2)NC3OC(C(O)C(O)C3O)C(O)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19N3O9S

>  <Major_Isotope_Mass>
453.0842

>  <ALogP>
1.3445

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00817

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PPVRMPPLECDING-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)N=NC2=CC=C(C=C2)N)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

>  <Precursor_InChIKey>
PPVRMPPLECDING-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.0521

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.5 0.0 0
M  V30 2 O 5.6961 0.6339 0.0 0
M  V30 3 O 4.6961 2.366 0.0 0
M  V30 4 O 6.0621 2.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 N -2.598 -1.9999 0.0 0
M  V30 20 C -3.4641 -1.4999 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 C -4.3301 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12 CFG=2
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 9 10
M  V30 23 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}pR@EZSAFB`BLddlRVRTRVR`iAbm@AL@EL@HJ` !B]Gms^x`BupI~@M^}upKW@m^}u?sWo]\Be{v~@M]|epI~`E_|u{w~Ou_|

>  <Molecule Name>
BTM00818

>  <Molecule Name 2>
BTM00818

>  <InChI>
InChI=1S/C14H13N3O4S/c1-10(18)15-11-2-4-12(5-3-11)16-17-13-6-8-14(9-7-13)22(19,20)21/h2-9H,1H3,(H,15,18)(H,19,20,21)/b17-16+

>  <InChiKey>
GJYLSBPSWKXSID-WUKNDPDISA-N

>  <SMILES>
C1(=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)C)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13N3O4S

>  <Major_Isotope_Mass>
319.062677

>  <ALogP>
2.813

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00818

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PPVRMPPLECDING-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)N=NC2=CC=C(C=C2)N)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18)

>  <Precursor_InChIKey>
PPVRMPPLECDING-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.0521

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 N 3.4641 -1.5 0.0 0
M  V30 18 C 4.3301 -2.0 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 4.3301 -3.0 0.0 0
M  V30 21 C 1.732 -1.4999 0.0 0
M  V30 22 O 3.4641 -3.5 0.0 0
M  V30 23 O 5.1961 -3.5 0.0 0
M  V30 24 O 1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`X@@`PSdmV]UoQyEMDhidmBhdhhISUUUTuULt@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy__dCHoY_|R@I~Wt`B

>  <Molecule Name>
BTM00819

>  <Molecule Name 2>
BTM00819

>  <InChI>
InChI=1S/C12H17NO12/c14-4(15)1-13(2-5(16)17)3-6(18)24-12-9(21)7(19)8(20)10(25-12)11(22)23/h7-10,12,19-21H,1-3H2,(H,14,15)(H,16,17)(H,22,23)

>  <InChiKey>
YSPNKJRGPVUUNF-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CN(CC(=O)O)CC(=O)O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17NO12

>  <Major_Isotope_Mass>
367.075075

>  <ALogP>
-3.1138

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00819

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CC(=O)O)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.0429

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5559 -6.0561 0.0 0
M  V30 2 C 6.5559 -4.5421 0.0 0
M  V30 3 O 7.8671 -3.7851 0.0 0
M  V30 4 C 5.2447 -3.7851 0.0 0
M  V30 5 O 5.2447 -2.271 0.0 0
M  V30 6 C 3.9335 -4.5421 0.0 0
M  V30 7 C 3.9335 -1.514 0.0 0
M  V30 8 O 3.9335 -6.0561 0.0 0
M  V30 9 C 2.6223 -3.7851 0.0 0
M  V30 10 N 3.9335 0.0 0.0 0 CHG=1
M  V30 11 C 2.6223 -2.271 0.0 0
M  V30 12 O 1.3111 -4.5421 0.0 0
M  V30 13 C 5.2447 -0.757 0.0 0
M  V30 14 C 3.9335 1.514 0.0 0
M  V30 15 C 2.6223 -0.757 0.0 0
M  V30 16 O 1.3111 -1.514 0.0 0
M  V30 17 C 6.5559 0.0 0.0 0
M  V30 18 C 5.2447 2.271 0.0 0
M  V30 19 C 1.3111 0.0 0.0 0
M  V30 20 O 7.8671 -0.757 0.0 0
M  V30 21 O 6.8769 1.3134 0.0 0
M  V30 22 O 5.2447 3.7851 0.0 0
M  V30 23 O 6.3955 1.6143 0.0 0
M  V30 24 O 1.3111 1.514 0.0 0
M  V30 25 O 0.0 -0.757 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`XDI@PSfoYKUoQreInV[Z]^YaJZjjjjjYf`@@ !B_`CW@hc|bGu~@Hc|u?rH@ha}_`A~@Gx?raA@JXc|u{u@Elhou?q~O{Q{raCs^t@i

>  <Molecule Name>
BTM00820

>  <Molecule Name 2>
BTM00820

>  <InChI>
InChI=1S/C12H17NO12/c14-4(15)1-13(2-5(16)17,3-6(18)19)11-9(22)7(20)8(21)10(25-11)12(23)24/h7-11,20-22H,1-3H2,(H3-,14,15,16,17,18,19,23,24)/p+1

>  <InChiKey>
ZRIADUMMQGKGRH-UHFFFAOYSA-O

>  <SMILES>
OC(=O)C[N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18NO12

>  <Major_Isotope_Mass>
368.0829

>  <ALogP>
-4.7196

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00820

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CC(=O)O)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.0429

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 2.2499 0.0 0
M  V30 2 C 9.0932 1.4999 0.0 0
M  V30 3 O 7.7942 2.25 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 N 7.7942 -0.75 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 9.0932 -3.0 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 O 10.3923 -2.25 0.0 0
M  V30 11 O 9.0932 -4.5 0.0 0
M  V30 12 O 3.8971 0.0 0.0 0
M  V30 13 N 5.1961 -2.25 0.0 0
M  V30 14 C 3.8971 -2.9999 0.0 0
M  V30 15 C 3.8971 -4.5 0.0 0
M  V30 16 O 5.1961 -5.25 0.0 0
M  V30 17 O 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaQp@BF@bRm^CdTrbRbeRcUULuL@@ !BuwwW?Gx?uwu~O}\BbGwW_X`B_c}~O}_|uwwW@gx@uwt

>  <Molecule Name>
BTM00821

>  <Molecule Name 2>
BTM00821

>  <InChI>
InChI=1S/C8H12N2O7/c11-5(9-1-6(12)13)2-10(3-7(14)15)4-8(16)17/h1-4H2,(H,9,11)(H,12,13)(H,14,15)(H,16,17)

>  <InChiKey>
IKYUWWFBROIPGR-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CC(=O)O)CC(=O)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12N2O7

>  <Major_Isotope_Mass>
248.064451

>  <ALogP>
-2.1482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00821

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CC(=O)O)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.0429

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.256 0.0 0
M  V30 2 C -1.3005 -4.5051 0.0 0
M  V30 3 O -2.601 -5.256 0.0 0
M  V30 4 C -1.3005 -3.0034 0.0 0
M  V30 5 O -2.601 -2.2525 0.0 0
M  V30 6 C 0.0 -2.2525 0.0 0
M  V30 7 C -2.601 -0.7508 0.0 0
M  V30 8 O 1.3005 -3.0034 0.0 0
M  V30 9 C 0.0 -0.7508 0.0 0
M  V30 10 O -3.9015 0.0 0.0 0
M  V30 11 C -1.3005 0.0 0.0 0
M  V30 12 O 1.3005 0.0 0.0 0
M  V30 13 C -5.2021 -0.7508 0.0 0
M  V30 14 O -1.3005 1.5017 0.0 0
M  V30 15 C -6.5026 0.0 0.0 0
M  V30 16 C -5.2021 -2.2525 0.0 0
M  V30 17 C -7.8031 -0.7508 0.0 0
M  V30 18 C -6.5026 1.5017 0.0 0
M  V30 19 C -6.5026 -3.0034 0.0 0
M  V30 20 C -3.9015 -3.0034 0.0 0
M  V30 21 C -7.8031 -2.2525 0.0 0
M  V30 22 C -8.0043 1.5017 0.0 0
M  V30 23 C -6.5026 3.0034 0.0 0
M  V30 24 C -5.0009 1.5017 0.0 0
M  V30 25 C -3.2512 -1.7053 0.0 0
M  V30 26 C -2.601 -3.7542 0.0 0
M  V30 27 C -4.6524 -4.3039 0.0 0
M  V30 28 C -9.1036 -3.0034 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 9 11
M  V30 29 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAp@@HIrVkIMrsZ}sKWRIRRmUUUPDQUUP@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|_m?WOWz@PIXjK}\}PI[JKu_|

>  <Molecule Name>
BTM00822

>  <Molecule Name 2>
BTM00822

>  <InChI>
InChI=1S/C21H32O7/c1-10-8-11(20(2,3)4)16(12(9-10)21(5,6)7)27-19-15(24)13(22)14(23)17(28-19)18(25)26/h8-9,13-15,17,19,22-24H,1-7H3,(H,25,26)

>  <InChiKey>
OMOIRWCRUOTRAW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C(C)(C)C)=CC(=C1)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32O7

>  <Major_Isotope_Mass>
396.214803

>  <ALogP>
3.1748

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00822

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(O)C(C(C)(C)C)=CC(=C1)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <Precursor_InChIKey>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6143 -0.7547 0.0 0
M  V30 2 O 2.237 -2.0618 0.0 0
M  V30 3 O 3.369 0.5524 0.0 0
M  V30 4 O 1.3071 0.0 0.0 0
M  V30 5 O 3.9215 -1.5094 0.0 0
M  V30 6 C 0.0 -0.7547 0.0 0
M  V30 7 C -1.3071 0.0 0.0 0
M  V30 8 C 0.0 -2.2641 0.0 0
M  V30 9 C -2.6143 -0.7547 0.0 0
M  V30 10 C -1.3071 1.5094 0.0 0
M  V30 11 C -1.3071 -3.0188 0.0 0
M  V30 12 C 1.3071 -3.0188 0.0 0
M  V30 13 C -2.6143 -2.2641 0.0 0
M  V30 14 C -2.8166 1.5094 0.0 0
M  V30 15 C -1.3071 3.0188 0.0 0
M  V30 16 C 0.2022 1.5094 0.0 0
M  V30 17 C 1.8268 -1.6437 0.0 0
M  V30 18 C 2.6143 -3.7735 0.0 0
M  V30 19 C 0.5524 -4.326 0.0 0
M  V30 20 C -3.9215 -3.0188 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@R@HHpP@QddatTTRdtbTYZ`Hbjj@@@ !BmGos^}_|bOsWo]_|_c?WoWx@u{vHoWx?u?sJDD@ib@Ks^{Q{u{t

>  <Molecule Name>
BTM00823

>  <Molecule Name 2>
BTM00823

>  <InChI>
InChI=1S/C15H24O4S/c1-10-8-11(14(2,3)4)13(19-20(16,17)18)12(9-10)15(5,6)7/h8-9H,1-7H3,(H,16,17,18)

>  <InChiKey>
LSJVEKHJTJZYMY-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OS(O)(=O)=O)C(C(C)(C)C)=CC(=C1)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O4S

>  <Major_Isotope_Mass>
300.13953

>  <ALogP>
4.5842

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00823

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(O)C(C(C)(C)C)=CC(=C1)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <Precursor_InChIKey>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 2.598 2.9999 0.0 0
M  V30 25 C 0.866 4.0 0.0 0
M  V30 26 C 2.598 3.9999 0.0 0
M  V30 27 C 1.732 4.5 0.0 0
M  V30 28 O 1.732 5.4999 0.0 0
M  V30 29 C 0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 30 1 22 23
M  V30 31 2 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@HIrVkNwdTtRbfRtLTrTrVPeU[M[UUUTu@@@U@@@ !BUpJWoWy@R@JW@gx@e{w~`Dc|epIW@db}_dA~Wtc|RKu~PDc|_e}HoTb}_e}H?Db}RKuH?Db}ROp

>  <Molecule Name>
BTM00824

>  <Molecule Name 2>
BTM00824

>  <InChI>
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)

>  <InChiKey>
XRHIELLXTVJOKM-UHFFFAOYSA-N

>  <SMILES>
O(C(C(C)C1=CC=C2C=C(C=CC2=C1)OC)=O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>
1-O-[2-(6-Methoxynaphthalen-2-yl)propanoyl]hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22O9

>  <Major_Isotope_Mass>
406.126382

>  <ALogP>
0.819

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00824

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
45576

>  <Precursor_SMILE>
OC(C(C)C1=CC=C2C=C(C=CC2=C1)OC)=O

>  <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)

>  <Precursor_InChIKey>
CMWTZPSULFXXJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
230.0942

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 16 C 6.0621 -2.9999 0.0 0
M  V30 17 C 7.7942 -1.9999 0.0 0
M  V30 18 C 6.9282 -3.4999 0.0 0
M  V30 19 C 7.7942 -2.9999 0.0 0
M  V30 20 O 8.6602 -3.4999 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7 CFG=3
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 14 15
M  V30 22 2 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`P@D@UkNQQJISQHsIYV]EKUTC@@EACA@@ !B_`CW?Hc|u{vH_Wx@u?rH?Gx?_`CWoXa}bGu~Ox`BbGvH_Xc|bGvH?@

>  <Molecule Name>
BTM00825

>  <Molecule Name 2>
BTM00825

>  <InChI>
InChI=1S/C16H17NO4/c1-10(16(20)17-9-15(18)19)11-3-4-13-8-14(21-2)6-5-12(13)7-11/h3-8,10H,9H2,1-2H3,(H,17,20)(H,18,19)

>  <InChiKey>
WHXDZYJGZCXWCX-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=C2C=C(C=CC2=C1)OC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO4

>  <Major_Isotope_Mass>
287.115758

>  <ALogP>
1.7846

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00825

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
45576

>  <Precursor_SMILE>
OC(C(C)C1=CC=C2C=C(C=CC2=C1)OC)=O

>  <Precursor_InChI>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)

>  <Precursor_InChIKey>
CMWTZPSULFXXJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
230.0942

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7834 -3.4612 0.0 0
M  V30 2 C 6.8053 -3.6691 0.0 0
M  V30 3 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 4 C 6.3985 -4.5826 0.0 0
M  V30 5 C 5.1961 -3.4999 0.0 0 CFG=1
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 C 6.9757 -2.5932 0.0 0
M  V30 8 C 5.404 -4.4781 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 12 C 3.4641 -3.4999 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 1.732 -1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 3 6
M  V30 6 1 3 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 5 8 CFG=1
M  V30 33 1 11 10 CFG=1
M  V30 34 1 14 15
M  V30 35 1 18 19
M  V30 36 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPA@@@LjackgolbbdRQfRfRrTRbfTQGDbecdRTvsUUUT@EUUTuTQBBH`dTP@ !Bzb?`i^OG_e?H@mE@kD_HoTb}R@I~Wtb}RKu~Wt`BRKuHoT`BRKuH@gx@rCwH@gy_bOq~PL`}RCuW@l`Br@H

>  <Molecule Name>
BTM00826

>  <Molecule Name 2>
BTM00826

>  <InChI>
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18?,19?,20?,21?,23?,24+/m1/s1

>  <InChiKey>
FJAZVHYPASAQKM-URYXRGCLSA-N

>  <SMILES>
[C@H]12[C@H]3[C@@H](C4=C(C=C(OC5OC(C(C(C5O)O)O)C(O)=O)C=C4)CC3)CC[C@@]1(C(=O)CC2)C

>  <Synomyms>
Estrone-3-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O8

>  <Major_Isotope_Mass>
446.194068

>  <ALogP>
0.1363

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00826

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <Precursor_SMILE>
[C@H]12[C@H]3[C@@H](C4=C(C=C(O)C=C4)CC3)CC[C@@]1(C(=O)CC2)C

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

>  <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -2.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 20 C -3.672 -4.4781 0.0 0
M  V30 21 C -5.0732 -3.6691 0.0 0
M  V30 22 C -5.2436 -2.5932 0.0 0
M  V30 23 C -4.6665 -4.5826 0.0 0
M  V30 24 O -6.0514 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 19 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 10 11
M  V30 25 1 15 14 CFG=1
M  V30 26 1 18 19
M  V30 27 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa{AR@HHpSh@cIIChdididiheIUgQRUju@AUUUTeQCItCDh@ !B|wbt^M^}bGwW?M^}_`CW@m\B_`CWo]\BupKWoWx@UpKW@gx@[zUoZmF@DybeX@

>  <Molecule Name>
BTM00827

>  <Molecule Name 2>
BTM00827

>  <InChI>
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

>  <InChiKey>
JKKFKPJIXZFSSB-CBZIJGRNSA-N

>  <SMILES>
[C@H]12[C@H]3[C@@H](C4=C(C=C(OS(O)(=O)=O)C=C4)CC3)CC[C@@]1(C(=O)CC2)C

>  <Synomyms>
Estrone sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O5S

>  <Major_Isotope_Mass>
350.118795

>  <ALogP>
1.5457

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00827

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <Precursor_SMILE>
[C@H]12[C@H]3[C@@H](C4=C(C=C(O)C=C4)CC3)CC[C@@]1(C(=O)CC2)C

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

>  <Precursor_InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 N 5.1961 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 -1.4999 0.0 0
M  V30 9 N 7.7942 0.0 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 10.3923 -0.5 0.0 0
M  V30 17 O 9.5262 1.0 0.0 0
M  V30 18 N 1.732 -1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjepr@BBcrW`yJ@HrQZIQSYIQRrjifjfi`@@ !Bb@I~Owx@bOsW?Ha}_`CW_Wx?bOsW?Ha}uwvH?Gx?u?q~@Ha}_c~H?@

>  <Molecule Name>
BTM00828

>  <Molecule Name 2>
BTM00828

>  <InChI>
InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)

>  <InChiKey>
QTQDDTSVRVWHMO-UHFFFAOYSA-N

>  <SMILES>
CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>
S-Methyl glutathione

>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19N3O6S

>  <Major_Isotope_Mass>
321.099456

>  <ALogP>
-2.5638

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00828

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZUXJHMPEANEGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CBr

>  <Precursor_InChI>
InChI=1S/CH3Br/c1-2/h1H3

>  <Precursor_InChIKey>
GZUXJHMPEANEGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
93.94181

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.3301 1.0 0.0 0
M  V30 22 C -4.3301 2.0 0.0 0
M  V30 23 C -3.3301 1.0 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 25 C -5.5621 -2.866 0.0 0
M  V30 26 C -6.9282 -2.4999 0.0 0
M  V30 27 C -6.5621 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkYEMDhidmMDeIkHIR\mUUUPDEUU@@@ !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`Bu?rH_Wx@b@I~Ox`B_`BH_UToWqZH@gx@PA[JKp

>  <Molecule Name>
BTM00829

>  <Molecule Name 2>
BTM00829

>  <InChI>
InChI=1S/C20H30O7/c1-19(2,3)10-7-8-12(11(9-10)20(4,5)6)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h7-9,13-16,18,21-23H,1-6H3,(H,24,25)

>  <InChiKey>
KPAGHTKJMAXZOG-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1)C(C)(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O7

>  <Major_Isotope_Mass>
382.199153

>  <ALogP>
2.6886

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00829

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICKWICRCANNIBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

>  <Precursor_InChIKey>
ICKWICRCANNIBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -1.866 1.0 0.0 0
M  V30 14 C -0.866 2.0 0.0 0
M  V30 15 C 0.1339 0.9999 0.0 0
M  V30 16 C -2.598 -1.9999 0.0 0
M  V30 17 C -2.098 -2.866 0.0 0
M  V30 18 C -3.4641 -2.4999 0.0 0
M  V30 19 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddatTRTflbmKTAAUU@@@ !B|wbt^Hb}uwvH?Hb}_`BH@gx?b@I~@M^}PA[JKxc|_`A@Elho

>  <Molecule Name>
BTM00830

>  <Molecule Name 2>
BTM00830

>  <InChI>
InChI=1S/C14H22O4S/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6/h7-9H,1-6H3,(H,15,16,17)

>  <InChiKey>
DFYRDJSQHYFHHA-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1)C(C)(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O4S

>  <Major_Isotope_Mass>
286.12388

>  <ALogP>
4.098

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00830

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICKWICRCANNIBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

>  <Precursor_InChIKey>
ICKWICRCANNIBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.5 0.0 0
M  V30 2 O -0.2009 1.4999 0.0 0
M  V30 3 O 0.549 2.799 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 O -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -1.299 -4.5 0.0 0
M  V30 20 C 6.4952 4.5 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.75 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 12 16
M  V30 24 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`J@LPPJrRuZ@HrRPjJIIQZYJKWgQVhJBhjfb@@ !B|wbt^M^}bKwW@gx?b@I~@M^}bKvHo]_|_c?W?Hc|_`CWo]^}bKvH?M_|upH

>  <Molecule Name>
BTM00831

>  <Molecule Name 2>
BTM00831

>  <InChI>
InChI=1S/C13H18NO8S/c1-6-2-4-7(5-3-6)23(20,21)14-12-10(17)8(15)9(16)11(22-12)13(18)19/h2-5,8-12,15-17H,14H2,1H3,(H,18,19)

>  <InChiKey>
XOCQZLSELYXAGJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)C)S(=O)([NH2]C2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18NO8S

>  <Major_Isotope_Mass>
348.075313

>  <ALogP>
-0.7223

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00831

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMYRWZFENFIFIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)C)S(=O)(N)=O

>  <Precursor_InChI>
InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

>  <Precursor_InChIKey>
LMYRWZFENFIFIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.0353

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 -3.0 0.0 0
M  V30 2 O 5.7451 -4.299 0.0 0
M  V30 3 O 7.2451 -1.7009 0.0 0
M  V30 4 O 7.7942 -3.75 0.0 0
M  V30 5 C 5.1961 -2.2499 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -2.25 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 N 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaJ@EPQ`wlejt@QddebRrTRbfTPiARm@AUUUMD@@ !BmGos^}\Bb@JHoWx@bOrH?Gx@b@JHoWx?b@JH_Wx@bGu~Ox`Bb@KWoXb}bKt

>  <Molecule Name>
BTM00832

>  <Molecule Name 2>
BTM00832

>  <InChI>
InChI=1S/C12H15NO9S/c14-7-8(15)10(12(17)18)22-11(9(7)16)13-5-1-3-6(4-2-5)23(19,20)21/h1-4,7-11,13-16H,(H,17,18)(H,19,20,21)

>  <InChiKey>
YWSSAUSCPFQEOE-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO9S

>  <Major_Isotope_Mass>
349.046752

>  <ALogP>
-0.8975

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00832

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

>  <Precursor_InChIKey>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.0146

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 O 8.5442 0.9509 0.0 0
M  V30 3 O 7.0442 3.549 0.0 0
M  V30 4 O 9.0932 3.0 0.0 0
M  V30 5 C 6.4951 1.5 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 5.1961 -0.7499 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^B`EaLL@cIIKDedhLkP@Tp@@ !BPA[JKwx@u{wW@gx?uwwW_Wx?u{wW@gx@u{t

>  <Molecule Name>
BTM00833

>  <Molecule Name 2>
BTM00833

>  <InChI>
InChI=1S/C8H9NO4S/c1-6(10)9-7-2-4-8(5-3-7)14(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

>  <InChiKey>
ZQPVMSLLKQTRMG-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(O)C1=CC=C(NC(=O)C)C=C1

>  <Synomyms>
4-(Acetylamino)benzenesulfonic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO4S

>  <Major_Isotope_Mass>
215.025229

>  <ALogP>
0.571

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00833

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

>  <Precursor_InChIKey>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.0146

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -6.4999 0.0 0
M  V30 2 C 2.598 -5.9999 0.0 0
M  V30 3 O 3.4641 -6.4999 0.0 0
M  V30 4 C 2.598 -4.9999 0.0 0
M  V30 5 O 3.4641 -4.4999 0.0 0
M  V30 6 C 1.732 -4.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 O 0.866 -4.9999 0.0 0
M  V30 9 C 1.732 -3.4999 0.0 0
M  V30 10 O 4.3301 -2.9999 0.0 0
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 O 0.866 -2.9999 0.0 0
M  V30 13 C 4.3301 -1.9999 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 N 2.598 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.9999 0.0 0
M  V30 26 C 2.598 0.9999 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 8.6602 -1.5 0.0 0
M  V30 29 C 8.6602 1.5 0.0 0
M  V30 30 C 3.4641 1.4999 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 9.5262 -1.9999 0.0 0
M  V30 33 O 7.7942 -2.0 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 O 8.6602 2.5 0.0 0
M  V30 36 O 4.3301 0.9999 0.0 0
M  V30 37 O 3.4641 2.4999 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 1 30 37
M  V30 37 2 31 38
M  V30 38 1 31 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^\@`@@jf`DBNIMKGO`XT\RZV\bfbTTrVaTRRTTRRTTTTDTZjjjfjjjjjYfZ@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy_rKwHoT`B_e?HoWy@rKuWOWy_R@I~Wy\BUswHoWy@rKuWO\b}Usu~P@

>  <Molecule Name>
BTM00834

>  <Molecule Name 2>
BTM00834

>  <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-22(6-11(26)27)3-1-21(2-4-23(7-12(28)29)8-13(30)31)9-14(32)38-20-17(35)15(33)16(34)18(39-20)19(36)37/h15-18,20,33-35H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,36,37)

>  <InChiKey>
LIWYRAMLBRPRSD-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N3O16

>  <Major_Isotope_Mass>
569.170432

>  <ALogP>
-3.9242

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00834

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 2.9999 0.0 0
M  V30 2 C 12.1243 2.5 0.0 0
M  V30 3 O 11.2583 3.0 0.0 0
M  V30 4 C 12.1243 1.4999 0.0 0
M  V30 5 O 11.2583 1.0 0.0 0
M  V30 6 C 12.9903 0.9999 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 13.8564 1.4999 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 O 10.3923 -0.5 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 O 13.8564 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 O 9.5262 1.0 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 7.7942 0.9999 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 O 6.0621 0.9999 0.0 0
M  V30 23 O 6.9282 2.4999 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 5.1961 -1.4999 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 4.3301 -1.9999 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.4999 0.0 0
M  V30 30 O 4.3301 -2.9999 0.0 0
M  V30 31 N 2.598 0.0 0.0 0
M  V30 32 C 2.598 0.9999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 3.4641 1.4999 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 4.3301 0.9999 0.0 0
M  V30 37 O 3.4641 2.4999 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^\@`@@ng`DBNIMKGJfcklRZV\bfbTTrVaTRTQbRbLRTTDTZjjjfjijjZjfZ@@@ !BMswW_Ox?bGwWOWy?u{pAoxb}ustwOP`B?c}~@Hb}B@JHoWx@_c|H@c\}bKu~@M]|B@I~@Gx@uwpH@``B_`BHo]]|B@HwOWx@bKu~@@

>  <Molecule Name>
BTM00835

>  <Molecule Name 2>
BTM00835

>  <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(1-3-22(6-11(26)27)7-12(28)29)2-4-23(8-13(30)31)9-14(32)38-20-17(35)15(33)16(34)18(39-20)19(36)37/h15-18,20,33-35H,1-9H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,36,37)

>  <InChiKey>
OKORNMIIHQIUME-UHFFFAOYSA-N

>  <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N3O16

>  <Major_Isotope_Mass>
569.170432

>  <ALogP>
-3.9242

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00835

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 -5.9999 0.0 0
M  V30 2 C 9.0932 -4.5 0.0 0
M  V30 3 O 7.7942 -3.7499 0.0 0
M  V30 4 C 10.3923 -3.75 0.0 0
M  V30 5 O 10.3923 -2.25 0.0 0
M  V30 6 C 11.6913 -4.5 0.0 0
M  V30 7 C 11.6913 -1.5 0.0 0
M  V30 8 O 11.6913 -6.0 0.0 0
M  V30 9 C 12.9903 -3.7499 0.0 0
M  V30 10 N 11.6913 0.0 0.0 0 CHG=1
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.4999 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 1.5 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 O 14.2894 -1.5 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 10.3923 2.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 O 15.5884 -0.75 0.0 0
M  V30 21 O 14.2894 1.5 0.0 0
M  V30 22 O 10.3923 3.75 0.0 0
M  V30 23 O 9.0932 1.5 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 7.7942 -2.25 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 6.4951 -2.9999 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 O 5.1961 -2.2499 0.0 0
M  V30 30 O 6.4951 -4.5 0.0 0
M  V30 31 N 3.8971 0.0 0.0 0
M  V30 32 C 3.8971 1.5 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 C 5.1961 2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 6.4951 1.4999 0.0 0
M  V30 37 O 5.1961 3.75 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^\@`HINg`DBNMOLbjfcklRZVYIrJZIQSJQYKQQNIJHqIQPQQjjjjjifjijjYh@@ !BJTAxmB?J^?LiPB?J^KPorgosJT@iPLb?|woW?B?JPA[JK}^}raBt^?M{PBgW?Gx@u{wW?M_|_`CWo]^}u?q~Owx@u{vH?M_|_c?W?@

>  <Molecule Name>
BTM00836

>  <Molecule Name 2>
BTM00836

>  <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(1-2-22(6-11(26)27)7-12(28)29)3-4-23(8-13(30)31,9-14(32)33)19-17(36)15(34)16(35)18(39-19)20(37)38/h15-19,34-36H,1-9H2,(H5-,24,25,26,27,28,29,30,31,32,33,37,38)/p+1

>  <InChiKey>
GRALXBBEZPTULJ-UHFFFAOYSA-O

>  <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC[N+](CC(O)=O)(CC(O)=O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H32N3O16

>  <Major_Isotope_Mass>
570.178257

>  <ALogP>
-5.53

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00836

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -6.0 0.0 0
M  V30 2 C 10.3923 -5.25 0.0 0
M  V30 3 O 9.0932 -6.0 0.0 0
M  V30 4 C 10.3923 -3.75 0.0 0
M  V30 5 O 9.0932 -3.0 0.0 0
M  V30 6 C 11.6913 -3.0 0.0 0
M  V30 7 C 9.0932 -1.5 0.0 0
M  V30 8 O 12.9903 -3.75 0.0 0
M  V30 9 C 11.6913 -1.5 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0 CHG=1
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 12.9903 -0.75 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 0.7499 0.0 0
M  V30 17 C 6.4951 -2.9999 0.0 0
M  V30 18 C 9.0932 1.4999 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 6.4951 -4.5 0.0 0
M  V30 21 O 5.1961 -2.2499 0.0 0
M  V30 22 N 10.3923 2.2499 0.0 0
M  V30 23 N 3.8971 0.0 0.0 0
M  V30 24 C 10.3923 3.7499 0.0 0
M  V30 25 C 11.6913 1.4999 0.0 0
M  V30 26 C 3.8971 1.5 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 9.0932 4.5 0.0 0
M  V30 29 C 12.9903 2.2499 0.0 0
M  V30 30 C 5.1961 2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 9.0932 6.0 0.0 0
M  V30 33 O 7.7942 3.75 0.0 0
M  V30 34 O 12.9903 3.7499 0.0 0
M  V30 35 O 14.2894 1.4999 0.0 0
M  V30 36 O 6.4951 1.4999 0.0 0
M  V30 37 O 5.1961 3.75 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 1 30 37
M  V30 37 2 31 38
M  V30 38 1 31 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^\@`HIJf`DBNMOLbo`XT\RZVYIrJZIQSJQYKQHqQIIQQQPQQjjjjjijjjifYh@@ !Bf{kq~AN}mkn[naN}|_`So[Z{f{j[n`@VR?VzfqN}nlQ~~?cqoRsxmdounim~~tnr~OF}DuSuR?TBKKj[UKI~~w{{R{KyqOcqoQOx|P

>  <Molecule Name>
BTM00837

>  <Molecule Name 2>
BTM00837

>  <InChI>
InChI=1S/C20H31N3O16/c24-10(25)5-21(6-11(26)27)1-3-23(9-14(32)33,4-2-22(7-12(28)29)8-13(30)31)19-17(36)15(34)16(35)18(39-19)20(37)38/h15-19,34-36H,1-9H2,(H5-,24,25,26,27,28,29,30,31,32,33,37,38)/p+1

>  <InChiKey>
PQBIYRKRHWIFJB-UHFFFAOYSA-O

>  <SMILES>
OC(=O)C[N+](CCN(CC(O)=O)CC(O)=O)(CCN(CC(O)=O)CC(O)=O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H32N3O16

>  <Major_Isotope_Mass>
570.178257

>  <ALogP>
-5.53

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00837

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 -1.9999 0.0 0
M  V30 2 C 8.6602 -1.5 0.0 0
M  V30 3 O 7.7942 -2.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 N 7.7942 0.0 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 8.6602 1.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 O 8.6602 2.5 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 6.0621 -2.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 O 6.9282 -1.5 0.0 0
M  V30 18 N 6.0621 -3.0 0.0 0
M  V30 19 N 2.598 0.0 0.0 0
M  V30 20 C 6.9282 -3.5 0.0 0
M  V30 21 C 2.598 0.9999 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 6.9282 -4.5 0.0 0
M  V30 24 C 3.4641 1.4999 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 6.0621 -5.0 0.0 0
M  V30 27 O 7.7942 -5.0 0.0 0
M  V30 28 O 4.3301 0.9999 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooIh@BZbdBIJCM^sw_dTrbRbLRTVTRRbbcUUMUSUUSLp@@ !BupKW_Wx@bOq~@Ha}upJH?M]}_`BH_Wx?b@JH_Xa}bOq~Ox`BbGvH_Wx@_c}~Oxc|uwvH_]]}bGvH_Wx@

>  <Molecule Name>
BTM00838

>  <Molecule Name 2>
BTM00838

>  <InChI>
InChI=1S/C16H26N4O11/c21-11(17-5-12(22)23)6-18(1-3-19(7-13(24)25)8-14(26)27)2-4-20(9-15(28)29)10-16(30)31/h1-10H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)

>  <InChiKey>
XVVGTUVPQWFDGM-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26N4O11

>  <Major_Isotope_Mass>
450.159808

>  <ALogP>
-2.9586

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00838

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 0.0 0.0 0
M  V30 2 C 18.1865 -0.75 0.0 0
M  V30 3 O 18.1865 -2.25 0.0 0
M  V30 4 C 16.8874 0.0 0.0 0
M  V30 5 N 15.5884 -0.75 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 14.2894 0.0 0.0 0
M  V30 8 C 14.2894 -2.9999 0.0 0
M  V30 9 C 12.9903 -0.75 0.0 0
M  V30 10 O 12.9903 -2.2499 0.0 0
M  V30 11 O 14.2894 -4.5 0.0 0
M  V30 12 N 11.6913 0.0 0.0 0
M  V30 13 C 11.6913 1.4999 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 12.9903 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 O 14.2894 1.5 0.0 0
M  V30 18 O 12.9903 3.75 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 9.0932 -3.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 O 9.0932 -4.5 0.0 0
M  V30 26 O 5.1961 -2.25 0.0 0
M  V30 27 N 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooIh@BZRlBIJCGhyw_dTrbRbLRTQbRbeRcUUMUSUTsTp@@ !BupKW_Wx@b@I~@Ha}upJH@gx@uwvH_Wx?b@KW_Xa}upI~Ox`B_`BH_Xc|_c}~@Ha}uwvH_Wx?bGvH@gx?

>  <Molecule Name>
BTM00839

>  <Molecule Name 2>
BTM00839

>  <InChI>
InChI=1S/C16H26N4O11/c21-11(17-5-12(22)23)6-19(8-14(26)27)3-1-18(7-13(24)25)2-4-20(9-15(28)29)10-16(30)31/h1-10H2,(H,17,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)

>  <InChiKey>
XJROQSBDTNQIEK-UHFFFAOYSA-N

>  <SMILES>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26N4O11

>  <Major_Isotope_Mass>
450.159808

>  <ALogP>
-2.9586

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00839

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

>  <Precursor_InChIKey>
QPCDCPDFJACHGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
393.1383

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AJ@AFmyK^cfBHrJIJ[JJEQJJYQTYfl@EUMUUTtP@@ !Bu?sWoWx@u?sW?Gx@u{wW?Gx@u?rH@m^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM00840

>  <Molecule Name 2>
BTM00840

>  <InChI>
InChI=1S/C16H19ClO9/c1-6-5-8(17)3-4-9(6)24-7(2)15(23)26-16-12(20)10(18)11(19)13(25-16)14(21)22/h3-5,7,10-13,16,18-20H,1-2H3,(H,21,22)

>  <InChiKey>
WXWLCNDAUOKJDU-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClO9

>  <Major_Isotope_Mass>
390.07176

>  <ALogP>
0.8415

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00840

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

>  <Precursor_InChIKey>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0 CFG=2
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 10 9 CFG=3
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`R@KBLFHHcHhdilhhTiQd@EUMSDIT@@ !BbOq~@Hb}bOrH?Hb}_`BH?Hb}bOq~Owx@bKvH?Hb}_c~H?@

>  <Molecule Name>
BTM00841

>  <Molecule Name 2>
BTM00841

>  <InChI>
InChI=1S/C12H14ClNO4/c1-7-5-9(13)3-4-10(7)18-8(2)12(17)14-6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16)

>  <InChiKey>
RZOLJRBHYVABJE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO4

>  <Major_Isotope_Mass>
271.061136

>  <ALogP>
1.8071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00841

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=C(C=C1)Cl)C)C(C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

>  <Precursor_InChIKey>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.4372 2.2597 0.0 0
M  V30 2 C 10.4372 3.7662 0.0 0
M  V30 3 C 9.1325 1.5064 0.0 0
M  V30 4 O 9.1325 3.0129 0.0 0
M  V30 5 N 11.7418 4.5194 0.0 0
M  V30 6 N 9.1325 4.5194 0.0 0
M  V30 7 C 9.1325 0.0 0.0 0
M  V30 8 C 11.7418 6.0259 0.0 0
M  V30 9 C 9.1325 6.0259 0.0 0
M  V30 10 N 7.8279 -0.7532 0.0 0
M  V30 11 C 10.4372 -0.7532 0.0 0
M  V30 12 O 13.0465 6.5908 0.0 0
M  V30 13 C 10.4372 6.7791 0.0 0
M  V30 14 O 7.8279 6.7791 0.0 0
M  V30 15 C 6.5232 0.0 0.0 0
M  V30 16 O 10.4372 -2.2597 0.0 0
M  V30 17 N 11.7418 0.0 0.0 0
M  V30 18 C 11.7418 7.5324 0.0 0
M  V30 19 C 10.4372 8.2856 0.0 0
M  V30 20 O 6.5232 1.5064 0.0 0
M  V30 21 C 5.2186 -0.7532 0.0 0
M  V30 22 C 13.0465 -0.7532 0.0 0
M  V30 23 C 11.7418 9.0388 0.0 0
M  V30 24 C 13.0465 7.1557 0.0 0
M  V30 25 C 9.1325 9.0388 0.0 0
M  V30 26 C 3.9139 0.0 0.0 0
M  V30 27 C 14.3511 0.0 0.0 0
M  V30 28 C 10.4372 9.7921 0.0 0
M  V30 29 C 2.6093 -0.7532 0.0 0
M  V30 30 O 15.6558 -0.7532 0.0 0
M  V30 31 O 14.3511 1.5064 0.0 0
M  V30 32 C 10.4372 11.2986 0.0 0
M  V30 33 N 2.6093 -2.2597 0.0 0
M  V30 34 C 1.3046 0.0 0.0 0
M  V30 35 O 1.3046 1.5064 0.0 0
M  V30 36 O 0.0 -0.7532 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRZIH@BJI@`\MKOLkgd\P@cIEHleEDeMMLhldUDhxHYSUULsTuUUMTt@@@ !BOq[TNLi`mwq~_p@imwvw_]Pxrf~w_Gy?_g|@JXlG@Bd?EiUorf?TNLiobp^UXC|i@Bd@JS|VuCcTNLiobp^UX@@irf?TN@

>  <Molecule Name>
BTM00842

>  <Molecule Name 2>
BTM00842

>  <InChI>
InChI=1S/C21H34N5O9S/c1-4-6-11(3)20(5-2)18(33)25-21(35,26-19(20)34)36-10-13(16(30)23-9-15(28)29)24-14(27)8-7-12(22)17(31)32/h11-13H,4-10,22H2,1-3H3,(H,23,30)(H,24,27)(H,28,29)(H,31,32)(H2,25,26,33,34,35)

>  <InChiKey>
UIANQAISNFNEFT-UHFFFAOYSA-N

>  <SMILES>
C1(=O)C(CC)(C(C)CCC)C(=O)NC(=O)(N1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34N5O9S

>  <Major_Isotope_Mass>
532.207724

>  <ALogP>
-3.8696

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00842

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEXRUCMBJFQVBZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=O)C(CC)(C(C)CCC)C(=O)N=C(O)N1

>  <Precursor_InChI>
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

>  <Precursor_InChIKey>
WEXRUCMBJFQVBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1317

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -4.3301 -2.9999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0 CFG=2
M  V30 22 C -5.1961 -3.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0 CFG=1
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 25 C -6.9282 -3.4999 0.0 0 CFG=1
M  V30 26 C -7.7942 -1.9999 0.0 0
M  V30 27 C -7.7942 -2.9999 0.0 0 CFG=2
M  V30 28 C -7.1361 -4.4781 0.0 0
M  V30 29 C -8.5373 -3.6691 0.0 0 CFG=2
M  V30 30 C -8.7077 -2.5932 0.0 0
M  V30 31 C -8.1306 -4.5826 0.0 0
M  V30 32 O -9.5155 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 19
M  V30 21 1 20 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 25 23
M  V30 25 1 24 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=3
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 23 22 CFG=1
M  V30 35 1 26 27
M  V30 36 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 21 23 25 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPA@@@DBNIMKOdfyYm^um[VyQEHdjfiecgfjjjh@JjjjjJjBduAhlcd@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwpw_Gx@M{tw_C]|M{u~@M]|Mwq~@N|e{~kQ@ILXiV@

>  <Molecule Name>
BTM00843

>  <Molecule Name 2>
BTM00843

>  <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

>  <InChiKey>
MUOHJTRCBBDUOW-ISHLPFNRSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)OC5OC(C(C(C5O)O)O)C(O)=O)[C@H]3CC1)CC[C@@H]2O)C

>  <Synomyms>
Estradiol 3-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O8

>  <Major_Isotope_Mass>
448.209718

>  <ALogP>
-0.5608

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00843

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)O)[C@H]3CC1)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=2
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 18 C -1.2225 0.8577 0.0 0
M  V30 19 C -0.1704 0.5758 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0
M  V30 21 C -2.5608 -0.6284 0.0 0 CFG=1
M  V30 22 C -2.2007 1.0657 0.0 0
M  V30 23 C -2.8698 0.3225 0.0 0 CFG=2
M  V30 24 C -3.2299 -1.3716 0.0 0
M  V30 25 C -3.8479 0.5304 0.0 0
M  V30 26 C -4.2081 -1.1637 0.0 0
M  V30 27 C -4.5171 -0.2126 0.0 0
M  V30 28 C -4.157 1.4815 0.0 0
M  V30 29 C -5.4952 -0.0047 0.0 0
M  V30 30 C -5.1351 1.6894 0.0 0
M  V30 31 C -5.8042 0.9462 0.0 0
M  V30 32 O -6.7824 1.1542 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 17 15
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 17 20 CFG=1
M  V30 34 1 23 22 CFG=1
M  V30 35 1 26 27
M  V30 36 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPA@@@DBNIMKOlbfbTTrVfdRQfRfRpb`VUSTrussUUUUUUUT@EUEAb\PTJcR@@ !BYZA_IiSxPAfeXASxWrYT^D@YiVAehNkoeOb`YYNg_k~H?MD@sB^HoPb}BOq~opb}BKu~opc|BKtHoPc|BGt

>  <Molecule Name>
BTM00844

>  <Molecule Name 2>
BTM00844

>  <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18?,19?,20?,21?,23?,24+/m1/s1

>  <InChiKey>
MTKNDAQYHASLID-ISHLPFNRSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)O)[C@H]3CC1)CC[C@@H]2OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>
Estradiol 17beta-glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O8

>  <Major_Isotope_Mass>
448.209718

>  <ALogP>
-0.4033

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00844

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)O)[C@H]3CC1)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -2.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 20 C -3.672 -4.4781 0.0 0
M  V30 21 C -5.0732 -3.6691 0.0 0 CFG=2
M  V30 22 C -5.2436 -2.5932 0.0 0
M  V30 23 C -4.6665 -4.5826 0.0 0
M  V30 24 O -6.0514 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 1 21 24 CFG=3
M  V30 24 1 10 11
M  V30 25 1 15 14 CFG=1
M  V30 26 1 18 19
M  V30 27 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa{AR@HHpSh@cIIChdididiheIUgQRUju@AUUUUEUCItCDhj@@ !B|wbt^M^}bGwW?M^}_`CW@m\B_`CWo]\BupKWoWx@UpKW@gx@[zUoZmF@DybeX@

>  <Molecule Name>
BTM00845

>  <Molecule Name 2>
BTM00845

>  <InChI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

>  <InChiKey>
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)OS(O)(=O)=O)[C@H]3CC1)CC[C@@H]2O)C

>  <Synomyms>
17-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O5S

>  <Major_Isotope_Mass>
352.134445

>  <ALogP>
0.8486

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00845

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C(=CC=C(C4)O)[C@H]3CC1)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 27 N -6.0621 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwPp@IK@`gMVR[efu{WVUqJbd\vjjjh@J@B`@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@b@JH?Gx@b@JHoX`B_c~H_Xa}_c~HoP

>  <Molecule Name>
BTM00846

>  <Molecule Name 2>
BTM00846

>  <InChI>
InChI=1S/C19H22N2O6/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-18-16(24)14(22)15(23)17(27-18)19(25)26/h1-8,14-18,21-24H,9,20H2,(H,25,26)

>  <InChiKey>
NWOOYMMRSZXKMG-UHFFFAOYSA-N

>  <SMILES>
C=1(N)C=CC(=CC1)CC2=CC=C(C=C2)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22N2O6

>  <Major_Isotope_Mass>
374.147786

>  <ALogP>
0.9409

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00846

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N)C=CC(=CC1)CC2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

>  <Precursor_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1156

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 C -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -2.598 -4.9999 0.0 0
M  V30 18 N -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 9 10
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyQ@@DQ@dsrnlkbexKT@E@A@@@ !B_`BH@m\BbKu~Ox`BbGvH_X`BbKvH@gx@bKvH@hc|bKvH?@

>  <Molecule Name>
BTM00847

>  <Molecule Name 2>
BTM00847

>  <InChI>
InChI=1S/C15H16N2O/c1-11(18)17-15-8-4-13(5-9-15)10-12-2-6-14(16)7-3-12/h2-9H,10,16H2,1H3,(H,17,18)

>  <InChiKey>
SQTDJPRWHARDHF-UHFFFAOYSA-N

>  <SMILES>
C=1(N)C=CC(=CC1)CC2=CC=C(C=C2)NC(=O)C

>  <Synomyms>
N-Acetyl-4,4'-diaminodiphenylmethane

>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16N2O

>  <Major_Isotope_Mass>
240.126263

>  <ALogP>
2.4094

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00847

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N)C=CC(=CC1)CC2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

>  <Precursor_InChIKey>
YBRVSVVVWCFQMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1156

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -1.732 2.5 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -2.598 3.0 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -3.4641 1.5 0.0 0
M  V30 17 C -2.598 4.0 0.0 0
M  V30 18 C -3.4641 2.5 0.0 0
M  V30 19 O -4.3301 1.0 0.0 0
M  V30 20 O -1.732 4.5 0.0 0
M  V30 21 O -3.4641 4.5 0.0 0
M  V30 22 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HYir\ejdwLkvs[He^btDDUUTtP@@ !B_c~H_]^}u?q~Owx@u{wWo]_|_c~woWz@u?rH?K_|u{u~`Gx@_c?W?M\B

>  <Molecule Name>
BTM00848

>  <Molecule Name 2>
BTM00848

>  <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

>  <InChiKey>
JSCWDKKMLIQCMR-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>
1-Salicylate glucuronide

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.4985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00848

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 O 0.866 2.9999 0.0 0
M  V30 11 C -0.866 3.0 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 16
M  V30 23 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HyJr\ejdrsLk__NoNbuATEQTtP@@ !Bb@I~@Ha}u?q~Ox`Bm{u~`M^}bKvH_]\BbOrw?H`Bu{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM00849

>  <Molecule Name 2>
BTM00849

>  <InChI>
InChI=1S/C13H14O9/c14-6-4-2-1-3-5(6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

>  <InChiKey>
IXVVXKRKCLJCKA-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=CC=C1

>  <Synomyms>
1-O-(2-Hydroxybenzoyl)hexopyranuronic acid

>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.4985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00849

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 O 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^B@D@]MIeeem[Z`hF@@@ !Bu{u~O}_|bGu~@M]}_c~H?M_|upKWoXa}uwt

>  <Molecule Name>
BTM00850

>  <Molecule Name 2>
BTM00850

>  <InChI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

>  <InChiKey>
ONJSZLXSECQROL-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)NCC(O)=O)=C(O)C=CC=C1

>  <Synomyms>
Salicylurate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO4

>  <Major_Isotope_Mass>
195.053158

>  <ALogP>
0.4671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00850

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -5.25 0.0 0
M  V30 2 O 9.6423 -6.549 0.0 0
M  V30 3 O 11.1423 -3.9509 0.0 0
M  V30 4 O 11.6913 -6.0 0.0 0
M  V30 5 C 9.0932 -4.5 0.0 0
M  V30 6 C 9.0932 -3.0 0.0 0
M  V30 7 N 7.7942 -2.2499 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0
M  V30 9 C 6.4951 -2.9999 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 N 5.1961 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 O -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 O 1.299 -3.0 0.0 0
M  V30 21 C -1.299 -2.9999 0.0 0
M  V30 22 C -3.8971 0.0 0.0 0
M  V30 23 C -2.598 -2.2499 0.0 0
M  V30 24 O -1.299 -4.4999 0.0 0
M  V30 25 O -3.8971 1.5 0.0 0
M  V30 26 O -5.1961 -0.7499 0.0 0
M  V30 27 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 11 12
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPj@FZ`cC`yzNZpAFRRUJIKIIQJJYQJtUjuUUUUUUMT@@ !BMOlK~pa|MwpwoS]|M{u~@C]|Mwq~@C]|M{tw_C^}_g?W@m^}_`Bw_Wx?upHw@``}u{wWoP

>  <Molecule Name>
BTM00851

>  <Molecule Name 2>
BTM00851

>  <InChI>
InChI=1S/C14H26N2O10S/c17-9-10(18)12(13(20)21)26-14(11(9)19)25-7-5-15-1-3-16(4-2-15)6-8-27(22,23)24/h9-12,14,17-19H,1-8H2,(H,20,21)(H,22,23,24)

>  <InChiKey>
BRWQIHWSCPUINJ-UHFFFAOYSA-N

>  <SMILES>
S(CCN1CCN(CC1)CCOC2OC(C(O)=O)C(C(C2O)O)O)(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26N2O10S

>  <Major_Isotope_Mass>
414.130816

>  <ALogP>
-2.5273

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00851

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CCN1CCN(CC1)CCO)(O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

>  <Precursor_InChIKey>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.0987

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 N 0.0 -0.5 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 N -1.732 -1.4999 0.0 0
M  V30 14 C -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 S -4.3301 -1.9999 0.0 0
M  V30 17 O -4.8301 -1.1339 0.0 0
M  V30 18 O -3.8301 -2.866 0.0 0
M  V30 19 O -5.1961 -2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyQq@NF`cA@qR@H|DYIH\eDedeIhruUUURt@@ !Bu@^KA?A|m{sp__A||Ou~_?A||Kwpo_A||Owp_OA}u@^KA?A|

>  <Molecule Name>
BTM00852

>  <Molecule Name 2>
BTM00852

>  <InChI>
InChI=1S/C8H18N2O7S2/c11-18(12,13)8-6-10-3-1-9(2-4-10)5-7-17-19(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

>  <InChiKey>
GCPRROLWLDGSDS-UHFFFAOYSA-N

>  <SMILES>
S(CCN1CCN(CC1)CCOS(O)(=O)=O)(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18N2O7S2

>  <Major_Isotope_Mass>
318.055543

>  <ALogP>
-0.9314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00852

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CCN1CCN(CC1)CCO)(O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

>  <Precursor_InChIKey>
JKMHFZQWWAIEOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.0987

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.8821 -2.2753 0.0 0
M  V30 2 C 6.5684 -1.5169 0.0 0
M  V30 3 O 5.2547 -2.2753 0.0 0
M  V30 4 C 6.5684 0.0 0.0 0
M  V30 5 C 5.2547 -3.7923 0.0 0
M  V30 6 O 6.5684 1.5169 0.0 0
M  V30 7 C 7.8821 -0.7584 0.0 0
M  V30 8 C 5.2547 -0.7584 0.0 0
M  V30 9 C 3.941 -4.5507 0.0 0
M  V30 10 C 5.2547 2.2753 0.0 0
M  V30 11 C 9.1958 0.0 0.0 0
M  V30 12 C 3.941 0.0 0.0 0
M  V30 13 O 3.9931 1.6992 0.0 0
M  V30 14 C 5.2547 3.7923 0.0 0
M  V30 15 O 10.5095 -0.7584 0.0 0
M  V30 16 O 9.1958 1.5169 0.0 0
M  V30 17 O 3.8368 1.1522 0.0 0
M  V30 18 O 2.6273 -0.7584 0.0 0
M  V30 19 C 2.6273 2.2753 0.0 0
M  V30 20 O 6.5684 4.5507 0.0 0
M  V30 21 C 3.941 4.5507 0.0 0
M  V30 22 C 7.8821 2.2753 0.0 0
M  V30 23 C 2.6273 -2.2753 0.0 0
M  V30 24 C 1.3136 1.5169 0.0 0
M  V30 25 C 2.6273 3.7923 0.0 0
M  V30 26 O 3.941 6.0676 0.0 0
M  V30 27 C 7.8821 3.7923 0.0 0
M  V30 28 C 1.3136 -3.0338 0.0 0
M  V30 29 O 1.3136 0.0 0.0 0
M  V30 30 O 0.0 2.2753 0.0 0
M  V30 31 O 1.3136 4.5507 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAX@@HhYw`qsL}wiLmJoLrwmjrT[UUUTsUUUST@@ !BPIZt~|hPeR}~@Hb}WqZt~}_|bOrWo{^}_hA~@Hb}Wq[Jk}_|bOrw_Hc||woWoWz@_`BHo\jo_c?W?M_|

>  <Molecule Name>
BTM00853

>  <Molecule Name 2>
BTM00853

>  <InChI>
InChI=1S/C18H28O13/c1-4-27-9(19)7-18(17(26)29-6-3,8-10(20)28-5-2)31-16-13(23)11(21)12(22)14(30-16)15(24)25/h11-14,16,21-23H,4-8H2,1-3H3,(H,24,25)

>  <InChiKey>
KNYHVMMGIUAEJT-UHFFFAOYSA-N

>  <SMILES>
C(C(OCC)=O)(CC(OCC)=O)(OC1OC(C(O)=O)C(C(C1O)O)O)CC(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H28O13

>  <Major_Isotope_Mass>
452.152991

>  <ALogP>
-1.5355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00853

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOOTYTYQINUNNV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OCC)=O)(CC(OCC)=O)(O)CC(=O)OCC

>  <Precursor_InChI>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

>  <Precursor_InChIKey>
DOOTYTYQINUNNV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.1209

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 N 0.0 -0.75 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C -0.549 1.299 0.0 0
M  V30 21 C -2.049 1.299 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C 0.7499 -3.549 0.0 0
M  V30 24 C 1.4999 -2.2499 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`H@O@PSdmVgdTtRbfRvTTbdWDjhvjjjjjjjj`@@ !B_g?po[]}mwq~ow]}|Kvw@{]|_k~~_{^}mwvw_K^}_g~woK^}@A[J[{^}bscTNK^|m{t

>  <Molecule Name>
BTM00854

>  <Molecule Name 2>
BTM00854

>  <InChI>
InChI=1S/C17H31NO8/c1-16(2)7-9(19)8-17(3,4)18(16)5-6-25-15-12(22)10(20)11(21)13(26-15)14(23)24/h9-13,15,19-22H,5-8H2,1-4H3,(H,23,24)

>  <InChiKey>
XJLBZDSIYAZTES-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(CC(O)CC1(C)C)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31NO8

>  <Major_Isotope_Mass>
377.204967

>  <ALogP>
-0.8799

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00854

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(CC(O)CC1(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

>  <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.1728

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9904 2.25 0.0 0
M  V30 3 O 12.9904 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9904 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4952 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 N 3.8971 0.0 0.0 0
M  V30 20 C 3.1471 2.799 0.0 0
M  V30 21 C 2.3971 1.4999 0.0 0
M  V30 22 C 4.4461 -2.049 0.0 0
M  V30 23 C 5.9461 -2.049 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`H@D`PSdmVgdTtRbfRtrTbbZDjJVjjjjjjjj`@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?qW?M\}\wbt^IToWqYW?M\}U?p

>  <Molecule Name>
BTM00855

>  <Molecule Name 2>
BTM00855

>  <InChI>
InChI=1S/C17H31NO8/c1-16(2)7-9(8-17(3,4)18(16)5-6-19)25-15-12(22)10(20)11(21)13(26-15)14(23)24/h9-13,15,19-22H,5-8H2,1-4H3,(H,23,24)

>  <InChiKey>
IPGCPQQBFRNOPQ-UHFFFAOYSA-N

>  <SMILES>
OCCN1C(CC(OC2OC(C(O)=O)C(C(C2O)O)O)CC1(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31NO8

>  <Major_Isotope_Mass>
377.204967

>  <ALogP>
-0.8799

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00855

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(CC(O)CC1(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

>  <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.1728

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4952 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 N 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C -2.598 -0.75 0.0 0
M  V30 12 C -0.549 1.299 0.0 0
M  V30 13 C -2.049 1.299 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 0.7499 -3.549 0.0 0
M  V30 16 C 1.4999 -2.2499 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 17 18
M  V30 18 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaR@NPQ`dPAFRRGIQRJQ^pUjjjjj`@@ !Bu@^KA{]||Grwo[]|m{u~_{^|m{t@Eliom{vKNMPxm{rwoP

>  <Molecule Name>
BTM00856

>  <Molecule Name 2>
BTM00856

>  <InChI>
InChI=1S/C11H23NO5S/c1-10(2)7-9(13)8-11(3,4)12(10)5-6-17-18(14,15)16/h9,13H,5-8H2,1-4H3,(H,14,15,16)

>  <InChiKey>
OIQRSMJFBDMMAL-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(CC(O)CC1(C)C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H23NO5S

>  <Major_Isotope_Mass>
281.129694

>  <ALogP>
0.716

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00856

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(CC(O)CC1(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

>  <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.1728

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0933 1.5 0.0 0
M  V30 2 O 8.3433 0.2009 0.0 0
M  V30 3 O 9.8433 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 C 3.1471 2.799 0.0 0
M  V30 13 C 2.3971 1.4999 0.0 0
M  V30 14 C 4.4461 -2.049 0.0 0
M  V30 15 C 5.9461 -2.049 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaR@EPQ`dPAFRRGQIRJIjRejjjjj`@@ !B|wbt^Hb}u{vH?Ha}_`BH?Hc|_`A@Elho|wbt^Hc|bKvH?@

>  <Molecule Name>
BTM00857

>  <Molecule Name 2>
BTM00857

>  <InChI>
InChI=1S/C11H23NO5S/c1-10(2)7-9(17-18(14,15)16)8-11(3,4)12(10)5-6-13/h9,13H,5-8H2,1-4H3,(H,14,15,16)

>  <InChiKey>
RPGKGPKWDHFTMX-UHFFFAOYSA-N

>  <SMILES>
OCCN1C(CC(OS(O)(=O)=O)CC1(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H23NO5S

>  <Major_Isotope_Mass>
281.129694

>  <ALogP>
0.716

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00857

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(CC(O)CC1(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3

>  <Precursor_InChIKey>
STEYNUVPFMIUOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.1728

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 -2.9999 0.0 0
M  V30 2 C 12.9903 -1.9999 0.0 0
M  V30 3 C 12.1243 -1.4999 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 C 11.2583 -1.9999 0.0 0
M  V30 6 P 11.2583 0.0 0.0 0
M  V30 7 O 11.2583 -1.0 0.0 0
M  V30 8 O 11.2583 1.0 0.0 0
M  V30 9 O 10.3923 -0.5 0.0 0
M  V30 10 C 12.1243 1.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 12.1243 2.5 0.0 0
M  V30 13 C 12.9903 1.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 9.5262 1.0 0.0 0
M  V30 16 Cl 12.9903 3.0 0.0 0
M  V30 17 S 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.0621 1.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 5.1961 1.5 0.0 0
M  V30 24 N 6.9282 1.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 6.9282 2.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 7.7942 3.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\EB@Ln`\FNAFagod\PHbcp|b@`cHeEiLeEEbeDhildhiYUSUUUUTsUSTp@@ !B_`CW@gx@uwwW?OMxmGcW_T@iupJt^Lhouwu~@D@iupKW_]_|uwu~@Gx?bOsW?Ha}uwwW_Wx?upKW_Wx@uwwW@gx?bGwW_P

>  <Molecule Name>
BTM00858

>  <Molecule Name 2>
BTM00858

>  <InChI>
InChI=1S/C19H34Cl2N3O10PS/c1-11(6-20)32-35(31,33-12(2)7-21)34-13(3)9-36-10-15(18(28)23-8-17(26)27)24-16(25)5-4-14(22)19(29)30/h11-15H,4-10,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
DIADZMSEHZULFY-UHFFFAOYSA-N

>  <SMILES>
O=P(OC(CCl)C)(OC(CCl)C)OC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34Cl2N3O10PS

>  <Major_Isotope_Mass>
597.107957

>  <ALogP>
-1.2387

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00858

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVMPUXDNESXNOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OC(CCl)C)(OC(CCl)C)OC(CCl)C

>  <Precursor_InChI>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
KVMPUXDNESXNOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.0008

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 S 6.9282 1.4999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 6.9282 -1.4999 0.0 0
M  V30 10 N 7.7942 0.0 0.0 0
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 O 9.5262 1.0 0.0 0
M  V30 19 N 1.732 -1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffupq@JRRIPXejBHPDYDdheEMdeEKJjifjfi`@@ !Buwu~O}]}_c?W_Xa}upI~Ox`B_`CW_Xa}upJH@m]}_`BH_Wx?upI~@M]}

>  <Molecule Name>
BTM00859

>  <Molecule Name 2>
BTM00859

>  <InChI>
InChI=1S/C11H18ClN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

>  <InChiKey>
CHJNQYVYXPYGEW-UHFFFAOYSA-N

>  <SMILES>
C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18ClN3O6S

>  <Major_Isotope_Mass>
355.060484

>  <ALogP>
-2.1269

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00859

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMWUJEATGCHHMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCl

>  <Precursor_InChI>
InChI=1S/CH2Cl2/c2-1-3/h1H2

>  <Precursor_InChIKey>
YMWUJEATGCHHMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
83.95335

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 S 6.9282 1.4999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 6.9282 -1.4999 0.0 0
M  V30 10 N 7.7942 0.0 0.0 0
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 O 9.5262 1.0 0.0 0
M  V30 19 N 1.732 -1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffupq@JRRIPXejCDPDYDdheEMdeEKJjifjfi`@@ !Buwu~O}]}_c?W_Xa}upI~Ox`B_`CW_Xa}upJH@m]}_`BH_Wx?upI~@M]}

>  <Molecule Name>
BTM00860

>  <Molecule Name 2>
BTM00860

>  <InChI>
InChI=1S/C11H18BrN3O6S/c12-5-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

>  <InChiKey>
XRPVQFLQGRGDBP-UHFFFAOYSA-N

>  <SMILES>
C(Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18BrN3O6S

>  <Major_Isotope_Mass>
399.009968

>  <ALogP>
-1.9154

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00860

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJBFPHVGVWTDIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrCBr

>  <Precursor_InChI>
InChI=1S/CH2Br2/c2-1-3/h1H2

>  <Precursor_InChIKey>
FJBFPHVGVWTDIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.8523

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9904 2.25 0.0 0
M  V30 3 O 12.9904 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9904 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4952 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 1.848 -2.049 0.0 0
M  V30 23 C 3.348 -2.049 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C 0.75 -2.049 0.0 0
M  V30 26 C -1.299 -1.5 0.0 0
M  V30 27 C -0.75 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkYEMDhidmLeeHcHITTmUUUP@UUU@@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJMCeR^|`oosgtLjiX@

>  <Molecule Name>
BTM00861

>  <Molecule Name 2>
BTM00861

>  <InChI>
InChI=1S/C20H30O7/c1-19(2,3)10-20(4,5)11-6-8-12(9-7-11)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h6-9,13-16,18,21-23H,10H2,1-5H3,(H,24,25)

>  <InChiKey>
RUVXVZONPCIFDF-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(CC(C)(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O7

>  <Major_Isotope_Mass>
382.199153

>  <ALogP>
2.5312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00861

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

>  <Precursor_InChIKey>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 8.3432 0.2009 0.0 0
M  V30 3 O 9.8432 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 1.848 -2.049 0.0 0
M  V30 15 C 3.348 -2.049 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C 0.75 -2.049 0.0 0
M  V30 18 C -1.299 -1.5 0.0 0
M  V30 19 C -0.75 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddatRVTbLdeKT@EUU@@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]lxPLAB`B?bCJcv@V

>  <Molecule Name>
BTM00862

>  <Molecule Name 2>
BTM00862

>  <InChI>
InChI=1S/C14H22O4S/c1-13(2,3)10-14(4,5)11-6-8-12(9-7-11)18-19(15,16)17/h6-9H,10H2,1-5H3,(H,15,16,17)

>  <InChiKey>
UCDJTNSCLVAOIL-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(C=C1)OS(O)(=O)=O)(CC(C)(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O4S

>  <Major_Isotope_Mass>
286.12388

>  <ALogP>
3.9406

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00862

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

>  <Precursor_InChIKey>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Drinking_Water_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 O 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 30 C -0.866 0.0 0.0 0
M  V30 31 C 0.0 -1.4999 0.0 0
M  V30 32 C -1.732 -0.4999 0.0 0
M  V30 33 C -0.866 -1.9999 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 C -2.598 -1.9999 0.0 0
M  V30 36 C -3.4641 -1.4999 0.0 0
M  V30 37 C -4.3301 -1.9999 0.0 0
M  V30 38 C -5.1961 -1.4999 0.0 0
M  V30 39 C -6.0621 -1.9999 0.0 0
M  V30 40 C -6.9282 -1.4999 0.0 0
M  V30 41 C -7.7942 -1.9999 0.0 0
M  V30 42 C -8.6602 -1.4999 0.0 0
M  V30 43 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 44 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emSPC@@@DBNIMKODjamdfyYm_UUUUVUuUUDTAaZjjjjjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?R@J~wu_]rMuHwU\B_e}WwU_|U}uW@e_]U?qWwU\BU}uW?E_]UpIWwU\BU}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00863

>  <Molecule Name 2>
BTM00863

>  <InChI>
InChI=1S/C31H52O12/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-31-28(34)26(32)27(33)29(43-31)30(35)36/h10-13,26-29,31-34H,2-9,14-23H2,1H3,(H,35,36)

>  <InChiKey>
WATQBIIJTUKOCR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H52O12

>  <Major_Isotope_Mass>
616.345877

>  <ALogP>
-2.9522

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00863

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PITRRWWILGYENJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h10-13,26H,2-9,14-23H2,1H3

>  <Precursor_InChIKey>
PITRRWWILGYENJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.3137

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 C -2.598 -1.9999 0.0 0
M  V30 28 C -3.4641 -1.4999 0.0 0
M  V30 29 C -4.3301 -1.9999 0.0 0
M  V30 30 C -5.1961 -1.4999 0.0 0
M  V30 31 C -6.0621 -1.9999 0.0 0
M  V30 32 C -6.9282 -1.4999 0.0 0
M  V30 33 C -7.7942 -1.9999 0.0 0
M  V30 34 C -8.6602 -1.4999 0.0 0
M  V30 35 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PIH@HDLBNEK@l`@cIICdddddddeDeddddaiejjjjjj@Bjjh@@@ !B\wbt~E_]rKvW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?U?rWWS\CU?qWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00864

>  <Molecule Name 2>
BTM00864

>  <InChI>
InChI=1S/C25H44O9S/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)33-22-20-31-18-16-29-14-15-30-17-19-32-21-23-34-35(26,27)28/h10-13H,2-9,14-23H2,1H3,(H,26,27,28)

>  <InChiKey>
FEODFOVQSHKNKS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H44O9S

>  <Major_Isotope_Mass>
520.270604

>  <ALogP>
-1.3563

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00864

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PITRRWWILGYENJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-9-24-10-12-25(13-11-24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h10-13,26H,2-9,14-23H2,1H3

>  <Precursor_InChIKey>
PITRRWWILGYENJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.3137

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 O 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PE@@@DBNIMKODjdfyYm_UUUUUUQEFjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM00865

>  <Molecule Name 2>
BTM00865

>  <InChI>
InChI=1S/C25H48O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-31-14-15-32-16-17-33-18-19-34-25-22(28)20(26)21(27)23(35-25)24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)

>  <InChiKey>
SKMMFNHREAXTFQ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H48O10

>  <Major_Isotope_Mass>
508.324748

>  <ALogP>
-5.6028

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00865

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLFVDTRVIFNWIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-23-19-17-22-15-13-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
KLFVDTRVIFNWIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
332.2926

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkAr@HHpSbk@BLddNRRRRRRRRRRVjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM00866

>  <Molecule Name 2>
BTM00866

>  <InChI>
InChI=1S/C19H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22/h2-19H2,1H3,(H,20,21,22)

>  <InChiKey>
GLTCJAJTWUOWFS-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H40O7S

>  <Major_Isotope_Mass>
412.249475

>  <ALogP>
-4.0069

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00866

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLFVDTRVIFNWIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16-18-23-19-17-22-15-13-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
KLFVDTRVIFNWIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
332.2926

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVk^RdwKMkzjbTuUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00867

>  <Molecule Name 2>
BTM00867

>  <InChI>
InChI=1S/C12H22O9/c1-2-18-3-4-19-5-6-20-12-9(15)7(13)8(14)10(21-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

>  <InChiKey>
FZGZFKLORCHJQU-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-2.0141

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00867

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXJWXESWEXIICW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
XXJWXESWEXIICW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSByPBLddNRRRVjjj@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM00868

>  <Molecule Name 2>
BTM00868

>  <InChI>
InChI=1S/C6H14O6S/c1-2-10-3-4-11-5-6-12-13(7,8)9/h2-6H2,1H3,(H,7,8,9)

>  <InChiKey>
SHZTZCQCJCAIBO-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-0.4182

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00868

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXJWXESWEXIICW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
XXJWXESWEXIICW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 4.5 0.0 0
M  V30 2 C 14.7224 4.0 0.0 0
M  V30 3 O 13.8564 4.5 0.0 0
M  V30 4 C 14.7224 3.0 0.0 0
M  V30 5 O 13.8564 2.5 0.0 0
M  V30 6 C 15.5884 2.5 0.0 0
M  V30 7 C 13.8564 1.5 0.0 0
M  V30 8 O 16.4544 3.0 0.0 0
M  V30 9 C 15.5884 1.5 0.0 0
M  V30 10 O 12.9903 1.0 0.0 0
M  V30 11 C 14.7224 1.0 0.0 0
M  V30 12 O 16.4544 1.0 0.0 0
M  V30 13 C 12.1243 1.5 0.0 0
M  V30 14 O 14.7224 0.0 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0
M  V30 16 O 10.3923 1.5 0.0 0
M  V30 17 C 9.5262 1.0 0.0 0
M  V30 18 C 8.6602 1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 8.6602 -0.4999 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PA@@@DBNIMKODfyYm_VUuUUDTJjZjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?R@J~wu_]rMuHwU_|_e}WwU\BU}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00869

>  <Molecule Name 2>
BTM00869

>  <InChI>
InChI=1S/C23H36O8/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)29-14-15-30-23-20(26)18(24)19(25)21(31-23)22(27)28/h10-13,18-21,23-26H,2-9,14-15H2,1H3,(H,27,28)

>  <InChiKey>
ZSAIWJQOGJUIRN-UHFFFAOYSA-N

>  <SMILES>
O(CCOC=1C=CC(CCCCCCCCC)=CC1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H36O8

>  <Major_Isotope_Mass>
440.241018

>  <ALogP>
-2.3012

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00869

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUXGUCNZFCVULO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOC=1C=CC(CCCCCCCCC)=CC1

>  <Precursor_InChI>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3

>  <Precursor_InChIKey>
KUXGUCNZFCVULO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.2089

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.7846 2.25 0.0 0
M  V30 2 O 21.5346 0.9509 0.0 0
M  V30 3 O 20.0346 3.549 0.0 0
M  V30 4 O 19.4855 1.5 0.0 0
M  V30 5 O 22.0836 3.0 0.0 0
M  V30 6 C 18.1865 2.25 0.0 0
M  V30 7 C 16.8874 1.5 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 1.5 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 11.6913 1.5 0.0 0
M  V30 13 C 12.9903 -0.7499 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AR@HHpS`@cIICdeDeddddcVVjh@Jjj`@@ !BB}cTN@c}]{up_@c}\GpH?]A|_g~H?]C}_g?po_B||KwpoOB}|Kspo_B||Kt

>  <Molecule Name>
BTM00870

>  <Molecule Name 2>
BTM00870

>  <InChI>
InChI=1S/C17H28O5S/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)21-14-15-22-23(18,19)20/h10-13H,2-9,14-15H2,1H3,(H,18,19,20)

>  <InChiKey>
LYXIQGSHERAWKV-UHFFFAOYSA-N

>  <SMILES>
O(CCOC=1C=CC(CCCCCCCCC)=CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O5S

>  <Major_Isotope_Mass>
344.165745

>  <ALogP>
-0.7053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00870

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUXGUCNZFCVULO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOC=1C=CC(CCCCCCCCC)=CC1

>  <Precursor_InChI>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3

>  <Precursor_InChIKey>
KUXGUCNZFCVULO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.2089

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 O 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PM@@@DBNIMKODjadfyYm_UUUUUUQEFjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM00871

>  <Molecule Name 2>
BTM00871

>  <InChI>
InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-30-11-12-31-13-14-32-15-16-33-17-18-34-24-21(27)19(25)20(26)22(35-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
OIRUCDMAJPMZCH-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O11

>  <Major_Isotope_Mass>
510.304012

>  <ALogP>
-4.8697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00871

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASMWIUUCZFNLHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O5/c1-2-3-4-5-6-7-8-9-11-20-13-15-22-17-18-23-16-14-21-12-10-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
ASMWIUUCZFNLHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.2719

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 O 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@J@HHpSbkA@DYIH\ddddddddddmUUUUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM00872

>  <Molecule Name 2>
BTM00872

>  <InChI>
InChI=1S/C18H38O8S/c1-2-3-4-5-6-7-8-9-10-22-11-12-23-13-14-24-15-16-25-17-18-26-27(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
HSOAZKJSSIOZSF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O8S

>  <Major_Isotope_Mass>
414.228739

>  <ALogP>
-3.2738

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00872

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASMWIUUCZFNLHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O5/c1-2-3-4-5-6-7-8-9-11-20-13-15-22-17-18-23-16-14-21-12-10-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
ASMWIUUCZFNLHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.2719

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 O 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPM@@@DBNIMKODjadfyYm_UUUUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM00873

>  <Molecule Name 2>
BTM00873

>  <InChI>
InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-26-23(29)21(27)22(28)24(37-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
YJYCCCXYIQWDCO-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O11

>  <Major_Isotope_Mass>
538.335312

>  <ALogP>
-5.4457

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00873

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
362.3032

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkg@J@HHpSbkA@DYIH\dddddddddddmUUUUUUUU@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM00874

>  <Molecule Name 2>
BTM00874

>  <InChI>
InChI=1S/C20H42O8S/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-14-25-15-16-26-17-18-27-19-20-28-29(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
ACSZGWVXTPNMNT-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOS(O)(=O)=O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O8S

>  <Major_Isotope_Mass>
442.260039

>  <ALogP>
-3.8498

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00874

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O5/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-24-19-20-25-18-16-23-14-12-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
WPMWEFXCIYCJSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
362.3032

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 O 7.7942 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 C -2.598 -1.9999 0.0 0
M  V30 31 C -3.4641 -1.4999 0.0 0
M  V30 32 C -4.3301 -1.9999 0.0 0
M  V30 33 C -5.1961 -1.4999 0.0 0
M  V30 34 C -6.0621 -1.9999 0.0 0
M  V30 35 C -6.9282 -1.4999 0.0 0
M  V30 36 C -7.7942 -1.9999 0.0 0
M  V30 37 C -8.6602 -1.4999 0.0 0
M  V30 38 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 39 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^PM@@@DBNIMKG@lflbfbTTrVaRRRRbRrRRRPbfqsUUUTuUU@AUUU@@@ !BRCuH@gy_UswHw_x?ROr~wu_]rMuHwU\B_e}~PE_]U?qWwU\BU}uW?E_]U?qWw_y?UxHWWS^CUxJWoU^Be{uW`i^}UxJWoU^Be{t

>  <Molecule Name>
BTM00875

>  <Molecule Name 2>
BTM00875

>  <InChI>
InChI=1S/C27H42O11/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)36-17-16-34-14-15-35-18-21(28)37-27-24(31)22(29)23(30)25(38-27)26(32)33/h10-13,22-25,27,29-31H,2-9,14-18H2,1H3,(H,32,33)

>  <InChiKey>
ZWHYNDVKGCEKGP-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H42O11

>  <Major_Isotope_Mass>
542.272712

>  <ALogP>
-2.725

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00875

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQIQTZWGQBTGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)26-17-16-24-14-15-25-18-21(22)23/h10-13H,2-9,14-18H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
JYQIQTZWGQBTGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
366.2406

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 O 10.3923 -1.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 O 7.7942 0.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 23 C -3.4641 -1.4999 0.0 0
M  V30 24 C -4.3301 -1.9999 0.0 0
M  V30 25 C -5.1961 -1.4999 0.0 0
M  V30 26 C -6.0621 -1.9999 0.0 0
M  V30 27 C -6.9282 -1.4999 0.0 0
M  V30 28 C -7.7942 -1.9999 0.0 0
M  V30 29 C -8.6602 -1.4999 0.0 0
M  V30 30 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo`p@B@PpVgIMkZjjrnjjnRmTuUU@AUUT@@@ !BodAH`i]|U}vW_Ky@U}vW_E_]ewqWwY]|U}vW_E_]@W}W@i]]MpMW@e\}UxIWOU^BUsuW`e\}UxIWOP

>  <Molecule Name>
BTM00876

>  <Molecule Name 2>
BTM00876

>  <InChI>
InChI=1S/C23H37NO6/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)30-17-16-28-14-15-29-19-22(25)24-18-23(26)27/h10-13H,2-9,14-19H2,1H3,(H,24,25)(H,26,27)

>  <InChiKey>
KXNGJDHBBNPCQW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H37NO6

>  <Major_Isotope_Mass>
423.262088

>  <ALogP>
-1.7594

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00876

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQIQTZWGQBTGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-19-10-12-20(13-11-19)26-17-16-24-14-15-25-18-21(22)23/h10-13H,2-9,14-18H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
JYQIQTZWGQBTGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
366.2406

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.5 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 27.2798 4.4999 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.4999 0.0 0
M  V30 6 C 29.8778 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 O 25.9807 -0.75 0.0 0
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.7499 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 -2.25 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 O 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 O 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 O 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 O 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 O 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 O 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPK@@@DBNIMKODjamgdfyYm_UUUUUTQQjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00877

>  <Molecule Name 2>
BTM00877

>  <InChI>
InChI=1S/C20H38O13/c1-2-26-3-4-27-5-6-28-7-8-29-9-10-30-11-12-31-13-14-32-20-17(23)15(21)16(22)18(33-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)

>  <InChiKey>
FVADSHRZVLPMTP-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O13

>  <Major_Isotope_Mass>
486.231241

>  <ALogP>
-2.5377

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00877

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKXKPKBTMYNOFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
UKXKPKBTMYNOFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.1991

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 O 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 O 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 O 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@j@HHpSbkArt@QddarRRRRRRRRRuUUUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00878

>  <Molecule Name 2>
BTM00878

>  <InChI>
InChI=1S/C14H30O10S/c1-2-18-3-4-19-5-6-20-7-8-21-9-10-22-11-12-23-13-14-24-25(15,16)17/h2-14H2,1H3,(H,15,16,17)

>  <InChiKey>
RBABYMVCKFTDNF-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O10S

>  <Major_Isotope_Mass>
390.155968

>  <ALogP>
-0.9418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00878

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKXKPKBTMYNOFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O7/c1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
UKXKPKBTMYNOFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.1991

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.7499 0.0 0
M  V30 2 C 35.074 0.0 0.0 0
M  V30 3 O 35.074 1.5 0.0 0
M  V30 4 C 33.7749 -0.75 0.0 0
M  V30 5 O 32.4759 0.0 0.0 0
M  V30 6 C 33.7749 -2.2499 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 35.074 -2.9999 0.0 0
M  V30 9 C 32.4759 -3.0 0.0 0
M  V30 10 O 29.8778 0.0 0.0 0
M  V30 11 C 31.1769 -2.25 0.0 0
M  V30 12 O 32.4759 -4.5 0.0 0
M  V30 13 C 28.5788 -0.75 0.0 0
M  V30 14 O 29.8778 -3.0 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 O 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 O 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 O 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPM@@@DBNIMKODjadfyYm_UUUUUUTQQjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00879

>  <Molecule Name 2>
BTM00879

>  <InChI>
InChI=1S/C25H48O11/c1-2-3-4-5-6-7-8-9-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-25-22(28)20(26)21(27)23(36-25)24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)

>  <InChiKey>
UZAIHULPTDWYSD-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H48O11

>  <Major_Isotope_Mass>
524.319662

>  <ALogP>
-5.1577

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00879

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGAAPFMMNKLGSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O5/c1-2-3-4-5-6-7-8-9-10-12-21-14-16-23-18-19-24-17-15-22-13-11-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
MGAAPFMMNKLGSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
348.2875

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.75 0.0 0
M  V30 2 O 30.4269 -2.049 0.0 0
M  V30 3 O 31.9269 0.549 0.0 0
M  V30 4 O 29.8778 0.0 0.0 0
M  V30 5 O 32.4759 -1.5 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 O 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 O 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{@J@HHpSbkA@DYIH\ddddddddddejjjjjjjj`@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00880

>  <Molecule Name 2>
BTM00880

>  <InChI>
InChI=1S/C19H40O8S/c1-2-3-4-5-6-7-8-9-10-11-23-12-13-24-14-15-25-16-17-26-18-19-27-28(20,21)22/h2-19H2,1H3,(H,20,21,22)

>  <InChiKey>
TXPPLWQOVNCEDT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H40O8S

>  <Major_Isotope_Mass>
428.244389

>  <ALogP>
-3.5618

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00880

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGAAPFMMNKLGSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O5/c1-2-3-4-5-6-7-8-9-10-12-21-14-16-23-18-19-24-17-15-22-13-11-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
MGAAPFMMNKLGSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
348.2875

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 39.8371 -0.5 0.0 0
M  V30 2 C 38.9711 0.0 0.0 0
M  V30 3 O 38.9711 0.9999 0.0 0
M  V30 4 C 38.1051 -0.5 0.0 0
M  V30 5 O 37.239 0.0 0.0 0
M  V30 6 C 38.1051 -1.5 0.0 0
M  V30 7 C 36.373 -0.5 0.0 0
M  V30 8 O 38.9711 -2.0 0.0 0
M  V30 9 C 37.239 -1.9999 0.0 0
M  V30 10 O 35.507 0.0 0.0 0
M  V30 11 C 36.373 -1.4999 0.0 0
M  V30 12 O 37.239 -3.0 0.0 0
M  V30 13 C 34.641 -0.5 0.0 0
M  V30 14 O 35.507 -1.9999 0.0 0
M  V30 15 C 33.7749 0.0 0.0 0
M  V30 16 O 32.9089 -0.5 0.0 0
M  V30 17 C 32.0429 0.0 0.0 0
M  V30 18 C 31.1769 -0.5 0.0 0
M  V30 19 O 30.3108 0.0 0.0 0
M  V30 20 C 29.4448 -0.5 0.0 0
M  V30 21 C 28.5788 0.0 0.0 0
M  V30 22 O 27.7128 -0.5 0.0 0
M  V30 23 C 26.8467 0.0 0.0 0
M  V30 24 C 25.9807 -0.5 0.0 0
M  V30 25 O 25.1147 0.0 0.0 0
M  V30 26 C 24.2487 -0.5 0.0 0
M  V30 27 C 23.3826 0.0 0.0 0
M  V30 28 O 22.5166 -0.5 0.0 0
M  V30 29 C 21.6506 0.0 0.0 0
M  V30 30 C 20.7846 -0.5 0.0 0
M  V30 31 O 19.9185 0.0 0.0 0
M  V30 32 C 19.0525 -0.5 0.0 0
M  V30 33 C 18.1865 0.0 0.0 0
M  V30 34 O 17.3205 -0.5 0.0 0
M  V30 35 C 16.4544 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 O 14.7224 0.0 0.0 0
M  V30 38 C 13.8564 -0.5 0.0 0
M  V30 39 C 12.9903 0.0 0.0 0
M  V30 40 O 12.1243 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -0.5 0.0 0
M  V30 43 O 9.5262 0.0 0.0 0
M  V30 44 C 8.6602 -0.5 0.0 0
M  V30 45 C 7.7942 0.0 0.0 0
M  V30 46 C 6.9282 -0.5 0.0 0
M  V30 47 C 6.0621 0.0 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 3.4641 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 1.732 -0.5 0.0 0
M  V30 53 C 0.866 0.0 0.0 0
M  V30 54 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efvpH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00881

>  <Molecule Name 2>
BTM00881

>  <InChI>
InChI=1S/C37H72O17/c1-2-3-4-5-6-7-8-9-10-11-43-12-13-44-14-15-45-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-51-28-29-52-30-31-53-37-34(40)32(38)33(39)35(54-37)36(41)42/h32-35,37-40H,2-31H2,1H3,(H,41,42)

>  <InChiKey>
LEPIKDCAUTYGKG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H72O17

>  <Major_Isotope_Mass>
788.476951

>  <ALogP>
-5.9431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00881

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGOLUKGSPRJRJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H64O11/c1-2-3-4-5-6-7-8-9-10-12-33-14-16-35-18-20-37-22-24-39-26-28-41-30-31-42-29-27-40-25-23-38-21-19-36-17-15-34-13-11-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
FGOLUKGSPRJRJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
612.4448

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.5 0.0 0
M  V30 2 O 35.873 -1.366 0.0 0
M  V30 3 O 36.873 0.366 0.0 0
M  V30 4 O 35.507 0.0 0.0 0
M  V30 5 O 37.239 -1.0 0.0 0
M  V30 6 C 34.641 -0.5 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 32.9089 -0.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 C 31.1769 -0.5 0.0 0
M  V30 11 O 30.3108 0.0 0.0 0
M  V30 12 C 29.4448 -0.5 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 27.7128 -0.5 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 C 25.9807 -0.5 0.0 0
M  V30 17 O 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 C 23.3826 0.0 0.0 0
M  V30 20 O 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 C 20.7846 -0.5 0.0 0
M  V30 23 O 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 C 18.1865 0.0 0.0 0
M  V30 26 O 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 O 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 12.9903 0.0 0.0 0
M  V30 32 O 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg[PGH@HDLBNEK@lficodP@cIICddddddddddddddddddddmUUUUUUUUUUUUUT@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00882

>  <Molecule Name 2>
BTM00882

>  <InChI>
InChI=1S/C31H64O14S/c1-2-3-4-5-6-7-8-9-10-11-35-12-13-36-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-46(32,33)34/h2-31H2,1H3,(H,32,33,34)

>  <InChiKey>
NHEXMHSIAZLNIW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H64O14S

>  <Major_Isotope_Mass>
692.401678

>  <ALogP>
-4.3472

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00882

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGOLUKGSPRJRJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H64O11/c1-2-3-4-5-6-7-8-9-10-12-33-14-16-35-18-20-37-22-24-39-26-28-41-30-31-42-29-27-40-25-23-38-21-19-36-17-15-34-13-11-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
FGOLUKGSPRJRJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
612.4448

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.507 3.0 0.0 0
M  V30 2 C 34.641 2.5 0.0 0
M  V30 3 O 33.7749 3.0 0.0 0
M  V30 4 C 34.641 1.5 0.0 0
M  V30 5 O 33.7749 1.0 0.0 0
M  V30 6 C 35.507 1.0 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 36.373 1.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 O 32.9089 -0.5 0.0 0
M  V30 11 C 34.641 -0.4999 0.0 0
M  V30 12 O 36.373 -0.4999 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 34.641 -1.4999 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 O 30.3108 0.0 0.0 0
M  V30 17 C 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 O 27.7128 -0.5 0.0 0
M  V30 20 C 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 O 25.1147 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 O 22.5166 -0.5 0.0 0
M  V30 26 C 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.0 0.0 0
M  V30 29 C 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 O 17.3205 -0.5 0.0 0
M  V30 32 C 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 O 14.7224 0.0 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 O 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 O 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 O 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 O 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 O 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el|pL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUTQQjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00883

>  <Molecule Name 2>
BTM00883

>  <InChI>
InChI=1S/C32H62O19/c1-2-38-3-4-39-5-6-40-7-8-41-9-10-42-11-12-43-13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-32-29(35)27(33)28(34)30(51-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
UBNVLOVXNURUPX-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCC)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O19

>  <Major_Isotope_Mass>
750.38853

>  <ALogP>
-3.3231

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00883

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMLWUTSMMJVOLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCOCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O13/c1-2-28-5-6-30-9-10-32-13-14-34-17-18-36-21-22-38-25-26-39-24-23-37-20-19-35-16-15-33-12-11-31-8-7-29-4-3-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
HMLWUTSMMJVOLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
574.3564

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 0.0 0.0 0
M  V30 2 O 34.2749 -0.866 0.0 0
M  V30 3 O 33.2749 0.866 0.0 0
M  V30 4 O 32.9089 -0.5 0.0 0
M  V30 5 O 34.641 0.5 0.0 0
M  V30 6 C 32.0429 0.0 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 30.3108 0.0 0.0 0
M  V30 9 C 29.4448 -0.5 0.0 0
M  V30 10 C 28.5788 0.0 0.0 0
M  V30 11 O 27.7128 -0.5 0.0 0
M  V30 12 C 26.8467 0.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 25.1147 0.0 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 O 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 O 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 O 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 O 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 O 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 O 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 O 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emUP@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddejjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM00884

>  <Molecule Name 2>
BTM00884

>  <InChI>
InChI=1S/C26H54O16S/c1-2-30-3-4-31-5-6-32-7-8-33-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42-43(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
PCPMHDYTZNMDIF-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCC)CCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O16S

>  <Major_Isotope_Mass>
654.313257

>  <ALogP>
-1.7272

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00884

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMLWUTSMMJVOLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCOCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O13/c1-2-28-5-6-30-9-10-32-13-14-34-17-18-36-21-22-38-25-26-39-24-23-37-20-19-35-16-15-33-12-11-31-8-7-29-4-3-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
HMLWUTSMMJVOLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
574.3564

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.0429 3.0 0.0 0
M  V30 2 C 31.1769 2.5 0.0 0
M  V30 3 O 30.3108 2.9999 0.0 0
M  V30 4 C 31.1769 1.5 0.0 0
M  V30 5 O 30.3108 0.9999 0.0 0
M  V30 6 C 32.0429 1.0 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 32.9089 1.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 O 29.4448 -0.5 0.0 0
M  V30 11 C 31.1769 -0.5 0.0 0
M  V30 12 O 32.9089 -0.4999 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 31.1769 -1.4999 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 O 26.8467 0.0 0.0 0
M  V30 17 C 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 O 24.2487 -0.5 0.0 0
M  V30 20 C 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 O 21.6506 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 O 19.0525 -0.5 0.0 0
M  V30 26 C 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 O 16.4544 0.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 13.8564 -0.5 0.0 0
M  V30 32 C 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 O 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 O 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 O 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 O 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 O 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 48 C -0.866 0.0 0.0 0
M  V30 49 C 0.0 -1.4999 0.0 0
M  V30 50 C -1.732 -0.4999 0.0 0
M  V30 51 C -0.866 -1.9999 0.0 0
M  V30 52 C -1.732 -1.4999 0.0 0
M  V30 53 C -2.598 -1.9999 0.0 0
M  V30 54 C -3.4641 -1.4999 0.0 0
M  V30 55 C -4.3301 -1.9999 0.0 0
M  V30 56 C -5.1961 -1.4999 0.0 0
M  V30 57 C -6.0621 -1.9999 0.0 0
M  V30 58 C -6.9282 -1.4999 0.0 0
M  V30 59 C -7.7942 -1.9999 0.0 0
M  V30 60 C -8.6602 -1.4999 0.0 0
M  V30 61 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 2 49 51
M  V30 51 2 50 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 9 11
M  V30 62 1 51 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekwpD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUVUuUUDTSsZjjjjjjjjjjjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?R@J~wu_]rMuHwU\B_e}WwU_|U}uW@e_]UpIWwU\BU}uW?E_]UpIWwU\BU}uW?E_]U?qWwU\BU}uW@e_]U?qWwU\BU}uW@e_]UpIWwU_|U}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00885

>  <Molecule Name 2>
BTM00885

>  <InChI>
InChI=1S/C43H76O18/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)59-34-32-57-30-28-55-26-24-53-22-20-51-18-16-49-14-15-50-17-19-52-21-23-54-25-27-56-29-31-58-33-35-60-43-40(46)38(44)39(45)41(61-43)42(47)48/h10-13,38-41,43-46H,2-9,14-35H2,1H3,(H,47,48)

>  <InChiKey>
ITLFGJGMDBDHBZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H76O18

>  <Major_Isotope_Mass>
880.503166

>  <ALogP>
-3.7376

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00885

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFTZKLGVTSRCMS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H68O12/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)49-35-34-48-33-32-47-31-30-46-29-28-45-27-26-44-25-24-43-23-22-42-21-20-41-19-18-40-17-16-39-15-14-38/h10-13,38H,2-9,14-35H2,1H3

>  <Precursor_InChIKey>
YFTZKLGVTSRCMS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
704.471

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 30.3108 0.0 0.0 0
M  V30 2 O 30.8108 -0.866 0.0 0
M  V30 3 O 29.8108 0.866 0.0 0
M  V30 4 O 29.4448 -0.5 0.0 0
M  V30 5 O 31.1769 0.5 0.0 0
M  V30 6 C 28.5788 0.0 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 26.8467 0.0 0.0 0
M  V30 9 C 25.9807 -0.5 0.0 0
M  V30 10 C 25.1147 0.0 0.0 0
M  V30 11 O 24.2487 -0.5 0.0 0
M  V30 12 C 23.3826 0.0 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 21.6506 0.0 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 O 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 O 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 O 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 O 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 O 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 40 C -0.866 0.0 0.0 0
M  V30 41 C 0.0 -1.4999 0.0 0
M  V30 42 C -1.732 -0.4999 0.0 0
M  V30 43 C -0.866 -1.9999 0.0 0
M  V30 44 C -1.732 -1.4999 0.0 0
M  V30 45 C -2.598 -1.9999 0.0 0
M  V30 46 C -3.4641 -1.4999 0.0 0
M  V30 47 C -4.3301 -1.9999 0.0 0
M  V30 48 C -5.1961 -1.4999 0.0 0
M  V30 49 C -6.0621 -1.9999 0.0 0
M  V30 50 C -6.9282 -1.4999 0.0 0
M  V30 51 C -7.7942 -1.9999 0.0 0
M  V30 52 C -8.6602 -1.4999 0.0 0
M  V30 53 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpOH@HDLBNEK@lficodZP@cIICddddddddddddddddeDedddde]Ujjjjjjjjjjjj@Bjjh@@@ !B\wbt~E_]rKvW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?UpJWWS\CUpIWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00886

>  <Molecule Name 2>
BTM00886

>  <InChI>
InChI=1S/C37H68O15S/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-53(38,39)40/h10-13H,2-9,14-35H2,1H3,(H,38,39,40)

>  <InChiKey>
OSRUJPQKBHRLGK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H68O15S

>  <Major_Isotope_Mass>
784.427892

>  <ALogP>
-2.1417

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00886

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFTZKLGVTSRCMS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H68O12/c1-2-3-4-5-6-7-8-9-36-10-12-37(13-11-36)49-35-34-48-33-32-47-31-30-46-29-28-45-27-26-44-25-24-43-23-22-42-21-20-41-19-18-40-17-16-39-15-14-38/h10-13,38H,2-9,14-35H2,1H3

>  <Precursor_InChIKey>
YFTZKLGVTSRCMS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
704.471

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 1.0 0.0 0
M  V30 2 C 19.0525 1.5 0.0 0
M  V30 3 O 19.0525 2.5 0.0 0
M  V30 4 C 18.1865 1.0 0.0 0
M  V30 5 O 17.3205 1.5 0.0 0
M  V30 6 C 18.1865 0.0 0.0 0
M  V30 7 C 16.4544 1.0 0.0 0
M  V30 8 O 19.0525 -0.4999 0.0 0
M  V30 9 C 17.3205 -0.4999 0.0 0
M  V30 10 O 15.5884 1.5 0.0 0
M  V30 11 C 16.4544 0.0 0.0 0
M  V30 12 O 17.3205 -1.4999 0.0 0
M  V30 13 C 14.7224 1.0 0.0 0
M  V30 14 O 15.5884 -0.4999 0.0 0
M  V30 15 C 13.8564 1.5 0.0 0
M  V30 16 O 12.9903 1.0 0.0 0
M  V30 17 C 12.1243 1.5 0.0 0
M  V30 18 C 11.2583 1.0 0.0 0
M  V30 19 O 10.3923 1.5 0.0 0
M  V30 20 C 9.5262 1.0 0.0 0
M  V30 21 C 8.6602 1.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 7.7942 0.9999 0.0 0
M  V30 24 C 8.6602 -0.4999 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PI@@@DBNIMKODdfyYm_UVUuUUDTzFZjjjjj`@jjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpOo_x@UpHO@ox@MpKW_S\Buwtw@m]}MpKW_S\B

>  <Molecule Name>
BTM00887

>  <Molecule Name 2>
BTM00887

>  <InChI>
InChI=1S/C25H40O9/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)32-16-14-31-15-17-33-25-22(28)20(26)21(27)23(34-25)24(29)30/h10-13,20-23,25-28H,2-9,14-17H2,1H3,(H,29,30)

>  <InChiKey>
XUAFXINZRUPNQM-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(OCCOCCOC2OC(C(O)=O)C(C(C2O)O)O)=CC1)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H40O9

>  <Major_Isotope_Mass>
484.267233

>  <ALogP>
-2.4321

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00887

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(OCCOCCO)=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3

>  <Precursor_InChIKey>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2351

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 24.6817 1.5 0.0 0
M  V30 2 O 23.9317 0.2009 0.0 0
M  V30 3 O 25.4317 2.799 0.0 0
M  V30 4 O 23.3826 2.25 0.0 0
M  V30 5 O 25.9807 0.75 0.0 0
M  V30 6 C 22.0836 1.5 0.0 0
M  V30 7 C 20.7846 2.25 0.0 0
M  V30 8 O 19.4855 1.5 0.0 0
M  V30 9 C 18.1865 2.25 0.0 0
M  V30 10 C 16.8874 1.5 0.0 0
M  V30 11 O 15.5884 2.25 0.0 0
M  V30 12 C 14.2894 1.5 0.0 0
M  V30 13 C 12.9903 2.25 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 11.6913 1.5 0.0 0
M  V30 16 C 12.9903 -0.7499 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@r@HHpSb`AFRRGIIIQIYIIIKpUjjj@Bjjh@@ !BMH^KAwA|M{pH_WA|BOup_@a}\GpH_]A|_g~H_]A}_g?po_B||KwpoOB}|Kspo_B||Kt

>  <Molecule Name>
BTM00888

>  <Molecule Name 2>
BTM00888

>  <InChI>
InChI=1S/C19H32O6S/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)24-16-14-23-15-17-25-26(20,21)22/h10-13H,2-9,14-17H2,1H3,(H,20,21,22)

>  <InChiKey>
LTPRIPYCXJPJLM-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(OCCOCCOS(O)(=O)=O)=CC1)CCCCCCCCC

>  <Synomyms>
2-[2-(4-nonylphenoxy)ethoxy]ethyl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O6S

>  <Major_Isotope_Mass>
388.19196

>  <ALogP>
-0.8362

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00888

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(OCCOCCO)=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)22-17-16-21-15-14-20/h10-13,20H,2-9,14-17H2,1H3

>  <Precursor_InChIKey>
BLXVTZPGEOGTGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2351

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 O 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 O 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 33 C -0.866 0.0 0.0 0
M  V30 34 C 0.0 -1.4999 0.0 0
M  V30 35 C -1.732 -0.4999 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 38 C -2.598 -1.9999 0.0 0
M  V30 39 C -3.4641 -1.4999 0.0 0
M  V30 40 C -4.3301 -1.9999 0.0 0
M  V30 41 C -5.1961 -1.4999 0.0 0
M  V30 42 C -6.0621 -1.9999 0.0 0
M  V30 43 C -6.9282 -1.4999 0.0 0
M  V30 44 C -7.7942 -1.9999 0.0 0
M  V30 45 C -8.6602 -1.4999 0.0 0
M  V30 46 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 47 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PK@@@DBNIMKODjamgdfyYm_UUUUUVUuUUDTqIZjjjjjjjjj`@jjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpOo_x@UpHO@ox@M?sW?S_|u?tw?M_}M?sW?S_|

>  <Molecule Name>
BTM00889

>  <Molecule Name 2>
BTM00889

>  <InChI>
InChI=1S/C33H56O13/c1-2-3-4-5-6-7-8-9-26-10-12-27(13-11-26)44-24-22-42-20-18-40-16-14-39-15-17-41-19-21-43-23-25-45-33-30(36)28(34)29(35)31(46-33)32(37)38/h10-13,28-31,33-36H,2-9,14-25H2,1H3,(H,37,38)

>  <InChiKey>
RYFXNXGZOFTQKP-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H56O13

>  <Major_Isotope_Mass>
660.372092

>  <ALogP>
-2.9557

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00889

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEWJCLBGTPZECP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-9-26-10-12-27(13-11-26)34-25-24-33-23-22-32-21-20-31-19-18-30-17-16-29-15-14-28/h10-13,28H,2-9,14-25H2,1H3

>  <Precursor_InChIKey>
CEWJCLBGTPZECP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
484.34

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.3205 -0.5 0.0 0
M  V30 2 O 16.8205 -1.366 0.0 0
M  V30 3 O 17.8205 0.366 0.0 0
M  V30 4 O 16.4544 0.0 0.0 0
M  V30 5 O 18.1865 -1.0 0.0 0
M  V30 6 C 15.5884 -0.5 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 13.8564 -0.5 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 O 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 C -2.598 -1.9999 0.0 0
M  V30 31 C -3.4641 -1.4999 0.0 0
M  V30 32 C -4.3301 -1.9999 0.0 0
M  V30 33 C -5.1961 -1.4999 0.0 0
M  V30 34 C -6.0621 -1.9999 0.0 0
M  V30 35 C -6.9282 -1.4999 0.0 0
M  V30 36 C -7.7942 -1.9999 0.0 0
M  V30 37 C -8.6602 -1.4999 0.0 0
M  V30 38 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPEH@HDLBNEK@lf`@cIICdddddddddhdldddel\mUUUUUUP@UUU@@@ !BMH^KAwA|M{pH?WA|BGup_@c}\GpH__A|BOwp_@a}\GpH?WA|BGup_@c}\GpH_]A|_g~H?]A}_g?po_B||KwpoOB}|Kspo_B||Kt

>  <Molecule Name>
BTM00890

>  <Molecule Name 2>
BTM00890

>  <InChI>
InChI=1S/C27H48O10S/c1-2-3-4-5-6-7-8-9-26-10-12-27(13-11-26)36-24-22-34-20-18-32-16-14-31-15-17-33-19-21-35-23-25-37-38(28,29)30/h10-13H,2-9,14-25H2,1H3,(H,28,29,30)

>  <InChiKey>
DCVXQTZKGDLQBC-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H48O10S

>  <Major_Isotope_Mass>
564.296819

>  <ALogP>
-1.3598

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00890

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEWJCLBGTPZECP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C27H48O7/c1-2-3-4-5-6-7-8-9-26-10-12-27(13-11-26)34-25-24-33-23-22-32-21-20-31-19-18-30-17-16-29-15-14-28/h10-13,28H,2-9,14-25H2,1H3

>  <Precursor_InChIKey>
CEWJCLBGTPZECP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
484.34

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.4999 0.0 0
M  V30 2 C 30.3108 0.0 0.0 0
M  V30 3 O 30.3108 1.0 0.0 0
M  V30 4 C 29.4448 -0.5 0.0 0
M  V30 5 O 28.5788 0.0 0.0 0
M  V30 6 C 29.4448 -1.4999 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 30.3108 -1.9999 0.0 0
M  V30 9 C 28.5788 -2.0 0.0 0
M  V30 10 O 26.8467 0.0 0.0 0
M  V30 11 C 27.7128 -1.5 0.0 0
M  V30 12 O 28.5788 -3.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 26.8467 -2.0 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 O 24.2487 -0.5 0.0 0
M  V30 17 C 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 O 21.6506 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 19.0525 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 O 16.4544 0.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 O 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 O 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 O 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 O 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 O 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 O 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 45 C -0.866 0.0 0.0 0
M  V30 46 C 0.0 -1.4999 0.0 0
M  V30 47 C -1.732 -0.4999 0.0 0
M  V30 48 C -0.866 -1.9999 0.0 0
M  V30 49 C -1.732 -1.4999 0.0 0
M  V30 50 C -2.598 -1.9999 0.0 0
M  V30 51 C -3.4641 -1.4999 0.0 0
M  V30 52 C -4.3301 -1.9999 0.0 0
M  V30 53 C -5.1961 -1.4999 0.0 0
M  V30 54 C -6.0621 -1.9999 0.0 0
M  V30 55 C -6.9282 -1.4999 0.0 0
M  V30 56 C -7.7942 -1.9999 0.0 0
M  V30 57 C -8.6602 -1.4999 0.0 0
M  V30 58 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 2 47 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 9 11
M  V30 59 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee}pH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUVUuUUDT}CZjjjjjjjjjjjjj`@jjj`@@ !BBKtH?Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]_|MswW_C\}uwpwO]_|MswW_C\}uwpOo_x@U?pO@ox@MpKW?S\Bu?tw@m_}MpKW?S\B

>  <Molecule Name>
BTM00891

>  <Molecule Name 2>
BTM00891

>  <InChI>
InChI=1S/C41H72O17/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)56-32-30-54-28-26-52-24-22-50-20-18-48-16-14-47-15-17-49-19-21-51-23-25-53-27-29-55-31-33-57-41-38(44)36(42)37(43)39(58-41)40(45)46/h10-13,36-39,41-44H,2-9,14-33H2,1H3,(H,45,46)

>  <InChiKey>
VVKATLZJCTYYRH-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H72O17

>  <Major_Isotope_Mass>
836.476951

>  <ALogP>
-3.4793

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00891

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXIISRLRZRAKST-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36/h10-13,36H,2-9,14-33H2,1H3

>  <Precursor_InChIKey>
CXIISRLRZRAKST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
660.4448

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.75 0.0 0
M  V30 2 O 40.8192 -2.049 0.0 0
M  V30 3 O 42.3192 0.549 0.0 0
M  V30 4 O 40.2701 0.0 0.0 0
M  V30 5 O 42.8682 -1.5 0.0 0
M  V30 6 C 38.9711 -0.75 0.0 0
M  V30 7 C 37.6721 0.0 0.0 0
M  V30 8 O 36.373 -0.75 0.0 0
M  V30 9 C 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 O 32.4759 0.0 0.0 0
M  V30 12 C 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 O 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 O 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 O 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 O 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 O 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 O 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 37 C -1.299 0.0 0.0 0
M  V30 38 C 0.0 -2.2499 0.0 0
M  V30 39 C -2.598 -0.7499 0.0 0
M  V30 40 C -1.299 -2.9999 0.0 0
M  V30 41 C -2.598 -2.2499 0.0 0
M  V30 42 C -3.8971 -2.9999 0.0 0
M  V30 43 C -5.1961 -2.2499 0.0 0
M  V30 44 C -6.4951 -2.9999 0.0 0
M  V30 45 C -7.7942 -2.2499 0.0 0
M  V30 46 C -9.0932 -2.9999 0.0 0
M  V30 47 C -10.3923 -2.2499 0.0 0
M  V30 48 C -11.6913 -2.9999 0.0 0
M  V30 49 C -12.9903 -2.2499 0.0 0
M  V30 50 C -14.2894 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 2 39 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edtpGH@HDLBNEK@lficodP@cIICdddddddddddddddhdlddderJmUUUUUUUUUUP@UUU@@@ !BMH^KAwA|M{pH_WA|BGup_@a}\GpH__A|BGwp_@a}\GpH_WA|BOup_@a}\GpH_WA|BOup_@a}|GpH__A|BGup_@a}\GpH_]A|_g~Ho]B}_g?po_B||KwpoOB}|Kspo_B||Kt

>  <Molecule Name>
BTM00892

>  <Molecule Name 2>
BTM00892

>  <InChI>
InChI=1S/C35H64O14S/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)48-32-30-46-28-26-44-24-22-42-20-18-40-16-14-39-15-17-41-19-21-43-23-25-45-27-29-47-31-33-49-50(36,37)38/h10-13H,2-9,14-33H2,1H3,(H,36,37,38)

>  <InChiKey>
IWVQJTNBNNBXIG-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H64O14S

>  <Major_Isotope_Mass>
740.401678

>  <ALogP>
-1.8834

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00892

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXIISRLRZRAKST-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOC1=CC=C(C=C1)CCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C35H64O11/c1-2-3-4-5-6-7-8-9-34-10-12-35(13-11-34)46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-38-17-16-37-15-14-36/h10-13,36H,2-9,14-33H2,1H3

>  <Precursor_InChIKey>
CXIISRLRZRAKST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
660.4448

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.9711 2.9999 0.0 0
M  V30 2 C 38.1051 2.5 0.0 0
M  V30 3 O 37.239 3.0 0.0 0
M  V30 4 C 38.1051 1.4999 0.0 0
M  V30 5 O 37.239 1.0 0.0 0
M  V30 6 C 38.9711 0.9999 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 39.8371 1.4999 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 O 36.373 -0.5 0.0 0
M  V30 11 C 38.1051 -0.4999 0.0 0
M  V30 12 O 39.8371 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 38.1051 -1.5 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 O 33.7749 0.0 0.0 0
M  V30 17 C 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 O 31.1769 -0.5 0.0 0
M  V30 20 C 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 O 28.5788 0.0 0.0 0
M  V30 23 C 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 O 25.9807 -0.5 0.0 0
M  V30 26 C 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 O 23.3826 0.0 0.0 0
M  V30 29 C 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 O 20.7846 -0.5 0.0 0
M  V30 32 C 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 O 18.1865 0.0 0.0 0
M  V30 35 C 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 O 15.5884 -0.5 0.0 0
M  V30 38 C 14.7224 0.0 0.0 0
M  V30 39 C 13.8564 -0.5 0.0 0
M  V30 40 O 12.9903 0.0 0.0 0
M  V30 41 C 12.1243 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 O 10.3923 -0.5 0.0 0
M  V30 44 C 9.5262 0.0 0.0 0
M  V30 45 C 8.6602 -0.5 0.0 0
M  V30 46 C 7.7942 0.0 0.0 0
M  V30 47 C 6.9282 -0.5 0.0 0
M  V30 48 C 6.0621 0.0 0.0 0
M  V30 49 C 5.1961 -0.5 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 2.598 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 C 0.866 0.0 0.0 0
M  V30 55 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en~pH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM00893

>  <Molecule Name 2>
BTM00893

>  <InChI>
InChI=1S/C38H74O17/c1-2-3-4-5-6-7-8-9-10-11-12-44-13-14-45-15-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-26-51-27-28-52-29-30-53-31-32-54-38-35(41)33(39)34(40)36(55-38)37(42)43/h33-36,38-41H,2-32H2,1H3,(H,42,43)

>  <InChiKey>
YRJJJULFKXBASO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O17

>  <Major_Isotope_Mass>
802.492601

>  <ALogP>
-6.2311

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00893

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KOMQWDINDMFMPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O11/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-31-32-43-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
KOMQWDINDMFMPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
626.4605

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.239 0.0 0.0 0
M  V30 2 O 37.739 -0.866 0.0 0
M  V30 3 O 36.739 0.866 0.0 0
M  V30 4 O 36.373 -0.5 0.0 0
M  V30 5 O 38.1051 0.4999 0.0 0
M  V30 6 C 35.507 0.0 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 33.7749 0.0 0.0 0
M  V30 9 C 32.9089 -0.5 0.0 0
M  V30 10 C 32.0429 0.0 0.0 0
M  V30 11 O 31.1769 -0.5 0.0 0
M  V30 12 C 30.3108 0.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 28.5788 0.0 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 C 26.8467 0.0 0.0 0
M  V30 17 O 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 C 24.2487 -0.5 0.0 0
M  V30 20 O 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 C 21.6506 0.0 0.0 0
M  V30 23 O 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 C 19.0525 -0.5 0.0 0
M  V30 26 O 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 C 16.4544 0.0 0.0 0
M  V30 29 O 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 O 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoWPGH@HDLBNEK@lficodP@cIICddddddddddddddddddddejjjjjjjjjjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM00894

>  <Molecule Name 2>
BTM00894

>  <InChI>
InChI=1S/C32H66O14S/c1-2-3-4-5-6-7-8-9-10-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-47(33,34)35/h2-32H2,1H3,(H,33,34,35)

>  <InChiKey>
ISWNVBHHPQYWKV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O14S

>  <Major_Isotope_Mass>
706.417328

>  <ALogP>
-4.6352

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00894

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KOMQWDINDMFMPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O11/c1-2-3-4-5-6-7-8-9-10-11-13-34-15-17-36-19-21-38-23-25-40-27-29-42-31-32-43-30-28-41-26-24-39-22-20-37-18-16-35-14-12-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
KOMQWDINDMFMPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
626.4605

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.239 2.9999 0.0 0
M  V30 2 C 36.373 2.5 0.0 0
M  V30 3 O 35.507 3.0 0.0 0
M  V30 4 C 36.373 1.4999 0.0 0
M  V30 5 O 35.507 1.0 0.0 0
M  V30 6 C 37.239 0.9999 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 38.1051 1.4999 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 O 34.641 -0.5 0.0 0
M  V30 11 C 36.373 -0.4999 0.0 0
M  V30 12 O 38.1051 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 36.373 -1.5 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 O 32.0429 0.0 0.0 0
M  V30 17 C 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 O 29.4448 -0.5 0.0 0
M  V30 20 C 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 O 26.8467 0.0 0.0 0
M  V30 23 C 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 O 24.2487 -0.5 0.0 0
M  V30 26 C 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 O 21.6506 0.0 0.0 0
M  V30 29 C 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 O 19.0525 -0.5 0.0 0
M  V30 32 C 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 O 16.4544 0.0 0.0 0
M  V30 35 C 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 O 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 O 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 O 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM00895

>  <Molecule Name 2>
BTM00895

>  <InChI>
InChI=1S/C36H70O17/c1-2-3-4-5-6-7-8-9-10-42-11-12-43-13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-27-28-51-29-30-52-36-33(39)31(37)32(38)34(53-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
WERHTZHQZAURJD-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O17

>  <Major_Isotope_Mass>
774.461301

>  <ALogP>
-5.6551

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00895

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJPHBXSFUOFPSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O11/c1-2-3-4-5-6-7-8-9-11-32-13-15-34-17-19-36-21-23-38-25-27-40-29-30-41-28-26-39-24-22-37-20-18-35-16-14-33-12-10-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
DJPHBXSFUOFPSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
598.4292

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.507 0.0 0.0 0
M  V30 2 O 36.007 -0.866 0.0 0
M  V30 3 O 35.007 0.866 0.0 0
M  V30 4 O 34.641 -0.5 0.0 0
M  V30 5 O 36.373 0.4999 0.0 0
M  V30 6 C 33.7749 0.0 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 32.0429 0.0 0.0 0
M  V30 9 C 31.1769 -0.5 0.0 0
M  V30 10 C 30.3108 0.0 0.0 0
M  V30 11 O 29.4448 -0.5 0.0 0
M  V30 12 C 28.5788 0.0 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 26.8467 0.0 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 C 25.1147 0.0 0.0 0
M  V30 17 O 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 O 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 O 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekSPGH@HDLBNEK@lficodP@cIICdddddddddddddddddddejjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM00896

>  <Molecule Name 2>
BTM00896

>  <InChI>
InChI=1S/C30H62O14S/c1-2-3-4-5-6-7-8-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42-27-28-43-29-30-44-45(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
UYNWQGFJNQVCSH-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O14S

>  <Major_Isotope_Mass>
678.386028

>  <ALogP>
-4.0592

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00896

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJPHBXSFUOFPSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O11/c1-2-3-4-5-6-7-8-9-11-32-13-15-34-17-19-36-21-23-38-25-27-40-29-30-41-28-26-39-24-22-37-20-18-35-16-14-33-12-10-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
DJPHBXSFUOFPSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
598.4292

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 41.5692 -0.5 0.0 0
M  V30 2 C 40.7031 0.0 0.0 0
M  V30 3 O 40.7031 0.9999 0.0 0
M  V30 4 C 39.8371 -0.4999 0.0 0
M  V30 5 O 38.9711 0.0 0.0 0
M  V30 6 C 39.8371 -1.5 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 40.7031 -2.0 0.0 0
M  V30 9 C 38.9711 -1.9999 0.0 0
M  V30 10 O 37.239 0.0 0.0 0
M  V30 11 C 38.1051 -1.4999 0.0 0
M  V30 12 O 38.9711 -2.9999 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 37.239 -1.9999 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 O 34.641 -0.5 0.0 0
M  V30 17 C 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 O 32.0429 0.0 0.0 0
M  V30 20 C 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 O 29.4448 -0.5 0.0 0
M  V30 23 C 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 O 26.8467 0.0 0.0 0
M  V30 26 C 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 O 24.2487 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 O 21.6506 0.0 0.0 0
M  V30 32 C 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 O 19.0525 -0.5 0.0 0
M  V30 35 C 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 O 16.4544 0.0 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 O 13.8564 -0.5 0.0 0
M  V30 41 C 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 O 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 O 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 O 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 O 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 O 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 57 C -0.866 0.0 0.0 0
M  V30 58 C 0.0 -1.4999 0.0 0
M  V30 59 C -1.732 -0.4999 0.0 0
M  V30 60 C -0.866 -1.9999 0.0 0
M  V30 61 C -1.732 -1.4999 0.0 0
M  V30 62 C -2.598 -1.9999 0.0 0
M  V30 63 C -3.4641 -1.4999 0.0 0
M  V30 64 C -4.3301 -1.9999 0.0 0
M  V30 65 C -5.1961 -1.4999 0.0 0
M  V30 66 C -6.0621 -1.9999 0.0 0
M  V30 67 C -6.9282 -1.4999 0.0 0
M  V30 68 C -7.7942 -1.9999 0.0 0
M  V30 69 C -8.6602 -1.4999 0.0 0
M  V30 70 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 2 56 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 2 58 60
M  V30 60 2 59 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 9 11
M  V30 71 1 60 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gfODAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjrnjjhaQnOMUUUUUUUUUUUUUUUUUP@UUUP@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpOo_x@U?pO?Ox@M?sW?S_|u?tw?M_}M?sW?S_|

>  <Molecule Name>
BTM00897

>  <Molecule Name 2>
BTM00897

>  <InChI>
InChI=1S/C49H88O21/c1-2-3-4-5-6-7-8-9-42-10-12-43(13-11-42)68-40-38-66-36-34-64-32-30-62-28-26-60-24-22-58-20-18-56-16-14-55-15-17-57-19-21-59-23-25-61-27-29-63-31-33-65-35-37-67-39-41-69-49-46(52)44(50)45(51)47(70-49)48(53)54/h10-13,44-47,49-52H,2-9,14-41H2,1H3,(H,53,54)

>  <InChiKey>
QDEBLJHQAHQNOJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H88O21

>  <Major_Isotope_Mass>
1012.58181

>  <ALogP>
-4.1303

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00897

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVJPEAADAOKTOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H80O15/c1-2-3-4-5-6-7-8-9-42-10-12-43(13-11-42)58-41-40-57-39-38-56-37-36-55-35-34-54-33-32-53-31-30-52-29-28-51-27-26-50-25-24-49-23-22-48-21-20-47-19-18-46-17-16-45-15-14-44/h10-13,44H,2-9,14-41H2,1H3

>  <Precursor_InChIKey>
FVJPEAADAOKTOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
836.5497

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.1051 -0.5 0.0 0
M  V30 2 O 37.6051 -1.366 0.0 0
M  V30 3 O 38.6051 0.366 0.0 0
M  V30 4 O 37.239 0.0 0.0 0
M  V30 5 O 38.9711 -0.9999 0.0 0
M  V30 6 C 36.373 -0.5 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 34.641 -0.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 C 32.9089 -0.5 0.0 0
M  V30 11 O 32.0429 0.0 0.0 0
M  V30 12 C 31.1769 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 29.4448 -0.5 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 C 27.7128 -0.5 0.0 0
M  V30 17 O 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 C 25.1147 0.0 0.0 0
M  V30 20 O 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 O 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 O 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 C 17.3205 -0.5 0.0 0
M  V30 29 O 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 C 14.7224 0.0 0.0 0
M  V30 32 O 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 C 12.1243 -0.5 0.0 0
M  V30 35 O 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 O 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 O 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 O 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 O 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 49 C -0.866 0.0 0.0 0
M  V30 50 C 0.0 -1.4999 0.0 0
M  V30 51 C -1.732 -0.4999 0.0 0
M  V30 52 C -0.866 -1.9999 0.0 0
M  V30 53 C -1.732 -1.4999 0.0 0
M  V30 54 C -2.598 -1.9999 0.0 0
M  V30 55 C -3.4641 -1.4999 0.0 0
M  V30 56 C -4.3301 -1.9999 0.0 0
M  V30 57 C -5.1961 -1.4999 0.0 0
M  V30 58 C -6.0621 -1.9999 0.0 0
M  V30 59 C -6.9282 -1.4999 0.0 0
M  V30 60 C -7.7942 -1.9999 0.0 0
M  V30 61 C -8.6602 -1.4999 0.0 0
M  V30 62 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 2 50 52
M  V30 52 2 51 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egwpDh@HDLBNEK@lficodZQ]WP@cIICdddddddddddddddddddddhdldddefVmUUUUUUUUUUUUUUP@UUU@@@ !B]Gosny]|RHIWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?UpJWWS\CUpIWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00898

>  <Molecule Name 2>
BTM00898

>  <InChI>
InChI=1S/C43H80O18S/c1-2-3-4-5-6-7-8-9-42-10-12-43(13-11-42)60-40-38-58-36-34-56-32-30-54-28-26-52-24-22-50-20-18-48-16-14-47-15-17-49-19-21-51-23-25-53-27-29-55-31-33-57-35-37-59-39-41-61-62(44,45)46/h10-13H,2-9,14-41H2,1H3,(H,44,45,46)

>  <InChiKey>
MIMMXBZWNHVGFJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H80O18S

>  <Major_Isotope_Mass>
916.506537

>  <ALogP>
-2.5344

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00898

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVJPEAADAOKTOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H80O15/c1-2-3-4-5-6-7-8-9-42-10-12-43(13-11-42)58-41-40-57-39-38-56-37-36-55-35-34-54-33-32-53-31-30-52-29-28-51-27-26-50-25-24-49-23-22-48-21-20-47-19-18-46-17-16-45-15-14-44/h10-13,44H,2-9,14-41H2,1H3

>  <Precursor_InChIKey>
FVJPEAADAOKTOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
836.5497

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAH@@HIrVk^RdwKMkzjjjjISUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM00899

>  <Molecule Name 2>
BTM00899

>  <InChI>
InChI=1S/C20H38O9/c1-2-3-4-5-6-7-8-9-10-26-11-12-27-13-14-28-20-17(23)15(21)16(22)18(29-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)

>  <InChiKey>
ZYFTVMGGXZKTIE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O9

>  <Major_Isotope_Mass>
422.251583

>  <ALogP>
-4.6079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00899

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVNSFSOKRSZVEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-11-16-13-14-17-12-10-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
UVNSFSOKRSZVEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.2194

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@r@HHpSb`AFRRGIIIIIIIKUUUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM00900

>  <Molecule Name 2>
BTM00900

>  <InChI>
InChI=1S/C14H30O6S/c1-2-3-4-5-6-7-8-9-10-18-11-12-19-13-14-20-21(15,16)17/h2-14H2,1H3,(H,15,16,17)

>  <InChiKey>
USMLZGRXDHKWKU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOS(O)(=O)=O

>  <Synomyms>
2-[2-(Decyloxy)ethoxy]ethyl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O6S

>  <Major_Isotope_Mass>
326.17631

>  <ALogP>
-3.012

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00900

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVNSFSOKRSZVEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O3/c1-2-3-4-5-6-7-8-9-11-16-13-14-17-12-10-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
UVNSFSOKRSZVEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.2194

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 O 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 O 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 O 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@h@@HIrVk^SUInV[WuUUDijjjjjjjh@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM00901

>  <Molecule Name 2>
BTM00901

>  <InChI>
InChI=1S/C14H26O10/c1-2-20-3-4-21-5-6-22-7-8-23-14-11(17)9(15)10(16)12(24-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

>  <InChiKey>
QCRXWVAILAMPPW-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O10

>  <Major_Isotope_Mass>
354.152597

>  <ALogP>
-2.145

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00901

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCC

>  <Precursor_InChI>
InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1205

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~Ar@HHpSbk@BLddNRRRRRuUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00902

>  <Molecule Name 2>
BTM00902

>  <InChI>
InChI=1S/C8H18O7S/c1-2-12-3-4-13-5-6-14-7-8-15-16(9,10)11/h2-8H2,1H3,(H,9,10,11)

>  <InChiKey>
PMBFMGIEQXCBIJ-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O7S

>  <Major_Isotope_Mass>
258.077324

>  <ALogP>
-0.5491

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00902

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCC

>  <Precursor_InChI>
InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
WFSMVVDJSNMRAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1205

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 O 19.9185 0.0 0.0 0
M  V30 17 C 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 O 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 O 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 O 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 O 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PO@@@DBNIMKODjamghRTfyYm_UUUUUUUTQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00903

>  <Molecule Name 2>
BTM00903

>  <InChI>
InChI=1S/C24H46O15/c1-2-30-3-4-31-5-6-32-7-8-33-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-24-21(27)19(25)20(26)22(39-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
OUUGQGDSBJYRJX-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O15

>  <Major_Isotope_Mass>
574.283671

>  <ALogP>
-2.7995

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00903

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUDPPTPIUWYGFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
CUDPPTPIUWYGFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
398.2515

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.074 0.0 0.0 0
M  V30 2 O 35.824 -1.299 0.0 0
M  V30 3 O 34.324 1.299 0.0 0
M  V30 4 O 33.7749 -0.75 0.0 0
M  V30 5 O 36.373 0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 0.0 0.0 0
M  V30 11 O 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 O 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 O 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 O 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 O 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foo@Z@HHpSbkArvYpAFRRGIIIIIIIIIIIIKUUUUUUUUU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00904

>  <Molecule Name 2>
BTM00904

>  <InChI>
InChI=1S/C18H38O12S/c1-2-22-3-4-23-5-6-24-7-8-25-9-10-26-11-12-27-13-14-28-15-16-29-17-18-30-31(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
RRCNTPSTIRFUQW-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O12S

>  <Major_Isotope_Mass>
478.208398

>  <ALogP>
-1.2036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00904

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUDPPTPIUWYGFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
CUDPPTPIUWYGFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
398.2515

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.239 2.9999 0.0 0
M  V30 2 C 36.373 2.5 0.0 0
M  V30 3 O 35.507 3.0 0.0 0
M  V30 4 C 36.373 1.4999 0.0 0
M  V30 5 O 35.507 1.0 0.0 0
M  V30 6 C 37.239 0.9999 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 38.1051 1.4999 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 O 34.641 -0.5 0.0 0
M  V30 11 C 36.373 -0.4999 0.0 0
M  V30 12 O 38.1051 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 36.373 -1.5 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 O 32.0429 0.0 0.0 0
M  V30 17 C 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 O 29.4448 -0.5 0.0 0
M  V30 20 C 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 O 26.8467 0.0 0.0 0
M  V30 23 C 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 O 24.2487 -0.5 0.0 0
M  V30 26 C 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 O 21.6506 0.0 0.0 0
M  V30 29 C 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 O 19.0525 -0.5 0.0 0
M  V30 32 C 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 O 16.4544 0.0 0.0 0
M  V30 35 C 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 O 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 O 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 O 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 O 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 O 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 O 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 54 C -0.866 0.0 0.0 0
M  V30 55 C 0.0 -1.4999 0.0 0
M  V30 56 C -1.732 -0.4999 0.0 0
M  V30 57 C -0.866 -1.9999 0.0 0
M  V30 58 C -1.732 -1.4999 0.0 0
M  V30 59 C -2.598 -1.9999 0.0 0
M  V30 60 C -3.4641 -1.4999 0.0 0
M  V30 61 C -4.3301 -1.9999 0.0 0
M  V30 62 C -5.1961 -1.4999 0.0 0
M  V30 63 C -6.0621 -1.9999 0.0 0
M  V30 64 C -6.9282 -1.4999 0.0 0
M  V30 65 C -7.7942 -1.9999 0.0 0
M  V30 66 C -8.6602 -1.4999 0.0 0
M  V30 67 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 2 53 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 2 55 57
M  V30 57 2 56 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 9 11
M  V30 68 1 57 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glID@T@@@B@apdZKGaITF[GdHerUV`vYInV[WuUUUUUUUUUUUUe]UUQB`]NZjjjjjjjjjjjjjjjj`@jjj`@@@ !BRCuH?Gy_UswHw_x?R@J~wu_]rMuHwU_|_e}WwU\BU}uW?E_]U?qWwU\BU}uW?E_]UpIWwU_|U}uW@e_]U?qWwU\BU}uW?E_]U?qWwU\BU}uW@e_]U?qWwU\BU}uW@e_]UpIWwU\BU}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00905

>  <Molecule Name 2>
BTM00905

>  <InChI>
InChI=1S/C47H84O20/c1-2-3-4-5-6-7-8-9-40-10-12-41(13-11-40)65-38-36-63-34-32-61-30-28-59-26-24-57-22-20-55-18-16-53-14-15-54-17-19-56-21-23-58-25-27-60-29-31-62-33-35-64-37-39-66-47-44(50)42(48)43(49)45(67-47)46(51)52/h10-13,42-45,47-50H,2-9,14-39H2,1H3,(H,51,52)

>  <InChiKey>
CGKAHSSQXLTNCA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H84O20

>  <Major_Isotope_Mass>
968.555595

>  <ALogP>
-3.9994

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00905

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBALLGBRGQTMMZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H76O14/c1-2-3-4-5-6-7-8-9-40-10-12-41(13-11-40)55-39-38-54-37-36-53-35-34-52-33-32-51-31-30-50-29-28-49-27-26-48-25-24-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-42/h10-13,42H,2-9,14-39H2,1H3

>  <Precursor_InChIKey>
FBALLGBRGQTMMZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
792.5235

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.507 0.0 0.0 0
M  V30 2 O 36.007 -0.866 0.0 0
M  V30 3 O 35.007 0.866 0.0 0
M  V30 4 O 34.641 -0.5 0.0 0
M  V30 5 O 36.373 0.4999 0.0 0
M  V30 6 C 33.7749 0.0 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 32.0429 0.0 0.0 0
M  V30 9 C 31.1769 -0.5 0.0 0
M  V30 10 C 30.3108 0.0 0.0 0
M  V30 11 O 29.4448 -0.5 0.0 0
M  V30 12 C 28.5788 0.0 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 26.8467 0.0 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 C 25.1147 0.0 0.0 0
M  V30 17 O 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 O 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 O 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 O 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 O 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 46 C -0.866 0.0 0.0 0
M  V30 47 C 0.0 -1.4999 0.0 0
M  V30 48 C -1.732 -0.4999 0.0 0
M  V30 49 C -0.866 -1.9999 0.0 0
M  V30 50 C -1.732 -1.4999 0.0 0
M  V30 51 C -2.598 -1.9999 0.0 0
M  V30 52 C -3.4641 -1.4999 0.0 0
M  V30 53 C -4.3301 -1.9999 0.0 0
M  V30 54 C -5.1961 -1.4999 0.0 0
M  V30 55 C -6.0621 -1.9999 0.0 0
M  V30 56 C -6.9282 -1.4999 0.0 0
M  V30 57 C -7.7942 -1.9999 0.0 0
M  V30 58 C -8.6602 -1.4999 0.0 0
M  V30 59 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 2 47 49
M  V30 49 2 48 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 49 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pHh@HDLBNEK@lficodZQ]P@cIICdddddddddddddddddddeDedddd`xujjjjjjjjjjjjjj@Bjjh@@@ !B\wbt~E_]rKvW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?UpJWWS\CU?qWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00906

>  <Molecule Name 2>
BTM00906

>  <InChI>
InChI=1S/C41H76O17S/c1-2-3-4-5-6-7-8-9-40-10-12-41(13-11-40)57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-15-46-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-59(42,43)44/h10-13H,2-9,14-39H2,1H3,(H,42,43,44)

>  <InChiKey>
JZGSEQNWXSFEME-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H76O17S

>  <Major_Isotope_Mass>
872.480322

>  <ALogP>
-2.4035

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00906

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBALLGBRGQTMMZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H76O14/c1-2-3-4-5-6-7-8-9-40-10-12-41(13-11-40)55-39-38-54-37-36-53-35-34-52-33-32-51-31-30-50-29-28-49-27-26-48-25-24-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-42/h10-13,42H,2-9,14-39H2,1H3

>  <Precursor_InChIKey>
FBALLGBRGQTMMZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
792.5235

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 O 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 O 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 O 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPM@@@DBNIMKODjadfyYm_UUUUUUUQEFjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM00907

>  <Molecule Name 2>
BTM00907

>  <InChI>
InChI=1S/C27H52O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-33-14-15-34-16-17-35-18-19-36-20-21-37-27-24(30)22(28)23(29)25(38-27)26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)

>  <InChiKey>
HHODRIFROUUSQF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H52O11

>  <Major_Isotope_Mass>
552.350962

>  <ALogP>
-5.7337

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00907

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGJLRCKXPUPYKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
XGJLRCKXPUPYKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.3188

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 -0.75 0.0 0
M  V30 2 O 33.0249 -2.049 0.0 0
M  V30 3 O 34.5249 0.549 0.0 0
M  V30 4 O 32.4759 0.0 0.0 0
M  V30 5 O 35.074 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 O 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 20.7846 -0.75 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 O 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgw@J@HHpSbkA@DYIH\dddddddddddejjjjjjjjj@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM00908

>  <Molecule Name 2>
BTM00908

>  <InChI>
InChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)

>  <InChiKey>
WNCBVFJYAHNHDS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H44O8S

>  <Major_Isotope_Mass>
456.275689

>  <ALogP>
-4.1378

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00908

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGJLRCKXPUPYKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-16-18-25-20-21-26-19-17-24-15-13-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
XGJLRCKXPUPYKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.3188

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 O 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 O 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 O 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 O 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 O 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@X@@HIrVk^ST^tfyYm_UUUUTRfjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00909

>  <Molecule Name 2>
BTM00909

>  <InChI>
InChI=1S/C18H34O12/c1-2-24-3-4-25-5-6-26-7-8-27-9-10-28-11-12-29-18-15(21)13(19)14(20)16(30-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

>  <InChiKey>
JUPOTWQERYFJMU-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCC)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O12

>  <Major_Isotope_Mass>
442.205027

>  <ALogP>
-2.4068

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00909

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCC)CCO

>  <Precursor_InChI>
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1729

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 O 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 O 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 O 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffuAJ@HHpSbkAr@HrRPyIIIIIIIKUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00910

>  <Molecule Name 2>
BTM00910

>  <InChI>
InChI=1S/C12H26O9S/c1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-22(13,14)15/h2-12H2,1H3,(H,13,14,15)

>  <InChiKey>
OJICVVAVGYWGEX-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCC)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O9S

>  <Major_Isotope_Mass>
346.129753

>  <ALogP>
-0.8109

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00910

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCC)CCO

>  <Precursor_InChI>
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
NJRFAMBTWHGSDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1729

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 O 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 O 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 O 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 O 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 O 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 O 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 39 C -0.866 0.0 0.0 0
M  V30 40 C 0.0 -1.4999 0.0 0
M  V30 41 C -1.732 -0.4999 0.0 0
M  V30 42 C -0.866 -1.9999 0.0 0
M  V30 43 C -1.732 -1.4999 0.0 0
M  V30 44 C -2.598 -1.9999 0.0 0
M  V30 45 C -3.4641 -1.4999 0.0 0
M  V30 46 C -4.3301 -1.9999 0.0 0
M  V30 47 C -5.1961 -1.4999 0.0 0
M  V30 48 C -6.0621 -1.9999 0.0 0
M  V30 49 C -6.9282 -1.4999 0.0 0
M  V30 50 C -7.7942 -1.9999 0.0 0
M  V30 51 C -8.6602 -1.4999 0.0 0
M  V30 52 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 9 11
M  V30 53 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebzpO@@@DBNIMKODjamghRTfyYm_UUUUUUUVUuUUDTeUZjjjjjjjjjjj`@jjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}u?pwO]]|MswW?C\}uwpwO]]|MswW_C\}uwpOo_x@UpHO@ox@MpKW_S\Buwtw@m]}MpKW_S\B

>  <Molecule Name>
BTM00911

>  <Molecule Name 2>
BTM00911

>  <InChI>
InChI=1S/C37H64O15/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)50-28-26-48-24-22-46-20-18-44-16-14-43-15-17-45-19-21-47-23-25-49-27-29-51-37-34(40)32(38)33(39)35(52-37)36(41)42/h10-13,32-35,37-40H,2-9,14-29H2,1H3,(H,41,42)

>  <InChiKey>
WRIQZRUOSIQXGT-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H64O15

>  <Major_Isotope_Mass>
748.424521

>  <ALogP>
-3.3449

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00911

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXPRRHYTDCWGRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

>  <Precursor_InChIKey>
XXPRRHYTDCWGRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
572.3924

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.5166 -0.5 0.0 0
M  V30 2 O 22.0166 -1.366 0.0 0
M  V30 3 O 23.0166 0.366 0.0 0
M  V30 4 O 21.6506 0.0 0.0 0
M  V30 5 O 23.3826 -1.0 0.0 0
M  V30 6 C 20.7846 -0.5 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 19.0525 -0.5 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 O 16.4544 0.0 0.0 0
M  V30 12 C 15.5884 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 O 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 O 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 C -0.866 0.0 0.0 0
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 C -1.732 -0.4999 0.0 0
M  V30 34 C -0.866 -1.9999 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 C -2.598 -1.9999 0.0 0
M  V30 37 C -3.4641 -1.4999 0.0 0
M  V30 38 C -4.3301 -1.9999 0.0 0
M  V30 39 C -5.1961 -1.4999 0.0 0
M  V30 40 C -6.0621 -1.9999 0.0 0
M  V30 41 C -6.9282 -1.4999 0.0 0
M  V30 42 C -7.7942 -1.9999 0.0 0
M  V30 43 C -8.6602 -1.4999 0.0 0
M  V30 44 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPCH@HDLBNEK@lfic`@cIICddddddddddddhdldddeBbmUUUUUUUUP@UUU@@@ !B]Gosny]|RHIWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?UpJWWS\CUpIWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00912

>  <Molecule Name 2>
BTM00912

>  <InChI>
InChI=1S/C31H56O12S/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)42-28-26-40-24-22-38-20-18-36-16-14-35-15-17-37-19-21-39-23-25-41-27-29-43-44(32,33)34/h10-13H,2-9,14-29H2,1H3,(H,32,33,34)

>  <InChiKey>
AJMIMOSFEVIRIA-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>
23-(4-Nonylphenoxy)-3,6,9,12,15,18,21-heptaoxatricosan-1-yl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H56O12S

>  <Major_Isotope_Mass>
652.349248

>  <ALogP>
-1.749

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00912

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXPRRHYTDCWGRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H56O9/c1-2-3-4-5-6-7-8-9-30-10-12-31(13-11-30)40-29-28-39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-32/h10-13,32H,2-9,14-29H2,1H3

>  <Precursor_InChIKey>
XXPRRHYTDCWGRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
572.3924

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 N 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 13.8564 -1.5 0.0 0
M  V30 19 O 12.9903 1.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 12.9903 -2.0 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 12.9903 -3.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRXI@@O@DBNIMKDfdfyYm_YgWUUUTQQjjjjjfjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?u?pH@c\}bKwW_C\}uwpwO]_|MswW_C\}uwpwO]_|MswW_@

>  <Molecule Name>
BTM00913

>  <Molecule Name 2>
BTM00913

>  <InChI>
InChI=1S/C26H49NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(29)27(16-18-28)17-19-35-26-23(32)21(30)22(31)24(36-26)25(33)34/h21-24,26,28,30-32H,2-19H2,1H3,(H,33,34)

>  <InChiKey>
QAKKYWSYZNBIOB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H49NO9

>  <Major_Isotope_Mass>
519.340732

>  <ALogP>
-6.8116

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00913

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJESJEJNMGVQLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(N(CCO)CCO)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)21(16-18-22)17-19-23/h22-23H,2-19H2,1H3

>  <Precursor_InChIKey>
VJESJEJNMGVQLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.3086

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 N 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 20.7846 -2.25 0.0 0
M  V30 11 O 19.4855 1.5 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 19.4855 -3.0 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 O 19.4855 -4.5 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{`r@NPQ`bg@BLddNRbbrVRRRRRRuUSUUUUUP@@ !BmGos^}_|bOsW_]\BuwwW?Gx?_`CW_Xa}u?rH?M]}upKW_]_|uwwW?M]}upKW_]_|uwwW?M]}

>  <Molecule Name>
BTM00914

>  <Molecule Name 2>
BTM00914

>  <InChI>
InChI=1S/C20H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)21(16-18-22)17-19-27-28(24,25)26/h22H,2-19H2,1H3,(H,24,25,26)

>  <InChiKey>
SJGKCGMEEFAEAC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(N(CCO)CCOS(O)(=O)=O)CCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H41NO6S

>  <Major_Isotope_Mass>
423.265459

>  <ALogP>
-5.2157

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00914

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJESJEJNMGVQLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(N(CCO)CCO)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)21(16-18-22)17-19-23/h22-23H,2-19H2,1H3

>  <Precursor_InChIKey>
VJESJEJNMGVQLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
343.3086

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 40.7031 3.0 0.0 0
M  V30 2 C 39.8371 2.5 0.0 0
M  V30 3 O 38.9711 3.0 0.0 0
M  V30 4 C 39.8371 1.5 0.0 0
M  V30 5 O 38.9711 1.0 0.0 0
M  V30 6 C 40.7031 1.0 0.0 0
M  V30 7 C 38.9711 0.0 0.0 0
M  V30 8 O 41.5692 1.5 0.0 0
M  V30 9 C 40.7031 0.0 0.0 0
M  V30 10 O 38.1051 -0.5 0.0 0
M  V30 11 C 39.8371 -0.4999 0.0 0
M  V30 12 O 41.5692 -0.4999 0.0 0
M  V30 13 C 37.239 0.0 0.0 0
M  V30 14 O 39.8371 -1.4999 0.0 0
M  V30 15 C 36.373 -0.5 0.0 0
M  V30 16 O 35.507 0.0 0.0 0
M  V30 17 C 34.641 -0.5 0.0 0
M  V30 18 C 33.7749 0.0 0.0 0
M  V30 19 O 32.9089 -0.5 0.0 0
M  V30 20 C 32.0429 0.0 0.0 0
M  V30 21 C 31.1769 -0.5 0.0 0
M  V30 22 O 30.3108 0.0 0.0 0
M  V30 23 C 29.4448 -0.5 0.0 0
M  V30 24 C 28.5788 0.0 0.0 0
M  V30 25 O 27.7128 -0.5 0.0 0
M  V30 26 C 26.8467 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 O 25.1147 0.0 0.0 0
M  V30 29 C 24.2487 -0.5 0.0 0
M  V30 30 C 23.3826 0.0 0.0 0
M  V30 31 O 22.5166 -0.5 0.0 0
M  V30 32 C 21.6506 0.0 0.0 0
M  V30 33 C 20.7846 -0.5 0.0 0
M  V30 34 O 19.9185 0.0 0.0 0
M  V30 35 C 19.0525 -0.5 0.0 0
M  V30 36 C 18.1865 0.0 0.0 0
M  V30 37 O 17.3205 -0.5 0.0 0
M  V30 38 C 16.4544 0.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 O 14.7224 0.0 0.0 0
M  V30 41 C 13.8564 -0.5 0.0 0
M  V30 42 C 12.9903 0.0 0.0 0
M  V30 43 O 12.1243 -0.5 0.0 0
M  V30 44 C 11.2583 0.0 0.0 0
M  V30 45 C 10.3923 -0.5 0.0 0
M  V30 46 C 9.5262 0.0 0.0 0
M  V30 47 C 8.6602 -0.5 0.0 0
M  V30 48 C 7.7942 0.0 0.0 0
M  V30 49 C 6.9282 -0.5 0.0 0
M  V30 50 C 6.0621 0.0 0.0 0
M  V30 51 C 5.1961 -0.5 0.0 0
M  V30 52 C 4.3301 0.0 0.0 0
M  V30 53 C 3.4641 -0.5 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiypH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00915

>  <Molecule Name 2>
BTM00915

>  <InChI>
InChI=1S/C40H78O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-29-30-54-31-32-55-33-34-56-40-37(43)35(41)36(42)38(57-40)39(44)45/h35-38,40-43H,2-34H2,1H3,(H,44,45)

>  <InChiKey>
LRWGFPOOYVPICI-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O17

>  <Major_Isotope_Mass>
830.523901

>  <ALogP>
-6.8071

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00915

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJGDXIUISWQNSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-36-17-19-38-21-23-40-25-27-42-29-31-44-33-34-45-32-30-43-28-26-41-24-22-39-20-18-37-16-14-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
FJGDXIUISWQNSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
654.4918

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 0.0 0.0 0
M  V30 2 O 39.4711 -0.866 0.0 0
M  V30 3 O 38.4711 0.866 0.0 0
M  V30 4 O 38.1051 -0.5 0.0 0
M  V30 5 O 39.8371 0.5 0.0 0
M  V30 6 C 37.239 0.0 0.0 0
M  V30 7 C 36.373 -0.5 0.0 0
M  V30 8 O 35.507 0.0 0.0 0
M  V30 9 C 34.641 -0.5 0.0 0
M  V30 10 C 33.7749 0.0 0.0 0
M  V30 11 O 32.9089 -0.5 0.0 0
M  V30 12 C 32.0429 0.0 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 30.3108 0.0 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 C 28.5788 0.0 0.0 0
M  V30 17 O 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 C 25.9807 -0.5 0.0 0
M  V30 20 O 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 C 23.3826 0.0 0.0 0
M  V30 23 O 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 C 20.7846 -0.5 0.0 0
M  V30 26 O 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 C 18.1865 0.0 0.0 0
M  V30 29 O 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 C 15.5884 -0.5 0.0 0
M  V30 32 O 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 C 12.9903 0.0 0.0 0
M  V30 35 O 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 C 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehppGH@HDLBNEK@lficodP@cIICdddddddddddddddddddddejjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM00916

>  <Molecule Name 2>
BTM00916

>  <InChI>
InChI=1S/C34H70O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-38-15-16-39-17-18-40-19-20-41-21-22-42-23-24-43-25-26-44-27-28-45-29-30-46-31-32-47-33-34-48-49(35,36)37/h2-34H2,1H3,(H,35,36,37)

>  <InChiKey>
GKSUJIPATSOAHY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H70O14S

>  <Major_Isotope_Mass>
734.448628

>  <ALogP>
-5.2112

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00916

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJGDXIUISWQNSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-36-17-19-38-21-23-40-25-27-42-29-31-44-33-34-45-32-30-43-28-26-41-24-22-39-20-18-37-16-14-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
FJGDXIUISWQNSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
654.4918

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 41.5692 -0.5 0.0 0
M  V30 2 C 40.7031 0.0 0.0 0
M  V30 3 O 40.7031 0.9999 0.0 0
M  V30 4 C 39.8371 -0.4999 0.0 0
M  V30 5 O 38.9711 0.0 0.0 0
M  V30 6 C 39.8371 -1.5 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 40.7031 -2.0 0.0 0
M  V30 9 C 38.9711 -1.9999 0.0 0
M  V30 10 O 37.239 0.0 0.0 0
M  V30 11 C 38.1051 -1.4999 0.0 0
M  V30 12 O 38.9711 -2.9999 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 37.239 -1.9999 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 O 34.641 -0.5 0.0 0
M  V30 17 C 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 O 32.0429 0.0 0.0 0
M  V30 20 C 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 O 29.4448 -0.5 0.0 0
M  V30 23 C 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 O 26.8467 0.0 0.0 0
M  V30 26 C 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 O 24.2487 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 O 21.6506 0.0 0.0 0
M  V30 32 C 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 O 19.0525 -0.5 0.0 0
M  V30 35 C 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 O 16.4544 0.0 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 O 13.8564 -0.5 0.0 0
M  V30 41 C 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 O 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 C 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaqpH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM00917

>  <Molecule Name 2>
BTM00917

>  <InChI>
InChI=1S/C39H76O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-45-14-15-46-16-17-47-18-19-48-20-21-49-22-23-50-24-25-51-26-27-52-28-29-53-30-31-54-32-33-55-39-36(42)34(40)35(41)37(56-39)38(43)44/h34-37,39-42H,2-33H2,1H3,(H,43,44)

>  <InChiKey>
SNOYOVYWQYCGTQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H76O17

>  <Major_Isotope_Mass>
816.508251

>  <ALogP>
-6.5191

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00917

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPEAHLRGZPDLOT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-14-35-16-18-37-20-22-39-24-26-41-28-30-43-32-33-44-31-29-42-27-25-40-23-21-38-19-17-36-15-13-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
JPEAHLRGZPDLOT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
640.4761

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.1051 -0.5 0.0 0
M  V30 2 O 37.6051 -1.366 0.0 0
M  V30 3 O 38.6051 0.366 0.0 0
M  V30 4 O 37.239 0.0 0.0 0
M  V30 5 O 38.9711 -0.9999 0.0 0
M  V30 6 C 36.373 -0.5 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 34.641 -0.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 C 32.9089 -0.5 0.0 0
M  V30 11 O 32.0429 0.0 0.0 0
M  V30 12 C 31.1769 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 29.4448 -0.5 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 C 27.7128 -0.5 0.0 0
M  V30 17 O 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 C 25.1147 0.0 0.0 0
M  V30 20 O 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 O 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 O 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 C 17.3205 -0.5 0.0 0
M  V30 29 O 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 C 14.7224 0.0 0.0 0
M  V30 32 O 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 C 12.1243 -0.5 0.0 0
M  V30 35 O 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PGH@HDLBNEK@lficodP@cIICdddddddddddddddddddddmUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM00918

>  <Molecule Name 2>
BTM00918

>  <InChI>
InChI=1S/C33H68O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42-24-25-43-26-27-44-28-29-45-30-31-46-32-33-47-48(34,35)36/h2-33H2,1H3,(H,34,35,36)

>  <InChiKey>
JRJGKDSTAKYQMA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H68O14S

>  <Major_Isotope_Mass>
720.432978

>  <ALogP>
-4.9232

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00918

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPEAHLRGZPDLOT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O11/c1-2-3-4-5-6-7-8-9-10-11-12-14-35-16-18-37-20-22-39-24-26-41-28-30-43-32-33-44-31-29-42-27-25-40-23-21-38-19-17-36-15-13-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
JPEAHLRGZPDLOT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
640.4761

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.4999 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 O 12.9903 0.0 0.0 0
M  V30 6 C 13.8564 -1.4999 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 14.7224 -1.9999 0.0 0
M  V30 9 C 12.9903 -1.9999 0.0 0
M  V30 10 O 11.2583 0.0 0.0 0
M  V30 11 C 12.1243 -1.4999 0.0 0
M  V30 12 O 12.9903 -3.0 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 11.2583 -1.9999 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 O 8.6602 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 O 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 C -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 C -2.598 -1.9999 0.0 0
M  V30 33 C -3.4641 -1.4999 0.0 0
M  V30 34 C -4.3301 -1.9999 0.0 0
M  V30 35 C -5.1961 -1.4999 0.0 0
M  V30 36 C -6.0621 -1.9999 0.0 0
M  V30 37 C -6.9282 -1.4999 0.0 0
M  V30 38 C -7.7942 -1.9999 0.0 0
M  V30 39 C -8.6602 -1.4999 0.0 0
M  V30 40 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPM@@@DBNIMKODjadfyYm_UUUVUuUUDTn^Zjjjjjjj`@jjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpOo_x@UpHO?Ox@M?sW?S_|u?tw?M_}M?sW?S_|

>  <Molecule Name>
BTM00919

>  <Molecule Name 2>
BTM00919

>  <InChI>
InChI=1S/C29H48O11/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)38-20-18-36-16-14-35-15-17-37-19-21-39-29-26(32)24(30)25(31)27(40-29)28(33)34/h10-13,24-27,29-32H,2-9,14-21H2,1H3,(H,33,34)

>  <InChiKey>
ATSZKOQIUCIADL-UHFFFAOYSA-N

>  <SMILES>
O(CCOC1=CC=C(C=C1)CCCCCCCCC)CCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H48O11

>  <Major_Isotope_Mass>
572.319662

>  <ALogP>
-2.6939

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00919

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTXPMECBRCEYCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC1=CC=C(C=C1)CCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H40O5/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)28-21-20-27-19-18-26-17-16-25-15-14-24/h10-13,24H,2-9,14-21H2,1H3

>  <Precursor_InChIKey>
UTXPMECBRCEYCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
396.2875

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 O 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -2.598 -1.9999 0.0 0
M  V30 25 C -3.4641 -1.4999 0.0 0
M  V30 26 C -4.3301 -1.9999 0.0 0
M  V30 27 C -5.1961 -1.4999 0.0 0
M  V30 28 C -6.0621 -1.9999 0.0 0
M  V30 29 C -6.9282 -1.4999 0.0 0
M  V30 30 C -7.7942 -1.9999 0.0 0
M  V30 31 C -8.6602 -1.4999 0.0 0
M  V30 32 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPAH@HDLBNEK@`@cIICddddddhdldddeTtmUUUUP@UUU@@@ !B\{bt^C^}RGuW?C^}U?sWoU_|M{uW?C^}U?pwoU_|M{uW?O]}_`BW@o_|_`CW@m]}u?sW_]\BuwwW?M]}upH

>  <Molecule Name>
BTM00920

>  <Molecule Name 2>
BTM00920

>  <InChI>
InChI=1S/C23H40O8S/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)30-20-18-28-16-14-27-15-17-29-19-21-31-32(24,25)26/h10-13H,2-9,14-21H2,1H3,(H,24,25,26)

>  <InChiKey>
JYUQOKPBOVCAMU-UHFFFAOYSA-N

>  <SMILES>
O(CCOC1=CC=C(C=C1)CCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H40O8S

>  <Major_Isotope_Mass>
476.244389

>  <ALogP>
-1.098

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00920

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTXPMECBRCEYCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC1=CC=C(C=C1)CCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H40O5/c1-2-3-4-5-6-7-8-9-22-10-12-23(13-11-22)28-21-20-27-19-18-26-17-16-25-15-14-24/h10-13,24H,2-9,14-21H2,1H3

>  <Precursor_InChIKey>
UTXPMECBRCEYCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
396.2875

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.5 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 27.2798 4.4999 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.4999 0.0 0
M  V30 6 C 29.8778 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 O 25.9807 -0.75 0.0 0
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.7499 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 -2.25 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 O 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 O 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 O 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPE@@@DBNIMKODjdfyYm_UUUUUTQQjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00921

>  <Molecule Name 2>
BTM00921

>  <InChI>
InChI=1S/C23H44O10/c1-2-3-4-5-6-7-8-9-10-11-29-12-13-30-14-15-31-16-17-32-23-20(26)18(24)19(25)21(33-23)22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)

>  <InChiKey>
RJCLSPHQHNYMHR-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O10

>  <Major_Isotope_Mass>
480.293448

>  <ALogP>
-5.0268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00921

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASULYNFXTCGEAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O4/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-21-17-15-20-13-11-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
ASULYNFXTCGEAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2613

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 O 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficAr@HHpSbk@BLddNRRRRRRRRRVjjjjjjj@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00922

>  <Molecule Name 2>
BTM00922

>  <InChI>
InChI=1S/C17H36O7S/c1-2-3-4-5-6-7-8-9-10-11-21-12-13-22-14-15-23-16-17-24-25(18,19)20/h2-17H2,1H3,(H,18,19,20)

>  <InChiKey>
MNWURJLLZZSCBW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O7S

>  <Major_Isotope_Mass>
384.218174

>  <ALogP>
-3.4309

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00922

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASULYNFXTCGEAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O4/c1-2-3-4-5-6-7-8-9-10-12-19-14-16-21-17-15-20-13-11-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
ASULYNFXTCGEAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2613

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 1.0 0.0 0
M  V30 2 C 19.0525 1.5 0.0 0
M  V30 3 O 19.0525 2.5 0.0 0
M  V30 4 C 18.1865 1.0 0.0 0
M  V30 5 O 17.3205 1.5 0.0 0
M  V30 6 C 18.1865 0.0 0.0 0
M  V30 7 C 16.4544 1.0 0.0 0
M  V30 8 O 19.0525 -0.4999 0.0 0
M  V30 9 C 17.3205 -0.4999 0.0 0
M  V30 10 O 15.5884 1.5 0.0 0
M  V30 11 C 16.4544 0.0 0.0 0
M  V30 12 O 17.3205 -1.4999 0.0 0
M  V30 13 C 14.7224 1.0 0.0 0
M  V30 14 O 15.5884 -0.4999 0.0 0
M  V30 15 O 14.7224 0.0 0.0 0
M  V30 16 C 13.8564 1.5 0.0 0
M  V30 17 O 12.9903 1.0 0.0 0
M  V30 18 C 12.1243 1.5 0.0 0
M  V30 19 C 11.2583 1.0 0.0 0
M  V30 20 O 10.3923 1.5 0.0 0
M  V30 21 C 9.5262 1.0 0.0 0
M  V30 22 C 8.6602 1.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 7.7942 0.9999 0.0 0
M  V30 25 C 8.6602 -0.4999 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPE@@@DBNIMKG@llbfbTTrVaRRTRVRRRRDTFfZjjjfjh@Jjjh@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_@~}?`AW@`?|?`@w?M_}M?sW?S_|u?tw?M_}M?p

>  <Molecule Name>
BTM00923

>  <Molecule Name 2>
BTM00923

>  <InChI>
InChI=1S/C25H38O10/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)33-15-14-32-16-19(26)34-25-22(29)20(27)21(28)23(35-25)24(30)31/h10-13,20-23,25,27-29H,2-9,14-16H2,1H3,(H,30,31)

>  <InChiKey>
YSHQPJOYEZFFBN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H38O10

>  <Major_Isotope_Mass>
498.246497

>  <ALogP>
-2.5941

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00923

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.2144

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 O 5.1961 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 C -3.4641 -1.4999 0.0 0
M  V30 21 C -4.3301 -1.9999 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 25 C -7.7942 -1.9999 0.0 0
M  V30 26 C -8.6602 -1.4999 0.0 0
M  V30 27 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{aP@B@PpVdfumUYWUUTLVjZj`@jjj@@@ !B?e?HoU_]ewqWw_y_ewqWwY]|U}vW_E_]@W}W?I]]MpMW?E\}UxIWOU^BUsuW`e\}UxIWOP

>  <Molecule Name>
BTM00924

>  <Molecule Name 2>
BTM00924

>  <InChI>
InChI=1S/C21H33NO5/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)27-15-14-26-17-20(23)22-16-21(24)25/h10-13H,2-9,14-17H2,1H3,(H,22,23)(H,24,25)

>  <InChiKey>
NTZNWBLPXDGDNF-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H33NO5

>  <Major_Isotope_Mass>
379.235873

>  <ALogP>
-1.6285

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00924

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
RAQHOBRSMPMJIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.2144

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 N 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 12.9903 -2.25 0.0 0
M  V30 19 O 11.6913 1.4999 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 11.6913 -3.0 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 11.6913 -4.5 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoaH@O@PSdmVRuInV[WvYuuUDijjjjjfjjjh@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~Wwy@rKwHoT`B_e?HoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM00925

>  <Molecule Name 2>
BTM00925

>  <InChI>
InChI=1S/C20H37NO9/c1-2-3-4-5-6-7-8-9-14(23)21(10-12-22)11-13-29-20-17(26)15(24)16(25)18(30-20)19(27)28/h15-18,20,22,24-26H,2-13H2,1H3,(H,27,28)

>  <InChiKey>
MRZKFFIJDOSYHN-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCC)(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO9

>  <Major_Isotope_Mass>
435.246832

>  <ALogP>
-5.0836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00925

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BPXGKRUSMCVZAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC)(N(CCO)CCO)=O

>  <Precursor_InChI>
InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17/h16-17H,2-13H2,1H3

>  <Precursor_InChIKey>
BPXGKRUSMCVZAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.2147

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 N 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 8.6602 -1.4999 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 O 7.7942 -2.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffu`r@NPQ`bg@BLddNRbbrVRRRuUSUUUP@@ !BmGos^}\Bb@KW_]\BuwwW@gx?_`CW_Xa}upI~O}]}upKW_]\BuwwW@m]}

>  <Molecule Name>
BTM00926

>  <Molecule Name 2>
BTM00926

>  <InChI>
InChI=1S/C14H29NO6S/c1-2-3-4-5-6-7-8-9-14(17)15(10-12-16)11-13-21-22(18,19)20/h16H,2-13H2,1H3,(H,18,19,20)

>  <InChiKey>
QHKRGYWRCPOSHA-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCC)(N(CCO)CCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H29NO6S

>  <Major_Isotope_Mass>
339.171559

>  <ALogP>
-3.4877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00926

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BPXGKRUSMCVZAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC)(N(CCO)CCO)=O

>  <Precursor_InChI>
InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-14(18)15(10-12-16)11-13-17/h16-17H,2-13H2,1H3

>  <Precursor_InChIKey>
BPXGKRUSMCVZAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.2147

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.4448 -0.4999 0.0 0
M  V30 2 C 28.5788 0.0 0.0 0
M  V30 3 O 28.5788 1.0 0.0 0
M  V30 4 C 27.7128 -0.5 0.0 0
M  V30 5 O 26.8467 0.0 0.0 0
M  V30 6 C 27.7128 -1.4999 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 28.5788 -1.9999 0.0 0
M  V30 9 C 26.8467 -2.0 0.0 0
M  V30 10 O 25.1147 0.0 0.0 0
M  V30 11 C 25.9807 -1.5 0.0 0
M  V30 12 O 26.8467 -3.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 25.1147 -2.0 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 O 22.5166 -0.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 O 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 O 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 O 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 O 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 O 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 O 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 O 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUP@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00927

>  <Molecule Name 2>
BTM00927

>  <InChI>
InChI=1S/C26H50O16/c1-2-32-3-4-33-5-6-34-7-8-35-9-10-36-11-12-37-13-14-38-15-16-39-17-18-40-19-20-41-26-23(29)21(27)22(28)24(42-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
AZWNSLWQVASODU-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O16

>  <Major_Isotope_Mass>
618.309886

>  <ALogP>
-2.9304

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00927

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YENAMIVHUIKARM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O10/c1-2-22-5-6-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-4-3-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
YENAMIVHUIKARM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.2777

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 -0.75 0.0 0
M  V30 2 O 38.2211 -2.049 0.0 0
M  V30 3 O 39.7211 0.549 0.0 0
M  V30 4 O 37.6721 0.0 0.0 0
M  V30 5 O 40.2701 -1.5 0.0 0
M  V30 6 C 36.373 -0.75 0.0 0
M  V30 7 C 35.074 0.0 0.0 0
M  V30 8 O 33.7749 -0.75 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 C 31.1769 -0.75 0.0 0
M  V30 11 O 29.8778 0.0 0.0 0
M  V30 12 C 28.5788 -0.75 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 25.9807 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 23.3826 -0.75 0.0 0
M  V30 17 O 22.0836 0.0 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 O 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 O 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 O 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 O 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPKH@HDLBNEK@lfico`@cIICddddddddddddddmUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM00928

>  <Molecule Name 2>
BTM00928

>  <InChI>
InChI=1S/C20H42O13S/c1-2-24-3-4-25-5-6-26-7-8-27-9-10-28-11-12-29-13-14-30-15-16-31-17-18-32-19-20-33-34(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
WCXSAJVXHRNWDG-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O13S

>  <Major_Isotope_Mass>
522.234612

>  <ALogP>
-1.3345

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00928

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YENAMIVHUIKARM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O10/c1-2-22-5-6-24-9-10-26-13-14-28-17-18-30-20-19-29-16-15-27-12-11-25-8-7-23-4-3-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
YENAMIVHUIKARM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.2777

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 21.6506 0.0 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 O 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 O 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 O 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 O 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 42 C -0.866 0.0 0.0 0
M  V30 43 C 0.0 -1.4999 0.0 0
M  V30 44 C -1.732 -0.4999 0.0 0
M  V30 45 C -0.866 -1.9999 0.0 0
M  V30 46 C -1.732 -1.4999 0.0 0
M  V30 47 C -2.598 -1.9999 0.0 0
M  V30 48 C -3.4641 -1.4999 0.0 0
M  V30 49 C -4.3301 -1.9999 0.0 0
M  V30 50 C -5.1961 -1.4999 0.0 0
M  V30 51 C -6.0621 -1.9999 0.0 0
M  V30 52 C -6.9282 -1.4999 0.0 0
M  V30 53 C -7.7942 -1.9999 0.0 0
M  V30 54 C -8.6602 -1.4999 0.0 0
M  V30 55 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 2 43 45
M  V30 45 2 44 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 9 11
M  V30 56 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enqp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUVUuUUDTMmZjjjjjjjjjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?R@J~wu_]rMuHwU_|_e}WwU\BU}uW@e_]U?qWwU_|U}uW@e_]UpIWwU_|U}uW@e_]UpIWwU_|U}uW@e_]UpIWwU_|U}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00929

>  <Molecule Name 2>
BTM00929

>  <InChI>
InChI=1S/C39H68O16/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)53-30-28-51-26-24-49-22-20-47-18-16-45-14-15-46-17-19-48-21-23-50-25-27-52-29-31-54-39-36(42)34(40)35(41)37(55-39)38(43)44/h10-13,34-37,39-42H,2-9,14-31H2,1H3,(H,43,44)

>  <InChiKey>
KCTQHNQEFZNSNV-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H68O16

>  <Major_Isotope_Mass>
792.450736

>  <ALogP>
-3.3484

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00929

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

>  <Precursor_InChIKey>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
616.4186

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.1147 0.0 0.0 0
M  V30 2 O 25.6147 -0.866 0.0 0
M  V30 3 O 24.6147 0.866 0.0 0
M  V30 4 O 24.2487 -0.5 0.0 0
M  V30 5 O 25.9807 0.5 0.0 0
M  V30 6 C 23.3826 0.0 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 21.6506 0.0 0.0 0
M  V30 9 C 20.7846 -0.5 0.0 0
M  V30 10 C 19.9185 0.0 0.0 0
M  V30 11 O 19.0525 -0.5 0.0 0
M  V30 12 C 18.1865 0.0 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 16.4544 0.0 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 13.8564 -0.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 O 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 O 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 34 C -0.866 0.0 0.0 0
M  V30 35 C 0.0 -1.4999 0.0 0
M  V30 36 C -1.732 -0.4999 0.0 0
M  V30 37 C -0.866 -1.9999 0.0 0
M  V30 38 C -1.732 -1.4999 0.0 0
M  V30 39 C -2.598 -1.9999 0.0 0
M  V30 40 C -3.4641 -1.4999 0.0 0
M  V30 41 C -4.3301 -1.9999 0.0 0
M  V30 42 C -5.1961 -1.4999 0.0 0
M  V30 43 C -6.0621 -1.9999 0.0 0
M  V30 44 C -6.9282 -1.4999 0.0 0
M  V30 45 C -7.7942 -1.9999 0.0 0
M  V30 46 C -8.6602 -1.4999 0.0 0
M  V30 47 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 2 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo_PKH@HDLBNEK@lfico`@cIICdddddddddddddeDeddddbZUjjjjjjjjjj@Bjjh@@@ !B]Oos^u_|B@HwoU_|u{uW?C^}U?pwoU_|M{uW?C^}U?pwoU_|M{uW?C^}U?sWoU_|M{uW?C^}U?pwoU_|M{uW?O]}_`BW@o_|_`CW@m]}upKW_]_|uwwW?M]}upH

>  <Molecule Name>
BTM00930

>  <Molecule Name 2>
BTM00930

>  <InChI>
InChI=1S/C33H60O13S/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)45-30-28-43-26-24-41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-25-27-44-29-31-46-47(34,35)36/h10-13H,2-9,14-31H2,1H3,(H,34,35,36)

>  <InChiKey>
SPRDWZPIHOHLNP-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H60O13S

>  <Major_Isotope_Mass>
696.375463

>  <ALogP>
-1.7525

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00930

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCOCCOCCOCCOC=1C=CC(=CC1)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

>  <Precursor_InChIKey>
FBWNMEQMRUMQSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
616.4186

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 C -2.598 -1.9999 0.0 0
M  V30 30 C -3.4641 -1.4999 0.0 0
M  V30 31 C -4.3301 -1.9999 0.0 0
M  V30 32 C -5.1961 -1.4999 0.0 0
M  V30 33 C -6.0621 -1.9999 0.0 0
M  V30 34 C -6.9282 -1.4999 0.0 0
M  V30 35 C -7.7942 -1.9999 0.0 0
M  V30 36 C -8.6602 -1.4999 0.0 0
M  V30 37 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 38 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVPE@@@DBNIMKODjdfyYm_UUVUuUUDTVvZjjjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?R@J~wu_]rMuHwU\B_e}WwU_|U}uW@e_]U?qWwU\BU}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00931

>  <Molecule Name 2>
BTM00931

>  <InChI>
InChI=1S/C27H44O10/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)35-18-16-33-14-15-34-17-19-36-27-24(30)22(28)23(29)25(37-27)26(31)32/h10-13,22-25,27-30H,2-9,14-19H2,1H3,(H,31,32)

>  <InChiKey>
NNSRECYOJKPFLY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O10

>  <Major_Isotope_Mass>
528.293448

>  <ALogP>
-2.6904

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00931

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIJRVWRFZGXKMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)25-19-18-24-17-16-23-15-14-22/h10-13,22H,2-9,14-19H2,1H3

>  <Precursor_InChIKey>
ZIJRVWRFZGXKMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.2613

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -3.4641 -1.4999 0.0 0
M  V30 23 C -4.3301 -1.9999 0.0 0
M  V30 24 C -5.1961 -1.4999 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -6.9282 -1.4999 0.0 0
M  V30 27 C -7.7942 -1.9999 0.0 0
M  V30 28 C -8.6602 -1.4999 0.0 0
M  V30 29 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAr@HHpSbk@BLddNRRRRTRVRRRRSeZjjj`@jjj@@@ !B\wbt~E_]rKvW_E_]e?qWwY]|U}vW_E_]ewqWwPE?UpJWWS\CU?qWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00932

>  <Molecule Name 2>
BTM00932

>  <InChI>
InChI=1S/C21H36O7S/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)27-18-16-25-14-15-26-17-19-28-29(22,23)24/h10-13H,2-9,14-19H2,1H3,(H,22,23,24)

>  <InChiKey>
GYJFYRKHKPMLJY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H36O7S

>  <Major_Isotope_Mass>
432.218174

>  <ALogP>
-1.0945

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00932

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIJRVWRFZGXKMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)25-19-18-24-17-16-23-15-14-22/h10-13,22H,2-9,14-19H2,1H3

>  <Precursor_InChIKey>
ZIJRVWRFZGXKMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.2613

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 6.9282 -1.4999 0.0 0
M  V30 19 O 6.0621 0.9999 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 6.0621 -2.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.0621 -2.9999 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgaH@O@PSdmVRuInV[WvYuuQJZjjjjijjj`@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~Wwy@rKwHoT`B_e?HoT`BrKuH@lb}

>  <Molecule Name>
BTM00933

>  <Molecule Name 2>
BTM00933

>  <InChI>
InChI=1S/C18H33NO9/c1-2-3-4-5-6-7-12(21)19(8-10-20)9-11-27-18-15(24)13(22)14(23)16(28-18)17(25)26/h13-16,18,20,22-24H,2-11H2,1H3,(H,25,26)

>  <InChiKey>
HVVFGXXZMBWCLY-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO9

>  <Major_Isotope_Mass>
407.215532

>  <ALogP>
-4.5076

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00933

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZQAYFWUOCXLKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-12(16)13(8-10-14)9-11-15/h14-15H,2-11H2,1H3

>  <Precursor_InChIKey>
FZQAYFWUOCXLKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
231.1834

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 N 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 6.9282 -1.4999 0.0 0
M  V30 11 O 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.0621 -2.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby`r@NPQ`bg@BLddNRbbrVRRuUSUUT@@ !B|wbt^Ha}uwvH?Ha}b@JH_Wx@_c~H?M\BbGu~@H`BbGvH?Ha}b@H

>  <Molecule Name>
BTM00934

>  <Molecule Name 2>
BTM00934

>  <InChI>
InChI=1S/C12H25NO6S/c1-2-3-4-5-6-7-12(15)13(8-10-14)9-11-19-20(16,17)18/h14H,2-11H2,1H3,(H,16,17,18)

>  <InChiKey>
AIXFLORHFKKTLW-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOS(O)(=O)=O)CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H25NO6S

>  <Major_Isotope_Mass>
311.140259

>  <ALogP>
-2.9117

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00934

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZQAYFWUOCXLKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-12(16)13(8-10-14)9-11-15/h14-15H,2-11H2,1H3

>  <Precursor_InChIKey>
FZQAYFWUOCXLKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
231.1834

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 O 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 O 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 O 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 O 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ah@@HIrVk^STZS\lvojjjjISUUUUUUUUP@@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00935

>  <Molecule Name 2>
BTM00935

>  <InChI>
InChI=1S/C16H30O11/c1-2-22-3-4-23-5-6-24-7-8-25-9-10-26-16-13(19)11(17)12(18)14(27-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

>  <InChiKey>
HYHIRAMVEBWXAA-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O11

>  <Major_Isotope_Mass>
398.178812

>  <ALogP>
-2.2759

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00935

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GTAKOUPXIUWZIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
GTAKOUPXIUWZIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1467

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@J@HHpSbkA@DYIH\ddddddmUUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00936

>  <Molecule Name 2>
BTM00936

>  <InChI>
InChI=1S/C10H22O8S/c1-2-14-3-4-15-5-6-16-7-8-17-9-10-18-19(11,12)13/h2-10H2,1H3,(H,11,12,13)

>  <InChiKey>
ABNOFUKMNOLQEC-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O8S

>  <Major_Isotope_Mass>
302.103539

>  <ALogP>
-0.68

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00936

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GTAKOUPXIUWZIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
GTAKOUPXIUWZIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1467

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.7499 0.0 0
M  V30 2 C 35.074 0.0 0.0 0
M  V30 3 O 35.074 1.5 0.0 0
M  V30 4 C 33.7749 -0.75 0.0 0
M  V30 5 O 32.4759 0.0 0.0 0
M  V30 6 C 33.7749 -2.2499 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 35.074 -2.9999 0.0 0
M  V30 9 C 32.4759 -3.0 0.0 0
M  V30 10 O 29.8778 0.0 0.0 0
M  V30 11 C 31.1769 -2.25 0.0 0
M  V30 12 O 32.4759 -4.5 0.0 0
M  V30 13 C 28.5788 -0.75 0.0 0
M  V30 14 O 29.8778 -3.0 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 O 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 O 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 O 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 O 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 O 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 O 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPG@@@DBNIMKODjamghTfyYm_UUUUUUTQQjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00937

>  <Molecule Name 2>
BTM00937

>  <InChI>
InChI=1S/C22H42O14/c1-2-28-3-4-29-5-6-30-7-8-31-9-10-32-11-12-33-13-14-34-15-16-35-22-19(25)17(23)18(24)20(36-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
CBEAVRBJGNFALL-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCOCCOCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O14

>  <Major_Isotope_Mass>
530.257456

>  <ALogP>
-2.6686

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00937

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJWQOENWHPEPKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCO)CCOCCOCCOCC

>  <Precursor_InChI>
InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
PJWQOENWHPEPKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.2253

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.75 0.0 0
M  V30 2 O 30.4269 -2.049 0.0 0
M  V30 3 O 31.9269 0.549 0.0 0
M  V30 4 O 29.8778 0.0 0.0 0
M  V30 5 O 32.4759 -1.5 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 O 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 O 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 O 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 O 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 O 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{Aj@HHpSbkArvX@cIICdddddddddddmUUUUUUUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00938

>  <Molecule Name 2>
BTM00938

>  <InChI>
InChI=1S/C16H34O11S/c1-2-20-3-4-21-5-6-22-7-8-23-9-10-24-11-12-25-13-14-26-15-16-27-28(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
YDTLBYMQOCPZIB-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOS(O)(=O)=O)CCOCCOCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O11S

>  <Major_Isotope_Mass>
434.182183

>  <ALogP>
-1.0727

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00938

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJWQOENWHPEPKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCO)CCOCCOCCOCC

>  <Precursor_InChI>
InChI=1S/C16H34O8/c1-2-18-5-6-20-9-10-22-13-14-24-16-15-23-12-11-21-8-7-19-4-3-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
PJWQOENWHPEPKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.2253

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 -1.9999 0.0 0
M  V30 2 O 10.7583 -2.866 0.0 0
M  V30 3 O 11.7583 -1.1339 0.0 0
M  V30 4 O 12.1243 -2.4999 0.0 0
M  V30 5 C 10.3923 -1.4999 0.0 0
M  V30 6 C 10.3923 -0.4999 0.0 0
M  V30 7 C 9.5262 -1.9999 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -1.5 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 9 10
M  V30 34 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPMH@HDLLbfikgo`P@cIIKDeeEddeLheELhaIEceh@JjjfjjjZH@@ !Bw|fUx@`B_c|wOXb}_k}~opb}_c|wOXb}uwpwO]]|MswW_C\}_c?W_C\}?g?W@c^}_`Bw_Wx?upHw@`b}M{wWoP

>  <Molecule Name>
BTM00939

>  <Molecule Name 2>
BTM00939

>  <InChI>
InChI=1S/C21H30O11S/c1-12(13-8-10-14(11-9-13)33(28,29)30)6-4-2-3-5-7-15(22)31-21-18(25)16(23)17(24)19(32-21)20(26)27/h8-12,16-19,21,23-25H,2-7H2,1H3,(H,26,27)(H,28,29,30)

>  <InChiKey>
IRPJPYJTCJXFRM-UHFFFAOYSA-N

>  <SMILES>
OS(=O)(=O)C=1C=CC(=CC1)C(C)CCCCCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O11S

>  <Major_Isotope_Mass>
490.150883

>  <ALogP>
-1.7064

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00939

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXGROFOELRCPHY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OS(=O)(=O)C=1C=CC(=CC1)C(C)CCCCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)

>  <Precursor_InChIKey>
ZXGROFOELRCPHY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.1187

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.4855 -3.0 0.0 0
M  V30 2 O 18.7355 -4.299 0.0 0
M  V30 3 O 20.2355 -1.7009 0.0 0
M  V30 4 O 20.7846 -3.75 0.0 0
M  V30 5 C 18.1865 -2.25 0.0 0
M  V30 6 C 18.1865 -0.75 0.0 0
M  V30 7 C 16.8874 -3.0 0.0 0
M  V30 8 C 16.8874 0.0 0.0 0
M  V30 9 C 15.5884 -2.25 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0 CFG=2
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 N 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 11 10
M  V30 11 1 11 12
M  V30 12 1 11 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`r@BpQcOQ`BLddlRVTVRRTrTEIZ@BjjijX`j`@ !BPA[JKwx@u{wW?Gx?uwwW_Wx?u{wW@gx?u{wW?M^}upKWo]\B_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM00940

>  <Molecule Name 2>
BTM00940

>  <InChI>
InChI=1S/C17H25NO6S/c1-13(14-8-10-15(11-9-14)25(22,23)24)6-4-2-3-5-7-16(19)18-12-17(20)21/h8-11,13H,2-7,12H2,1H3,(H,18,19)(H,20,21)(H,22,23,24)

>  <InChiKey>
JBMDWPTWXMJRBZ-UHFFFAOYSA-N

>  <SMILES>
OS(=O)(=O)C=1C=CC(=CC1)C(C)CCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H25NO6S

>  <Major_Isotope_Mass>
371.140259

>  <ALogP>
-0.7408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00940

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXGROFOELRCPHY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OS(=O)(=O)C=1C=CC(=CC1)C(C)CCCCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C15H22O5S/c1-12(6-4-2-3-5-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)

>  <Precursor_InChIKey>
ZXGROFOELRCPHY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.1187

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.5 0.0 0
M  V30 2 C 35.507 0.0 0.0 0
M  V30 3 O 35.507 0.9999 0.0 0
M  V30 4 C 34.641 -0.4999 0.0 0
M  V30 5 O 33.7749 0.0 0.0 0
M  V30 6 C 34.641 -1.5 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 35.507 -2.0 0.0 0
M  V30 9 C 33.7749 -1.9999 0.0 0
M  V30 10 O 32.0429 0.0 0.0 0
M  V30 11 C 32.9089 -1.4999 0.0 0
M  V30 12 O 33.7749 -2.9999 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 32.0429 -1.9999 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 O 29.4448 -0.5 0.0 0
M  V30 17 C 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 O 26.8467 0.0 0.0 0
M  V30 20 C 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 O 24.2487 -0.5 0.0 0
M  V30 23 C 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 O 21.6506 0.0 0.0 0
M  V30 26 C 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 O 19.0525 -0.5 0.0 0
M  V30 29 C 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 C 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 O 13.8564 -0.5 0.0 0
M  V30 35 C 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 O 11.2583 0.0 0.0 0
M  V30 38 C 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 O 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 O 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 O 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 O 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 51 C -0.866 0.0 0.0 0
M  V30 52 C 0.0 -1.4999 0.0 0
M  V30 53 C -1.732 -0.4999 0.0 0
M  V30 54 C -0.866 -1.9999 0.0 0
M  V30 55 C -1.732 -1.4999 0.0 0
M  V30 56 C -2.598 -1.9999 0.0 0
M  V30 57 C -3.4641 -1.4999 0.0 0
M  V30 58 C -4.3301 -1.9999 0.0 0
M  V30 59 C -5.1961 -1.4999 0.0 0
M  V30 60 C -6.0621 -1.9999 0.0 0
M  V30 61 C -6.9282 -1.4999 0.0 0
M  V30 62 C -7.7942 -1.9999 0.0 0
M  V30 63 C -8.6602 -1.4999 0.0 0
M  V30 64 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 2 50 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 2 53 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 9 11
M  V30 65 1 54 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
g`LDAd@@@B@apdZKGaITF[GdHerUV`rS\lvojjjjjjjjjjjkJzjjbEEYluUUUUUUUUUUUUUUU@AUUU@@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpOo_x@UpHO@ox@M?sW?S_|u?tw?M_}M?sW?S_|

>  <Molecule Name>
BTM00941

>  <Molecule Name 2>
BTM00941

>  <InChI>
InChI=1S/C45H80O19/c1-2-3-4-5-6-7-8-9-38-10-12-39(13-11-38)62-36-34-60-32-30-58-28-26-56-24-22-54-20-18-52-16-14-51-15-17-53-19-21-55-23-25-57-27-29-59-31-33-61-35-37-63-45-42(48)40(46)41(47)43(64-45)44(49)50/h10-13,40-43,45-48H,2-9,14-37H2,1H3,(H,49,50)

>  <InChiKey>
XZCMBOBCQJIEJH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C45H80O19

>  <Major_Isotope_Mass>
924.52938

>  <ALogP>
-3.8685

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00941

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIHIUFRJMOAJFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H72O13/c1-2-3-4-5-6-7-8-9-38-10-12-39(13-11-38)52-37-36-51-35-34-50-33-32-49-31-30-48-29-28-47-27-26-46-25-24-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40/h10-13,40H,2-9,14-37H2,1H3

>  <Precursor_InChIKey>
WIHIUFRJMOAJFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
748.4972

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.9089 -0.5 0.0 0
M  V30 2 O 32.4089 -1.366 0.0 0
M  V30 3 O 33.4089 0.366 0.0 0
M  V30 4 O 32.0429 0.0 0.0 0
M  V30 5 O 33.7749 -0.9999 0.0 0
M  V30 6 C 31.1769 -0.5 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 29.4448 -0.5 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 C 27.7128 -0.5 0.0 0
M  V30 11 O 26.8467 0.0 0.0 0
M  V30 12 C 25.9807 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 24.2487 -0.5 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 C 22.5166 -0.5 0.0 0
M  V30 17 O 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 O 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 O 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 O 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 O 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 O 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 O 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 O 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 O 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 43 C -0.866 0.0 0.0 0
M  V30 44 C 0.0 -1.4999 0.0 0
M  V30 45 C -1.732 -0.4999 0.0 0
M  V30 46 C -0.866 -1.9999 0.0 0
M  V30 47 C -1.732 -1.4999 0.0 0
M  V30 48 C -2.598 -1.9999 0.0 0
M  V30 49 C -3.4641 -1.4999 0.0 0
M  V30 50 C -4.3301 -1.9999 0.0 0
M  V30 51 C -5.1961 -1.4999 0.0 0
M  V30 52 C -6.0621 -1.9999 0.0 0
M  V30 53 C -6.9282 -1.4999 0.0 0
M  V30 54 C -7.7942 -1.9999 0.0 0
M  V30 55 C -8.6602 -1.4999 0.0 0
M  V30 56 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 2 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 2 45 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaqp@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddhdldddeZzmUUUUUUUUUUUUP@UUU@@@ !B]Gosny]|RHIWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?U?rWWS\CU?qWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00942

>  <Molecule Name 2>
BTM00942

>  <InChI>
InChI=1S/C39H72O16S/c1-2-3-4-5-6-7-8-9-38-10-12-39(13-11-38)54-36-34-52-32-30-50-28-26-48-24-22-46-20-18-44-16-14-43-15-17-45-19-21-47-23-25-49-27-29-51-31-33-53-35-37-55-56(40,41)42/h10-13H,2-9,14-37H2,1H3,(H,40,41,42)

>  <InChiKey>
KQPQAPADWNLFQD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H72O16S

>  <Major_Isotope_Mass>
828.454107

>  <ALogP>
-2.2726

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00942

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WIHIUFRJMOAJFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H72O13/c1-2-3-4-5-6-7-8-9-38-10-12-39(13-11-38)52-37-36-51-35-34-50-33-32-49-31-30-48-29-28-47-27-26-46-25-24-45-23-22-44-21-20-43-19-18-42-17-16-41-15-14-40/h10-13,40H,2-9,14-37H2,1H3

>  <Precursor_InChIKey>
WIHIUFRJMOAJFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
748.4972

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 O 25.1147 0.0 0.0 0
M  V30 17 C 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 O 22.5166 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 O 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 O 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 O 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 O 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 O 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 O 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUTQQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00943

>  <Molecule Name 2>
BTM00943

>  <InChI>
InChI=1S/C28H54O17/c1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-28-25(31)23(29)24(30)26(45-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
FESCFJDWUSHKBI-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O17

>  <Major_Isotope_Mass>
662.3361

>  <ALogP>
-3.0613

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00943

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUIHSBSMRCNZOZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O11/c1-2-24-5-6-26-9-10-28-13-14-30-17-18-32-21-22-33-20-19-31-16-15-29-12-11-27-8-7-25-4-3-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
XUIHSBSMRCNZOZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
486.304

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 0.0 0.0 0
M  V30 2 O 29.0788 -0.866 0.0 0
M  V30 3 O 28.0788 0.866 0.0 0
M  V30 4 O 27.7128 -0.5 0.0 0
M  V30 5 O 29.4448 0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 25.1147 0.0 0.0 0
M  V30 9 C 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 O 22.5166 -0.5 0.0 0
M  V30 12 C 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 19.9185 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 O 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 O 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 O 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPGH@HDLBNEK@lficodP@cIICdddddddddddddddejjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM00944

>  <Molecule Name 2>
BTM00944

>  <InChI>
InChI=1S/C22H46O14S/c1-2-26-3-4-27-5-6-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-17-18-34-19-20-35-21-22-36-37(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
NKIAKYPITSZKDR-UHFFFAOYSA-N

>  <SMILES>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O14S

>  <Major_Isotope_Mass>
566.260827

>  <ALogP>
-1.4654

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00944

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUIHSBSMRCNZOZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O11/c1-2-24-5-6-26-9-10-28-13-14-30-17-18-32-21-22-33-20-19-31-16-15-29-12-11-27-8-7-25-4-3-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
XUIHSBSMRCNZOZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
486.304

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 O 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPE@@@DBNIMKODjdfyYm_UUUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM00945

>  <Molecule Name 2>
BTM00945

>  <InChI>
InChI=1S/C22H42O10/c1-2-3-4-5-6-7-8-9-10-28-11-12-29-13-14-30-15-16-31-22-19(25)17(23)18(24)20(32-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
FKNQMQMFTDFFHW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O10

>  <Major_Isotope_Mass>
466.277798

>  <ALogP>
-4.7388

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00945

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKODLHVFJRCQME-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O4/c1-2-3-4-5-6-7-8-9-11-18-13-15-20-16-14-19-12-10-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
UKODLHVFJRCQME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2457

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 O 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Ar@HHpSbk@BLddNRRRRRRRRRuUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM00946

>  <Molecule Name 2>
BTM00946

>  <InChI>
InChI=1S/C16H34O7S/c1-2-3-4-5-6-7-8-9-10-20-11-12-21-13-14-22-15-16-23-24(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
KUPWKEUDAXXONU-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>
2-{2-[2-(Decyloxy)ethoxy]ethoxy}ethyl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O7S

>  <Major_Isotope_Mass>
370.202524

>  <ALogP>
-3.1429

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00946

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKODLHVFJRCQME-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O4/c1-2-3-4-5-6-7-8-9-11-18-13-15-20-16-14-19-12-10-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
UKODLHVFJRCQME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2457

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAH@@HIrVk^RdwKMkzjjjjheMUUUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM00947

>  <Molecule Name 2>
BTM00947

>  <InChI>
InChI=1S/C22H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-14-29-15-16-30-22-19(25)17(23)18(24)20(31-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
KIIALFLNWBMQNZ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O9

>  <Major_Isotope_Mass>
450.282883

>  <ALogP>
-5.1839

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00947

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZLWQVJVINEILY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
AZLWQVJVINEILY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.2507

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 O 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@r@HHpSb`AFRRGIIIIIIIIKUUUUUUP@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM00948

>  <Molecule Name 2>
BTM00948

>  <InChI>
InChI=1S/C16H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14-21-15-16-22-23(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
CJWXGVNXFJTQFT-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>
2-[2-(Dodecyloxy)ethoxy]ethyl hydrogen sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O6S

>  <Major_Isotope_Mass>
354.20761

>  <ALogP>
-3.588

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00948

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZLWQVJVINEILY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
AZLWQVJVINEILY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.2507

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 O 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 O 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoAH@@HIrVk^RdwKMkzjjjjbTuUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM00949

>  <Molecule Name 2>
BTM00949

>  <InChI>
InChI=1S/C21H40O9/c1-2-3-4-5-6-7-8-9-10-11-27-12-13-28-14-15-29-21-18(24)16(22)17(23)19(30-21)20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)

>  <InChiKey>
CBYYTQZXKDPMPE-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O9

>  <Major_Isotope_Mass>
436.267233

>  <ALogP>
-4.8959

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00949

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHLNZBMSRRDBRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-12-17-14-15-18-13-11-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
JHLNZBMSRRDBRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.2351

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 O 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffu@r@HHpSb`AFRRGIIIIIIIIZjjjjjh@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM00950

>  <Molecule Name 2>
BTM00950

>  <InChI>
InChI=1S/C15H32O6S/c1-2-3-4-5-6-7-8-9-10-11-19-12-13-20-14-15-21-22(16,17)18/h2-15H2,1H3,(H,16,17,18)

>  <InChiKey>
CGVYRMATNNEWDH-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O6S

>  <Major_Isotope_Mass>
340.19196

>  <ALogP>
-3.3

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00950

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHLNZBMSRRDBRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-12-17-14-15-18-13-11-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
JHLNZBMSRRDBRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.2351

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 15.5884 -1.5 0.0 0
M  V30 19 O 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 14.7224 -1.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 14.7224 -2.9999 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVXI@@O@DBNIMKDfdfyYm_YgWUUUUQEFjjjjjZjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}bKwW_C\}uwpwO]]|MswW?C\}uwpwO]_|MswW_C\}uwp

>  <Molecule Name>
BTM00951

>  <Molecule Name 2>
BTM00951

>  <InChI>
InChI=1S/C28H53NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)29(18-20-30)19-21-37-28-25(34)23(32)24(33)26(38-28)27(35)36/h23-26,28,30,32-34H,2-21H2,1H3,(H,35,36)

>  <InChiKey>
CUYDICUFRTZMGC-UHFFFAOYSA-N

>  <SMILES>
N(C(CCCCCCCCCCCCCCCCC)=O)(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H53NO9

>  <Major_Isotope_Mass>
547.372032

>  <ALogP>
-7.3876

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00951

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGZOMURMPLSSKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(CCCCCCCCCCCCCCCCC)=O)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h24-25H,2-21H2,1H3

>  <Precursor_InChIKey>
XGZOMURMPLSSKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.3399

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 15.5884 -1.5 0.0 0
M  V30 11 O 14.7224 1.0 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 14.7224 -1.9999 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 O 14.7224 -2.9999 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgw`r@NPQ`bg@BLddNRbbrVRRRRRRRuUSUUUUUU@@@ !BmGos^}\Bb@KW_]\BuwwW@gx?_`CW_Xa}upJH@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW@m]}upKW_P

>  <Molecule Name>
BTM00952

>  <Molecule Name 2>
BTM00952

>  <InChI>
InChI=1S/C22H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23(18-20-24)19-21-29-30(26,27)28/h24H,2-21H2,1H3,(H,26,27,28)

>  <InChiKey>
VXMXJMGIEVDTBS-UHFFFAOYSA-N

>  <SMILES>
N(C(CCCCCCCCCCCCCCCCC)=O)(CCO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H45NO6S

>  <Major_Isotope_Mass>
451.296759

>  <ALogP>
-5.7917

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00952

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGZOMURMPLSSKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(CCCCCCCCCCCCCCCCC)=O)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C22H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h24-25H,2-21H2,1H3

>  <Precursor_InChIKey>
XGZOMURMPLSSKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.3399

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPI@@@DBNIMKODdfyYm_UUUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM00953

>  <Molecule Name 2>
BTM00953

>  <InChI>
InChI=1S/C23H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-14-15-30-16-17-31-23-20(26)18(24)19(25)21(32-23)22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)

>  <InChiKey>
ONDIILRRNQIEFL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O9

>  <Major_Isotope_Mass>
464.298533

>  <ALogP>
-5.4719

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00953

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTRMBXZHMWADJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-16-17-20-15-13-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
RTRMBXZHMWADJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.2664

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 O 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}@r@HHpSb`AFRRGIIIIIIIIIZjjjjjj`@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM00954

>  <Molecule Name 2>
BTM00954

>  <InChI>
InChI=1S/C17H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-15-22-16-17-23-24(18,19)20/h2-17H2,1H3,(H,18,19,20)

>  <InChiKey>
GPHSQVBETPHGQE-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O6S

>  <Major_Isotope_Mass>
368.22326

>  <ALogP>
-3.876

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00954

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTRMBXZHMWADJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-16-17-20-15-13-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
RTRMBXZHMWADJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.2664

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 N 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 15.5884 -2.25 0.0 0
M  V30 19 O 14.2894 1.5 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 14.2894 -2.9999 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 14.2894 -4.5 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXI@@O@DBNIMKDfdfyYm_YgWUUQEFjjjjjZjjjj@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@I~Wwy@rKuWOT`B_e?HoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM00955

>  <Molecule Name 2>
BTM00955

>  <InChI>
InChI=1S/C22H41NO9/c1-2-3-4-5-6-7-8-9-10-11-16(25)23(12-14-24)13-15-31-22-19(28)17(26)18(27)20(32-22)21(29)30/h17-20,22,24,26-28H,2-15H2,1H3,(H,29,30)

>  <InChiKey>
BDQGXENMVRMVAR-UHFFFAOYSA-N

>  <SMILES>
N(C(CCCCCCCCCCC)=O)(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41NO9

>  <Major_Isotope_Mass>
463.278132

>  <ALogP>
-5.6596

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00955

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(CCCCCCCCCCC)=O)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3

>  <Precursor_InChIKey>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.246

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 O 9.5262 1.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 9.5262 -1.9999 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 O 9.5262 -3.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}`r@NPQ`bg@BLddNRbbrVRRRRuUSUUUU@@@ !B|wbt^Ha}uwvH?Ha}b@JH_Wx@_c~H?M_|bGwW_Xc|bGvH@ha}b@JH_Xc|bGvH?@

>  <Molecule Name>
BTM00956

>  <Molecule Name 2>
BTM00956

>  <InChI>
InChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-8-9-10-11-16(19)17(12-14-18)13-15-23-24(20,21)22/h18H,2-15H2,1H3,(H,20,21,22)

>  <InChiKey>
XTUDESPLSRTKAW-UHFFFAOYSA-N

>  <SMILES>
N(C(CCCCCCCCCCC)=O)(CCO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H33NO6S

>  <Major_Isotope_Mass>
367.202859

>  <ALogP>
-4.0637

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00956

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(CCCCCCCCCCC)=O)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3

>  <Precursor_InChIKey>
AOMUHOFOVNGZAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.246

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 O 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPE@@@DBNIMKODjdfyYm_UUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM00957

>  <Molecule Name 2>
BTM00957

>  <InChI>
InChI=1S/C24H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-14-31-15-16-32-17-18-33-24-21(27)19(25)20(26)22(34-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
PDHOGHMPUKPNJK-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O10

>  <Major_Isotope_Mass>
494.309098

>  <ALogP>
-5.3148

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00957

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKMHSNTVILORFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
FKMHSNTVILORFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
318.277

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 O 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesAr@HHpSbk@BLddNRRRRRRRRRRuUUUUUUT@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM00958

>  <Molecule Name 2>
BTM00958

>  <InChI>
InChI=1S/C18H38O7S/c1-2-3-4-5-6-7-8-9-10-11-12-22-13-14-23-15-16-24-17-18-25-26(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
SBSKZXOUCHIBBW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>
Triethylene glycol lauryl ether sulfate

>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O7S

>  <Major_Isotope_Mass>
398.233825

>  <ALogP>
-3.7189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00958

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKMHSNTVILORFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
FKMHSNTVILORFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
318.277

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 O 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 O 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 O 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 36 C -0.866 0.0 0.0 0
M  V30 37 C 0.0 -1.4999 0.0 0
M  V30 38 C -1.732 -0.4999 0.0 0
M  V30 39 C -0.866 -1.9999 0.0 0
M  V30 40 C -1.732 -1.4999 0.0 0
M  V30 41 C -2.598 -1.9999 0.0 0
M  V30 42 C -3.4641 -1.4999 0.0 0
M  V30 43 C -4.3301 -1.9999 0.0 0
M  V30 44 C -5.1961 -1.4999 0.0 0
M  V30 45 C -6.0621 -1.9999 0.0 0
M  V30 46 C -6.9282 -1.4999 0.0 0
M  V30 47 C -7.7942 -1.9999 0.0 0
M  V30 48 C -8.6602 -1.4999 0.0 0
M  V30 49 C -9.5262 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 2 38 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 50 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehtpG@@@DBNIMKODjamghTfyYm_UUUUUUVUuUUDTYyZjjjjjjjjjj`@jjj`@@ !BRCuH@gy_UswHw_x?ROr~wu_]rMuHwU_|_e}WwU\BU}uW@e_]U?qWwU_|U}uW?E_]UpIWwU\BU}uW@e_]UpIWwU_|U}w~_u^BEutw`u^Be{uW`i^}UxJWoU^Be{uW`i^}

>  <Molecule Name>
BTM00959

>  <Molecule Name 2>
BTM00959

>  <InChI>
InChI=1S/C35H60O14/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)47-26-24-45-22-20-43-18-16-41-14-15-42-17-19-44-21-23-46-25-27-48-35-32(38)30(36)31(37)33(49-35)34(39)40/h10-13,30-33,35-38H,2-9,14-27H2,1H3,(H,39,40)

>  <InChiKey>
AUFMGFREYSKYAU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H60O14

>  <Major_Isotope_Mass>
704.398307

>  <ALogP>
-3.0866

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00959

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ATBQNLZREVOGBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h10-13,30H,2-9,14-27H2,1H3

>  <Precursor_InChIKey>
ATBQNLZREVOGBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.3662

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 O 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 28 C -1.299 0.0 0.0 0
M  V30 29 C 0.0 -2.25 0.0 0
M  V30 30 C -2.598 -0.7499 0.0 0
M  V30 31 C -1.299 -2.9999 0.0 0
M  V30 32 C -2.598 -2.2499 0.0 0
M  V30 33 C -3.8971 -2.9999 0.0 0
M  V30 34 C -5.1961 -2.2499 0.0 0
M  V30 35 C -6.4951 -2.9999 0.0 0
M  V30 36 C -7.7942 -2.2499 0.0 0
M  V30 37 C -9.0932 -2.9999 0.0 0
M  V30 38 C -10.3923 -2.2499 0.0 0
M  V30 39 C -11.6913 -2.9999 0.0 0
M  V30 40 C -12.9903 -2.2499 0.0 0
M  V30 41 C -14.2894 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYPMH@HDLBNEK@lfi`@cIICddddddddddeDeddddgoejjjjjjjj@Bjjh@@@ !B\wbt~E_]rKvW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?U?rWWS\CUpIWOU^BUsuW`e\}UxIWOU^BUst

>  <Molecule Name>
BTM00960

>  <Molecule Name 2>
BTM00960

>  <InChI>
InChI=1S/C29H52O11S/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)39-26-24-37-22-20-35-18-16-33-14-15-34-17-19-36-21-23-38-25-27-40-41(30,31)32/h10-13H,2-9,14-27H2,1H3,(H,30,31,32)

>  <InChiKey>
LGPDXHJBISUFCI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H52O11S

>  <Major_Isotope_Mass>
608.323033

>  <ALogP>
-1.4907

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00960

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ATBQNLZREVOGBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(CCCCCCCCC)C=C1)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h10-13,30H,2-9,14-27H2,1H3

>  <Precursor_InChIKey>
ATBQNLZREVOGBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.3662

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.0525 -0.5 0.0 0
M  V30 2 C 18.1865 0.0 0.0 0
M  V30 3 O 18.1865 0.9999 0.0 0
M  V30 4 C 17.3205 -0.5 0.0 0
M  V30 5 O 16.4544 0.0 0.0 0
M  V30 6 C 17.3205 -1.5 0.0 0
M  V30 7 C 15.5884 -0.5 0.0 0
M  V30 8 O 18.1865 -2.0 0.0 0
M  V30 9 C 16.4544 -2.0 0.0 0
M  V30 10 O 14.7224 0.0 0.0 0
M  V30 11 C 15.5884 -1.4999 0.0 0
M  V30 12 O 16.4544 -3.0 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 14.7224 -1.9999 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 N 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 12.1243 -1.5 0.0 0
M  V30 19 O 11.2583 1.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 11.2583 -2.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 11.2583 -3.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@@O@DBNIMKDfdfyYm_YgWUUUDTZjjjjijjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}_`CW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM00961

>  <Molecule Name 2>
BTM00961

>  <InChI>
InChI=1S/C24H45NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(27)25(14-16-26)15-17-33-24-21(30)19(28)20(29)22(34-24)23(31)32/h19-22,24,26,28-30H,2-17H2,1H3,(H,31,32)

>  <InChiKey>
JBLXVWIYXOPIRW-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45NO9

>  <Major_Isotope_Mass>
491.309432

>  <ALogP>
-6.2356

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00961

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKDZEPBJPGSFHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16-20)15-17-21/h20-21H,2-17H2,1H3

>  <Precursor_InChIKey>
SKDZEPBJPGSFHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
315.2773

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 N 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 18.1865 -2.25 0.0 0
M  V30 11 O 16.8874 1.5 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 16.8874 -3.0 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 O 16.8874 -4.5 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes`r@NPQ`bg@BLddNRbbrVRRRRRuUSUUUUT@@ !BmGos^}_|bOsW_]_|uwwW?Gx?_`CW_Xa}u?rH?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwt

>  <Molecule Name>
BTM00962

>  <Molecule Name 2>
BTM00962

>  <InChI>
InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(21)19(14-16-20)15-17-25-26(22,23)24/h20H,2-17H2,1H3,(H,22,23,24)

>  <InChiKey>
KDPAOHRTLLORRL-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOS(O)(=O)=O)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H37NO6S

>  <Major_Isotope_Mass>
395.234159

>  <ALogP>
-4.6397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00962

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKDZEPBJPGSFHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16-20)15-17-21/h20-21H,2-17H2,1H3

>  <Precursor_InChIKey>
SKDZEPBJPGSFHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
315.2773

>  <Dataset Name>
Eawag_Surfactants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -3.0 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 9.0932 -2.9999 0.0 0
M  V30 4 C 10.3923 -0.7499 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 10.3923 2.25 0.0 0
M  V30 12 O 12.9903 2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 10.3923 3.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 5.1961 -0.7499 0.0 0
M  V30 20 C 7.7942 -0.7499 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 3.6961 3.75 0.0 0
M  V30 23 C 5.1961 5.25 0.0 0
M  V30 24 C 6.6961 3.75 0.0 0
M  V30 25 C 8.5442 0.549 0.0 0
M  V30 26 C 9.0932 -1.4999 0.0 0
M  V30 27 C 7.0442 -2.049 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 N 1.299 0.0 0.0 0
M  V30 30 C 1.299 1.5 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`XN@@C`DBNIMKBaHrDRDcDSHrDaDbLbDEHDTRJZjjj`Hbjjj`@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@U?q~wu_|b@I~@M\}PIXjKwz@PIXjKu_|usuW?G{_

>  <Molecule Name>
BTM00963

>  <Molecule Name 2>
BTM00963

>  <InChI>
InChI=1S/C23H37NO7/c1-22(2,3)13-9-12(11-24(7)8)10-14(23(4,5)6)18(13)30-21-17(27)15(25)16(26)19(31-21)20(28)29/h9-10,15-17,19,21,25-27H,11H2,1-8H3,(H,28,29)

>  <InChiKey>
HRZRGPMGSYQYSH-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(C)(C)C)CN(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H37NO7

>  <Major_Isotope_Mass>
439.257003

>  <ALogP>
2.7622

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00963

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CN(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3

>  <Precursor_InChIKey>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.2249

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4951 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 N 2.598 -0.75 0.0 0 CHG=1
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 1.848 -2.049 0.0 0
M  V30 15 C 3.348 -2.049 0.0 0
M  V30 16 O 5.1961 -2.25 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 O -3.8971 -3.0 0.0 0
M  V30 26 C -4.6471 -1.299 0.0 0
M  V30 27 C -5.1961 0.75 0.0 0
M  V30 28 C -3.1471 1.299 0.0 0
M  V30 29 C 0.2009 -4.5 0.0 0
M  V30 30 C -1.299 -6.0 0.0 0
M  V30 31 C -2.799 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 1 9 11
M  V30 32 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`XN@HI@DBNMOAiIrJZIQSJQZqIQIRJPQPjijjjjj@Bjjj@@@ !B|Kwp_Gy?mwwpoWy?|Gq~_{^}|Kwpo[]|u@^KAwy?m{vwoGy?m{vwoWy?m{q~_{^}m{vKNMPxm{t@Elio

>  <Molecule Name>
BTM00964

>  <Molecule Name 2>
BTM00964

>  <InChI>
InChI=1S/C23H37NO7/c1-22(2,3)13-9-12(10-14(15(13)25)23(4,5)6)11-24(7,8)20-18(28)16(26)17(27)19(31-20)21(29)30/h9-10,16-20,26-28H,11H2,1-8H3,(H-,25,29,30)/p+1

>  <InChiKey>
OPQDEXKRCSQSTB-UHFFFAOYSA-O

>  <SMILES>
C1(O)=C(C=C(C=C1C(C)(C)C)C[N+](C)(C)C2OC(C(O)=O)C(C(C2O)O)O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H38NO7

>  <Major_Isotope_Mass>
440.264828

>  <ALogP>
1.1564

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00964

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CN(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3

>  <Precursor_InChIKey>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.2249

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 -0.116 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 2.4641 2.5 0.0 0
M  V30 15 C 3.4641 3.5 0.0 0
M  V30 16 C 4.4641 2.5 0.0 0
M  V30 17 C 5.5021 0.4529 0.0 0
M  V30 18 C 6.0621 -0.9999 0.0 0
M  V30 19 C 4.6961 -1.366 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 N 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}`R@BpQ``@`hbHKHRDaDbLbDEHTYZ`Hbjjj@@@ !BmGos^}\BbOsW_Wx?u?sW_Xa}uwu~@M_|bOss^{Q{b@I_JYTPuwwW@m]}_`@

>  <Molecule Name>
BTM00965

>  <Molecule Name 2>
BTM00965

>  <InChI>
InChI=1S/C17H29NO4S/c1-16(2,3)13-9-12(11-18(7)8)10-14(17(4,5)6)15(13)22-23(19,20)21/h9-10H,11H2,1-8H3,(H,19,20,21)

>  <InChiKey>
UHDQXBHKROCOKU-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(C)(C)C)CN(C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29NO4S

>  <Major_Isotope_Mass>
343.181729

>  <ALogP>
4.1716

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00965

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CN(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C17H29NO/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6/h9-10,19H,11H2,1-8H3

>  <Precursor_InChIKey>
VMZVBRIIHDRYGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.2249

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -4.4999 0.0 0
M  V30 2 C 3.4641 -3.4999 0.0 0
M  V30 3 O 4.3301 -2.9999 0.0 0
M  V30 4 C 2.598 -3.0 0.0 0
M  V30 5 O 2.598 -1.9999 0.0 0
M  V30 6 C 1.732 -3.4999 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 O 1.732 -4.4999 0.0 0
M  V30 9 C 0.866 -2.9999 0.0 0
M  V30 10 C 0.866 -2.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.0 -3.4999 0.0 0
M  V30 13 O 0.0 -1.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 2.598 1.0 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 19 C 0.866 0.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -1.4999 0.0 0
M  V30 22 C 0.0 1.4999 0.0 0
M  V30 23 C 1.732 1.5 0.0 0
M  V30 24 C 5.1961 -0.4999 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C 5.1961 -1.4999 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 9 10
M  V30 30 1 25 28
M  V30 31 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@H@@HIsQoQrJZIQSIPqSSQIIXTa{V]jjjjfX@@@`@@ !B_c?WoXb}b@I~Oxb}u{vHoWx?b@I~Oxb}_`BHoX`BupI~Ox`Buwu~@Ha}_`CW@m_|b@JH@gx@_`@

>  <Molecule Name>
BTM00966

>  <Molecule Name 2>
BTM00966

>  <InChI>
InChI=1S/C21H20O8/c22-14(11-7-3-1-4-8-11)13(15(23)12-9-5-2-6-10-12)19-17(25)16(24)18(26)20(29-19)21(27)28/h1-10,13,16-20,24-26H,(H,27,28)

>  <InChiKey>
KDXNUNIWCGCLKY-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)C(C(C(=O)C=2C=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O8

>  <Major_Isotope_Mass>
400.115818

>  <ALogP>
0.8418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00966

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZZIMKJIVMHWJC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)C(CC(=O)C=2C=CC=CC2)=O

>  <Precursor_InChI>
InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2

>  <Precursor_InChIKey>
NZZIMKJIVMHWJC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.0837

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 1.4999 0.0 0
M  V30 2 C 9.5262 0.9999 0.0 0
M  V30 3 O 9.5262 0.0 0.0 0
M  V30 4 C 8.6602 1.4999 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 O 9.5262 2.9999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 O 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 6.0621 2.9999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 6.0621 -1.0 0.0 0
M  V30 19 O 3.4641 -0.5 0.0 0
M  V30 20 O 4.3301 -1.9999 0.0 0
M  V30 21 O 6.9282 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 1.732 -1.5 0.0 0
M  V30 25 C 2.598 -0.9999 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 -1.9999 0.0 0
M  V30 28 O 2.598 -1.9999 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAX@@HIrVkIrU^syEMDhidmiDdbiDdISUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|mOlK~s\}eZ?_Em]|MswW_KS{B?lwOYVowqX

>  <Molecule Name>
BTM00967

>  <Molecule Name 2>
BTM00967

>  <InChI>
InChI=1S/C16H30O13/c17-1-15(2-18,3-19)6-27-7-16(4-20,5-21)8-28-14-11(24)9(22)10(23)12(29-14)13(25)26/h9-12,14,17-24H,1-8H2,(H,25,26)

>  <InChiKey>
QJEKVOSXMRYWKM-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CO)COCC(CO)(CO)CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O13

>  <Major_Isotope_Mass>
430.168641

>  <ALogP>
-5.2074

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00967

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXBCBTDQIULDIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CO)COCC(CO)(CO)CO)O

>  <Precursor_InChI>
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

>  <Precursor_InChIKey>
TXBCBTDQIULDIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.1365

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 O 6.4282 2.366 0.0 0
M  V30 3 O 7.4282 0.6339 0.0 0
M  V30 4 O 6.0621 0.9999 0.0 0
M  V30 5 O 7.7942 1.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 5.1961 -1.4999 0.0 0
M  V30 10 C 6.0621 -1.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 O 4.3301 -1.9999 0.0 0
M  V30 13 O 6.9282 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 2.598 -0.9999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 -1.9999 0.0 0
M  V30 20 O 2.598 -1.9999 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@j@HHpQVcIrT@QddardRRJdRRuUUUUU@@@ !BBs`tNK]}|Gvw_K]}m?ptAplGmwt@Ediomwrw_[_|M@\KA{]}UV|?E`

>  <Molecule Name>
BTM00968

>  <Molecule Name 2>
BTM00968

>  <InChI>
InChI=1S/C10H22O10S/c11-1-9(2-12,3-13)6-19-7-10(4-14,5-15)8-20-21(16,17)18/h11-15H,1-8H2,(H,16,17,18)

>  <InChiKey>
PPGSBPKRDQHXAK-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CO)COCC(CO)(CO)CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O10S

>  <Major_Isotope_Mass>
334.093368

>  <ALogP>
-3.6115

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00968

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXBCBTDQIULDIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CO)COCC(CO)(CO)CO)O

>  <Precursor_InChI>
InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2

>  <Precursor_InChIKey>
TXBCBTDQIULDIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.1365

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.5446 4.5342 0.0 0
M  V30 2 C 5.2356 3.7785 0.0 0
M  V30 3 C 5.2356 2.2671 0.0 0
M  V30 4 C 3.9267 4.5342 0.0 0
M  V30 5 Cl 6.5446 1.5114 0.0 0
M  V30 6 C 3.9267 1.5114 0.0 0
M  V30 7 C 2.6178 3.7785 0.0 0
M  V30 8 C 2.6178 2.2671 0.0 0
M  V30 9 Cl 1.3089 4.5342 0.0 0
M  V30 10 N 1.3089 1.5114 0.0 0
M  V30 11 N 1.3089 0.0 0.0 0
M  V30 12 C 0.0 -0.7557 0.0 0
M  V30 13 C -1.3089 0.0 0.0 0
M  V30 14 C 0.0 -2.2671 0.0 0
M  V30 15 O -1.3089 1.5114 0.0 0
M  V30 16 C -2.6178 -0.7557 0.0 0
M  V30 17 C -1.3089 -3.0228 0.0 0
M  V30 18 C 1.3089 -3.0228 0.0 0
M  V30 19 C -2.6178 2.2671 0.0 0
M  V30 20 C -3.9267 0.0 0.0 0
M  V30 21 C -2.6178 -2.2671 0.0 0
M  V30 22 C -1.3089 -4.5342 0.0 0
M  V30 23 C 1.3089 -4.5342 0.0 0
M  V30 24 O -3.9267 1.7003 0.0 0
M  V30 25 C -2.6178 3.7785 0.0 0
M  V30 26 O -3.9267 1.1335 0.0 0
M  V30 27 N -5.2356 -0.7557 0.0 0
M  V30 28 C 0.0 -5.2899 0.0 0
M  V30 29 C -5.2356 2.2671 0.0 0
M  V30 30 O -1.3089 4.5342 0.0 0
M  V30 31 C -3.9267 4.5342 0.0 0
M  V30 32 C -5.2356 -2.2671 0.0 0
M  V30 33 C -6.5446 1.5114 0.0 0
M  V30 34 C -5.2356 3.7785 0.0 0
M  V30 35 O -3.9267 6.0456 0.0 0
M  V30 36 C -6.5446 -3.0228 0.0 0
M  V30 37 C -3.9267 -3.0228 0.0 0
M  V30 38 O -6.5446 0.0 0.0 0
M  V30 39 O -7.8535 2.2671 0.0 0
M  V30 40 O -6.5446 4.5342 0.0 0
M  V30 41 C -6.5446 -4.5342 0.0 0
M  V30 42 C -7.8535 -2.2671 0.0 0
M  V30 43 C -3.9267 -4.5342 0.0 0
M  V30 44 C -5.2356 -5.2899 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11 CFG=2
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 2 41 44
M  V30 44 1 7 8
M  V30 45 1 17 21
M  V30 46 2 23 28
M  V30 47 1 31 34
M  V30 48 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecP|AL@IEEgNikdZV^PH`bHDbLbbbrVRbbbTRTTvTvfTTVbkG@QSVstJnlDASA@TASEUTCQ@A@DDd@ !BEa~Pe[ns~OPVGqX_n{N{lqX_dITVG|b}e{wH@gy__e~W@gy@rKvWoY^}e{uW?Bc|_e?H?I_|?dAHO_x@rKuW@bc|rOs~G|c|l{o~POy@jCuWORa}rHH

>  <Molecule Name>
BTM00969

>  <Molecule Name 2>
BTM00969

>  <InChI>
InChI=1S/C30H24Cl3N3O8/c1-13-6-2-5-9-20(13)34-28(40)16-10-14-7-3-4-8-15(14)22(36-35-21-12-18(32)17(31)11-19(21)33)26(16)43-30-25(39)23(37)24(38)27(44-30)29(41)42/h2-12,23-25,27,30,37-39H,1H3,(H,34,40)(H,41,42)/b36-35+

>  <InChiKey>
YOZOLLHEMZKEGP-ULDVOPSXSA-N

>  <SMILES>
C12=C(C(=C(C(NC3=C(C=CC=C3)C)=O)C=C1C=CC=C2)OC4OC(C(O)C(O)C4O)C(O)=O)N=NC5=C(C=C(Cl)C(=C5)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H24Cl3N3O8

>  <Major_Isotope_Mass>
659.062898

>  <ALogP>
6.7522

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00969

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQNJCQYNSLCFAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(NC3=C(C=CC=C3)C)=O)C=C1C=CC=C2)O)N=NC4=C(C=C(Cl)C(=C4)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,31H,1H3,(H,28,32)

>  <Precursor_InChIKey>
JQNJCQYNSLCFAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
483.0308

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 2.598 -0.9999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 -1.9999 0.0 0
M  V30 20 O 2.598 -1.9999 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVkIrdwKMk}JbTuUUUUUT@@ !B_c~Ho]]}upI~w{^}bKwW_]_|_m}~Owx@u{wW?EToWqY~@E|ieQCW?@

>  <Molecule Name>
BTM00970

>  <Molecule Name 2>
BTM00970

>  <InChI>
InChI=1S/C12H22O9/c1-2-12(3-13,4-14)5-20-11-8(17)6(15)7(16)9(21-11)10(18)19/h6-9,11,13-17H,2-5H2,1H3,(H,18,19)

>  <InChiKey>
QKCKNZSGBIXIDE-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CC)CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-3.0537

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00970

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CC)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

>  <Precursor_InChIKey>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 2.598 -0.9999 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 -1.9999 0.0 0
M  V30 12 O 2.598 -1.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBWPBLddNTbRVjjj@@ !BRuaTVO_}lOwwoO]}}{qKQuQG}?u?EeT_

>  <Molecule Name>
BTM00971

>  <Molecule Name 2>
BTM00971

>  <InChI>
InChI=1S/C6H14O6S/c1-2-6(3-7,4-8)5-12-13(9,10)11/h7-8H,2-5H2,1H3,(H,9,10,11)

>  <InChiKey>
YRVJHBMEDUJSGD-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CC)CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.4578

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00971

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CC)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3

>  <Precursor_InChIKey>
ZJCCRDAZUWHFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -4.5 0.0 0
M  V30 2 C 1.732 -3.5 0.0 0
M  V30 3 C 0.866 -2.9999 0.0 0
M  V30 4 C 2.598 -3.0 0.0 0
M  V30 5 O 0.0 -3.4999 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 0.0 -4.4999 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.8694 1.2157 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 O -0.866 1.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.0 1.5 0.0 0
M  V30 22 N -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 O 0.6174 1.0007 0.0 0
M  V30 26 C 0.0 2.5 0.0 0
M  V30 27 N -3.4641 -0.4999 0.0 0
M  V30 28 C -2.598 -1.9999 0.0 0
M  V30 29 C -1.732 -3.4999 0.0 0
M  V30 30 C 1.732 1.5 0.0 0
M  V30 31 O -0.866 3.0 0.0 0
M  V30 32 C 0.866 2.9999 0.0 0
M  V30 33 C -4.3301 0.0 0.0 0
M  V30 34 C -2.598 -2.9999 0.0 0
M  V30 35 C 2.598 0.9999 0.0 0
M  V30 36 C 1.732 2.4999 0.0 0
M  V30 37 O 0.866 3.9999 0.0 0
M  V30 38 C -5.1961 -0.4999 0.0 0
M  V30 39 C -4.3301 1.0 0.0 0
M  V30 40 O 2.598 0.0 0.0 0
M  V30 41 O 3.4641 1.4999 0.0 0
M  V30 42 O 2.598 2.9999 0.0 0
M  V30 43 O -5.1961 -1.4999 0.0 0
M  V30 44 C -6.0621 0.0 0.0 0
M  V30 45 C -5.1961 1.5 0.0 0
M  V30 46 C -6.0621 -1.9999 0.0 0
M  V30 47 C -6.0621 1.0 0.0 0
M  V30 48 C -5.1961 2.5 0.0 0
M  V30 49 O -4.3301 3.0 0.0 0
M  V30 50 N -6.0621 3.0 0.0 0
M  V30 51 C -6.0621 4.0 0.0 0
M  V30 52 C -6.9282 4.4999 0.0 0
M  V30 53 C -5.1961 4.4999 0.0 0
M  V30 54 C -6.9282 5.4999 0.0 0
M  V30 55 C -5.1961 5.5 0.0 0
M  V30 56 C -6.0621 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27 CFG=2
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 1 43 46
M  V30 46 2 44 47
M  V30 47 1 45 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 50 51
M  V30 51 2 51 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 2 53 55
M  V30 55 2 54 56
M  V30 56 1 7 9
M  V30 57 1 20 23
M  V30 58 2 29 34
M  V30 59 1 32 36
M  V30 60 1 45 47
M  V30 61 1 55 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea{rCH@EJehrIKHagb^QYUPpHcHhhdedmMEDeDhddheieMEhjdYeDdpIdt]C}bZzwwAAETpPTEHUQTCTDSP@@P@PSP !B`{OZ~r\vF@fClxNswOPgMb\v`{NEnB\va[bCl}k{IsXXBXNs`{OZ~sXgIsXgMhOsf@fs`xNs`{OZ~}stvh\vIr\v`{NXBQ`IBtNxA[O\volz~p\zeb\vYw|wn@Vxa_S\Mb^s`?oZMb^s`{NCMb\

>  <Molecule Name>
BTM00972

>  <Molecule Name 2>
BTM00972

>  <InChI>
InChI=1S/C39H35ClN4O12/c1-52-27-14-13-20(36(48)41-21-10-5-4-6-11-21)16-26(27)43-44-30-22-12-8-7-9-19(22)15-23(37(49)42-25-18-28(53-2)24(40)17-29(25)54-3)34(30)55-39-33(47)31(45)32(46)35(56-39)38(50)51/h4-18,31-33,35,39,45-47H,1-3H3,(H,41,48)(H,42,49)(H,50,51)/b44-43+

>  <InChiKey>
OCBBETDDESFUNS-VGFSZAGXSA-N

>  <SMILES>
O=C(NC1=C(OC)C=C(C(OC)=C1)Cl)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C4C(C=CC=C4)=C2)N=NC5=C(OC)C=CC(C(=O)NC6=CC=CC=C6)=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H35ClN4O12

>  <Major_Isotope_Mass>
786.194

>  <ALogP>
6.2952

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00972

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEKSHDRHZRCZBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NC1=C(OC)C=C(C(OC)=C1)Cl)C2=C(O)C(=C3C(C=CC=C3)=C2)N=NC4=C(OC)C=CC(C(=O)NC5=CC=CC=C5)=C4

>  <Precursor_InChI>
InChI=1S/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,39H,1-3H3,(H,35,40)(H,36,41)

>  <Precursor_InChIKey>
HEKSHDRHZRCZBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
610.1619

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 N 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXN@@I@DBNMKGLbfbTTrVaRRRRRRRPbcUUUTuUUUUU@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}b@JHoX`BbKvH@hb}b@JHoX`BbKvH?Hb}b@JHoX`BbKt

>  <Molecule Name>
BTM00973

>  <Molecule Name 2>
BTM00973

>  <InChI>
InChI=1S/C24H45NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(26)25-23-21(29)19(27)20(28)22(32-23)24(30)31/h19-23,27-29H,2-17H2,1H3,(H,25,26)(H,30,31)

>  <InChiKey>
YUUGZXRMKFQBNJ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45NO7

>  <Major_Isotope_Mass>
459.319603

>  <ALogP>
-6.8196

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00973

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LYRFLYHAGKPMFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(N)=O

>  <Precursor_InChI>
InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)

>  <Precursor_InChIKey>
LYRFLYHAGKPMFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.2875

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -4.5 0.0 0
M  V30 2 C 0.866 -5.0 0.0 0
M  V30 3 C 0.0 -4.5 0.0 0
M  V30 4 C 0.866 -6.0 0.0 0
M  V30 5 N 0.0 -3.5 0.0 0
M  V30 6 C -0.866 -4.9999 0.0 0
M  V30 7 C 0.0 -6.4999 0.0 0
M  V30 8 N -0.866 -2.9999 0.0 0
M  V30 9 C -0.866 -5.9999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 Cl -1.732 -6.4999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C 0.0 -1.5 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 0.866 -2.0 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 1.732 -1.5 0.0 0
M  V30 23 O -3.3674 -0.6953 0.0 0
M  V30 24 C -4.3301 -1.9999 0.0 0
M  V30 25 O -3.613 -0.5023 0.0 0
M  V30 26 N -2.598 1.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C -4.3301 0.0 0.0 0
M  V30 29 O -4.3301 -2.9999 0.0 0
M  V30 30 C -5.1961 -1.4999 0.0 0
M  V30 31 C -1.732 1.5 0.0 0
M  V30 32 C -4.3301 1.0 0.0 0
M  V30 33 C -5.1961 -0.4999 0.0 0
M  V30 34 O -6.0621 -1.9999 0.0 0
M  V30 35 C -1.732 2.5 0.0 0
M  V30 36 C -0.866 1.0 0.0 0
M  V30 37 O -3.4641 1.5 0.0 0
M  V30 38 O -5.1961 1.5 0.0 0
M  V30 39 O -6.0621 0.0 0.0 0
M  V30 40 C -0.866 3.0 0.0 0
M  V30 41 C 0.0 1.5 0.0 0
M  V30 42 C 0.0 2.4999 0.0 0
M  V30 43 N 0.866 2.9999 0.0 0
M  V30 44 C 0.866 4.0 0.0 0
M  V30 45 O 0.0 4.5 0.0 0
M  V30 46 C 1.732 4.4999 0.0 0
M  V30 47 C 1.732 5.4999 0.0 0
M  V30 48 C 2.598 3.9999 0.0 0
M  V30 49 O 0.866 5.9999 0.0 0
M  V30 50 C 2.598 5.9999 0.0 0
M  V30 51 C 3.4641 4.4999 0.0 0
M  V30 52 N 2.598 6.9999 0.0 0
M  V30 53 C 3.4641 5.4999 0.0 0
M  V30 54 C 4.3301 3.9999 0.0 0
M  V30 55 N 1.732 7.4999 0.0 0
M  V30 56 C 4.3301 5.9999 0.0 0
M  V30 57 C 5.1961 4.4999 0.0 0
M  V30 58 C 1.732 8.4999 0.0 0
M  V30 59 C 5.1961 5.4999 0.0 0
M  V30 60 C 0.866 8.9999 0.0 0
M  V30 61 C 2.598 8.9999 0.0 0
M  V30 62 Cl 0.0 8.4999 0.0 0
M  V30 63 C 0.866 9.9999 0.0 0
M  V30 64 C 2.598 9.9999 0.0 0
M  V30 65 C 1.732 10.4999 0.0 0
M  V30 66 Cl 3.4641 10.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8 CFG=2
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 2 36 41
M  V30 41 2 40 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 46 47
M  V30 47 2 46 48
M  V30 48 1 47 49
M  V30 49 2 47 50
M  V30 50 1 48 51
M  V30 51 1 50 52
M  V30 52 1 50 53
M  V30 53 2 51 54
M  V30 54 2 52 55 CFG=2
M  V30 55 2 53 56
M  V30 56 1 54 57
M  V30 57 1 55 58
M  V30 58 1 56 59
M  V30 59 2 58 60
M  V30 60 1 58 61
M  V30 61 1 60 62
M  V30 62 1 60 63
M  V30 63 2 61 64
M  V30 64 2 63 65
M  V30 65 1 64 66
M  V30 66 1 7 9
M  V30 67 1 16 20
M  V30 68 2 22 27
M  V30 69 1 30 33
M  V30 70 1 41 42
M  V30 71 1 51 53
M  V30 72 2 57 59
M  V30 73 1 64 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gdLe`hH@BGBXjsMkCPX\aDjSHtF@QBbHoQDFHrJJIKISQQJIJJ[J[SJJKJyJZJKQIIKSQYLAGcITVW@PjTfKCewxCA@eA@TASEUTCPELDDBDA@PD@@DCBkP !B~?NoraY_JTC{|?osk|hVWre@~?OW_Ha|u{u~@Gx@bKu~O}]|bGrH_Ha|BGuWoWx@u{vHoWx?MpJ~_}]|BCuWo]^}U{v~@KRx_c~~O}^|UpI~@M]|Msw~O}]|Msv~@Ox?uwsW_C\}o`B~@M]|uwsW_C\}o`CW_Ox?o`@wOS\}?c?~Op

>  <Molecule Name>
BTM00974

>  <Molecule Name 2>
BTM00974

>  <InChI>
InChI=1S/C46H32Cl4N6O10/c47-23-9-15-31(49)33(19-23)53-55-35-27-7-3-1-5-21(27)17-29(37(35)57)43(61)51-25-11-13-26(14-12-25)52-44(62)30-18-22-6-2-4-8-28(22)36(56-54-34-20-24(48)10-16-32(34)50)41(30)65-46-40(60)38(58)39(59)42(66-46)45(63)64/h1-20,38-40,42,46,57-60H,(H,51,61)(H,52,62)(H,63,64)/b55-53+,56-54+

>  <InChiKey>
NUCVKTGIOZKZMQ-DSZBTAPASA-N

>  <SMILES>
C12=CC=CC=C1C(=C(C(=C2)C(NC3=CC=C(C=C3)NC(C=4C=C5C=CC=CC5=C(C4O)N=NC=6C(=CC=C(C6)Cl)Cl)=O)=O)OC7OC(C(O)C(O)C7O)C(O)=O)N=NC=8C=C(C=CC8Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H32Cl4N6O10

>  <Major_Isotope_Mass>
968.093402

>  <ALogP>
10.7932

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00974

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NQDGNYQKISTHLK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(=C(C(=C2)C(NC3=CC=C(C=C3)NC(C=4C=C5C=CC=CC5=C(C4O)N=NC=6C(=CC=C(C6)Cl)Cl)=O)=O)O)N=NC=7C=C(C=CC7Cl)Cl

>  <Precursor_InChI>
InChI=1S/C40H24Cl4N6O4/c41-23-9-15-31(43)33(19-23)47-49-35-27-7-3-1-5-21(27)17-29(37(35)51)39(53)45-25-11-13-26(14-12-25)46-40(54)30-18-22-6-2-4-8-28(22)36(38(30)52)50-48-34-20-24(42)10-16-32(34)44/h1-20,51-52H,(H,45,53)(H,46,54)

>  <Precursor_InChIKey>
NQDGNYQKISTHLK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
792.0613

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 N 3.4641 -1.5 0.0 0
M  V30 18 C 4.3301 -2.0 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 4.3301 -3.0 0.0 0
M  V30 21 C 1.732 -1.4999 0.0 0
M  V30 22 O 3.4641 -3.5 0.0 0
M  V30 23 C 5.1961 -3.5 0.0 0
M  V30 24 O 1.732 -0.4999 0.0 0
M  V30 25 C 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisaH@@`PSdmVkuInV[WoeYaJZjjjjjjj`@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuH@gy__dCHoY_|R@I~Wt`B

>  <Molecule Name>
BTM00975

>  <Molecule Name 2>
BTM00975

>  <InChI>
InChI=1S/C15H29NO9/c1-7(17)4-16(5-8(2)18)6-9(3)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h7-13,15,17-21H,4-6H2,1-3H3,(H,22,23)

>  <InChiKey>
XYXZLSQUFJRYNQ-UHFFFAOYSA-N

>  <SMILES>
CC(CN(CC(C)O)CC(C)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H29NO9

>  <Major_Isotope_Mass>
367.184232

>  <ALogP>
-2.9749

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00975

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CN(CC(C)O)CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

>  <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.1521

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5559 -6.0561 0.0 0
M  V30 2 C 6.5559 -4.5421 0.0 0
M  V30 3 O 7.8671 -3.7851 0.0 0
M  V30 4 C 5.2447 -3.7851 0.0 0
M  V30 5 O 5.2447 -2.271 0.0 0
M  V30 6 C 3.9335 -4.5421 0.0 0
M  V30 7 C 3.9335 -1.514 0.0 0
M  V30 8 O 3.9335 -6.0561 0.0 0
M  V30 9 C 2.6223 -3.7851 0.0 0
M  V30 10 N 3.9335 0.0 0.0 0 CHG=1
M  V30 11 C 2.6223 -2.271 0.0 0
M  V30 12 O 1.3111 -4.5421 0.0 0
M  V30 13 C 5.2447 -0.757 0.0 0
M  V30 14 C 3.9335 1.514 0.0 0
M  V30 15 C 2.6223 -0.757 0.0 0
M  V30 16 O 1.3111 -1.514 0.0 0
M  V30 17 C 6.5559 0.0 0.0 0
M  V30 18 C 5.2447 2.271 0.0 0
M  V30 19 C 1.3111 0.0 0.0 0
M  V30 20 O 7.8671 -0.757 0.0 0
M  V30 21 C 6.8769 1.3134 0.0 0
M  V30 22 O 5.2447 3.7851 0.0 0
M  V30 23 C 6.3955 1.6143 0.0 0
M  V30 24 O 1.3111 1.514 0.0 0
M  V30 25 C 0.0 -0.757 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisaHDI@PSfoYkvTiMrs[SksLISUUUUUUUT@@ !B_`CW@hc|bGu~@Hc|u?rH@ha}_`A~@Gx?raA@JXc|u{u@Elhou?q~O{Q{raCs^t@i

>  <Molecule Name>
BTM00976

>  <Molecule Name 2>
BTM00976

>  <InChI>
InChI=1S/C15H29NO9/c1-7(17)4-16(5-8(2)18,6-9(3)19)14-12(22)10(20)11(21)13(25-14)15(23)24/h7-14,17-22H,4-6H2,1-3H3/p+1

>  <InChiKey>
ZDYSXGSLDXWMKG-UHFFFAOYSA-O

>  <SMILES>
CC(C[N+](CC(C)O)(CC(C)O)C1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H30NO9

>  <Major_Isotope_Mass>
368.192057

>  <ALogP>
-4.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00976

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CN(CC(C)O)CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

>  <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.1521

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.5 0.0 0
M  V30 2 O 4.6961 2.366 0.0 0
M  V30 3 O 5.6961 0.6339 0.0 0
M  V30 4 O 4.3301 0.9999 0.0 0
M  V30 5 O 6.0621 2.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.9999 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 O 2.598 -2.0 0.0 0
M  V30 17 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha`r@APQ`eo@BLddNbtRTTVjjjj`@@ !BmGos^x`BupJH_X`B_c~H_X`B_c}~@Ha}upJH@h`B_c|

>  <Molecule Name>
BTM00977

>  <Molecule Name 2>
BTM00977

>  <InChI>
InChI=1S/C9H21NO6S/c1-7(11)4-10(5-8(2)12)6-9(3)16-17(13,14)15/h7-9,11-12H,4-6H2,1-3H3,(H,13,14,15)

>  <InChiKey>
RSMKETAPGJAPRV-UHFFFAOYSA-N

>  <SMILES>
CC(CN(CC(C)O)CC(C)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H21NO6S

>  <Major_Isotope_Mass>
271.108958

>  <ALogP>
-1.379

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00977

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CN(CC(C)O)CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3

>  <Precursor_InChIKey>
SLINHMUFWFWBMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
191.1521

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.4951 -2.2722 0.0 0
M  V30 2 C 9.1832 -1.5148 0.0 0
M  V30 3 O 7.8713 -2.2722 0.0 0
M  V30 4 C 9.1832 0.0 0.0 0
M  V30 5 C 7.8713 -3.7871 0.0 0
M  V30 6 O 9.1832 1.5148 0.0 0
M  V30 7 C 10.4951 -0.7574 0.0 0
M  V30 8 C 7.8713 -0.7574 0.0 0
M  V30 9 C 9.1832 -4.5445 0.0 0
M  V30 10 C 7.8713 2.2722 0.0 0
M  V30 11 C 11.807 0.0 0.0 0
M  V30 12 C 6.5594 0.0 0.0 0
M  V30 13 C 9.1832 -6.0593 0.0 0
M  V30 14 O 6.5594 1.7041 0.0 0
M  V30 15 C 7.8713 3.7871 0.0 0
M  V30 16 O 13.1189 -0.7574 0.0 0
M  V30 17 O 11.807 1.5148 0.0 0
M  V30 18 O 6.5594 1.1361 0.0 0
M  V30 19 O 5.2475 -0.7574 0.0 0
M  V30 20 C 7.8713 -6.8167 0.0 0
M  V30 21 C 5.2475 2.2722 0.0 0
M  V30 22 O 9.1832 4.5445 0.0 0
M  V30 23 C 6.5594 4.5445 0.0 0
M  V30 24 C 13.1189 2.2722 0.0 0
M  V30 25 C 5.2475 -2.2722 0.0 0
M  V30 26 C 3.9356 1.5148 0.0 0
M  V30 27 C 5.2475 3.7871 0.0 0
M  V30 28 O 6.5594 6.0593 0.0 0
M  V30 29 C 13.1189 3.7871 0.0 0
M  V30 30 C 3.9356 -3.0296 0.0 0
M  V30 31 O 3.9356 0.0 0.0 0
M  V30 32 O 2.6237 2.2722 0.0 0
M  V30 33 O 3.9356 4.5445 0.0 0
M  V30 34 C 14.4308 4.5445 0.0 0
M  V30 35 C 3.9356 -4.5445 0.0 0
M  V30 36 C 14.4308 6.0593 0.0 0
M  V30 37 C 2.6237 -5.3019 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPK@@@DJKO@hdjmgo`\bbTbRRTTTRTvtrRbrjZVZjjjifjjjijj`@@ !Bg|es^IWOriA~wu\BpBes^Db}U{th@LjPB@I~Ww{_UpJUDL@i\waHoU^}BGuWoWSxR@I~Ww{_UpK@JWz@RKuHoU^}]OaW@l@i

>  <Molecule Name>
BTM00978

>  <Molecule Name 2>
BTM00978

>  <InChI>
InChI=1S/C24H40O13/c1-4-7-10-33-15(25)13-24(23(32)35-12-9-6-3,14-16(26)34-11-8-5-2)37-22-19(29)17(27)18(28)20(36-22)21(30)31/h17-20,22,27-29H,4-14H2,1-3H3,(H,30,31)

>  <InChiKey>
WCYYRLKDOZTTQQ-UHFFFAOYSA-N

>  <SMILES>
C(C(OCCCC)=O)(CC(OCCCC)=O)(OC1OC(C(O)=O)C(C(C1O)O)O)CC(=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O13

>  <Major_Isotope_Mass>
536.246891

>  <ALogP>
-4.1329

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00978

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OCCCC)=O)(CC(OCCCC)=O)(O)CC(=O)OCCCC

>  <Precursor_InChI>
InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3

>  <Precursor_InChIKey>
ZFOZVQLOBQUTQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
360.2148

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 10.3923 -2.25 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 O -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 O 1.299 -3.0 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 O -3.8971 1.5 0.0 0
M  V30 25 O -5.1961 -0.75 0.0 0
M  V30 26 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@j@HHM[rV}GLGaddabRRtJbTTrbekMVhHHZjjih`@@ !BMKcsnHb}Msu~op`BuwrHoXb}MstH?Gx?uwpwO_y?u?pwoWx@m?u~O}\BM?pHoS^}u{t

>  <Molecule Name>
BTM00979

>  <Molecule Name 2>
BTM00979

>  <InChI>
InChI=1S/C15H19O10P/c16-9(6-7-26(22,23)8-4-2-1-3-5-8)24-15-12(19)10(17)11(18)13(25-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21)(H,22,23)

>  <InChiKey>
RVZVTZAWBDGGSW-UHFFFAOYSA-N

>  <SMILES>
P(O)(=O)(CCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19O10P

>  <Major_Isotope_Mass>
390.071583

>  <ALogP>
-0.9103

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00979

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MORLYCDUFHDZKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(O)(=O)(CCC(O)=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
MORLYCDUFHDZKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0394

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 9.0932 0.0 0.0 0 CFG=2
M  V30 2 O 9.8432 1.299 0.0 0
M  V30 3 O 8.3432 1.299 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 C 12.9904 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 12.9904 -2.25 0.0 0
M  V30 13 O 5.1961 -2.25 0.0 0
M  V30 14 N 3.8971 0.0 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 O 1.299 1.5 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3 CFG=1
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaR@KPPXLP^FRRFIIKPiRVfhHHZfH@h@@ !BmGcs^M]}bKwW?Gx?bOsW_]]}bKu~Owx?bOrHoXc|_`BHoP

>  <Molecule Name>
BTM00980

>  <Molecule Name 2>
BTM00980

>  <InChI>
InChI=1S/C11H14NO5P/c13-10(12-8-11(14)15)6-7-18(16,17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)(H,16,17)

>  <InChiKey>
FKTVZRBHWNFAPO-UHFFFAOYSA-N

>  <SMILES>
P(O)(=O)(CCC(=O)NCC(O)=O)C1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14NO5P

>  <Major_Isotope_Mass>
271.060959

>  <ALogP>
0.0553

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00980

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MORLYCDUFHDZKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(O)(=O)(CCC(O)=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
MORLYCDUFHDZKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0394

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 N 5.1961 3.75 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 N 6.4096 4.6316 0.0 0
M  V30 21 N 3.9826 4.6316 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 5.9461 6.0582 0.0 0
M  V30 24 C 4.4461 6.0582 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 6.6961 7.3573 0.0 0
M  V30 27 C 3.6961 7.3573 0.0 0
M  V30 28 C 2.598 -2.25 0.0 0
M  V30 29 C 1.0981 -0.75 0.0 0
M  V30 30 C 1.8481 0.549 0.0 0
M  V30 31 C 5.9461 8.6563 0.0 0
M  V30 32 C 4.4461 8.6563 0.0 0
M  V30 33 C 1.299 -3.0 0.0 0
M  V30 34 C 0.549 -1.7009 0.0 0
M  V30 35 C 0.0 -3.75 0.0 0
M  V30 36 C 2.049 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 2 27 32
M  V30 32 1 28 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 9 11
M  V30 37 1 19 22
M  V30 38 1 23 24
M  V30 39 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^\N@@@lb`DBNIMKLbfbTTrVfbTVRRTbR\`bbUSWSwsUUUTDEBuUKUQP@@ !BO{z}U}tH_Hc_omwpo]\}BKqHw{x?omtHwPb|lK}^@Gx}bCvHKA`lIw?~XBU`FcvHb@JHOS}~JT@Prh`}b@H}bOrH~{S{|p

>  <Molecule Name>
BTM00981

>  <Molecule Name 2>
BTM00981

>  <InChI>
InChI=1S/C26H33N3O7/c1-25(2,3)13-26(4,5)14-10-11-18(17(12-14)29-27-15-8-6-7-9-16(15)28-29)35-24-21(32)19(30)20(31)22(36-24)23(33)34/h6-12,19-22,24,30-32H,13H2,1-5H3,(H,33,34)

>  <InChiKey>
PLKPOVKBVXODKM-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1)C(CC(C)(C)C)(C)C)N3N=C4C(=N3)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H33N3O7

>  <Major_Isotope_Mass>
499.23185

>  <ALogP>
4.0008

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00981

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(CC(C)(C)C)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

>  <Precursor_InChIKey>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.1997

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 8.3432 0.2009 0.0 0
M  V30 3 O 9.8432 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 N 5.1961 3.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 N 6.4096 4.6316 0.0 0
M  V30 13 N 3.9826 4.6316 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 5.9461 6.0582 0.0 0
M  V30 16 C 4.4461 6.0582 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 6.6961 7.3573 0.0 0
M  V30 19 C 3.6961 7.3573 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 1.0981 -0.75 0.0 0
M  V30 22 C 1.8481 0.549 0.0 0
M  V30 23 C 5.9461 8.6563 0.0 0
M  V30 24 C 4.4461 8.6563 0.0 0
M  V30 25 C 1.299 -3.0 0.0 0
M  V30 26 C 0.549 -1.7009 0.0 0
M  V30 27 C 0.0 -3.75 0.0 0
M  V30 28 C 2.049 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 11 14
M  V30 29 1 15 16
M  V30 30 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcopR@AZMAFB@BLddNbbTVRRTbR\bkN|wjuAAPmURuQP@@ !BAwM{MKqH`c_]BKrpoux@_cvHOX`lFBpg_?y`IV@ZOXbH@h`}OwxiPACJbCvH?CvH?Hc{mOos

>  <Molecule Name>
BTM00982

>  <Molecule Name 2>
BTM00982

>  <InChI>
InChI=1S/C20H25N3O4S/c1-19(2,3)13-20(4,5)14-10-11-18(27-28(24,25)26)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12H,13H2,1-5H3,(H,24,25,26)

>  <InChiKey>
SYUQLCYKIFJUFZ-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1)C(CC(C)(C)C)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H25N3O4S

>  <Major_Isotope_Mass>
403.156577

>  <ALogP>
5.4102

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00982

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C(CC(C)(C)C)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

>  <Precursor_InChIKey>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.1997

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.2103 -2.2561 0.0 0
M  V30 2 C 3.9077 -3.0082 0.0 0
M  V30 3 C 2.6051 -2.2561 0.0 0
M  V30 4 C 3.9077 -4.5123 0.0 0
M  V30 5 N 2.6051 -0.752 0.0 0
M  V30 6 C 1.3025 -3.0082 0.0 0
M  V30 7 C 2.6051 -5.2643 0.0 0
M  V30 8 C 1.3025 0.0 0.0 0
M  V30 9 C 1.3025 -4.5123 0.0 0
M  V30 10 N 2.6051 -6.7684 0.0 0
M  V30 11 O 1.0339 1.2886 0.0 0
M  V30 12 C 0.0 -0.752 0.0 0
M  V30 13 C 3.9077 -7.5205 0.0 0
M  V30 14 C -1.3025 0.0 0.0 0
M  V30 15 C 0.0 -2.2561 0.0 0
M  V30 16 O 5.2103 -6.7684 0.0 0
M  V30 17 C 3.9077 -9.0246 0.0 0
M  V30 18 O -1.3025 1.5041 0.0 0
M  V30 19 C -2.6051 -0.752 0.0 0
M  V30 20 C -1.3025 -3.0082 0.0 0
M  V30 21 C 5.2103 -9.7766 0.0 0
M  V30 22 C 2.6051 -9.7766 0.0 0
M  V30 23 C 0.0 2.2561 0.0 0
M  V30 24 N -3.9077 0.0 0.0 0
M  V30 25 C -2.6051 -2.2561 0.0 0
M  V30 26 C -1.3025 -4.5123 0.0 0
M  V30 27 O 6.5129 -9.0246 0.0 0
M  V30 28 C 5.2103 -11.2807 0.0 0
M  V30 29 C 2.6051 -11.2807 0.0 0
M  V30 30 O 1.4616 1.6316 0.0 0
M  V30 31 C 0.0 3.7602 0.0 0
M  V30 32 N -3.9077 1.5041 0.0 0
M  V30 33 C -3.9077 -3.0082 0.0 0
M  V30 34 C -2.6051 -5.2643 0.0 0
M  V30 35 N 6.5129 -12.0328 0.0 0
M  V30 36 C 3.9077 -12.0328 0.0 0
M  V30 37 C 1.3025 -12.0328 0.0 0
M  V30 38 C 2.6051 2.2561 0.0 0
M  V30 39 O -1.3025 4.5123 0.0 0
M  V30 40 C 1.3025 4.5123 0.0 0
M  V30 41 C -5.2103 2.2561 0.0 0
M  V30 42 C -3.9077 -4.5123 0.0 0
M  V30 43 N 7.8155 -11.2807 0.0 0
M  V30 44 C 3.9077 -13.5369 0.0 0
M  V30 45 C 1.3025 -13.5369 0.0 0
M  V30 46 C 3.9077 1.5041 0.0 0
M  V30 47 C 2.6051 3.7602 0.0 0
M  V30 48 O 1.3025 6.0164 0.0 0
M  V30 49 C -6.5129 1.5041 0.0 0
M  V30 50 C -5.2103 3.7602 0.0 0
M  V30 51 C 9.1181 -12.0328 0.0 0
M  V30 52 C 2.6051 -14.2889 0.0 0
M  V30 53 O 3.9077 0.0 0.0 0
M  V30 54 O 5.2103 2.2561 0.0 0
M  V30 55 O 3.9077 4.5123 0.0 0
M  V30 56 Cl -6.5129 0.0 0.0 0
M  V30 57 C -7.8155 2.2561 0.0 0
M  V30 58 C -6.5129 4.5123 0.0 0
M  V30 59 C 10.4207 -11.2807 0.0 0
M  V30 60 C 9.1181 -13.5369 0.0 0
M  V30 61 C -7.8155 3.7602 0.0 0
M  V30 62 Cl -6.5129 6.0164 0.0 0
M  V30 63 Cl 10.4207 -9.7766 0.0 0
M  V30 64 C 11.7233 -12.0328 0.0 0
M  V30 65 C 10.4207 -14.2889 0.0 0
M  V30 66 C 11.7233 -13.5369 0.0 0
M  V30 67 Cl 10.4207 -15.793 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 23 31
M  V30 31 2 24 32 CFG=2
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 2 29 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 1 31 40
M  V30 40 1 32 41
M  V30 41 1 33 42
M  V30 42 2 35 43 CFG=2
M  V30 43 2 36 44
M  V30 44 1 37 45
M  V30 45 1 38 46
M  V30 46 1 38 47
M  V30 47 1 40 48
M  V30 48 2 41 49
M  V30 49 1 41 50
M  V30 50 1 43 51
M  V30 51 1 44 52
M  V30 52 2 46 53
M  V30 53 1 46 54
M  V30 54 1 47 55
M  V30 55 1 49 56
M  V30 56 1 49 57
M  V30 57 2 50 58
M  V30 58 2 51 59
M  V30 59 1 51 60
M  V30 60 2 57 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 59 64
M  V30 64 2 60 65
M  V30 65 2 64 66
M  V30 66 1 65 67
M  V30 67 1 7 9
M  V30 68 1 20 25
M  V30 69 1 29 36
M  V30 70 2 34 42
M  V30 71 1 40 47
M  V30 72 2 45 52
M  V30 73 1 58 61
M  V30 74 1 65 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glJe`hh@BDci|QJeGbHlnLoQZlv@QGZHoQCzHPqFQQQIISZJJKQJIQJIKQIQKIJYSKQZISiQULAFPX\qPiWItZsScpFCAADtCPAPPTaAUBEPPu@APD@P@A@|iT@ !Brl}sn|@igq[Js|kO\{o@J\@irl~_EgSxeYAsnyVPpBd@JI|Vgq[JswSxJ\BUdGN{\{msn|@ipBexmD?JgqZ_Ei|Vrl}t~GSxr\A{lrf@eYAsn|@ipBg@JWctS|kORi|V]OcJswSxdIT}RLg@\{nUdIVPpBesnwSx]Oat~LkOrl}snwN{

>  <Molecule Name>
BTM00983

>  <Molecule Name 2>
BTM00983

>  <InChI>
InChI=1S/C46H31Cl5N6O10/c47-22-9-12-29(49)33(17-22)54-56-35-25-7-3-1-5-20(25)15-27(37(35)58)43(62)52-24-11-14-32(31(51)19-24)53-44(63)28-16-21-6-2-4-8-26(21)36(57-55-34-18-23(48)10-13-30(34)50)41(28)66-46-40(61)38(59)39(60)42(67-46)45(64)65/h1-19,38-40,42,46,58-61H,(H,52,62)(H,53,63)(H,64,65)/b56-54+,57-55+

>  <InChiKey>
JBQOVFDOFJVRKE-RMDWEAKOSA-N

>  <SMILES>
C1(C(NC2=C(C=C(NC(C3=C(C(=C4C(=C3)C=CC=C4)N=NC5=C(Cl)C=CC(=C5)Cl)O)=O)C=C2)Cl)=O)=C(OC6OC(C(O)C(O)C6O)C(O)=O)C(=C7C(=C1)C=CC=C7)N=NC8=CC(Cl)=CC=C8Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H31Cl5N6O10

>  <Major_Isotope_Mass>
1002.05443

>  <ALogP>
11.9672

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00983

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJBLMBVNVKWXHY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(NC2=C(C=C(NC(C3=C(C(=C4C(=C3)C=CC=C4)N=NC5=C(Cl)C=CC(=C5)Cl)O)=O)C=C2)Cl)=O)=C(O)C(=C6C(=C1)C=CC=C6)N=NC7=CC(Cl)=CC=C7Cl

>  <Precursor_InChI>
InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)

>  <Precursor_InChIKey>
IJBLMBVNVKWXHY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
826.0223

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 74 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 N 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 5.1961 2.5 0.0 0
M  V30 8 C 4.3301 6.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 N 5.1961 1.5 0.0 0
M  V30 11 O 3.4641 5.5 0.0 0
M  V30 12 C 4.3301 7.0 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 3.4641 7.4999 0.0 0
M  V30 15 C 5.1961 7.4999 0.0 0
M  V30 16 O 6.0874 -0.1962 0.0 0
M  V30 17 C 6.9282 1.4999 0.0 0
M  V30 18 O 2.598 6.9999 0.0 0
M  V30 19 C 3.4641 8.4999 0.0 0
M  V30 20 C 5.1961 8.5 0.0 0
M  V30 21 C 7.7942 1.0 0.0 0
M  V30 22 C 6.9282 2.4999 0.0 0
M  V30 23 N 2.598 9.0 0.0 0
M  V30 24 C 4.3301 9.0 0.0 0
M  V30 25 C 6.0621 9.0 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 C 8.6602 1.4999 0.0 0
M  V30 28 C 7.7942 2.9999 0.0 0
M  V30 29 N 1.732 8.5 0.0 0
M  V30 30 C 4.3301 10.0 0.0 0
M  V30 31 C 6.0621 9.9999 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 N 9.5262 0.9999 0.0 0
M  V30 34 C 8.6602 2.4999 0.0 0
M  V30 35 C 7.7942 3.9999 0.0 0
M  V30 36 C 0.866 9.0 0.0 0
M  V30 37 C 5.1961 10.4999 0.0 0
M  V30 38 O 5.8227 -0.005 0.0 0
M  V30 39 C 6.9282 -1.5 0.0 0
M  V30 40 N 10.3923 1.4999 0.0 0
M  V30 41 C 9.5262 2.9999 0.0 0
M  V30 42 C 8.6602 4.4999 0.0 0
M  V30 43 C 0.0 8.5 0.0 0
M  V30 44 C 0.866 10.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 O 7.7942 -2.0 0.0 0
M  V30 47 C 6.0621 -2.0 0.0 0
M  V30 48 C 11.2583 0.9999 0.0 0
M  V30 49 C 9.5262 3.9999 0.0 0
M  V30 50 Cl 0.0 7.4999 0.0 0
M  V30 51 C -0.866 8.9999 0.0 0
M  V30 52 C 0.0 10.4999 0.0 0
M  V30 53 C 4.3301 0.0 0.0 0
M  V30 54 C 5.1961 -1.5 0.0 0
M  V30 55 O 6.0621 -3.0 0.0 0
M  V30 56 C 11.2583 0.0 0.0 0
M  V30 57 C 12.1243 1.4999 0.0 0
M  V30 58 C -0.866 9.9999 0.0 0
M  V30 59 Cl 0.0 11.4999 0.0 0
M  V30 60 O 4.3301 0.9999 0.0 0
M  V30 61 O 3.4641 -0.5 0.0 0
M  V30 62 O 4.3301 -2.0 0.0 0
M  V30 63 Cl 10.3923 -0.5 0.0 0
M  V30 64 C 12.1243 -0.5 0.0 0
M  V30 65 C 12.9903 0.9999 0.0 0
M  V30 66 C 12.9903 0.0 0.0 0
M  V30 67 Cl 13.8564 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29 CFG=2
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 2 28 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 33 40 CFG=2
M  V30 40 2 34 41
M  V30 41 1 35 42
M  V30 42 2 36 43
M  V30 43 1 36 44
M  V30 44 1 38 45
M  V30 45 1 39 46
M  V30 46 1 39 47
M  V30 47 1 40 48
M  V30 48 1 41 49
M  V30 49 1 43 50
M  V30 50 1 43 51
M  V30 51 2 44 52
M  V30 52 1 45 53
M  V30 53 1 45 54
M  V30 54 1 47 55
M  V30 55 2 48 56
M  V30 56 1 48 57
M  V30 57 2 51 58
M  V30 58 1 52 59
M  V30 59 2 53 60
M  V30 60 1 53 61
M  V30 61 1 54 62
M  V30 62 1 56 63
M  V30 63 1 56 64
M  V30 64 2 57 65
M  V30 65 2 64 66
M  V30 66 1 65 67
M  V30 67 1 7 9
M  V30 68 1 20 24
M  V30 69 1 28 34
M  V30 70 2 31 37
M  V30 71 2 42 49
M  V30 72 1 47 54
M  V30 73 1 52 58
M  V30 74 1 65 66
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glJe`hh@BDah\A\eGbILiVfvx}^@QDZHWQCzHPqAPdIBHbIFYBPdIdYBIBHbHdHbYBHbQbPbYBIFIAHdIdHJLAFSilaOBThLzkYipFCAADtCPAA@aPQR@UQATAMPD@D@AAlfT@ !B_c?WoXb}uwq~Owx?usvHoXb}_c?W_H`B_`CWoWx@bKvH_M]|uwq~Oxa|_`CWo]^}u{vHoXb}uwsW_M]|_c|VWxa|bOq~@M^}BGuWO^BUbKvHoXa|uwq~Os\Bog|VWxa|bKu~@Gx@BCuWO]^}xIW{|}]|uwrtnGx?oc~xmAY_Ee?{|?os

>  <Molecule Name>
BTM00984

>  <Molecule Name 2>
BTM00984

>  <InChI>
InChI=1S/C46H31Cl5N6O10/c47-22-9-12-29(49)33(17-22)54-56-35-25-7-3-1-5-20(25)15-27(37(35)58)43(62)53-32-14-11-24(19-31(32)51)52-44(63)28-16-21-6-2-4-8-26(21)36(57-55-34-18-23(48)10-13-30(34)50)41(28)66-46-40(61)38(59)39(60)42(67-46)45(64)65/h1-19,38-40,42,46,58-61H,(H,52,63)(H,53,62)(H,64,65)/b56-54+,57-55+

>  <InChiKey>
ISFVDUFSAJAIPO-RMDWEAKOSA-N

>  <SMILES>
C1(C(NC2=C(C=C(NC(C3=C(C(=C4C(=C3)C=CC=C4)N=NC5=C(Cl)C=CC(=C5)Cl)OC6OC(C(O)C(O)C6O)C(O)=O)=O)C=C2)Cl)=O)=C(O)C(=C7C(=C1)C=CC=C7)N=NC8=CC(Cl)=CC=C8Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H31Cl5N6O10

>  <Major_Isotope_Mass>
1002.05443

>  <ALogP>
11.9672

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00984

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJBLMBVNVKWXHY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(NC2=C(C=C(NC(C3=C(C(=C4C(=C3)C=CC=C4)N=NC5=C(Cl)C=CC(=C5)Cl)O)=O)C=C2)Cl)=O)=C(O)C(=C6C(=C1)C=CC=C6)N=NC7=CC(Cl)=CC=C7Cl

>  <Precursor_InChI>
InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)

>  <Precursor_InChIKey>
IJBLMBVNVKWXHY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
826.0223

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 5.5 0.0 0
M  V30 2 C 13.8564 4.4999 0.0 0
M  V30 3 O 14.7224 3.9999 0.0 0
M  V30 4 C 12.9903 3.9999 0.0 0
M  V30 5 O 12.9903 2.9999 0.0 0
M  V30 6 C 12.1243 4.5 0.0 0
M  V30 7 C 12.1243 2.4999 0.0 0
M  V30 8 O 12.1243 5.5 0.0 0
M  V30 9 C 11.2583 3.9999 0.0 0
M  V30 10 O 12.1243 1.4999 0.0 0
M  V30 11 C 11.2583 2.9999 0.0 0
M  V30 12 O 10.3923 4.4999 0.0 0
M  V30 13 C 12.9903 1.0 0.0 0
M  V30 14 O 10.3923 2.4999 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 13.8564 1.4999 0.0 0
M  V30 17 C 13.8564 -0.4999 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 2.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 12.1243 -1.5 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVPN@@@DBNIMKLbfbTTrVfbbTJJRRRRRDTRJZjjj`Hbjjjjj`@@ !B_`CW@h`BbKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}_c~H?Gx?u?sWoXa}_`A~Ox`BbGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`B

>  <Molecule Name>
BTM00985

>  <Molecule Name 2>
BTM00985

>  <InChI>
InChI=1S/C30H50O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)27(23)36-30-26(33)24(31)25(32)28(37-30)29(34)35/h18-19,21,24-26,28,30-33H,5-17H2,1-4H3,(H,34,35)

>  <InChiKey>
LCTXQKZHKLMYIL-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(CCCCCCCCCCCCCC)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H50O7

>  <Major_Isotope_Mass>
522.355654

>  <ALogP>
-2.3113

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00985

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVWGHFVGFWIHFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(CCCCCCCCCCCCCC)C)C)C

>  <Precursor_InChI>
InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3

>  <Precursor_InChIKey>
TVWGHFVGFWIHFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.3235

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.1865 3.7499 0.0 0
M  V30 2 O 19.6865 3.7499 0.0 0
M  V30 3 O 16.6865 3.7499 0.0 0
M  V30 4 O 18.1865 2.25 0.0 0
M  V30 5 O 18.1865 5.2499 0.0 0
M  V30 6 C 19.4855 1.5 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 20.7846 2.25 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0 CFG=2
M  V30 11 C 22.0836 1.5 0.0 0
M  V30 12 C 20.7846 3.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 18.1865 -2.25 0.0 0
M  V30 16 C 23.3826 -0.75 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 7
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15 CFG=1
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkw@R@HHpP@QddatTTRaQRRRRRRcKTADUUUUUQBU@@ !BmGos^}\Bb@I~@M\BbOq~@M^}_`BHoXc|upI~Owx@u{wW@m^}upKWo]\Bu{wW@m^}upKWo]\Bu{t

>  <Molecule Name>
BTM00986

>  <Molecule Name 2>
BTM00986

>  <InChI>
InChI=1S/C24H42O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)28-29(25,26)27/h18-19,21H,5-17H2,1-4H3,(H,25,26,27)

>  <InChiKey>
XUYUZIKTFDKWFZ-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(CCCCCCCCCCCCCC)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O4S

>  <Major_Isotope_Mass>
426.280381

>  <ALogP>
-0.9019

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00986

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVWGHFVGFWIHFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(CCCCCCCCCCCCCC)C)C)C

>  <Precursor_InChI>
InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3

>  <Precursor_InChIKey>
TVWGHFVGFWIHFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.3235

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -6.75 0.0 0
M  V30 2 C 15.5884 -5.25 0.0 0
M  V30 3 O 16.8874 -4.5 0.0 0
M  V30 4 C 14.2894 -4.5 0.0 0
M  V30 5 O 14.2894 -3.0 0.0 0
M  V30 6 C 12.9903 -5.25 0.0 0
M  V30 7 C 12.9903 -2.25 0.0 0
M  V30 8 O 12.9903 -6.75 0.0 0
M  V30 9 C 11.6913 -4.5 0.0 0
M  V30 10 O 12.9903 -0.75 0.0 0
M  V30 11 C 11.6913 -3.0 0.0 0
M  V30 12 O 10.3923 -5.25 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 C 11.6913 1.4999 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 12.9903 2.2499 0.0 0
M  V30 18 C 10.3923 2.2499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 14.2894 1.4999 0.0 0
M  V30 21 N 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 O 7.7942 -0.75 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 C 14.2894 4.4999 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 N 15.5884 3.7499 0.0 0
M  V30 28 C 16.8874 1.4999 0.0 0
M  V30 29 C 14.2894 5.9999 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 16.8874 0.0 0.0 0
M  V30 32 C 18.1865 2.2499 0.0 0
M  V30 33 C 15.5884 6.7499 0.0 0
M  V30 34 C 12.9903 6.7499 0.0 0
M  V30 35 C 3.8971 0.0 0.0 0
M  V30 36 C 18.1865 -0.75 0.0 0
M  V30 37 C 19.4855 1.4999 0.0 0
M  V30 38 C 15.5884 8.2499 0.0 0
M  V30 39 C 12.9903 8.2499 0.0 0
M  V30 40 C 2.598 -0.75 0.0 0
M  V30 41 C 19.4855 0.0 0.0 0
M  V30 42 C 14.2894 8.9999 0.0 0
M  V30 43 C 1.299 0.0 0.0 0
M  V30 44 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 1 35 40
M  V30 40 2 36 41
M  V30 41 2 38 42
M  V30 42 1 40 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 45 1 19 22
M  V30 46 1 25 27
M  V30 47 1 37 41
M  V30 48 1 39 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecP|A@@Lbe`DBNIMKFlbfbTTrVfbTRRrbVbbRRRvHbbUPrqHkLkUUUTD@DDU@D@PU@@@@ !BbOq~@Hb}_c}H?@c}?`@HoWx?ROrH?Hb}bKu~Oxc|u{vHoXb}u?q~Oxc|b@KWo]^}bKu~O}\B_c~H@gx@uwwWoXb}bKwW?M\B_c}~Oxc|uwvHoXb}bOp

>  <Molecule Name>
BTM00987

>  <Molecule Name 2>
BTM00987

>  <InChI>
InChI=1S/C33H35N3O8/c1-2-3-4-11-18-42-22-16-17-23(24(19-22)43-33-27(39)25(37)26(38)28(44-33)32(40)41)31-35-29(20-12-7-5-8-13-20)34-30(36-31)21-14-9-6-10-15-21/h5-10,12-17,19,25-28,33,37-39H,2-4,11,18H2,1H3,(H,40,41)

>  <InChiKey>
JMDFDLFGTIDACI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCOC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C1)C=3N=C(N=C(N3)C4=CC=CC=C4)C=5C=CC=CC5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H35N3O8

>  <Major_Isotope_Mass>
601.242415

>  <ALogP>
2.0444

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00987

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEVFXWNQQSSNAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCOC1=CC(O)=C(C=C1)C=2N=C(N=C(N2)C3=CC=CC=C3)C=4C=CC=CC4

>  <Precursor_InChI>
InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3

>  <Precursor_InChIKey>
LEVFXWNQQSSNAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.2103

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 -2.25 0.0 0
M  V30 2 O 11.4903 -2.25 0.0 0
M  V30 3 O 14.4903 -2.25 0.0 0
M  V30 4 O 12.9903 -0.75 0.0 0
M  V30 5 O 12.9903 -3.75 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 11.6913 1.4999 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 C 12.9903 2.2499 0.0 0
M  V30 10 C 10.3923 2.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 N 14.2894 1.4999 0.0 0
M  V30 13 N 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 O 7.7942 -0.75 0.0 0
M  V30 16 C 15.5884 2.2499 0.0 0
M  V30 17 C 14.2894 4.4999 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 N 15.5884 3.7499 0.0 0
M  V30 20 C 16.8874 1.4999 0.0 0
M  V30 21 C 14.2894 5.9999 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 18.1865 2.2499 0.0 0
M  V30 25 C 15.5884 6.7499 0.0 0
M  V30 26 C 12.9903 6.7499 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 19.4855 1.4999 0.0 0
M  V30 30 C 15.5884 8.2499 0.0 0
M  V30 31 C 12.9903 8.25 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 19.4855 0.0 0.0 0
M  V30 34 C 14.2894 8.9999 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 1 35 36
M  V30 36 1 11 14
M  V30 37 1 17 19
M  V30 38 1 29 33
M  V30 39 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^\JH@MCDhDLBG@@cIIChheDdlhehhdddmbiXDd\B}BmPP@PQT@PAAP@@@@ !BeR}_Egx@bKwW@gx@u{vH?M_|u?rH_Wx@u{wWoXc|b@KW?Gx@bKu~@M^}_c~H?H`BupKW@hb}bKu~@Gx@u{vH?M_|upKWoP

>  <Molecule Name>
BTM00988

>  <Molecule Name 2>
BTM00988

>  <InChI>
InChI=1S/C27H27N3O5S/c1-2-3-4-11-18-34-22-16-17-23(24(19-22)35-36(31,32)33)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19H,2-4,11,18H2,1H3,(H,31,32,33)

>  <InChiKey>
ZKEJNYJOQYZCCR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCOC1=CC(OS(O)(=O)=O)=C(C=C1)C=2N=C(N=C(N2)C3=CC=CC=C3)C=4C=CC=CC4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H27N3O5S

>  <Major_Isotope_Mass>
505.167142

>  <ALogP>
3.4538

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00988

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEVFXWNQQSSNAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCOC1=CC(O)=C(C=C1)C=2N=C(N=C(N2)C3=CC=CC=C3)C=4C=CC=CC4

>  <Precursor_InChI>
InChI=1S/C27H27N3O2/c1-2-3-4-11-18-32-22-16-17-23(24(31)19-22)27-29-25(20-12-7-5-8-13-20)28-26(30-27)21-14-9-6-10-15-21/h5-10,12-17,19,31H,2-4,11,18H2,1H3

>  <Precursor_InChIKey>
LEVFXWNQQSSNAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.2103

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.5004 6.0048 0.0 0
M  V30 2 C -6.5004 4.5036 0.0 0
M  V30 3 O -7.8005 3.753 0.0 0
M  V30 4 C -5.2003 3.753 0.0 0
M  V30 5 O -5.2003 2.2518 0.0 0
M  V30 6 C -3.9002 4.5036 0.0 0
M  V30 7 C -3.9002 1.5012 0.0 0
M  V30 8 O -3.9002 6.0048 0.0 0
M  V30 9 C -2.6001 3.753 0.0 0
M  V30 10 O -3.9002 0.0 0.0 0
M  V30 11 C -2.6001 2.2518 0.0 0
M  V30 12 O -1.3 4.5036 0.0 0
M  V30 13 C -5.2003 -0.7506 0.0 0
M  V30 14 O -1.3 1.5012 0.0 0
M  V30 15 C -6.5004 0.0 0.0 0
M  V30 16 C -5.2003 -2.2518 0.0 0
M  V30 17 C -7.8005 -0.7506 0.0 0
M  V30 18 C -6.5004 1.5012 0.0 0
M  V30 19 C -6.5004 -3.0024 0.0 0
M  V30 20 C -3.9002 -3.0024 0.0 0
M  V30 21 C -7.8005 -2.2518 0.0 0
M  V30 22 C -8.0017 1.5012 0.0 0
M  V30 23 C -6.5004 3.0024 0.0 0
M  V30 24 C -5.0495 1.4141 0.0 0
M  V30 25 C -3.9002 -4.5036 0.0 0
M  V30 26 C -9.1006 -3.0024 0.0 0
M  V30 27 C -5.2003 -5.2542 0.0 0
M  V30 28 C -2.6001 -5.2542 0.0 0
M  V30 29 O -6.5004 -4.5036 0.0 0
M  V30 30 C -5.2003 -6.7555 0.0 0
M  V30 31 C -2.6001 -6.7555 0.0 0
M  V30 32 C -3.9002 -7.5061 0.0 0
M  V30 33 C -6.5004 -7.5061 0.0 0
M  V30 34 C -1.3 -7.5061 0.0 0
M  V30 35 C -5.7498 -8.8062 0.0 0
M  V30 36 C -7.8005 -8.2567 0.0 0
M  V30 37 C -7.251 -6.206 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 39 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PA@@@DBNIMKClbfbTTrVfbbTfUfbtVdDTRJ^~Zjjj`Hbj``Jj`@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`BRKuWOTb}_dAH@gy_eYB_rT`BrKu~PDb}e?qH@d`BRKu~PLb}R@J_rQVP

>  <Molecule Name>
BTM00989

>  <Molecule Name 2>
BTM00989

>  <InChI>
InChI=1S/C29H40O8/c1-14-9-16(20(30)18(11-14)28(3,4)5)13-17-10-15(2)12-19(29(6,7)8)24(17)36-27-23(33)21(31)22(32)25(37-27)26(34)35/h9-12,21-23,25,27,30-33H,13H2,1-8H3,(H,34,35)

>  <InChiKey>
FNMJRLMHLXIUGM-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H40O8

>  <Major_Isotope_Mass>
516.272318

>  <ALogP>
5.3682

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00989

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

>  <Precursor_InChIKey>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -1.866 1.0 0.0 0
M  V30 15 C -0.866 2.0 0.0 0
M  V30 16 C 0.1339 0.9999 0.0 0
M  V30 17 C 0.866 -3.0 0.0 0
M  V30 18 C -2.598 -1.9999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 C 1.732 -3.5 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 C 0.0 -4.5 0.0 0
M  V30 23 C 1.732 -4.5 0.0 0
M  V30 24 C 0.866 -5.0 0.0 0
M  V30 25 C -0.866 -4.9999 0.0 0
M  V30 26 C 2.598 -5.0 0.0 0
M  V30 27 C -0.366 -5.866 0.0 0
M  V30 28 C -1.732 -5.4999 0.0 0
M  V30 29 C -1.366 -4.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 11 13
M  V30 30 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoAR@HHpPh@cIIChhheIeYhmEiEF[uZ`Hbj``Jj@@@ !BPBgJDM\B_c}~@M\BbOq~@M^}_`BHoXc|_c~UDE|ib@I~@Gx@bKwW?H`Bb@JHoWx@bKvH@e|ieQ@

>  <Molecule Name>
BTM00990

>  <Molecule Name 2>
BTM00990

>  <InChI>
InChI=1S/C23H32O5S/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(23(6,7)8)21(17)28-29(25,26)27/h9-12,24H,13H2,1-8H3,(H,25,26,27)

>  <InChiKey>
KQQKGKCQEBQHBX-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H32O5S

>  <Major_Isotope_Mass>
420.197045

>  <ALogP>
6.7776

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM00990

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C

>  <Precursor_InChI>
InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3

>  <Precursor_InChIKey>
KGRVJHAUYBGFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.2402

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVkNrJZIQSIZEIIIIIIBTuUUUMUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM00991

>  <Molecule Name 2>
BTM00991

>  <InChI>
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3,(H,27,28)

>  <InChiKey>
VQJIPERBRVAXHC-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCCCCCC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O8

>  <Major_Isotope_Mass>
432.272318

>  <ALogP>
-5.6999

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00991

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2402

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffua`@B@PqIm[UUUUVjZjjjj`@@ !B_`BH@m\BuwwW@gx@uwwW@m]}upKW_]\BuwwW?M]}upKW_]_|uwwW@m]}

>  <Molecule Name>
BTM00992

>  <Molecule Name 2>
BTM00992

>  <InChI>
InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

>  <InChiKey>
KVTFEOAKFFQCCX-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>
N-Palmitoylglycine

>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H35NO3

>  <Major_Isotope_Mass>
313.261694

>  <ALogP>
-4.7343

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM00992

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2402

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 13.6959 16.5701 0.0 0
M  V30 2 C 13.6959 15.0701 0.0 0
M  V30 3 C 12.3969 14.3201 0.0 0
M  V30 4 C 14.9949 14.3201 0.0 0
M  V30 5 Cl 11.0978 15.0701 0.0 0
M  V30 6 C 12.3969 12.8201 0.0 0
M  V30 7 Cl 16.294 15.0701 0.0 0
M  V30 8 C 14.9949 12.8201 0.0 0
M  V30 9 Cl 11.0978 12.0701 0.0 0
M  V30 10 C 13.6959 12.0701 0.0 0
M  V30 11 C 16.1097 11.8164 0.0 0
M  V30 12 C 14.0078 10.6029 0.0 0
M  V30 13 O 17.5769 12.1283 0.0 0
M  V30 14 C 15.4996 10.4461 0.0 0
M  V30 15 O 13.0041 9.4882 0.0 0
M  V30 16 C 16.2496 9.1471 0.0 0
M  V30 17 N 15.4996 7.848 0.0 0
M  V30 18 C 17.7496 9.1471 0.0 0
M  V30 19 C 16.2496 6.549 0.0 0
M  V30 20 C 18.4996 7.848 0.0 0
M  V30 21 C 15.4996 5.2499 0.0 0
M  V30 22 C 17.7496 6.549 0.0 0
M  V30 23 N 13.9996 5.2499 0.0 0
M  V30 24 C 16.2496 3.9509 0.0 0
M  V30 25 C 18.4996 5.25 0.0 0
M  V30 26 C 13.1179 6.4635 0.0 0
M  V30 27 C 13.1179 4.0364 0.0 0
M  V30 28 C 17.7496 3.9509 0.0 0
M  V30 29 O 13.5814 7.8901 0.0 0
M  V30 30 C 11.6913 5.9999 0.0 0
M  V30 31 O 13.5814 2.6098 0.0 0
M  V30 32 C 11.6913 4.4999 0.0 0
M  V30 33 C 10.3923 6.75 0.0 0
M  V30 34 C 10.3923 3.7499 0.0 0
M  V30 35 Cl 10.3923 8.25 0.0 0
M  V30 36 C 9.0932 6.0 0.0 0
M  V30 37 S 10.3923 2.2499 0.0 0
M  V30 38 C 9.0932 4.5 0.0 0
M  V30 39 Cl 7.7942 6.75 0.0 0
M  V30 40 C 9.0932 1.4999 0.0 0
M  V30 41 Cl 7.7942 3.75 0.0 0
M  V30 42 C 9.0932 0.0 0.0 0
M  V30 43 N 7.7942 -0.75 0.0 0
M  V30 44 C 10.3923 -0.75 0.0 0
M  V30 45 C 6.4951 0.0 0.0 0
M  V30 46 O 10.3923 -2.25 0.0 0
M  V30 47 N 11.6913 0.0 0.0 0
M  V30 48 O 6.4951 1.5 0.0 0
M  V30 49 C 5.1961 -0.75 0.0 0
M  V30 50 C 12.9903 -0.75 0.0 0
M  V30 51 C 3.8971 0.0 0.0 0
M  V30 52 C 14.2894 0.0 0.0 0
M  V30 53 C 2.598 -0.75 0.0 0
M  V30 54 O 15.5884 -0.75 0.0 0
M  V30 55 O 14.2894 1.5 0.0 0
M  V30 56 N 2.598 -2.25 0.0 0
M  V30 57 C 1.299 0.0 0.0 0
M  V30 58 O 1.299 1.5 0.0 0
M  V30 59 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 34 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 53 57
M  V30 57 2 57 58
M  V30 58 1 57 59
M  V30 59 1 8 10
M  V30 60 1 12 14
M  V30 61 1 20 22
M  V30 62 1 25 28
M  V30 63 2 30 32
M  V30 64 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpF`hD@@cQTz{FGAqyZ}Ufty\@bBDPpbADPbbBPPrbATQdTTTtvTVtRTtRbtTNTTrVtRbfrRbegBQhlYJ`sY\~XjTDQELp@DECLDQUULuTuLP@@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|vuRYpI|YtmATaKvH?H`?_kvHoXc|bC}~@Gz}bKvHkIblqs}~iVA`iZUoXNjH@hb}_`BHoWx?bOrH@hb}bKu~Oxb}u{vH@m\B_c}~@Hb}bKvH@gx?bKwWoXb}_c~H@gx@bKt

>  <Molecule Name>
BTM00993

>  <Molecule Name 2>
BTM00993

>  <InChI>
InChI=1S/C36H22Cl7N5O10S/c37-22-18-19(23(38)26(41)25(22)40)31(53)17(30(18)52)12-6-4-10-2-1-3-14(29(10)47-12)48-34(55)20-21(35(48)56)32(28(43)27(42)24(20)39)59-9-13(33(54)45-8-16(50)51)46-15(49)7-5-11(44)36(57)58/h1-4,6,11,13,17H,5,7-9,44H2,(H,45,54)(H,46,49)(H,50,51)(H,57,58)

>  <InChiKey>
ASCZHUVNMPKQGL-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H22Cl7N5O10S

>  <Major_Isotope_Mass>
960.890707

>  <ALogP>
6.0229

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00993

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

>  <Precursor_InChIKey>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
689.7835

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.2405 13.7711 0.0 0
M  V30 2 C 3.5396 13.0211 0.0 0
M  V30 3 C 3.5396 11.5211 0.0 0
M  V30 4 C 4.8386 13.7711 0.0 0
M  V30 5 Cl 2.2405 10.7711 0.0 0
M  V30 6 C 4.8386 10.7711 0.0 0
M  V30 7 Cl 4.8386 15.2711 0.0 0
M  V30 8 C 6.1376 13.0211 0.0 0
M  V30 9 Cl 4.8386 9.2711 0.0 0
M  V30 10 C 6.1376 11.5211 0.0 0
M  V30 11 C 7.5642 13.4846 0.0 0
M  V30 12 C 7.5642 11.0576 0.0 0
M  V30 13 O 8.0278 14.9112 0.0 0
M  V30 14 C 8.4459 12.2711 0.0 0
M  V30 15 O 8.0278 9.631 0.0 0
M  V30 16 C 9.9459 12.2711 0.0 0
M  V30 17 N 10.6959 10.972 0.0 0
M  V30 18 C 10.6959 13.5701 0.0 0
M  V30 19 C 12.1959 10.972 0.0 0
M  V30 20 C 12.1959 13.5701 0.0 0
M  V30 21 C 12.9459 9.673 0.0 0
M  V30 22 C 12.9459 12.2711 0.0 0
M  V30 23 N 12.1959 8.374 0.0 0
M  V30 24 C 14.4459 9.673 0.0 0
M  V30 25 C 14.4459 12.2711 0.0 0
M  V30 26 C 10.7041 8.2172 0.0 0
M  V30 27 C 12.806 7.0036 0.0 0
M  V30 28 C 15.1959 10.972 0.0 0
M  V30 29 O 9.7004 9.3319 0.0 0
M  V30 30 C 10.3923 6.7499 0.0 0
M  V30 31 O 14.2732 6.6918 0.0 0
M  V30 32 C 11.6913 5.9999 0.0 0
M  V30 33 C 9.0932 6.0 0.0 0
M  V30 34 C 11.6913 4.4999 0.0 0
M  V30 35 Cl 7.7942 6.75 0.0 0
M  V30 36 C 9.0932 4.5 0.0 0
M  V30 37 Cl 12.9903 3.7499 0.0 0
M  V30 38 C 10.3923 3.7499 0.0 0
M  V30 39 Cl 7.7942 3.75 0.0 0
M  V30 40 S 10.3923 2.2499 0.0 0
M  V30 41 C 9.0932 1.4999 0.0 0
M  V30 42 C 9.0932 0.0 0.0 0
M  V30 43 N 7.7942 -0.75 0.0 0
M  V30 44 C 10.3923 -0.75 0.0 0
M  V30 45 C 6.4951 0.0 0.0 0
M  V30 46 O 10.3923 -2.25 0.0 0
M  V30 47 N 11.6913 0.0 0.0 0
M  V30 48 O 6.4951 1.5 0.0 0
M  V30 49 C 5.1961 -0.75 0.0 0
M  V30 50 C 12.9903 -0.75 0.0 0
M  V30 51 C 3.8971 0.0 0.0 0
M  V30 52 C 14.2894 0.0 0.0 0
M  V30 53 C 2.598 -0.75 0.0 0
M  V30 54 O 15.5884 -0.75 0.0 0
M  V30 55 O 14.2894 1.5 0.0 0
M  V30 56 N 2.598 -2.25 0.0 0
M  V30 57 C 1.299 0.0 0.0 0
M  V30 58 O 1.299 1.5 0.0 0
M  V30 59 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 34 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 53 57
M  V30 57 2 57 58
M  V30 58 1 57 59
M  V30 59 1 8 10
M  V30 60 1 12 14
M  V30 61 1 20 22
M  V30 62 1 25 28
M  V30 63 2 30 32
M  V30 64 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpF`hD@@cQTz{FGAqyZ}Ufty\@bBDPpbADPbbBTPrbNPQdTTTtvTVtRTtRbtTNTTvrTRbfrRbegBQhlYJ`sY\~XjTDQELp@DECLDQUULuTuLP@@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|vuRYpI|YtmATaKvH@h`?_kvHoX`BbC}~@Gz}bKvHkIblqs}~iVA`iZUoXNjH@hb}_`BHoWx?b@JH@hb}b@JHoX`B_c}~@M^}bKwW@h`Bb@I~@Hb}b@I~Ox`BbKu~@M\Bb@H

>  <Molecule Name>
BTM00994

>  <Molecule Name 2>
BTM00994

>  <InChI>
InChI=1S/C36H22Cl7N5O10S/c37-22-18-19(23(38)27(42)26(22)41)31(53)17(30(18)52)12-6-4-10-2-1-3-14(29(10)47-12)48-34(55)20-21(35(48)56)25(40)32(28(43)24(20)39)59-9-13(33(54)45-8-16(50)51)46-15(49)7-5-11(44)36(57)58/h1-4,6,11,13,17H,5,7-9,44H2,(H,45,54)(H,46,49)(H,50,51)(H,57,58)

>  <InChiKey>
MDLVDYIGZZBQGA-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H22Cl7N5O10S

>  <Major_Isotope_Mass>
960.890707

>  <ALogP>
6.0229

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00994

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

>  <Precursor_InChIKey>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
689.7835

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.6306 10.1807 0.0 0
M  V30 2 C 10.6306 9.1807 0.0 0
M  V30 3 C 9.7646 8.6807 0.0 0
M  V30 4 C 11.4966 8.6807 0.0 0
M  V30 5 Cl 8.8985 9.1807 0.0 0
M  V30 6 C 9.7646 7.6807 0.0 0
M  V30 7 Cl 12.3626 9.1807 0.0 0
M  V30 8 C 11.4966 7.6807 0.0 0
M  V30 9 Cl 8.8985 7.1807 0.0 0
M  V30 10 C 10.6306 7.1807 0.0 0
M  V30 11 C 12.2398 7.0116 0.0 0
M  V30 12 C 10.8385 6.2026 0.0 0
M  V30 13 O 13.2179 7.2195 0.0 0
M  V30 14 N 11.833 6.098 0.0 0
M  V30 15 O 10.1694 5.4594 0.0 0
M  V30 16 C 12.333 5.232 0.0 0
M  V30 17 C 11.833 4.366 0.0 0
M  V30 18 C 13.333 5.232 0.0 0
M  V30 19 N 10.833 4.366 0.0 0
M  V30 20 C 12.333 3.4999 0.0 0
M  V30 21 C 13.833 4.366 0.0 0
M  V30 22 C 10.333 3.4999 0.0 0
M  V30 23 C 11.833 2.6339 0.0 0
M  V30 24 C 13.333 3.4999 0.0 0
M  V30 25 C 10.833 2.6339 0.0 0
M  V30 26 C 9.333 3.4999 0.0 0
M  V30 27 C 8.7452 4.309 0.0 0
M  V30 28 C 8.7452 2.6909 0.0 0
M  V30 29 O 9.0543 5.26 0.0 0
M  V30 30 C 7.7942 3.9999 0.0 0
M  V30 31 O 9.0543 1.7399 0.0 0
M  V30 32 C 7.7942 2.9999 0.0 0
M  V30 33 C 6.9282 4.4999 0.0 0
M  V30 34 C 6.9282 2.4999 0.0 0
M  V30 35 Cl 6.9282 5.4999 0.0 0
M  V30 36 C 6.0621 4.0 0.0 0
M  V30 37 S 6.9282 1.4999 0.0 0
M  V30 38 C 6.0621 3.0 0.0 0
M  V30 39 Cl 5.1961 4.5 0.0 0
M  V30 40 C 6.0621 0.9999 0.0 0
M  V30 41 Cl 5.1961 2.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 N 5.1961 -0.5 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 O 6.9282 -1.4999 0.0 0
M  V30 47 N 7.7942 0.0 0.0 0
M  V30 48 O 4.3301 1.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 O 10.3923 -0.5 0.0 0
M  V30 55 O 9.5262 1.0 0.0 0
M  V30 56 N 1.732 -1.5 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 O 0.866 1.0 0.0 0
M  V30 59 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 34 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 53 57
M  V30 57 2 57 58
M  V30 58 1 57 59
M  V30 59 1 8 10
M  V30 60 1 12 14
M  V30 61 2 21 24
M  V30 62 1 23 25
M  V30 63 2 30 32
M  V30 64 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpF`hD@KBQTz{FGAqyZ}Ufty\@bBDPpbADPbbBPPrbATQdTTTtvTVtTRTtlTTvTTrVtRbfrRbegBQhlENcPY\~XjTDQELp@@ESLDQUULuTuLP@@@@ !B_c~Ho]]}b@I~O}_|_c~Ho]]}vtnYgy|fth}Tv{wWOw{|uwvHo]^}us}~Ow{|u{wWoXcRtM~NpB[[UDo[f\A~@M_|bOsW?M^}_`A~@M_|upKWoWx?u?sWo]^}_`CW@gx?u?sWoWx@_c~H@m\BbKwWo]_|_c|

>  <Molecule Name>
BTM00995

>  <Molecule Name 2>
BTM00995

>  <InChI>
InChI=1S/C36H22Cl7N5O10S/c37-22-18-21(32(28(43)27(22)42)59-9-13(33(54)45-8-16(50)51)46-15(49)7-5-11(44)36(57)58)31(53)17(30(18)52)12-6-4-10-2-1-3-14(29(10)47-12)48-34(55)19-20(35(48)56)24(39)26(41)25(40)23(19)38/h1-4,6,11,13,17H,5,7-9,44H2,(H,45,54)(H,46,49)(H,50,51)(H,57,58)

>  <InChiKey>
MBXWLRDERXONSM-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H22Cl7N5O10S

>  <Major_Isotope_Mass>
960.890707

>  <ALogP>
6.0229

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00995

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

>  <Precursor_InChIKey>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
689.7835

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.9937 10.0467 0.0 0
M  V30 2 C 3.8597 9.5467 0.0 0
M  V30 3 C 3.8597 8.5467 0.0 0
M  V30 4 C 4.7257 10.0467 0.0 0
M  V30 5 Cl 2.9937 8.0467 0.0 0
M  V30 6 C 4.7257 8.0467 0.0 0
M  V30 7 Cl 4.7257 11.0467 0.0 0
M  V30 8 C 5.5917 9.5467 0.0 0
M  V30 9 Cl 4.7257 7.0467 0.0 0
M  V30 10 C 5.5917 8.5467 0.0 0
M  V30 11 C 6.5428 9.8557 0.0 0
M  V30 12 C 6.5428 8.2377 0.0 0
M  V30 13 O 6.8518 10.8068 0.0 0
M  V30 14 N 7.1306 9.0467 0.0 0
M  V30 15 O 6.8518 7.2867 0.0 0
M  V30 16 C 8.1306 9.0467 0.0 0
M  V30 17 C 8.6306 8.1807 0.0 0
M  V30 18 C 8.6306 9.9128 0.0 0
M  V30 19 N 8.1306 7.3147 0.0 0
M  V30 20 C 9.6306 8.1807 0.0 0
M  V30 21 C 9.6306 9.9128 0.0 0
M  V30 22 C 8.6306 6.4487 0.0 0
M  V30 23 C 10.1306 7.3147 0.0 0
M  V30 24 C 10.1306 9.0467 0.0 0
M  V30 25 C 9.6306 6.4487 0.0 0
M  V30 26 C 8.1306 5.5826 0.0 0
M  V30 27 C 7.1361 5.4781 0.0 0
M  V30 28 C 8.5373 4.6691 0.0 0
M  V30 29 O 6.4669 6.2212 0.0 0
M  V30 30 C 6.9282 4.4999 0.0 0
M  V30 31 O 9.5155 4.4612 0.0 0
M  V30 32 C 7.7942 3.9999 0.0 0
M  V30 33 C 6.0621 4.0 0.0 0
M  V30 34 C 7.7942 2.9999 0.0 0
M  V30 35 Cl 5.1961 4.5 0.0 0
M  V30 36 C 6.0621 3.0 0.0 0
M  V30 37 Cl 8.6602 2.4999 0.0 0
M  V30 38 C 6.9282 2.4999 0.0 0
M  V30 39 Cl 5.1961 2.5 0.0 0
M  V30 40 S 6.9282 1.4999 0.0 0
M  V30 41 C 6.0621 0.9999 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 N 5.1961 -0.5 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 O 6.9282 -1.4999 0.0 0
M  V30 47 N 7.7942 0.0 0.0 0
M  V30 48 O 4.3301 1.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 O 10.3923 -0.5 0.0 0
M  V30 55 O 9.5262 1.0 0.0 0
M  V30 56 N 1.732 -1.5 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 O 0.866 1.0 0.0 0
M  V30 59 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 34 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 53 57
M  V30 57 2 57 58
M  V30 58 1 57 59
M  V30 59 1 8 10
M  V30 60 1 12 14
M  V30 61 2 21 24
M  V30 62 1 23 25
M  V30 63 2 30 32
M  V30 64 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpF`hD@KBQTz{FGAqyZ}Ufty\@bBDPpbADPbbBTPrbNPQdTTTtvTVtTRTtlTTvTTvrTRbfrRbegBQhlENcPY\~XjTDQELp@@ESLDQUULuTuLP@@@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}[zUozjUoxybeXC}~o]^}b@KWOwx?_kwWo]^}bC}~?M^@tXvOUHSFgy|YaDnH_Wx?b@I~O}^}bGvHoWx?u{u~O}^}bKu~Oxc|_c~Ho]^}bKu~Owx?u{wWoXb}u?q~Oxb}u{t

>  <Molecule Name>
BTM00996

>  <Molecule Name 2>
BTM00996

>  <InChI>
InChI=1S/C36H22Cl7N5O10S/c37-22-18-19(25(40)32(28(22)43)59-9-13(33(54)45-8-16(50)51)46-15(49)7-5-11(44)36(57)58)31(53)17(30(18)52)12-6-4-10-2-1-3-14(29(10)47-12)48-34(55)20-21(35(48)56)24(39)27(42)26(41)23(20)38/h1-4,6,11,13,17H,5,7-9,44H2,(H,45,54)(H,46,49)(H,50,51)(H,57,58)

>  <InChiKey>
PFXCWPNQYPRIRD-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H22Cl7N5O10S

>  <Major_Isotope_Mass>
960.890707

>  <ALogP>
6.0229

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00996

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)N(C1=O)C=3C4=NC(=CC=C4C=CC3)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H

>  <Precursor_InChIKey>
ZEHOVWPIGREOPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
689.7835

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.218 -2.2595 0.0 0
M  V30 2 C 3.9135 -3.0126 0.0 0
M  V30 3 C 2.609 -2.2595 0.0 0
M  V30 4 C 3.9135 -4.519 0.0 0
M  V30 5 N 2.609 -0.7531 0.0 0
M  V30 6 C 1.3045 -3.0126 0.0 0
M  V30 7 C 2.609 -5.2721 0.0 0
M  V30 8 C 1.3045 0.0 0.0 0
M  V30 9 C 1.3045 -4.519 0.0 0
M  V30 10 N 2.609 -6.7785 0.0 0
M  V30 11 O 1.1572 1.1597 0.0 0
M  V30 12 C 0.0 -0.7531 0.0 0
M  V30 13 C 1.3045 -7.5316 0.0 0
M  V30 14 C -1.3045 0.0 0.0 0
M  V30 15 C 0.0 -2.2595 0.0 0
M  V30 16 O 0.0 -6.7785 0.0 0
M  V30 17 C 1.3045 -9.038 0.0 0
M  V30 18 O -1.3045 1.5063 0.0 0
M  V30 19 C -2.609 -0.7531 0.0 0
M  V30 20 C -1.3045 -3.0126 0.0 0
M  V30 21 C 0.0 -9.7911 0.0 0
M  V30 22 C 2.609 -9.7911 0.0 0
M  V30 23 C 0.0 2.2595 0.0 0
M  V30 24 N -3.9135 0.0 0.0 0
M  V30 25 C -2.609 -2.2595 0.0 0
M  V30 26 C -1.3045 -4.519 0.0 0
M  V30 27 O -1.3045 -9.038 0.0 0
M  V30 28 C 0.0 -11.2975 0.0 0
M  V30 29 C 2.609 -11.2975 0.0 0
M  V30 30 O 1.3781 1.6796 0.0 0
M  V30 31 C 0.0 3.7658 0.0 0
M  V30 32 N -3.9135 1.5063 0.0 0
M  V30 33 C -3.9135 -3.0126 0.0 0
M  V30 34 C -2.609 -5.2721 0.0 0
M  V30 35 N -1.3045 -12.0506 0.0 0
M  V30 36 C 1.3045 -12.0506 0.0 0
M  V30 37 C 3.9135 -12.0506 0.0 0
M  V30 38 C 2.609 2.2595 0.0 0
M  V30 39 O -1.3045 4.519 0.0 0
M  V30 40 C 1.3045 4.519 0.0 0
M  V30 41 C -5.218 2.2595 0.0 0
M  V30 42 C -3.9135 -4.519 0.0 0
M  V30 43 N -2.609 -11.2975 0.0 0
M  V30 44 C 1.3045 -13.557 0.0 0
M  V30 45 C 3.9135 -13.557 0.0 0
M  V30 46 C 3.9135 1.5063 0.0 0
M  V30 47 C 2.609 3.7658 0.0 0
M  V30 48 O 1.3045 6.0253 0.0 0
M  V30 49 C -6.5226 1.5063 0.0 0
M  V30 50 C -5.218 3.7658 0.0 0
M  V30 51 C -3.9135 -12.0506 0.0 0
M  V30 52 C 2.609 -14.3101 0.0 0
M  V30 53 O 3.9135 0.0 0.0 0
M  V30 54 O 5.218 2.2595 0.0 0
M  V30 55 O 3.9135 4.519 0.0 0
M  V30 56 N -6.5226 0.0 0.0 0 CHG=1
M  V30 57 C -7.8271 2.2595 0.0 0
M  V30 58 C -6.5226 4.519 0.0 0
M  V30 59 C -5.218 -11.2975 0.0 0
M  V30 60 C -3.9135 -13.557 0.0 0
M  V30 61 O -5.218 -0.7531 0.0 0
M  V30 62 O -7.8271 -0.7531 0.0 0 CHG=-1
M  V30 63 C -7.8271 3.7658 0.0 0
M  V30 64 N -5.218 -9.7911 0.0 0 CHG=1
M  V30 65 C -6.5226 -12.0506 0.0 0
M  V30 66 C -5.218 -14.3101 0.0 0
M  V30 67 Cl -9.1316 4.519 0.0 0
M  V30 68 O -3.9135 -9.038 0.0 0
M  V30 69 O -6.5226 -9.038 0.0 0 CHG=-1
M  V30 70 C -6.5226 -13.557 0.0 0
M  V30 71 Cl -7.8271 -14.3101 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 23 31
M  V30 31 2 24 32 CFG=2
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 2 29 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 1 31 40
M  V30 40 1 32 41
M  V30 41 1 33 42
M  V30 42 2 35 43 CFG=2
M  V30 43 2 36 44
M  V30 44 1 37 45
M  V30 45 1 38 46
M  V30 46 1 38 47
M  V30 47 1 40 48
M  V30 48 2 41 49
M  V30 49 1 41 50
M  V30 50 1 43 51
M  V30 51 1 44 52
M  V30 52 2 46 53
M  V30 53 1 46 54
M  V30 54 1 47 55
M  V30 55 1 49 56
M  V30 56 1 49 57
M  V30 57 2 50 58
M  V30 58 2 51 59
M  V30 59 1 51 60
M  V30 60 2 56 61
M  V30 61 1 56 62
M  V30 62 2 57 63
M  V30 63 1 59 64
M  V30 64 1 59 65
M  V30 65 2 60 66
M  V30 66 1 63 67
M  V30 67 2 64 68
M  V30 68 1 64 69
M  V30 69 2 65 70
M  V30 70 1 70 71
M  V30 71 1 7 9
M  V30 72 1 20 25
M  V30 73 1 29 36
M  V30 74 2 34 42
M  V30 75 1 40 47
M  V30 76 2 45 52
M  V30 77 1 58 63
M  V30 78 1 66 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnKdPxpDBDci|QJnwyQxbKKcKtVkMcu{BQ@QBFHXqGZ[w_iH}dTTRRTvbbbtRbTRbRtRTRrRfTrtVbT\VbJb[@QdFGLTJUr]Flty}AhpPQM@t@TDEHPUPaTDMP@qALPA@@DCreP !B_gum^VIy[Wi~?W{}_gqb^VIyXgim^fIz_gqm^Wy|Xgeb^fuz[Wi~_VIz_grQ?Fuy[Wem^VIyXggmnfIzwQYm^fuz_gub^fIz_gqb^Wz|d_qm^VIyXgeb^VuzXgibnmtVLbi~?VIzyPu~@Gy|CQVQ?IG|Xgem^]tVsgtrJfIz_ou~?YG|Xge~_Fuy_gt

>  <Molecule Name>
BTM00997

>  <Molecule Name 2>
BTM00997

>  <InChI>
InChI=1S/C46H31Cl3N8O14/c47-22-9-12-31(33(17-22)56(66)67)52-54-35-25-7-3-1-5-20(25)15-27(37(35)58)43(62)50-24-11-14-30(29(49)19-24)51-44(63)28-16-21-6-2-4-8-26(21)36(55-53-32-13-10-23(48)18-34(32)57(68)69)41(28)70-46-40(61)38(59)39(60)42(71-46)45(64)65/h1-19,38-40,42,46,58-61H,(H,50,62)(H,51,63)(H,64,65)/b54-52+,55-53+

>  <InChiKey>
IPSYJJJHBIHGDE-UTTFBYFCSA-N

>  <SMILES>
C1(=C(C=C(C=C1)NC(=O)C=2C=C3C=CC=CC3=C(C2O)N=NC4=C(C=C(C=C4)Cl)[N+](=O)[O-])Cl)NC(=O)C=5C=C6C=CC=CC6=C(C5OC7OC(C(O)C(O)C7O)C(O)=O)N=NC8=C(C=C(C=C8)Cl)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H31Cl3N8O14

>  <Major_Isotope_Mass>
1024.102531

>  <ALogP>
11.0194

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00997

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDISPOJSCQQBFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1)NC(=O)C=2C=C3C=CC=CC3=C(C2O)N=NC4=C(C=C(C=C4)Cl)[N+](=O)[O-])Cl)NC(=O)C=5C=C6C=CC=CC6=C(C5O)N=NC7=C(C=C(C=C7)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C40H23Cl3N8O8/c41-22-9-12-31(33(17-22)50(56)57)46-48-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)44-24-11-14-30(29(43)19-24)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-32-13-10-23(42)18-34(32)51(58)59/h1-19,52-53H,(H,44,54)(H,45,55)

>  <Precursor_InChIKey>
IDISPOJSCQQBFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
848.0704

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.4351 6.7778 0.0 0
M  V30 2 C 9.1307 6.0247 0.0 0
M  V30 3 C 7.8263 6.7778 0.0 0
M  V30 4 C 9.1307 4.5185 0.0 0
M  V30 5 N 7.8263 8.2839 0.0 0
M  V30 6 C 6.5219 6.0247 0.0 0
M  V30 7 C 7.8263 3.7654 0.0 0
M  V30 8 C 6.5219 9.037 0.0 0
M  V30 9 C 6.5219 4.5185 0.0 0
M  V30 10 N 7.8263 2.2592 0.0 0
M  V30 11 O 5.2175 8.2839 0.0 0
M  V30 12 C 6.5219 10.5432 0.0 0
M  V30 13 C 9.1307 1.5061 0.0 0
M  V30 14 C 7.8263 11.2963 0.0 0
M  V30 15 C 5.2175 11.2963 0.0 0
M  V30 16 O 8.9677 0.3394 0.0 0
M  V30 17 C 10.4351 2.2592 0.0 0
M  V30 18 O 9.1307 10.5432 0.0 0
M  V30 19 C 7.8263 12.8025 0.0 0
M  V30 20 C 5.2175 12.8025 0.0 0
M  V30 21 C 11.7395 1.5061 0.0 0
M  V30 22 C 10.4351 3.7654 0.0 0
M  V30 23 N 9.1307 13.5556 0.0 0
M  V30 24 C 6.5219 13.5556 0.0 0
M  V30 25 C 3.9131 13.5556 0.0 0
M  V30 26 O 11.7395 0.0 0.0 0
M  V30 27 C 13.0438 2.2592 0.0 0
M  V30 28 C 11.7395 4.5185 0.0 0
M  V30 29 N 10.4351 12.8025 0.0 0
M  V30 30 C 6.5219 15.0617 0.0 0
M  V30 31 C 3.9131 15.0617 0.0 0
M  V30 32 C 10.4351 -0.753 0.0 0
M  V30 33 N 14.3482 1.5061 0.0 0
M  V30 34 C 13.0438 3.7654 0.0 0
M  V30 35 C 11.7395 6.0247 0.0 0
M  V30 36 C 11.7395 13.5556 0.0 0
M  V30 37 C 5.2175 15.8148 0.0 0
M  V30 38 O 9.2121 -0.1697 0.0 0
M  V30 39 C 10.4351 -2.2592 0.0 0
M  V30 40 N 14.3482 0.0 0.0 0
M  V30 41 C 14.3482 4.5185 0.0 0
M  V30 42 C 13.0438 6.7778 0.0 0
M  V30 43 C 11.7395 15.0617 0.0 0
M  V30 44 C 13.0438 12.8025 0.0 0
M  V30 45 C 7.8263 -0.753 0.0 0
M  V30 46 O 11.7395 -3.0123 0.0 0
M  V30 47 C 9.1307 -3.0123 0.0 0
M  V30 48 C 15.6526 -0.753 0.0 0
M  V30 49 C 14.3482 6.0247 0.0 0
M  V30 50 N 10.4351 15.8148 0.0 0 CHG=1
M  V30 51 C 13.0438 15.8148 0.0 0
M  V30 52 C 14.3482 13.5556 0.0 0
M  V30 53 C 6.5219 0.0 0.0 0
M  V30 54 C 7.8263 -2.2592 0.0 0
M  V30 55 O 9.1307 -4.5185 0.0 0
M  V30 56 C 16.957 0.0 0.0 0
M  V30 57 C 15.6526 -2.2592 0.0 0
M  V30 58 O 9.1307 15.0617 0.0 0
M  V30 59 O 10.4351 17.321 0.0 0 CHG=-1
M  V30 60 C 14.3482 15.0617 0.0 0
M  V30 61 O 6.5219 1.5061 0.0 0
M  V30 62 O 5.2175 -0.753 0.0 0
M  V30 63 O 6.5219 -3.0123 0.0 0
M  V30 64 N 16.957 1.5061 0.0 0 CHG=1
M  V30 65 C 18.2614 -0.753 0.0 0
M  V30 66 C 16.957 -3.0123 0.0 0
M  V30 67 Cl 15.6526 15.8148 0.0 0
M  V30 68 O 15.6526 2.2592 0.0 0
M  V30 69 O 18.2614 2.2592 0.0 0 CHG=-1
M  V30 70 C 18.2614 -2.2592 0.0 0
M  V30 71 Cl 19.5658 -3.0123 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29 CFG=2
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 2 28 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 33 40 CFG=2
M  V30 40 2 34 41
M  V30 41 1 35 42
M  V30 42 2 36 43
M  V30 43 1 36 44
M  V30 44 1 38 45
M  V30 45 1 39 46
M  V30 46 1 39 47
M  V30 47 1 40 48
M  V30 48 1 41 49
M  V30 49 1 43 50
M  V30 50 1 43 51
M  V30 51 2 44 52
M  V30 52 1 45 53
M  V30 53 1 45 54
M  V30 54 1 47 55
M  V30 55 2 48 56
M  V30 56 1 48 57
M  V30 57 2 50 58
M  V30 58 1 50 59
M  V30 59 2 51 60
M  V30 60 2 53 61
M  V30 61 1 53 62
M  V30 62 1 54 63
M  V30 63 1 56 64
M  V30 64 1 56 65
M  V30 65 2 57 66
M  V30 66 1 60 67
M  V30 67 2 64 68
M  V30 68 1 64 69
M  V30 69 2 65 70
M  V30 70 1 70 71
M  V30 71 1 7 9
M  V30 72 1 20 24
M  V30 73 1 28 34
M  V30 74 2 31 37
M  V30 75 2 42 49
M  V30 76 1 47 54
M  V30 77 1 52 60
M  V30 78 1 66 70
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnKdPxpDBDah\A\hwyQxbSJUimNWGks{BQ@QBFHXqDZUw_iH}dTTRRTvbbbttRbRRTRVbRTrbVbTrfbtVbMb[@Qdz[HSpeJCNjv[]AhpPQM@t@PPHTDT`ETPU@puALP@P@DFrYP !B_`Mm^VIy[Wi~@wxC_cqb^VIyXgim^fIz_cqm^Wx|Xgeb^fuz[Wi~@vIz_cqm^Vuy[Web^VIy[Wim^fuz_`ON_VIzXgi~OFuyhoem^XHiXgeb^VuzXgi~@vuz_hON_VIz[We~OGx|Xgem^Vwy`bdMEVuz_`Mb^jhr_g}~@sHjsgwN_Wx|`bfQo@tUsgt

>  <Molecule Name>
BTM00998

>  <Molecule Name 2>
BTM00998

>  <InChI>
InChI=1S/C46H31Cl3N8O14/c47-22-9-12-31(33(17-22)56(66)67)52-54-35-25-7-3-1-5-20(25)15-27(37(35)58)43(62)51-30-14-11-24(19-29(30)49)50-44(63)28-16-21-6-2-4-8-26(21)36(55-53-32-13-10-23(48)18-34(32)57(68)69)41(28)70-46-40(61)38(59)39(60)42(71-46)45(64)65/h1-19,38-40,42,46,58-61H,(H,50,63)(H,51,62)(H,64,65)/b54-52+,55-53+

>  <InChiKey>
WVMHHMGFISHYJL-UTTFBYFCSA-N

>  <SMILES>
C1(=C(C=C(C=C1)NC(=O)C=2C=C3C=CC=CC3=C(C2OC4OC(C(O)C(O)C4O)C(O)=O)N=NC5=C(C=C(C=C5)Cl)[N+](=O)[O-])Cl)NC(=O)C=6C=C7C=CC=CC7=C(C6O)N=NC8=C(C=C(C=C8)Cl)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H31Cl3N8O14

>  <Major_Isotope_Mass>
1024.102531

>  <ALogP>
11.0194

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00998

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDISPOJSCQQBFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1)NC(=O)C=2C=C3C=CC=CC3=C(C2O)N=NC4=C(C=C(C=C4)Cl)[N+](=O)[O-])Cl)NC(=O)C=5C=C6C=CC=CC6=C(C5O)N=NC7=C(C=C(C=C7)Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C40H23Cl3N8O8/c41-22-9-12-31(33(17-22)50(56)57)46-48-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)44-24-11-14-30(29(43)19-24)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-32-13-10-23(42)18-34(32)51(58)59/h1-19,52-53H,(H,44,54)(H,45,55)

>  <Precursor_InChIKey>
IDISPOJSCQQBFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
848.0704

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -2.0 0.0 0
M  V30 2 C 17.3205 -1.5 0.0 0
M  V30 3 O 16.4544 -2.0 0.0 0
M  V30 4 C 17.3205 -0.5 0.0 0
M  V30 5 O 16.4544 0.0 0.0 0
M  V30 6 C 18.1865 0.0 0.0 0
M  V30 7 C 16.4544 0.9999 0.0 0
M  V30 8 O 19.0525 -0.5 0.0 0
M  V30 9 C 18.1865 0.9999 0.0 0
M  V30 10 O 15.5884 1.4999 0.0 0
M  V30 11 C 17.3205 1.4999 0.0 0
M  V30 12 O 19.0525 1.4999 0.0 0
M  V30 13 C 14.7224 0.9999 0.0 0
M  V30 14 O 17.3205 2.4999 0.0 0
M  V30 15 C 13.8564 1.4999 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 C 12.9903 0.9999 0.0 0
M  V30 18 C 13.8564 2.5 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.8564 2.5 0.0 0
M  V30 23 C 13.8564 3.5 0.0 0
M  V30 24 C 14.8564 2.5 0.0 0
M  V30 25 C 16.0884 0.366 0.0 0
M  V30 26 C 16.4544 -1.0 0.0 0
M  V30 27 C 15.0884 -1.366 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 O 10.3923 -1.5 0.0 0
M  V30 32 N 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 N 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 O 2.598 1.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 45 C -0.866 0.0 0.0 0
M  V30 46 C 0.0 -1.4999 0.0 0
M  V30 47 C -1.732 -0.4999 0.0 0
M  V30 48 C -0.866 -1.9999 0.0 0
M  V30 49 C -1.732 -1.4999 0.0 0
M  V30 50 C -2.598 0.0 0.0 0
M  V30 51 C -0.866 -2.9999 0.0 0
M  V30 52 O -2.598 -1.9999 0.0 0
M  V30 53 C -3.098 -0.866 0.0 0
M  V30 54 C -3.4641 0.5 0.0 0
M  V30 55 C -2.098 0.866 0.0 0
M  V30 56 C 0.1339 -2.9999 0.0 0
M  V30 57 C -0.866 -3.9999 0.0 0
M  V30 58 C -1.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 2 47 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 50 53
M  V30 53 1 50 54
M  V30 54 1 50 55
M  V30 55 1 51 56
M  V30 56 1 51 57
M  V30 57 1 51 58
M  V30 58 1 9 11
M  V30 59 1 19 21
M  V30 60 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eestE@@OfPDBNIMKGa\raHrDRDcDSHrDaDbLbDEDcDQDQDRLQHQDaDRHRHDTRJ}CZjjj`HbjjijjjZ`@jjj`@@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|b@KWoWx@u?q~O}_|bOq~@M^}PA[JKxa}\{bt^M_|u{wW?Gx@u{wW?M^}u?sWo]_|u{wW?M^}_c?W?M^}u?sWoWx@u?sW?Gx@u{u~@M_|u?qt~?M{u?qJDDBi

>  <Molecule Name>
BTM00999

>  <Molecule Name 2>
BTM00999

>  <InChI>
InChI=1S/C46H72N2O10/c1-43(2,3)29-23-27(24-30(35(29)51)44(4,5)6)17-19-33(49)47-21-15-13-14-16-22-48-34(50)20-18-28-25-31(45(7,8)9)39(32(26-28)46(10,11)12)57-42-38(54)36(52)37(53)40(58-42)41(55)56/h23-26,36-38,40,42,51-54H,13-22H2,1-12H3,(H,47,49)(H,48,50)(H,55,56)

>  <InChiKey>
UTRWMJCEYGQNNO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=CC1C(C)(C)C)CCC(NCCCCCCNC(CCC=2C=C(C(=C(C(C)(C)C)C2)O)C(C)(C)C)=O)=O)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H72N2O10

>  <Major_Isotope_Mass>
812.518697

>  <ALogP>
4.409

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM00999

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKOBUGCCXMIKDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=CC1C(C)(C)C)CCC(NCCCCCCNC(CCC=2C=C(C(=C(C(C)(C)C)C2)O)C(C)(C)C)=O)=O)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)

>  <Precursor_InChIKey>
OKOBUGCCXMIKDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
636.4866

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.9999 0.0 0
M  V30 2 O 15.8074 -0.0682 0.0 0
M  V30 3 O 16.9544 1.866 0.0 0
M  V30 4 O 15.5884 1.4999 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.9999 0.0 0
M  V30 7 C 13.8564 1.4999 0.0 0
M  V30 8 C 14.7224 0.0 0.0 0
M  V30 9 C 12.9903 0.9999 0.0 0
M  V30 10 C 13.8564 2.5 0.0 0
M  V30 11 C 13.8564 -0.5 0.0 0
M  V30 12 C 15.5848 -0.507 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 C 12.8564 2.5 0.0 0
M  V30 15 C 13.8564 3.5 0.0 0
M  V30 16 C 14.8564 2.4999 0.0 0
M  V30 17 C 16.2957 0.2404 0.0 0
M  V30 18 C 16.4544 -0.9999 0.0 0
M  V30 19 C 15.0884 -1.366 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 O 10.3923 -1.5 0.0 0
M  V30 24 N 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 N 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 37 C -0.866 0.0 0.0 0
M  V30 38 C 0.0 -1.4999 0.0 0
M  V30 39 C -1.732 -0.4999 0.0 0
M  V30 40 C -0.866 -1.9999 0.0 0
M  V30 41 C -1.732 -1.4999 0.0 0
M  V30 42 C -2.598 0.0 0.0 0
M  V30 43 C -0.866 -2.9999 0.0 0
M  V30 44 O -2.598 -1.9999 0.0 0
M  V30 45 C -3.098 -0.866 0.0 0
M  V30 46 C -3.4641 0.5 0.0 0
M  V30 47 C -2.098 0.866 0.0 0
M  V30 48 C 0.1339 -2.9999 0.0 0
M  V30 49 C -0.866 -3.9999 0.0 0
M  V30 50 C -1.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 2 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 42 46
M  V30 46 1 42 47
M  V30 47 1 43 48
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 11 13
M  V30 51 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed|tNH@NghDLBF`]P@`hbHKHRDaDbLbDEDcDQDQDRLQHQDaDRHRHTLyEVhBHjjjZjjfh@Jjj`@@@ !B|wbt^Hb}uwvH?Gx@bKvH@m_|b@I~Oxa}u{vt^OMxu{u@ElhobOrHoXc|_`BHoXc|bKvH?Hb}bOrHoXc|bKu~Oxc|bKvH?Gx@bKvH?H`BbKu~@Ha}bOrH@e|ieQBH@kQ{|wl

>  <Molecule Name>
BTM01000

>  <Molecule Name 2>
BTM01000

>  <InChI>
InChI=1S/C40H64N2O7S/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(49-50(46,47)48)32(26-28)40(10,11)12/h23-26,45H,13-22H2,1-12H3,(H,41,43)(H,42,44)(H,46,47,48)

>  <InChiKey>
SHTSFEXQGRJVJS-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=CC1C(C)(C)C)CCC(NCCCCCCNC(CCC=2C=C(C(=C(C(C)(C)C)C2)O)C(C)(C)C)=O)=O)C(C)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H64N2O7S

>  <Major_Isotope_Mass>
716.443423

>  <ALogP>
5.8184

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01000

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKOBUGCCXMIKDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=CC1C(C)(C)C)CCC(NCCCCCCNC(CCC=2C=C(C(=C(C(C)(C)C)C2)O)C(C)(C)C)=O)=O)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)

>  <Precursor_InChIKey>
OKOBUGCCXMIKDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
636.4866

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -3.0 0.0 0
M  V30 3 O -1.8729 -3.7055 0.0 0
M  V30 4 C -0.866 -2.0 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -1.9999 0.0 0
M  V30 9 C 0.0 -0.4999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 N -3.5211 1.5877 0.0 0
M  V30 22 N -5.1391 1.5877 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -2.598 -2.9999 0.0 0
M  V30 25 C -2.165 -1.1339 0.0 0
M  V30 26 C -1.6315 -2.058 0.0 0
M  V30 27 C -3.8301 2.5388 0.0 0
M  V30 28 C -4.8301 2.5388 0.0 0
M  V30 29 C -6.0621 -1.9999 0.0 0
M  V30 30 C -1.8504 -3.331 0.0 0
M  V30 31 C -3.4641 -3.4999 0.0 0
M  V30 32 C -3.3301 3.4048 0.0 0
M  V30 33 C -5.3301 3.4048 0.0 0
M  V30 34 C -6.0621 -2.9999 0.0 0
M  V30 35 C -6.5621 -1.1339 0.0 0
M  V30 36 C -7.0621 -2.0 0.0 0
M  V30 37 C -1.732 -4.4999 0.0 0
M  V30 38 C -3.4641 -4.4999 0.0 0
M  V30 39 C -3.8301 4.2708 0.0 0
M  V30 40 C -4.8301 4.2708 0.0 0
M  V30 41 C -6.9282 -3.4999 0.0 0
M  V30 42 C -5.1961 -3.4999 0.0 0
M  V30 43 C -2.598 -4.9999 0.0 0
M  V30 44 C -6.9282 -4.4999 0.0 0
M  V30 45 C -5.1961 -4.4999 0.0 0
M  V30 46 C -6.0621 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 2 31 38
M  V30 38 2 32 39
M  V30 39 2 33 40
M  V30 40 2 34 41
M  V30 41 1 34 42
M  V30 42 2 37 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 2 44 46
M  V30 46 1 9 11
M  V30 47 1 19 23
M  V30 48 1 27 28
M  V30 49 1 38 43
M  V30 50 1 39 40
M  V30 51 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg\|N@@@bj`DBNIMKLbfbTTrVfbbbtbRTJTbRRajpbbSRvuJkOImkUUUTDEQTlEU@h@DQ@@@ !B_wxeWJUCFdLs_jWCIUreP~iCLwxsoht[_cLs_niCl}rePzUCCGySbYxLzdLlIniCtXsewNNFiTOBCXzLtxzYKItrzdN]CRpfKBZYKMNNchpSfXzLgSJ]LaNY

>  <Molecule Name>
BTM01001

>  <Molecule Name 2>
BTM01001

>  <InChI>
InChI=1S/C36H37N3O7/c1-35(2,21-13-7-5-8-14-21)23-19-24(36(3,4)22-15-9-6-10-16-22)31(27(20-23)39-37-25-17-11-12-18-26(25)38-39)45-34-30(42)28(40)29(41)32(46-34)33(43)44/h5-20,28-30,32,34,40-42H,1-4H3,(H,43,44)

>  <InChiKey>
YSCRSNXHZSYFCD-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(C)(C)C3=CC=CC=C3)C(C)(C)C4=CC=CC=C4)N5N=C6C(=N5)C=CC=C6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H37N3O7

>  <Major_Isotope_Mass>
623.263151

>  <ALogP>
6.0952

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01001

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLFNXLXEGXRUOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C2=CC=CC=C2)C(C)(C)C3=CC=CC=C3)N4N=C5C(=N4)C=CC=C5

>  <Precursor_InChI>
InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3

>  <Precursor_InChIKey>
OLFNXLXEGXRUOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
447.231

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.2996 1.5007 0.0 0
M  V30 2 O -0.1703 1.4584 0.0 0
M  V30 3 O 2.8003 1.5007 0.0 0
M  V30 4 O 1.2996 0.0 0.0 0
M  V30 5 O 1.2996 3.0014 0.0 0
M  V30 6 C 0.0 -0.7503 0.0 0
M  V30 7 C -1.2996 0.0 0.0 0
M  V30 8 C 0.0 -2.251 0.0 0
M  V30 9 N -1.2996 1.5007 0.0 0
M  V30 10 C -2.5993 -0.7503 0.0 0
M  V30 11 C -1.2996 -3.0014 0.0 0
M  V30 12 C 1.2996 -3.0014 0.0 0
M  V30 13 N -0.0855 2.3828 0.0 0
M  V30 14 N -2.5137 2.3828 0.0 0
M  V30 15 C -2.5993 -2.251 0.0 0
M  V30 16 C 1.2996 -4.5021 0.0 0
M  V30 17 C 2.0499 -1.7017 0.0 0
M  V30 18 C 2.8003 -3.0014 0.0 0
M  V30 19 C -0.5493 3.81 0.0 0
M  V30 20 C -2.05 3.81 0.0 0
M  V30 21 C -3.8989 -3.0014 0.0 0
M  V30 22 C 2.5993 -5.2525 0.0 0
M  V30 23 C 0.0 -5.2525 0.0 0
M  V30 24 C 0.201 5.1097 0.0 0
M  V30 25 C -2.8003 5.1097 0.0 0
M  V30 26 C -3.8989 -4.5021 0.0 0
M  V30 27 C -4.6493 -1.7017 0.0 0
M  V30 28 C -5.3996 -3.0014 0.0 0
M  V30 29 C 2.5993 -6.7532 0.0 0
M  V30 30 C 0.0 -6.7532 0.0 0
M  V30 31 C -0.5493 6.4094 0.0 0
M  V30 32 C -2.05 6.4094 0.0 0
M  V30 33 C -5.1986 -5.2525 0.0 0
M  V30 34 C -2.5993 -5.2525 0.0 0
M  V30 35 C 1.2996 -7.5036 0.0 0
M  V30 36 C -5.1986 -6.7532 0.0 0
M  V30 37 C -2.5993 -6.7532 0.0 0
M  V30 38 C -3.8989 -7.5036 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 2 24 31
M  V30 31 2 25 32
M  V30 32 2 26 33
M  V30 33 1 26 34
M  V30 34 2 29 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 2 36 38
M  V30 38 1 11 15
M  V30 39 1 19 20
M  V30 40 1 30 35
M  V30 41 1 31 32
M  V30 42 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efU\BH@ACKHDLB@@cIIChhhhmHdeBeHddhZlhxee\b}|SRmPPUERpUTB`@DP@@@ !B^?M{m@JH?M]}b@JHOwx@_gvH_Xa}urrXKL\?_gos?M]{mFBeXNi}bAY_KtjH@ha}DLh?_be@^?M{|xa}b@Ix|qY@KthPraCJEd@

>  <Molecule Name>
BTM01002

>  <Molecule Name 2>
BTM01002

>  <InChI>
InChI=1S/C30H29N3O4S/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(37-38(34,35)36)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20H,1-4H3,(H,34,35,36)

>  <InChiKey>
DOELNFGNQASKGB-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(C)(C)C2=CC=CC=C2)C(C)(C)C3=CC=CC=C3)N4N=C5C(=N4)C=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O4S

>  <Major_Isotope_Mass>
527.187877

>  <ALogP>
7.5046

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01002

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLFNXLXEGXRUOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C2=CC=CC=C2)C(C)(C)C3=CC=CC=C3)N4N=C5C(=N4)C=CC=C5

>  <Precursor_InChI>
InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3

>  <Precursor_InChIKey>
OLFNXLXEGXRUOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
447.231

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.817 -0.7521 0.0 0
M  V30 2 C 6.5142 0.0 0.0 0
M  V30 3 O 6.6528 1.3773 0.0 0
M  V30 4 C 5.2113 -0.7521 0.0 0
M  V30 5 C 7.817 2.2565 0.0 0
M  V30 6 C 5.2113 0.7521 0.0 0
M  V30 7 C 5.2113 -2.2565 0.0 0
M  V30 8 C 3.9085 0.0 0.0 0
M  V30 9 C 7.817 3.7609 0.0 0
M  V30 10 C 9.1198 1.5043 0.0 0
M  V30 11 O 6.2369 1.7585 0.0 0
M  V30 12 O 3.9085 1.5043 0.0 0
M  V30 13 C 6.5142 -3.0087 0.0 0
M  V30 14 C 2.6056 -0.7521 0.0 0
M  V30 15 C 9.1198 4.5131 0.0 0
M  V30 16 C 10.4227 2.2565 0.0 0
M  V30 17 C 3.9085 3.0087 0.0 0
M  V30 18 C 7.817 -2.2565 0.0 0
M  V30 19 C 6.5142 -4.5131 0.0 0
M  V30 20 C 2.6056 -2.2565 0.0 0
M  V30 21 N 10.4227 3.7609 0.0 0
M  V30 22 C 8.3676 5.8159 0.0 0
M  V30 23 C 9.872 5.8159 0.0 0
M  V30 24 C 11.927 2.2566 0.0 0
M  V30 25 C 11.1749 0.9537 0.0 0
M  V30 26 C 2.6056 3.7609 0.0 0
M  V30 27 C 5.2113 3.7609 0.0 0
M  V30 28 C 9.1198 -3.0087 0.0 0
M  V30 29 C 7.817 -5.2653 0.0 0
M  V30 30 C 3.9085 -3.0087 0.0 0
M  V30 31 C 11.7255 4.5131 0.0 0
M  V30 32 C 2.6056 5.2653 0.0 0
M  V30 33 C 5.2113 5.2653 0.0 0
M  V30 34 C 9.1198 -4.5131 0.0 0
M  V30 35 C 10.4227 -2.2565 0.0 0
M  V30 36 C 7.817 -6.7697 0.0 0
M  V30 37 N 3.9085 6.0175 0.0 0
M  V30 38 C 1.1013 5.2653 0.0 0
M  V30 39 C 1.8535 6.5681 0.0 0
M  V30 40 C 5.9635 6.5681 0.0 0
M  V30 41 C 6.7157 5.2653 0.0 0
M  V30 42 O 10.4227 -5.2653 0.0 0
M  V30 43 C 11.1749 -3.5594 0.0 0
M  V30 44 C 11.7255 -1.5043 0.0 0
M  V30 45 C 9.6705 -0.9537 0.0 0
M  V30 46 C 6.3126 -6.7697 0.0 0
M  V30 47 C 7.817 -8.2741 0.0 0
M  V30 48 C 9.271 -6.6824 0.0 0
M  V30 49 C 3.9085 7.5219 0.0 0
M  V30 50 C 10.4227 -6.7697 0.0 0
M  V30 51 O 9.1198 -7.5219 0.0 0
M  V30 52 C 11.7255 -7.5219 0.0 0
M  V30 53 C 9.1198 -9.0263 0.0 0
M  V30 54 O 13.0284 -6.7697 0.0 0
M  V30 55 C 11.7255 -9.0263 0.0 0
M  V30 56 C 7.817 -9.7785 0.0 0
M  V30 57 C 10.4227 -9.7785 0.0 0
M  V30 58 O 13.0284 -9.7785 0.0 0
M  V30 59 O 6.5142 -9.0263 0.0 0
M  V30 60 O 7.817 -11.2829 0.0 0
M  V30 61 O 10.4227 -11.2829 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 1 16 25
M  V30 25 1 17 26
M  V30 26 1 17 27
M  V30 27 1 18 28
M  V30 28 2 19 29
M  V30 29 1 20 30
M  V30 30 1 21 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 1 33 40
M  V30 40 1 33 41
M  V30 41 1 34 42
M  V30 42 1 35 43
M  V30 43 1 35 44
M  V30 44 1 35 45
M  V30 45 1 36 46
M  V30 46 1 36 47
M  V30 47 1 36 48
M  V30 48 1 37 49
M  V30 49 1 42 50
M  V30 50 1 50 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 53 57
M  V30 57 1 55 58
M  V30 58 2 56 59
M  V30 59 1 56 60
M  V30 60 1 57 61
M  V30 61 1 16 21
M  V30 62 1 29 34
M  V30 63 1 33 37
M  V30 64 1 55 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkpEAh@@BaH@`TZIRZmNW[cqPdHdPdIBHbXdHdPdIBHbLbPaQBPbQBQBMLHdIFIB^BarDBIMasUUSUTEUUAUEUUUUUUUSTT@@@ !BgJV\zgys_gSFdppNpzV\zlOjCCEKQussCcM~]Gyt_qZYdppNWXwCzl[LCCDsLYgLcUvYsMI]tetNLwytLpxsC`pNfYLLCigLLsE~\|[Lp~kRW]I]cUwCzl[L_gLLLSLNC@{FSCI]C@zYdwPNqlprW]I]cTHLC`pN

>  <Molecule Name>
BTM01003

>  <Molecule Name 2>
BTM01003

>  <InChI>
InChI=1S/C48H80N2O11/c1-18-19-20-48(40(56)58-29-24-44(8,9)49(16)45(10,11)25-29,41(57)59-30-26-46(12,13)50(17)47(14,15)27-30)23-28-21-31(42(2,3)4)36(32(22-28)43(5,6)7)60-39-35(53)33(51)34(52)37(61-39)38(54)55/h21-22,29-30,33-35,37,39,51-53H,18-20,23-27H2,1-17H3,(H,54,55)

>  <InChiKey>
RPRCYLYWXHUICX-UHFFFAOYSA-N

>  <SMILES>
C1(CC(N(C(C1)(C)C)C)(C)C)OC(=O)C(CCCC)(CC2=CC(C(C)(C)C)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C(C)(C)C)=C2)C(=O)OC4CC(N(C)C(C)(C)C4)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H80N2O11

>  <Major_Isotope_Mass>
860.576211

>  <ALogP>
5.5037

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01003

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FLPKSBDJMLUTEX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(N(C(C1)(C)C)C)(C)C)OC(=O)C(CCCC)(CC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)C(=O)OC3CC(N(C)C(C)(C)C3)(C)C

>  <Precursor_InChI>
InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3

>  <Precursor_InChIKey>
FLPKSBDJMLUTEX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
684.5441

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.7202 -4.5111 0.0 0
M  V30 2 O 10.6321 -3.377 0.0 0
M  V30 3 O 12.4721 -5.8133 0.0 0
M  V30 4 O 10.418 -5.2629 0.0 0
M  V30 5 O 13.0225 -3.7592 0.0 0
M  V30 6 C 9.1157 -4.5111 0.0 0
M  V30 7 C 7.8135 -5.2629 0.0 0
M  V30 8 C 9.1157 -3.0074 0.0 0
M  V30 9 C 6.5112 -4.5111 0.0 0
M  V30 10 C 7.8135 -6.7667 0.0 0
M  V30 11 C 7.8135 -2.2555 0.0 0
M  V30 12 C 10.418 -2.2555 0.0 0
M  V30 13 C 6.5112 -3.0074 0.0 0
M  V30 14 C 6.3098 -6.7667 0.0 0
M  V30 15 C 7.8135 -8.2704 0.0 0
M  V30 16 C 9.3172 -6.7667 0.0 0
M  V30 17 C 11.3463 -3.3885 0.0 0
M  V30 18 C 11.7202 -1.5037 0.0 0
M  V30 19 C 9.6661 -0.9533 0.0 0
M  V30 20 C 5.209 -2.2555 0.0 0
M  V30 21 C 5.209 -0.7518 0.0 0
M  V30 22 C 6.5112 0.0 0.0 0
M  V30 23 C 5.209 0.7518 0.0 0
M  V30 24 C 3.9067 0.0 0.0 0
M  V30 25 O 7.8135 -0.7518 0.0 0
M  V30 26 O 6.6498 1.3767 0.0 0
M  V30 27 O 6.2341 1.7577 0.0 0
M  V30 28 O 3.9067 1.5037 0.0 0
M  V30 29 C 2.6045 -0.7518 0.0 0
M  V30 30 C 7.8135 2.2555 0.0 0
M  V30 31 C 3.9067 3.0074 0.0 0
M  V30 32 C 1.3022 0.0 0.0 0
M  V30 33 C 7.8135 3.7592 0.0 0
M  V30 34 C 9.1157 1.5037 0.0 0
M  V30 35 C 2.6045 3.7592 0.0 0
M  V30 36 C 5.209 3.7592 0.0 0
M  V30 37 C 0.0 -0.7518 0.0 0
M  V30 38 C 9.1157 4.5111 0.0 0
M  V30 39 C 10.418 2.2555 0.0 0
M  V30 40 C 2.6045 5.2629 0.0 0
M  V30 41 C 5.209 5.2629 0.0 0
M  V30 42 N 10.418 3.7592 0.0 0
M  V30 43 C 8.3639 5.8133 0.0 0
M  V30 44 C 9.8676 5.8133 0.0 0
M  V30 45 C 11.9217 2.2555 0.0 0
M  V30 46 C 11.1698 0.9533 0.0 0
M  V30 47 N 3.9067 6.0148 0.0 0
M  V30 48 C 1.1008 5.2629 0.0 0
M  V30 49 C 1.8526 6.5652 0.0 0
M  V30 50 C 5.9608 6.5652 0.0 0
M  V30 51 C 6.7126 5.2629 0.0 0
M  V30 52 C 11.7202 4.5111 0.0 0
M  V30 53 C 3.9067 7.5185 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 38 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 1 39 46
M  V30 46 1 40 47
M  V30 47 1 40 48
M  V30 48 1 40 49
M  V30 49 1 41 50
M  V30 50 1 41 51
M  V30 51 1 42 52
M  V30 52 1 47 53
M  V30 53 1 11 13
M  V30 54 1 39 42
M  V30 55 1 41 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej~tAH@IWXDLBAiem`@`hbHKHRDaDbLbDEHaHRDsDRDaDQDrHRDbDaFTLYeE]VhBHjjjifjjjjjjjjb`@@ !BBpy~uEdsM@xKLUdssWpKLYJ}BsEFCLu|M@yFLvOeM@xKCg{TUxeYLvNjMCE~bvOe_mRR_@i?CEecjn__C`m~uFOeQcLKC`qYXzicjlv}s[ucy\u|dgqYLplNBpyYLvsesWqcyVNjs[t

>  <Molecule Name>
BTM01004

>  <Molecule Name 2>
BTM01004

>  <InChI>
InChI=1S/C42H72N2O8S/c1-18-19-20-42(34(45)50-29-24-38(8,9)43(16)39(10,11)25-29,35(46)51-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(52-53(47,48)49)32(22-28)37(5,6)7/h21-22,29-30H,18-20,23-27H2,1-17H3,(H,47,48,49)

>  <InChiKey>
KVCPDQIJJMPWQS-UHFFFAOYSA-N

>  <SMILES>
C1(CC(N(C(C1)(C)C)C)(C)C)OC(=O)C(CCCC)(CC2=CC(C(C)(C)C)=C(OS(O)(=O)=O)C(C(C)(C)C)=C2)C(=O)OC3CC(N(C)C(C)(C)C3)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H72N2O8S

>  <Major_Isotope_Mass>
764.500938

>  <ALogP>
6.9131

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01004

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FLPKSBDJMLUTEX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(N(C(C1)(C)C)C)(C)C)OC(=O)C(CCCC)(CC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)C(=O)OC3CC(N(C)C(C)(C)C3)(C)C

>  <Precursor_InChI>
InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3

>  <Precursor_InChIKey>
FLPKSBDJMLUTEX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
684.5441

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 75 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.2045 -2.2536 0.0 0
M  V30 2 C 3.9034 -3.0048 0.0 0
M  V30 3 C 2.6022 -2.2536 0.0 0
M  V30 4 C 3.9034 -4.5072 0.0 0
M  V30 5 N 2.6022 -0.7512 0.0 0
M  V30 6 C 1.3011 -3.0048 0.0 0
M  V30 7 C 2.6022 -5.2584 0.0 0
M  V30 8 C 1.3011 0.0 0.0 0
M  V30 9 C 1.3011 -4.5072 0.0 0
M  V30 10 N 2.6022 -6.7609 0.0 0
M  V30 11 O 1.0476 1.385 0.0 0
M  V30 12 C 0.0 -0.7512 0.0 0
M  V30 13 Cl 0.0 -5.2584 0.0 0
M  V30 14 C 1.3011 -7.5121 0.0 0
M  V30 15 C -1.3011 0.0 0.0 0
M  V30 16 C 0.0 -2.2536 0.0 0
M  V30 17 O 0.0 -6.7609 0.0 0
M  V30 18 C 1.3011 -9.0145 0.0 0
M  V30 19 O -1.3011 1.5024 0.0 0
M  V30 20 C -2.6022 -0.7512 0.0 0
M  V30 21 C -1.3011 -3.0048 0.0 0
M  V30 22 C 0.0 -9.7657 0.0 0
M  V30 23 C 2.6022 -9.7657 0.0 0
M  V30 24 C 0.0 2.2536 0.0 0
M  V30 25 N -3.9034 0.0 0.0 0
M  V30 26 C -2.6022 -2.2536 0.0 0
M  V30 27 C -1.3011 -4.5072 0.0 0
M  V30 28 O -1.3011 -9.0145 0.0 0
M  V30 29 C 0.0 -11.2682 0.0 0
M  V30 30 C 2.6022 -11.2682 0.0 0
M  V30 31 O 1.5152 1.6015 0.0 0
M  V30 32 C 0.0 3.756 0.0 0
M  V30 33 N -5.2045 -0.7512 0.0 0
M  V30 34 C -3.9034 -3.0048 0.0 0
M  V30 35 C -2.6022 -5.2584 0.0 0
M  V30 36 N -1.3011 -12.0194 0.0 0
M  V30 37 C 1.3011 -12.0194 0.0 0
M  V30 38 C 3.9034 -12.0194 0.0 0
M  V30 39 C 2.6022 2.2536 0.0 0
M  V30 40 O -1.3011 4.5072 0.0 0
M  V30 41 C 1.3011 4.5072 0.0 0
M  V30 42 C -6.5057 0.0 0.0 0
M  V30 43 C -3.9034 -4.5072 0.0 0
M  V30 44 N -2.6022 -11.2682 0.0 0
M  V30 45 C 1.3011 -13.5218 0.0 0
M  V30 46 C 3.9034 -13.5218 0.0 0
M  V30 47 C 3.9034 1.5024 0.0 0
M  V30 48 C 2.6022 3.756 0.0 0
M  V30 49 O 1.3011 6.0097 0.0 0
M  V30 50 C -7.8068 -0.7512 0.0 0
M  V30 51 C -6.5057 1.5024 0.0 0
M  V30 52 C -3.9034 -12.0194 0.0 0
M  V30 53 C 2.6022 -14.273 0.0 0
M  V30 54 O 3.9034 0.0 0.0 0
M  V30 55 O 5.2045 2.2536 0.0 0
M  V30 56 O 3.9034 4.5072 0.0 0
M  V30 57 Cl -7.8068 -2.2536 0.0 0
M  V30 58 C -9.1079 0.0 0.0 0
M  V30 59 C -7.8068 2.2536 0.0 0
M  V30 60 C -5.2045 -11.2682 0.0 0
M  V30 61 C -3.9034 -13.5218 0.0 0
M  V30 62 C -9.1079 1.5024 0.0 0
M  V30 63 Cl -7.8068 3.756 0.0 0
M  V30 64 Cl -5.2045 -9.7657 0.0 0
M  V30 65 C -6.5057 -12.0194 0.0 0
M  V30 66 C -5.2045 -14.273 0.0 0
M  V30 67 C -6.5057 -13.5218 0.0 0
M  V30 68 Cl -5.2045 -15.7754 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 2 25 33 CFG=2
M  V30 33 2 26 34
M  V30 34 1 27 35
M  V30 35 1 29 36
M  V30 36 1 29 37
M  V30 37 2 30 38
M  V30 38 1 31 39
M  V30 39 1 32 40
M  V30 40 1 32 41
M  V30 41 1 33 42
M  V30 42 1 34 43
M  V30 43 2 36 44 CFG=2
M  V30 44 2 37 45
M  V30 45 1 38 46
M  V30 46 1 39 47
M  V30 47 1 39 48
M  V30 48 1 41 49
M  V30 49 2 42 50
M  V30 50 1 42 51
M  V30 51 1 44 52
M  V30 52 1 45 53
M  V30 53 2 47 54
M  V30 54 1 47 55
M  V30 55 1 48 56
M  V30 56 1 50 57
M  V30 57 1 50 58
M  V30 58 2 51 59
M  V30 59 2 52 60
M  V30 60 1 52 61
M  V30 61 2 58 62
M  V30 62 1 59 63
M  V30 63 1 60 64
M  V30 64 1 60 65
M  V30 65 2 61 66
M  V30 66 2 65 67
M  V30 67 1 66 68
M  V30 68 1 7 9
M  V30 69 1 21 26
M  V30 70 1 30 37
M  V30 71 2 35 43
M  V30 72 1 41 48
M  V30 73 2 46 53
M  V30 74 1 59 62
M  V30 75 1 66 67
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gbNe`hX@BD`XBqZe@QIl^\`uYmv@QAbHGQCzHQFFHrJJIIJIZZJKQJIQJIKQIQKIJYSKQZISiQULAARY\IHePkuZKKktECAADu@t@TDEHPUPaTDMP@TA@D@@P_IU@ !B_e~Wo\b}epI~Wwy__dCHo\b}rHJW@gy_rHI~PI^}_dCHo\`BepJW@gy_r@I~PBd`e{vWoY^}rKwHoU_|J@KOri\BepI~W|`Br@I~PD`}?`@iHI^}rKwHo\b}UxHh`l`Bs|kx}Gy_r@Jsnwy@?dB{lrd`JRCHoY^}~OSx}L`B_e}~Wy^}e{t

>  <Molecule Name>
BTM01005

>  <Molecule Name 2>
BTM01005

>  <InChI>
InChI=1S/C46H30Cl6N6O10/c47-21-9-11-27(49)33(15-21)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)43(63)53-31-17-30(52)32(18-29(31)51)54-44(64)26-14-20-6-2-4-8-24(20)36(58-56-34-16-22(48)10-12-28(34)50)41(26)67-46-40(62)38(60)39(61)42(68-46)45(65)66/h1-18,38-40,42,46,59-62H,(H,53,63)(H,54,64)(H,65,66)/b57-55+,58-56+

>  <InChiKey>
GLNNJTPMZLHETP-NCCSDIRBSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)NC(=O)C=2C=C3C=CC=CC3=C(C2O)N=NC4=C(C=CC(=C4)Cl)Cl)Cl)NC(=O)C=5C=C6C=CC=CC6=C(C5OC7OC(C(O)C(O)C7O)C(O)=O)N=NC8=C(C=CC(=C8)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H30Cl6N6O10

>  <Major_Isotope_Mass>
1036.015457

>  <ALogP>
11.9946

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01005

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNOJIFCMRRONPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)NC(=O)C=2C=C3C=CC=CC3=C(C2O)N=NC4=C(C=CC(=C4)Cl)Cl)Cl)NC(=O)C=5C=C6C=CC=CC6=C(C5O)N=NC7=C(C=CC(=C7)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C40H22Cl6N6O4/c41-21-9-11-27(43)33(15-21)49-51-35-23-7-3-1-5-19(23)13-25(37(35)53)39(55)47-31-17-30(46)32(18-29(31)45)48-40(56)26-14-20-6-2-4-8-24(20)36(38(26)54)52-50-34-16-22(42)10-12-28(34)44/h1-18,53-54H,(H,47,55)(H,48,56)

>  <Precursor_InChIKey>
BNOJIFCMRRONPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
859.9833

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@H@@HIrVkIR[efu{VDjNVjjjh@b@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@E\}u?sW?Gz@u{t

>  <Molecule Name>
BTM01006

>  <Molecule Name 2>
BTM01006

>  <InChI>
InChI=1S/C12H14O8/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)

>  <InChiKey>
QBFLNEGRIWWRPZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(=CC=C1)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O8

>  <Major_Isotope_Mass>
286.068867

>  <ALogP>
-0.3796

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01006

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHMLBKRAJCXXBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

>  <Precursor_InChIKey>
GHMLBKRAJCXXBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.0367

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 N 5.1961 -0.75 0.0 0 VAL=4
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 7.7942 -2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 6.4952 -3.0 0.0 0
M  V30 11 C 3.8971 -3.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 9.0932 -3.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4952 -4.5 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 17 C 3.8971 -4.5 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 10.3923 -2.25 0.0 0
M  V30 20 C 7.7942 -5.25 0.0 0
M  V30 21 C 5.1961 -5.25 0.0 0
M  V30 22 O 2.598 -5.25 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 O 9.0932 -4.5 0.0 0
M  V30 25 O 7.7942 -6.75 0.0 0
M  V30 26 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 14 19
M  V30 27 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`J@LPQKu^cf@HrRPqQQIIQKSKQVRDjuPUAUETtP@@ !BeR}_Egx@bKwW@h`B_c~H?Gx@u{vHoXb}bKwW?Gx?u?rH@hc|_`CWo]^}bKvH@m\BupH

>  <Molecule Name>
BTM01007

>  <Molecule Name 2>
BTM01007

>  <InChI>
InChI=1S/C16H24NO8S/c1-2-3-9-17(26(23,24)10-7-5-4-6-8-10)15-13(20)11(18)12(19)14(25-15)16(21)22/h4-8,11-15,17-20H,2-3,9H2,1H3,(H,21,22)

>  <InChiKey>
XWDOCXILBWSHQZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)S(=O)([NH](CCCC)C2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24NO8S

>  <Major_Isotope_Mass>
390.122263

>  <ALogP>
-1.7216

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01007

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPRJXAGUEGOFGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)S(=O)(NCCCC)=O

>  <Precursor_InChI>
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

>  <Precursor_InChIKey>
IPRJXAGUEGOFGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.0823

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8964 -9.0056 0.0 0
M  V30 2 C 29.8964 -7.5046 0.0 0
M  V30 3 O 28.5966 -6.7542 0.0 0
M  V30 4 C 31.1963 -6.7542 0.0 0
M  V30 5 O 31.1963 -5.2532 0.0 0
M  V30 6 C 32.4961 -7.5046 0.0 0
M  V30 7 C 32.4961 -4.5028 0.0 0
M  V30 8 O 32.4961 -9.0056 0.0 0
M  V30 9 C 33.796 -6.7542 0.0 0
M  V30 10 O 32.4961 -3.0018 0.0 0
M  V30 11 C 33.796 -5.2532 0.0 0
M  V30 12 O 35.0958 -7.5046 0.0 0
M  V30 13 C 31.1963 -2.2514 0.0 0
M  V30 14 O 35.0958 -4.5028 0.0 0
M  V30 15 C 31.1963 -0.7504 0.0 0
M  V30 16 C 29.8964 -3.0018 0.0 0
M  V30 17 C 29.8964 0.0 0.0 0
M  V30 18 C 32.4961 0.0 0.0 0
M  V30 19 C 28.5966 -2.2514 0.0 0
M  V30 20 C 29.8964 -4.5028 0.0 0
M  V30 21 C 28.5966 -0.7504 0.0 0
M  V30 22 C 31.7457 1.2998 0.0 0
M  V30 23 C 33.796 0.7504 0.0 0
M  V30 24 C 33.2466 -1.2998 0.0 0
M  V30 25 C 31.3471 -4.4157 0.0 0
M  V30 26 C 29.8964 -6.0037 0.0 0
M  V30 27 C 28.3955 -4.5028 0.0 0
M  V30 28 C 27.2967 0.0 0.0 0
M  V30 29 C 25.9969 -0.7504 0.0 0
M  V30 30 C 24.6971 0.0 0.0 0
M  V30 31 O 24.6971 1.5009 0.0 0
M  V30 32 O 23.3972 -0.7504 0.0 0
M  V30 33 C 22.0974 0.0 0.0 0
M  V30 34 C 20.7975 -0.7504 0.0 0
M  V30 35 C 19.4977 0.0 0.0 0
M  V30 36 C 18.1978 -0.7504 0.0 0
M  V30 37 C 16.898 0.0 0.0 0
M  V30 38 C 15.5981 -0.7504 0.0 0
M  V30 39 C 14.2983 0.0 0.0 0
M  V30 40 C 12.9984 -0.7504 0.0 0
M  V30 41 C 11.6986 0.0 0.0 0
M  V30 42 C 10.3987 -0.7504 0.0 0
M  V30 43 C 9.0989 0.0 0.0 0
M  V30 44 C 7.799 -0.7504 0.0 0
M  V30 45 C 6.4992 0.0 0.0 0
M  V30 46 C 5.1993 -0.7504 0.0 0
M  V30 47 C 3.8995 0.0 0.0 0
M  V30 48 C 2.5996 -0.7504 0.0 0
M  V30 49 C 1.2998 0.0 0.0 0
M  V30 50 C 0.0 -0.7504 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 9 11
M  V30 51 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed|pI@@@DBNIMKGobaHrDRDcDSHrDaDbLbDEDcDQDQDQDQDQDPQQHijjjj@bJjjfjjjjjj`@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|_m?WOWz@PIXjK}\}PIXjKu_|usuW?Gz@usuW?M\}U?sWOU_|usuW?M\}U?sWOU_|usuW?M\}U?sWOU_|ust

>  <Molecule Name>
BTM01008

>  <Molecule Name 2>
BTM01008

>  <InChI>
InChI=1S/C41H70O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-48-32(42)25-24-29-27-30(40(2,3)4)36(31(28-29)41(5,6)7)49-39-35(45)33(43)34(44)37(50-39)38(46)47/h27-28,33-35,37,39,43-45H,8-26H2,1-7H3,(H,46,47)

>  <InChiKey>
LOFVHTDPWXJHMR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)C(C)(C)C)OC2OC(C(O)C(O)C2O)C(O)=O)C(C)(C)C)CCC(OCCCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H70O9

>  <Major_Isotope_Mass>
706.501984

>  <ALogP>
-2.1336

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01008

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSDSCDGVMJFTEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(OCCCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3

>  <Precursor_InChIKey>
SSDSCDGVMJFTEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
530.4698

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 -2.9999 0.0 0
M  V30 2 O 20.6506 -3.2499 0.0 0
M  V30 3 O 22.6506 -2.9999 0.0 0
M  V30 4 O 21.6506 -1.9999 0.0 0
M  V30 5 O 21.6506 -3.9999 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 20.7846 -0.4999 0.0 0
M  V30 8 C 19.9185 -1.9999 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 C 19.9185 -2.9999 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 C 21.1506 0.866 0.0 0
M  V30 15 C 22.5166 0.5 0.0 0
M  V30 16 C 22.1506 -0.866 0.0 0
M  V30 17 C 20.8794 -2.8435 0.0 0
M  V30 18 C 19.9185 -3.9999 0.0 0
M  V30 19 C 18.9185 -3.0 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 16.4544 1.0 0.0 0
M  V30 24 O 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPFH@HDLBFn`@`hbHKHRDaDbLbDEDcDQDQDQDQDQDQPqZ`Hbjjijjjjjj`@@ !B|wbt^Hb}uwvH?Hb}_`BH?Gx?b@KW?Gx@bKvUKu|Vu{vt^OMxbOrHoXc|_`BHoXc|bKvH?Hb}bOrHoXc|bKvH?Hb}bOrHoXc|bKvH?Hb}bOrHoP

>  <Molecule Name>
BTM01009

>  <Molecule Name 2>
BTM01009

>  <InChI>
InChI=1S/C35H62O6S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-40-32(36)25-24-29-27-30(34(2,3)4)33(41-42(37,38)39)31(28-29)35(5,6)7/h27-28H,8-26H2,1-7H3,(H,37,38,39)

>  <InChiKey>
VFDNKPISUNHLKV-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)C(C)(C)C)OS(O)(=O)=O)C(C)(C)C)CCC(OCCCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H62O6S

>  <Major_Isotope_Mass>
610.426711

>  <ALogP>
-0.7242

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01009

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSDSCDGVMJFTEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(OCCCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3

>  <Precursor_InChIKey>
SSDSCDGVMJFTEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
530.4698

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4344 -5.4487 0.0 0
M  V30 2 C 2.9344 -4.5826 0.0 0
M  V30 3 N 3.3412 -3.6691 0.0 0
M  V30 4 N 1.9399 -4.4781 0.0 0
M  V30 5 C 2.598 -3.0 0.0 0
M  V30 6 C 1.732 -3.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 0.866 -2.9999 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 -2.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.8643 1.2211 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 O -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 N -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -0.866 -2.9999 0.0 0
M  V30 24 O 1.1153 1.0003 0.0 0
M  V30 25 C 0.0 2.5 0.0 0
M  V30 26 N -3.4641 -0.4999 0.0 0
M  V30 27 C -2.598 -1.9999 0.0 0
M  V30 28 C -1.732 -3.4999 0.0 0
M  V30 29 C 1.732 1.5 0.0 0
M  V30 30 O -0.866 3.0 0.0 0
M  V30 31 C 0.866 2.9999 0.0 0
M  V30 32 C -4.3301 0.0 0.0 0
M  V30 33 C -2.598 -2.9999 0.0 0
M  V30 34 C 2.598 1.0 0.0 0
M  V30 35 C 1.732 2.4999 0.0 0
M  V30 36 O 0.866 3.9999 0.0 0
M  V30 37 C -5.1961 -0.5 0.0 0
M  V30 38 C -4.3301 1.0 0.0 0
M  V30 39 O 2.598 0.0 0.0 0
M  V30 40 O 3.4641 1.4999 0.0 0
M  V30 41 O 2.598 2.9999 0.0 0
M  V30 42 O -5.1961 -1.4999 0.0 0
M  V30 43 C -6.0621 0.0 0.0 0
M  V30 44 C -5.1961 1.4999 0.0 0
M  V30 45 C -6.0621 -2.0 0.0 0
M  V30 46 C -6.0621 0.9999 0.0 0
M  V30 47 C -5.1961 2.5 0.0 0
M  V30 48 O -4.3301 3.0 0.0 0
M  V30 49 N -6.0621 2.9999 0.0 0
M  V30 50 C -6.0621 4.0 0.0 0
M  V30 51 C -6.9282 4.4999 0.0 0
M  V30 52 C -5.1961 4.4999 0.0 0
M  V30 53 C -6.9282 5.4999 0.0 0
M  V30 54 C -5.1961 5.5 0.0 0
M  V30 55 C -6.0621 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26 CFG=2
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 2 38 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 44 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 49 1 49 50
M  V30 50 2 50 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 2 52 54
M  V30 54 2 53 55
M  V30 55 2 5 6
M  V30 56 1 9 10
M  V30 57 1 19 22
M  V30 58 2 28 33
M  V30 59 1 31 35
M  V30 60 1 44 46
M  V30 61 1 54 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en{vM@@DLEBi`pC@nklV^QY_\bbRRRrfbbRbTRRTRtrfbtURLrbRHhDdRjvA^Qumk[Zh@i``hJPjbhFhHf`@@H@HAh !BhgJlB\GLZgp\QlrNInpf{LrNsHxf{GVbsHyr{R[l}RoLclrNf`Nb]R[lInpe`|q~{B[LclrNf`LZOAjChgTf{BTCsGyL_jsFtQLCFbq?f`LNKFHMHoVPZmDStYNcFZIu{BZNsJIu{B[lIjIu

>  <Molecule Name>
BTM01010

>  <Molecule Name 2>
BTM01010

>  <InChI>
InChI=1S/C38H32N6O11/c1-53-27-14-11-19(34(48)39-20-8-3-2-4-9-20)16-26(27)43-44-28-22-10-6-5-7-18(22)15-23(35(49)40-21-12-13-24-25(17-21)42-38(52)41-24)32(28)54-37-31(47)29(45)30(46)33(55-37)36(50)51/h2-17,29-31,33,37,45-47H,1H3,(H,39,48)(H,40,49)(H,50,51)(H2,41,42,52)/b44-43+

>  <InChiKey>
VPPUCXYLZLJBOQ-VGFSZAGXSA-N

>  <SMILES>
O=C(NC1=CC=C2NC(=O)NC2=C1)C3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(=C5C(C=CC=C5)=C3)N=NC6=C(OC)C=CC(C(=O)NC7=CC=CC=C7)=C6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H32N6O11

>  <Major_Isotope_Mass>
748.212906

>  <ALogP>
5.3827

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01010

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOGJDHWBDGLMNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NC1=CC=C2NC(=O)NC2=C1)C3=C(O)C(=C4C(C=CC=C4)=C3)N=NC5=C(OC)C=CC(C(=O)NC6=CC=CC=C6)=C5

>  <Precursor_InChI>
InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)

>  <Precursor_InChIKey>
LOGJDHWBDGLMNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
572.1808

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 O 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@h@@HIrVk^SUInV[WuUQJZjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01011

>  <Molecule Name 2>
BTM01011

>  <InChI>
InChI=1S/C12H22O10/c13-1-2-19-3-4-20-5-6-21-12-9(16)7(14)8(15)10(22-12)11(17)18/h7-10,12-16H,1-6H2,(H,17,18)

>  <InChiKey>
QOQWPMKHISJMKC-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O10

>  <Major_Isotope_Mass>
326.121297

>  <ALogP>
-2.8039

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01011

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

>  <Precursor_InChIKey>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0892

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglN`HSBy[@HrRPyIIIKUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01012

>  <Molecule Name 2>
BTM01012

>  <InChI>
InChI=1S/C6H14O7S/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h7H,1-6H2,(H,8,9,10)

>  <InChiKey>
TURPNXCLLLFJAP-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O7S

>  <Major_Isotope_Mass>
230.046024

>  <ALogP>
-1.208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01012

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

>  <Precursor_InChIKey>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0892

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju`H@@`PSdmVrdwKMkwkBTuUUUUUT@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_Wx?u{vH_P

>  <Molecule Name>
BTM01013

>  <Molecule Name 2>
BTM01013

>  <InChI>
InChI=1S/C12H23NO8/c1-5(14)3-13-4-6(2)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h5-10,12-17H,3-4H2,1-2H3,(H,18,19)

>  <InChiKey>
BGCSCZRTJFLHOQ-UHFFFAOYSA-N

>  <SMILES>
CC(CNCC(C)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H23NO8

>  <Major_Isotope_Mass>
309.142367

>  <ALogP>
-2.9607

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01013

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVTYICIALWPMFW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CNCC(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

>  <Precursor_InChIKey>
LVTYICIALWPMFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.1102

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`AaLKPBLddNbrTVjjj@@ !Bu@^KA?A|mwsp?_A|_g?p__A||Gu~_?A|

>  <Molecule Name>
BTM01014

>  <Molecule Name 2>
BTM01014

>  <InChI>
InChI=1S/C6H15NO5S/c1-5(8)3-7-4-6(2)12-13(9,10)11/h5-8H,3-4H2,1-2H3,(H,9,10,11)

>  <InChiKey>
HSIVKLUFEUOOKW-UHFFFAOYSA-N

>  <SMILES>
CC(CNCC(C)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H15NO5S

>  <Major_Isotope_Mass>
213.067094

>  <ALogP>
-1.3648

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01014

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVTYICIALWPMFW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CNCC(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3

>  <Precursor_InChIKey>
LVTYICIALWPMFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.1102

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 N 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 O 18.1865 0.9999 0.0 0
M  V30 16 C 17.3205 -0.5 0.0 0
M  V30 17 C 16.4544 0.0 0.0 0
M  V30 18 C 15.5884 -0.5 0.0 0
M  V30 19 C 14.7224 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.9282 -1.4999 0.0 0
M  V30 30 C 6.0621 -2.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 5.1961 -3.5 0.0 0
M  V30 33 C 5.1961 -4.5 0.0 0
M  V30 34 C 4.3301 -5.0 0.0 0
M  V30 35 C 4.3301 -6.0 0.0 0
M  V30 36 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRXN@@I@DBNMKGLbfbTTrVaRRRRRRRRRPbcUUUTuUUUMUUPDBr@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}b@JHoXc|bKvH@hb}b@JHoXc|bKvH@hb}_c~HoWx?bKu~Oxb}_c~HoP

>  <Molecule Name>
BTM01015

>  <Molecule Name 2>
BTM01015

>  <InChI>
InChI=1S/C28H51NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(30)29-27-25(33)23(31)24(32)26(36-27)28(34)35/h9-10,23-27,31-33H,2-8,11-21H2,1H3,(H,29,30)(H,34,35)/b10-9-

>  <InChiKey>
FBCZYJPEIMMZHG-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H51NO7

>  <Major_Isotope_Mass>
513.366553

>  <ALogP>
-5.8406

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01015

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UAUDZVJPLUQNMU-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(N)=O

>  <Precursor_InChI>
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-

>  <Precursor_InChIKey>
UAUDZVJPLUQNMU-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
337.3344

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.7499 0.0 0
M  V30 3 C 18.1865 2.2499 0.0 0
M  V30 4 O 16.8874 1.5 0.0 0
M  V30 5 C 19.4855 1.4999 0.0 0
M  V30 6 P 16.8874 0.0 0.0 0
M  V30 7 Cl 19.4855 0.0 0.0 0
M  V30 8 O 15.5884 0.75 0.0 0
M  V30 9 O 18.1865 -0.75 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -2.25 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 16.8874 -3.0 0.0 0
M  V30 14 C 19.4855 -3.0 0.0 0
M  V30 15 C 14.2894 1.5 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 Cl 15.5884 -2.25 0.0 0
M  V30 18 Cl 20.7846 -2.25 0.0 0
M  V30 19 Cl 12.9903 2.25 0.0 0
M  V30 20 S 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 9.0932 1.5 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 7.7942 2.25 0.0 0
M  V30 27 N 10.3923 2.25 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 10.3923 3.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 11.6913 4.5 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 12.9903 3.75 0.0 0
M  V30 35 O 11.6913 6.0 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enV\EN@Fel\NAIImhTZVPHbcpXb@hbJHRbL`cHeDeHThhdeTheEMdeEKJjfjjjjjfZjZf@@@ !B_`CW?Gx@uwwW@gx?|wbt^M]}PBgW?KQxrb}~@M]}PBe@JX`BupKW_]\Buwu~@Gx?b@KW@ha}uwwW_Wx?upKW_Wx@uwwW@gx?bGwW_P

>  <Molecule Name>
BTM01016

>  <Molecule Name 2>
BTM01016

>  <InChI>
InChI=1S/C19H31Cl5N3O10PS/c20-3-11(4-21)35-38(34,36-12(5-22)6-23)37-13(7-24)9-39-10-15(18(31)26-8-17(29)30)27-16(28)2-1-14(25)19(32)33/h11-15H,1-10,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
NAHROZXOPWYVTD-UHFFFAOYSA-N

>  <SMILES>
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31Cl5N3O10PS

>  <Major_Isotope_Mass>
698.99104

>  <ALogP>
0.8751

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01016

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl

>  <Precursor_InChI>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

>  <Precursor_InChIKey>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
427.8839

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.4999 0.0 0
M  V30 3 O 5.8886 -2.1152 0.0 0
M  V30 4 C 6.9282 -0.4999 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 1.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 6.9282 2.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 N 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0
M  V30 21 N 4.2731 3.0877 0.0 0
M  V30 22 N 2.655 3.0877 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 C 3.9641 4.0388 0.0 0
M  V30 26 C 2.9641 4.0388 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 4.3301 -2.0 0.0 0
M  V30 29 C 5.9375 -1.7894 0.0 0
M  V30 30 C 4.4641 4.9048 0.0 0
M  V30 31 C 2.4641 4.9048 0.0 0
M  V30 32 C 1.732 -1.5 0.0 0
M  V30 33 C 0.732 -0.5 0.0 0
M  V30 34 C 1.232 0.366 0.0 0
M  V30 35 O 3.4641 -1.5 0.0 0
M  V30 36 C 4.3301 -2.9999 0.0 0
M  V30 37 C 6.0621 -2.9999 0.0 0
M  V30 38 C 3.9641 5.7708 0.0 0
M  V30 39 C 2.9641 5.7708 0.0 0
M  V30 40 C 0.866 -2.0 0.0 0
M  V30 41 N 3.4641 -3.5 0.0 0
M  V30 42 C 5.1961 -3.4999 0.0 0
M  V30 43 C 6.9282 -3.4999 0.0 0
M  V30 44 C 0.366 -1.1339 0.0 0
M  V30 45 C 0.0 -2.5 0.0 0
M  V30 46 C 1.366 -2.866 0.0 0
M  V30 47 N 2.5505 -3.0932 0.0 0
M  V30 48 N 3.3595 -4.4945 0.0 0
M  V30 49 C 7.7942 -2.9999 0.0 0
M  V30 50 C 7.4282 -4.3659 0.0 0
M  V30 51 C 6.4282 -4.3659 0.0 0
M  V30 52 C 1.8814 -3.8364 0.0 0
M  V30 53 C 2.3814 -4.7024 0.0 0
M  V30 54 C 8.6602 -3.4999 0.0 0
M  V30 55 C 0.8814 -3.8364 0.0 0
M  V30 56 C 1.8814 -5.5684 0.0 0
M  V30 57 C 8.1602 -4.366 0.0 0
M  V30 58 C 9.5262 -3.9999 0.0 0
M  V30 59 C 9.1602 -2.6339 0.0 0
M  V30 60 C 0.3814 -4.7024 0.0 0
M  V30 61 C 0.8814 -5.5684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 2 29 37
M  V30 37 2 30 38
M  V30 38 2 31 39
M  V30 39 1 32 40
M  V30 40 1 36 41
M  V30 41 2 36 42
M  V30 42 1 37 43
M  V30 43 1 40 44
M  V30 44 1 40 45
M  V30 45 1 40 46
M  V30 46 1 41 47
M  V30 47 1 41 48
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 43 51
M  V30 51 2 47 52
M  V30 52 2 48 53
M  V30 53 1 49 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 54 57
M  V30 57 1 54 58
M  V30 58 1 54 59
M  V30 59 2 55 60
M  V30 60 2 56 61
M  V30 61 1 9 11
M  V30 62 1 19 23
M  V30 63 1 25 26
M  V30 64 1 37 42
M  V30 65 1 38 39
M  V30 66 1 52 53
M  V30 67 1 60 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkvE`H@@@aRhJ]^`B@apdZKBKHiheELeihhhldeDeHhdeXcHiiJdTiDaBaHtFSBTjdrsEmqyjjjjBBhe`jjAZJjjejjVHj@@@ !BXL_qNrRzm`QlORPz|Sld^kXD[CulO^LBIKirMKm~@GyuMGTt]PmbcFKSnwx?_lPyq@YuMGTt]Plt\cQu\cScO^LB\cR{_km~MGTt\gTt]SQuBwTKnwzdnoDDNr{jyKm~iOgqNtfDHwquBpmr_oarB~LBxsu~~@mr

>  <Molecule Name>
BTM01017

>  <Molecule Name 2>
BTM01017

>  <InChI>
InChI=1S/C47H58N6O8/c1-44(2,3)24-46(7,8)28-20-26(36(54)34(22-28)52-48-30-15-11-12-16-31(30)49-52)19-27-21-29(47(9,10)25-45(4,5)6)23-35(53-50-32-17-13-14-18-33(32)51-53)40(27)60-43-39(57)37(55)38(56)41(61-43)42(58)59/h11-18,20-23,37-39,41,43,54-57H,19,24-25H2,1-10H3,(H,58,59)

>  <InChiKey>
CPJPGAUKLULIFG-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(N2N=C3C(=N2)C=CC=C3)=CC(=CC1CC4=C(O)C(=CC(=C4)C(CC(C)(C)C)(C)C)N5N=C6C(=N5)C=CC=C6)C(CC(C)(C)C)(C)C)C7OC(C(O)C(O)C7O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H58N6O8

>  <Major_Isotope_Mass>
834.431613

>  <ALogP>
10.0758

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01017

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FQUNFJULCYSSOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N2N=C3C(=N2)C=CC=C3)=CC(=CC1CC4=C(O)C(=CC(=C4)C(CC(C)(C)C)(C)C)N5N=C6C(=N5)C=CC=C6)C(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

>  <Precursor_InChIKey>
FQUNFJULCYSSOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
658.3995

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 8.3432 0.2009 0.0 0
M  V30 3 O 9.8432 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 N 5.1961 3.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 N 6.4096 4.6316 0.0 0
M  V30 14 N 3.9826 4.6316 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C 5.9461 6.0582 0.0 0
M  V30 18 C 4.4461 6.0582 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 6.4952 -3.0 0.0 0
M  V30 21 C 9.0932 -3.0 0.0 0
M  V30 22 C 6.6961 7.3573 0.0 0
M  V30 23 C 3.6961 7.3573 0.0 0
M  V30 24 C 2.598 -2.25 0.0 0
M  V30 25 C 1.0981 -0.75 0.0 0
M  V30 26 C 1.8481 0.549 0.0 0
M  V30 27 O 5.1961 -2.25 0.0 0
M  V30 28 C 6.4952 -4.5 0.0 0
M  V30 29 C 9.0932 -4.5 0.0 0
M  V30 30 C 5.9461 8.6563 0.0 0
M  V30 31 C 4.4461 8.6563 0.0 0
M  V30 32 C 1.299 -3.0 0.0 0
M  V30 33 N 5.1961 -5.25 0.0 0
M  V30 34 C 7.7942 -5.25 0.0 0
M  V30 35 C 10.3923 -5.25 0.0 0
M  V30 36 C 0.549 -1.7009 0.0 0
M  V30 37 C 0.0 -3.75 0.0 0
M  V30 38 C 2.049 -4.299 0.0 0
M  V30 39 N 3.8258 -4.6399 0.0 0
M  V30 40 N 5.0393 -6.7417 0.0 0
M  V30 41 C 10.3923 -6.75 0.0 0
M  V30 42 C 11.8922 -5.25 0.0 0
M  V30 43 C 11.1422 -3.9509 0.0 0
M  V30 44 C 2.8221 -5.7546 0.0 0
M  V30 45 C 3.5721 -7.0536 0.0 0
M  V30 46 C 11.6913 -7.5 0.0 0
M  V30 47 C 1.3221 -5.7546 0.0 0
M  V30 48 C 2.8221 -8.3527 0.0 0
M  V30 49 C 12.4413 -6.2009 0.0 0
M  V30 50 C 12.9904 -8.25 0.0 0
M  V30 51 C 10.9413 -8.799 0.0 0
M  V30 52 C 0.5721 -7.0536 0.0 0
M  V30 53 C 1.3221 -8.3527 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 2 21 29
M  V30 29 2 22 30
M  V30 30 2 23 31
M  V30 31 1 24 32
M  V30 32 1 28 33
M  V30 33 2 28 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 1 33 40
M  V30 40 1 35 41
M  V30 41 1 35 42
M  V30 42 1 35 43
M  V30 43 2 39 44
M  V30 44 2 40 45
M  V30 45 1 41 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 46 49
M  V30 49 1 46 50
M  V30 50 1 46 51
M  V30 51 2 47 52
M  V30 52 2 48 53
M  V30 53 1 11 15
M  V30 54 1 17 18
M  V30 55 1 29 34
M  V30 56 1 30 31
M  V30 57 1 44 45
M  V30 58 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejuvJH@ACK@V^XDLBE`@cIIChhhhldeDeHhdeXcHiiJdTiDeG@hch[gmS\rujBBhe`jjAZJjjejjTbh@@ !BJT@Prc}~@m^}b@JHOwx@_kvHoXb}uzrXkL\?_c}~XJU`zkvHoXb}ux`BbKw|bGos^{PBbC}~OwzHoX`BoXb}bKwWo]\?_aCJJTC_cmKPOwxPeRe_f\C[UKwWu?q~@@KW^{Q{|wx@u?p

>  <Molecule Name>
BTM01018

>  <Molecule Name 2>
BTM01018

>  <InChI>
InChI=1S/C41H50N6O5S/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)52-53(49,50)51)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48H,19,24-25H2,1-10H3,(H,49,50,51)

>  <InChiKey>
ZGVUQPZXHSSLHW-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(N2N=C3C(=N2)C=CC=C3)=CC(=CC1CC4=C(O)C(=CC(=C4)C(CC(C)(C)C)(C)C)N5N=C6C(=N5)C=CC=C6)C(CC(C)(C)C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H50N6O5S

>  <Major_Isotope_Mass>
738.35634

>  <ALogP>
11.4852

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01018

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FQUNFJULCYSSOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N2N=C3C(=N2)C=CC=C3)=CC(=CC1CC4=C(O)C(=CC(=C4)C(CC(C)(C)C)(C)C)N5N=C6C(=N5)C=CC=C6)C(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3

>  <Precursor_InChIKey>
FQUNFJULCYSSOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
658.3995

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7917 1.65 0.0 0
M  V30 2 C 3.9263 0.0 0.0 0
M  V30 3 N 2.6175 -0.7556 0.0 0
M  V30 4 N 5.2351 -0.7556 0.0 0
M  V30 5 C 2.6175 -2.2669 0.0 0
M  V30 6 C 1.3087 0.0 0.0 0
M  V30 7 C 5.2351 -2.2669 0.0 0
M  V30 8 C 6.5439 0.0 0.0 0
M  V30 9 O 1.4977 -3.0225 0.0 0
M  V30 10 N 3.9263 -3.0225 0.0 0
M  V30 11 C 0.0 -0.7556 0.0 0
M  V30 12 O 6.5439 -2.8336 0.0 0
M  V30 13 C 6.5439 1.5112 0.0 0
M  V30 14 C 3.9263 -4.5338 0.0 0
M  V30 15 C -1.3087 0.0 0.0 0
M  V30 16 C 0.0 -2.2669 0.0 0
M  V30 17 C 5.2351 2.2669 0.0 0
M  V30 18 C 7.8527 2.2669 0.0 0
M  V30 19 C 5.2351 -5.2894 0.0 0
M  V30 20 C -2.6175 -0.7556 0.0 0
M  V30 21 C -1.3087 1.5112 0.0 0
M  V30 22 C -1.3087 -3.0225 0.0 0
M  V30 23 C 0.9309 -3.0225 0.0 0
M  V30 24 C 5.2351 3.7781 0.0 0
M  V30 25 C 4.1243 1.1894 0.0 0
M  V30 26 C 7.8527 3.7781 0.0 0
M  V30 27 C 9.1615 1.5112 0.0 0
M  V30 28 C 5.2351 -6.8007 0.0 0
M  V30 29 C 6.5439 -4.5338 0.0 0
M  V30 30 O -3.9263 0.0 0.0 0
M  V30 31 C -2.6175 -2.2669 0.0 0
M  V30 32 O 3.9263 4.5338 0.0 0
M  V30 33 C 6.5439 4.5338 0.0 0
M  V30 34 C 6.5439 -7.5563 0.0 0
M  V30 35 C 3.9263 -7.5563 0.0 0
M  V30 36 C 7.8527 -5.2894 0.0 0
M  V30 37 C 6.5439 -3.4003 0.0 0
M  V30 38 C -3.9263 1.5112 0.0 0
M  V30 39 C -3.9263 -3.0225 0.0 0
M  V30 40 C 6.5439 6.045 0.0 0
M  V30 41 O 6.5439 -9.0676 0.0 0
M  V30 42 C 7.8527 -6.8007 0.0 0
M  V30 43 O -2.6175 2.2669 0.0 0
M  V30 44 C -5.2351 2.2669 0.0 0
M  V30 45 C -3.1707 -4.3313 0.0 0
M  V30 46 C -5.2351 -3.7781 0.0 0
M  V30 47 C -4.682 -1.7137 0.0 0
M  V30 48 C 8.0552 6.045 0.0 0
M  V30 49 C 6.5439 7.5563 0.0 0
M  V30 50 C 5.0327 6.045 0.0 0
M  V30 51 C 9.1615 -7.5563 0.0 0
M  V30 52 C -2.6175 3.7781 0.0 0
M  V30 53 O -6.5439 1.5112 0.0 0
M  V30 54 C -5.2351 3.7781 0.0 0
M  V30 55 C 9.9172 -6.2475 0.0 0
M  V30 56 C 10.4703 -8.3119 0.0 0
M  V30 57 C 8.4059 -8.8651 0.0 0
M  V30 58 C -1.3087 4.5338 0.0 0
M  V30 59 C -3.9263 4.5338 0.0 0
M  V30 60 O -6.5439 4.5338 0.0 0
M  V30 61 O 0.0 3.7781 0.0 0
M  V30 62 O -1.3087 6.045 0.0 0
M  V30 63 O -3.9263 6.045 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 2 18 26
M  V30 26 1 18 27
M  V30 27 2 19 28
M  V30 28 1 19 29
M  V30 29 1 20 30
M  V30 30 2 20 31
M  V30 31 1 24 32
M  V30 32 2 24 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 2 29 36
M  V30 36 1 29 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 1 33 40
M  V30 40 1 34 41
M  V30 41 2 34 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 1 39 46
M  V30 46 1 39 47
M  V30 47 1 40 48
M  V30 48 1 40 49
M  V30 49 1 40 50
M  V30 50 1 42 51
M  V30 51 1 43 52
M  V30 52 1 44 53
M  V30 53 1 44 54
M  V30 54 1 51 55
M  V30 55 1 51 56
M  V30 56 1 51 57
M  V30 57 1 52 58
M  V30 58 1 52 59
M  V30 59 1 54 60
M  V30 60 2 58 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 7 10
M  V30 64 1 22 31
M  V30 65 1 26 33
M  V30 66 1 36 42
M  V30 67 1 54 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
govG@X@@DFBP@DZKgpTjK[cuy|TIBPdIBHfIFPbPdIBPdIEQTIBIbQTIDIDXbPLPdYTHpdUGdpEbeUesUTtt@QDQADDUTUUUUUUMPD@@@ !B_dpCzcsj_dsW_WyLbGtCzcsj_eL|zcsj_`@CiSreOJU~S@Oj_eLCzgySONh|zgySONhCzgyL@zTCiSreOJU~S@OjONhCzgyS@~i~Tssj_dpCiWzL@rTCi\rNIfL|iPwBLlHCz`Oj_eNCZgyLFVNScgyL@rTCISpZ@~hCz`

>  <Molecule Name>
BTM01019

>  <Molecule Name 2>
BTM01019

>  <InChI>
InChI=1S/C48H65N3O12/c1-22-16-31(46(7,8)9)34(52)25(4)28(22)19-49-43(59)50(20-29-23(2)17-32(47(10,11)12)35(53)26(29)5)45(61)51(44(49)60)21-30-24(3)18-33(48(13,14)15)39(27(30)6)62-42-38(56)36(54)37(55)40(63-42)41(57)58/h16-18,36-38,40,42,52-56H,19-21H2,1-15H3,(H,57,58)

>  <InChiKey>
NCULVJBZECQMQE-UHFFFAOYSA-N

>  <SMILES>
N1(C(N(C(N(C1=O)CC2=C(C(=C(C=C2C)C(C)(C)C)O)C)=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)=O)CC4=C(C(=C(C=C4C)C(C)(C)C)OC5OC(C(O)C(O)C5O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H65N3O12

>  <Major_Isotope_Mass>
875.456825

>  <ALogP>
9.8792

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01019

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYXJKPCGSGVSBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(N(C(N(C1=O)CC2=C(C(=C(C=C2C)C(C)(C)C)O)C)=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)=O)CC4=C(C(=C(C=C4C)C(C)(C)C)O)C

>  <Precursor_InChI>
InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3

>  <Precursor_InChIKey>
XYXJKPCGSGVSBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
699.4247

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 15.5884 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 14.7224 -1.9999 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 O 14.7224 -2.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29 CFG=2
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXA@@O@DBNIMKBdfyYm_YUuUUUUDTZjjjjjjjjZjj`HMh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_`@wOP`BuwrHoS\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01020

>  <Molecule Name 2>
BTM01020

>  <InChI>
InChI=1S/C28H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30)20-22-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h9-10,23-26,28,30-33H,2-8,11-22H2,1H3,(H,34,35)/b10-9+

>  <InChiKey>
URBCUXIHYMMBQX-MDZDMXLPSA-N

>  <SMILES>
CCCCCCCCC=CCCCCCCCCN(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H53NO8

>  <Major_Isotope_Mass>
531.377118

>  <ALogP>
-4.9198

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01020

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

>  <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.345

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 3.5 0.0 0
M  V30 2 C 13.8564 2.4999 0.0 0
M  V30 3 O 12.9903 2.0 0.0 0
M  V30 4 C 14.7224 1.9999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 15.5884 2.4999 0.0 0
M  V30 7 C 15.5884 0.4999 0.0 0
M  V30 8 O 15.5884 3.4999 0.0 0
M  V30 9 C 16.4544 1.9999 0.0 0
M  V30 10 N 15.5884 -0.5 0.0 0 CHG=1
M  V30 11 C 16.4544 0.9999 0.0 0
M  V30 12 O 17.3205 2.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 C 15.5884 -1.4999 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 17.3205 0.4999 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 14.7224 -2.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 O 14.7224 -2.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29 CFG=2
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXA@HI@DBNMOLbiIrJZIQSJQYKIEIIIIIIHQQjjjjjjjjijjj@`v` !B_g~wo_A}|Gq~_?A}m{wp__A|_g}~_xlxuCcp?_A}OrfUXOA|bs`?EoC}|Gsp__A||Gwp_OC}|Gsp?_A||Gwp_OA}|Gsp?_A|

>  <Molecule Name>
BTM01021

>  <Molecule Name 2>
BTM01021

>  <InChI>
InChI=1S/C28H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30,20-22-31)27-25(34)23(32)24(33)26(37-27)28(35)36/h9-10,23-27,30-34H,2-8,11-22H2,1H3/p+1/b10-9+

>  <InChiKey>
PSDYTVKLKCFXFH-MDZDMXLPSA-O

>  <SMILES>
CCCCCCCCC=CCCCCCCCC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54NO8

>  <Major_Isotope_Mass>
532.384943

>  <ALogP>
-6.6831

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01021

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

>  <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.345

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 15.5884 -1.5 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 C 14.7224 -1.9999 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 O 14.7224 -2.9999 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21 CFG=2
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgaR@NPQ`a`AFRRGIQIKIIIIIIIKUUUUUSUUPHY` !B|wbt^Ha}uwvH@ha}bOq~@Ha}u?rH@m]}bGvH?Ha}b@JH_Xc|bGvH@ha}bOrH_X`BbGvH?Ha}b@H

>  <Molecule Name>
BTM01022

>  <Molecule Name 2>
BTM01022

>  <InChI>
InChI=1S/C22H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-28-29(25,26)27/h9-10,24H,2-8,11-22H2,1H3,(H,25,26,27)/b10-9+

>  <InChiKey>
UWEYDLQOJYPWTM-MDZDMXLPSA-N

>  <SMILES>
CCCCCCCCC=CCCCCCCCCN(CCO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H45NO5S

>  <Major_Isotope_Mass>
435.301845

>  <ALogP>
-3.3239

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01022

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC=CCCCCCCCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h9-10,24-25H,2-8,11-22H2,1H3

>  <Precursor_InChIKey>
BITAPBDLHJQAID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.345

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 3.4641 2.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 5.1961 1.4999 0.0 0
M  V30 14 C 4.3301 2.9999 0.0 0
M  V30 15 O 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 -2.0 0.0 0
M  V30 17 C 2.598 -2.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 C 4.3301 -3.0 0.0 0
M  V30 21 C 5.1961 -1.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C 3.4641 -3.5 0.0 0
M  V30 25 C 5.1961 -3.5 0.0 0
M  V30 26 C 6.0621 -2.0 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 O 2.598 -3.0 0.0 0
M  V30 31 C 3.4641 -4.5 0.0 0
M  V30 32 C 5.1961 -4.5 0.0 0
M  V30 33 C 6.0621 -3.0 0.0 0
M  V30 34 C -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 O -0.866 -2.9999 0.0 0
M  V30 37 C 4.3301 -5.0 0.0 0
M  V30 38 C 2.598 -5.0 0.0 0
M  V30 39 O 6.0621 -5.0 0.0 0
M  V30 40 N 6.9282 -3.5 0.0 0
M  V30 41 O -2.598 1.0 0.0 0
M  V30 42 O -3.4641 -0.4999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 44 C 4.3301 -6.0 0.0 0
M  V30 45 C 2.598 -6.0 0.0 0
M  V30 46 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 2 25 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 29 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 2 32 39
M  V30 39 1 33 40
M  V30 40 2 34 41
M  V30 41 1 34 42
M  V30 42 1 35 43
M  V30 43 1 37 44
M  V30 44 2 38 45
M  V30 45 2 44 46
M  V30 46 1 7 9
M  V30 47 1 12 17
M  V30 48 1 14 19
M  V30 49 1 26 33
M  V30 50 1 29 35
M  V30 51 1 32 37
M  V30 52 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egRtE@@ENPGJmklVQYU\bbbbbbRTVLttRTTTtvbRbr{@f`UbTpIrOqImkPAD@q@UATtU@sPDAP@@@ !B_omK]UQu_omK\g{{UGIT]Tmu_kaK]UQuUGU~~wy?RwIK\eQrRwUT]Tmu_kaK\g{{_omK\eQrRwI~nDmuRwUT]Tmu_ka~nG{{RwI~~w{{_omK\dmrRwUK]Tmr

>  <Molecule Name>
BTM01023

>  <Molecule Name 2>
BTM01023

>  <InChI>
InChI=1S/C34H24N2O10/c35-19-11-9-13(21-23(19)27(39)17-7-3-1-5-15(17)25(21)37)14-10-12-20(36-33-31(43)29(41)30(42)32(46-33)34(44)45)24-22(14)26(38)16-6-2-4-8-18(16)28(24)40/h1-12,29-33,36,41-43H,35H2,(H,44,45)

>  <InChiKey>
HXOKOYUFKMEYOO-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C(C3=C(C2=O)C(=CC=C3N)C=4C=5C(C6=CC=CC=C6C(C5C(=CC4)NC7OC(C(O)C(O)C7O)C(O)=O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H24N2O10

>  <Major_Isotope_Mass>
620.143095

>  <ALogP>
2.3141

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01023

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNMQFBWXSICVQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(C3=C(C2=O)C(=CC=C3N)C=4C=5C(C6=CC=CC=C6C(C5C(=CC4)N)=O)=O)=O

>  <Precursor_InChI>
InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2

>  <Precursor_InChIKey>
KNMQFBWXSICVQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
444.111

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 1.0 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 2.598 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 C 3.4641 1.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 2.598 2.9999 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 3.4641 2.4999 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 3.9999 0.0 0
M  V30 14 C 0.866 3.9999 0.0 0
M  V30 15 O 4.3301 2.9999 0.0 0
M  V30 16 C 5.1961 1.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 1.732 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0
M  V30 22 O 2.598 -2.0 0.0 0
M  V30 23 C 0.866 -2.0 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 C 6.0621 2.9999 0.0 0
M  V30 27 O 5.1961 -0.5 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 7.7942 0.9999 0.0 0
M  V30 30 C 6.9282 2.4999 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -1.5 0.0 0
M  V30 33 O 8.6602 1.4999 0.0 0
M  V30 34 N 7.7942 2.9999 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 -2.0 0.0 0
M  V30 37 C 8.6602 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 2 35 37
M  V30 37 1 7 9
M  V30 38 1 12 17
M  V30 39 1 14 19
M  V30 40 1 26 30
M  V30 41 1 29 31
M  V30 42 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejUTJ@@EHPGJe`\bbbbbbRTVLttQbabRQXDtBlRfnN^qIZ@H`FHAhF`F@`H@@@ !B_omK]UQu_omK\g{{UGIT]Tmu_kaK]UQuUGU~~wy?RwIK\eQrRwUT]Tmu_kaK\g{{_om~nDmuRwUT]W{{RwI~~w{{RwUK]Tmr

>  <Molecule Name>
BTM01024

>  <Molecule Name 2>
BTM01024

>  <InChI>
InChI=1S/C30H18N2O5/c1-14(33)32-22-13-11-16(24-26(22)30(37)20-9-5-3-7-18(20)28(24)35)15-10-12-21(31)25-23(15)27(34)17-6-2-4-8-19(17)29(25)36/h2-13H,31H2,1H3,(H,32,33)

>  <InChiKey>
PVPPQRUVVYJDQM-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C(C3=C(C2=O)C(=CC=C3N)C=4C=5C(C6=CC=CC=C6C(C5C(=CC4)NC(=O)C)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H18N2O5

>  <Major_Isotope_Mass>
486.121572

>  <ALogP>
3.7826

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01024

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR1242

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KNMQFBWXSICVQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(C3=C(C2=O)C(=CC=C3N)C=4C=5C(C6=CC=CC=C6C(C5C(=CC4)N)=O)=O)=O

>  <Precursor_InChI>
InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2

>  <Precursor_InChIKey>
KNMQFBWXSICVQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
444.111

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Sn 12.1243 -0.5 0.0 0
M  V30 2 O 12.9903 0.0 0.0 0
M  V30 3 O 11.2583 0.0 0.0 0
M  V30 4 C 12.1243 -1.5 0.0 0
M  V30 5 C 12.9903 -1.0 0.0 0
M  V30 6 C 12.9903 1.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 11.2583 -2.0 0.0 0
M  V30 9 C 12.9903 -2.0 0.0 0
M  V30 10 O 12.1243 1.4999 0.0 0
M  V30 11 C 13.8564 1.5 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 11.2583 -3.0 0.0 0
M  V30 15 C 13.8564 -2.4999 0.0 0
M  V30 16 C 13.8564 2.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 10.3923 -3.5 0.0 0
M  V30 19 C 14.7224 -1.9999 0.0 0
M  V30 20 C 12.9903 3.0 0.0 0
M  V30 21 S 7.7942 0.0 0.0 0
M  V30 22 C 8.6602 -1.4999 0.0 0
M  V30 23 O 12.1243 2.4999 0.0 0
M  V30 24 O 12.9903 3.9999 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 O 9.5262 -2.0 0.0 0
M  V30 27 O 7.7942 -2.0 0.0 0
M  V30 28 C 12.1243 4.4999 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 7.7942 -2.9999 0.0 0
M  V30 31 N 5.1961 -0.5 0.0 0
M  V30 32 C 6.0621 1.0 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 O 5.1961 1.5 0.0 0
M  V30 35 N 6.9282 1.5 0.0 0
M  V30 36 O 4.3301 1.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 6.9282 2.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 7.7942 3.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 O 8.6602 2.5 0.0 0
M  V30 43 O 7.7942 4.0 0.0 0
M  V30 44 N 1.732 -1.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.866 1.0 0.0 0
M  V30 47 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 41 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoW\GD@Gd]XDIMFnieh\YU[WPDphHrRQIIQQKYIJFISKZYQSYIQRrjjfZfjiijjfZjZf@`\P !Bu{vHo_MxmGa~Ox`BWrfUDHb}u{u~@Hb}eR}_Egx?bOq_JYTPbKvHoWx@b@I~Oxc|upJH@hb}bKu~@H`B_c~HoXb}u{u~Oxc|upJHo]^}bOq~O}_|_`BHoWx?b@H

>  <Molecule Name>
BTM01025

>  <Molecule Name 2>
BTM01025

>  <InChI>
InChI=1S/C15H23N3O10S.C5H6O4.2C4H9.Sn/c1-28-15(27)9(4-11(20)21)29-6-8(13(24)17-5-12(22)23)18-10(19)3-2-7(16)14(25)26;1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h7-9H,2-6,16H2,1H3,(H,17,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26);2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;3-2-;;;

>  <InChiKey>
KSANXVBIWPOFFG-OHDVSKATSA-L

>  <SMILES>
COC(C(CC(=O)O[Sn](CCCC)(CCCC)OC(/C=C\C(=O)OC)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H45N3O14SSn

>  <Major_Isotope_Mass>
799.164419

>  <ALogP>
-4.7924

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01025

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNDWDJLPMLWBHW-UDVCPWNYSA-L

>  <Precursor_SMILE>
COC(/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(/C=C\C(=O)OC)=O)=O

>  <Precursor_InChI>
InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;

>  <Precursor_InChIKey>
WNDWDJLPMLWBHW-UDVCPWNYSA-L

>  <Precursor_Major_Isotope_Mass>
492.0806

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Sn 16.8874 0.0 0.0 0
M  V30 2 O 18.1865 -0.75 0.0 0
M  V30 3 O 15.5884 -0.75 0.0 0
M  V30 4 C 16.8874 1.5 0.0 0
M  V30 5 C 16.8874 -1.5 0.0 0
M  V30 6 C 19.4855 0.0 0.0 0
M  V30 7 C 14.2894 0.0 0.0 0
M  V30 8 C 18.1865 2.25 0.0 0
M  V30 9 C 18.1865 -2.25 0.0 0
M  V30 10 O 19.4855 1.5 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 O 14.2894 1.5 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 18.1865 3.75 0.0 0
M  V30 15 C 18.1865 -3.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 S 11.6913 0.0 0.0 0
M  V30 18 C 12.9903 -2.25 0.0 0
M  V30 19 C 19.4855 4.5 0.0 0
M  V30 20 C 19.4855 -4.5 0.0 0
M  V30 21 C 22.0836 1.4999 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 14.2894 -3.0 0.0 0
M  V30 24 O 20.7846 2.25 0.0 0
M  V30 25 O 23.3826 2.2499 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 O 15.5884 -2.25 0.0 0
M  V30 28 O 14.2894 -4.5 0.0 0
M  V30 29 C 23.3826 3.7499 0.0 0
M  V30 30 N 7.7942 -0.75 0.0 0
M  V30 31 C 9.0932 1.5 0.0 0
M  V30 32 C 15.5884 -5.25 0.0 0
M  V30 33 C 6.4951 0.0 0.0 0
M  V30 34 O 7.7942 2.25 0.0 0
M  V30 35 N 10.3923 2.25 0.0 0
M  V30 36 O 6.4951 1.5 0.0 0
M  V30 37 C 5.1961 -0.75 0.0 0
M  V30 38 C 10.3923 3.75 0.0 0
M  V30 39 C 3.8971 0.0 0.0 0
M  V30 40 C 11.6913 4.5 0.0 0
M  V30 41 C 2.598 -0.75 0.0 0
M  V30 42 O 12.9903 3.75 0.0 0
M  V30 43 O 11.6913 6.0 0.0 0
M  V30 44 N 2.598 -2.25 0.0 0
M  V30 45 C 1.299 0.0 0.0 0
M  V30 46 O 1.299 1.5 0.0 0
M  V30 47 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 41 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoW\GD@Kd]XDIMNaemh\YU[WPDpHHrRQIIQQKZIIHqJYSYSSYIQRrjjfZfjjZZjfZjZf@`\P !BupJH@oM{mGm~@Ha}WqZUKx`BupI~Ox`B|wm_JWx@bKu~@E|VeR~H@h`Bb@JH_Wx@bKvHoWx@bOrH@gx?bOq~@M]}bGwW@h`BbOq~@Ha}b@I~Oxc|bGu~@M\Bb@H

>  <Molecule Name>
BTM01026

>  <Molecule Name 2>
BTM01026

>  <InChI>
InChI=1S/C15H23N3O10S.C5H6O4.2C4H9.Sn/c1-28-12(22)4-9(15(26)27)29-6-8(13(23)17-5-11(20)21)18-10(19)3-2-7(16)14(24)25;1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h7-9H,2-6,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)(H,26,27);2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b;3-2-;;;

>  <InChiKey>
JOOSLMLAMYLZIA-OHDVSKATSA-L

>  <SMILES>
COC(/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(C(CC(=O)OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H45N3O14SSn

>  <Major_Isotope_Mass>
799.164419

>  <ALogP>
-4.7924

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01026

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNDWDJLPMLWBHW-UDVCPWNYSA-L

>  <Precursor_SMILE>
COC(/C=C\C(=O)O[Sn](CCCC)(CCCC)OC(/C=C\C(=O)OC)=O)=O

>  <Precursor_InChI>
InChI=1S/2C5H6O4.2C4H9.Sn/c2*1-9-5(8)3-2-4(6)7;2*1-3-4-2;/h2*2-3H,1H3,(H,6,7);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*3-2-;;;

>  <Precursor_InChIKey>
WNDWDJLPMLWBHW-UDVCPWNYSA-L

>  <Precursor_Major_Isotope_Mass>
492.0806

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -2.0 0.0 0
M  V30 2 C 12.1243 -1.5 0.0 0
M  V30 3 O 11.2583 -1.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 11.2583 0.9999 0.0 0
M  V30 8 O 13.8564 -0.5 0.0 0
M  V30 9 C 12.9903 0.9999 0.0 0
M  V30 10 O 10.3923 1.5 0.0 0
M  V30 11 C 12.1243 1.4999 0.0 0
M  V30 12 O 13.8564 1.4999 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 O 12.1243 2.4999 0.0 0
M  V30 15 C 8.6602 1.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 7.7942 0.9999 0.0 0
M  V30 18 C 8.6602 2.5 0.0 0
M  V30 19 C 8.6602 -0.4999 0.0 0
M  V30 20 C 10.3923 -0.4999 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 7.6602 2.5 0.0 0
M  V30 23 C 8.6602 3.5 0.0 0
M  V30 24 C 9.6602 2.5 0.0 0
M  V30 25 C 10.8923 0.366 0.0 0
M  V30 26 C 11.2583 -0.9999 0.0 0
M  V30 27 C 9.8923 -1.366 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 O 5.1961 -1.4999 0.0 0
M  V30 32 N 4.3301 0.0 0.0 0
M  V30 33 N 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 O 2.598 1.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 39 C -0.866 0.0 0.0 0
M  V30 40 C 0.0 -1.4999 0.0 0
M  V30 41 C -1.732 -0.4999 0.0 0
M  V30 42 C -0.866 -1.9999 0.0 0
M  V30 43 C -1.732 -1.4999 0.0 0
M  V30 44 C -2.598 0.0 0.0 0
M  V30 45 C -0.866 -2.9999 0.0 0
M  V30 46 O -2.598 -1.9999 0.0 0
M  V30 47 C -3.098 -0.866 0.0 0
M  V30 48 C -3.4641 0.5 0.0 0
M  V30 49 C -2.098 0.866 0.0 0
M  V30 50 C 0.1339 -2.9999 0.0 0
M  V30 51 C -0.866 -3.9999 0.0 0
M  V30 52 C -1.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 44 48
M  V30 48 1 44 49
M  V30 49 1 45 50
M  V30 50 1 45 51
M  V30 51 1 45 52
M  V30 52 1 9 11
M  V30 53 1 19 21
M  V30 54 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebvtE@@O`PDBNIMKGd[RaHrDRDcDSHrDaDbLbDEDcDRLQHQDaDRHRHDTRJeUZjjj`HbjjijZ`@jjj`@@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~wt`BrKuWO\b}_dAH@gy_EYB_rY\Bri@`J\b}R@KHoWy_R@KHoT`B_dCHoT`BrKuH@g{_rKwHoW{_R@I~W|b}rKvs~GSxrKvUsq|V

>  <Molecule Name>
BTM01027

>  <Molecule Name 2>
BTM01027

>  <InChI>
InChI=1S/C40H60N2O10/c1-37(2,3)23-17-21(18-24(29(23)45)38(4,5)6)13-15-27(43)41-42-28(44)16-14-22-19-25(39(7,8)9)33(26(20-22)40(10,11)12)51-36-32(48)30(46)31(47)34(52-36)35(49)50/h17-20,30-32,34,36,45-48H,13-16H2,1-12H3,(H,41,43)(H,42,44)(H,49,50)

>  <InChiKey>
CWGCYRDHJDKTQJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(=O)NNC(CCC2=CC(=C(C(=C2)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H60N2O10

>  <Major_Isotope_Mass>
728.424796

>  <ALogP>
5.5378

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01027

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCILJBJJZALOAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(=O)NNC(CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)

>  <Precursor_InChIKey>
HCILJBJJZALOAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
552.3927

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 1.0 0.0 0
M  V30 2 O 10.5088 0.1495 0.0 0
M  V30 3 O 11.7583 1.866 0.0 0
M  V30 4 O 10.3923 1.5 0.0 0
M  V30 5 O 12.1243 0.5 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 8.6602 2.5 0.0 0
M  V30 11 C 8.6602 -0.4999 0.0 0
M  V30 12 C 10.3923 -0.4999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 7.6602 2.5 0.0 0
M  V30 15 C 8.6602 3.5 0.0 0
M  V30 16 C 9.6602 2.5 0.0 0
M  V30 17 C 11.0256 0.2485 0.0 0
M  V30 18 C 11.2583 -0.9999 0.0 0
M  V30 19 C 9.8923 -1.366 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 O 5.1961 -1.4999 0.0 0
M  V30 24 N 4.3301 0.0 0.0 0
M  V30 25 N 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 O 2.598 1.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 C -0.866 0.0 0.0 0
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 C -1.732 -0.4999 0.0 0
M  V30 34 C -0.866 -1.9999 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 C -2.598 0.0 0.0 0
M  V30 37 C -0.866 -2.9999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 39 C -3.098 -0.866 0.0 0
M  V30 40 C -3.4641 0.5 0.0 0
M  V30 41 C -2.098 0.866 0.0 0
M  V30 42 C 0.1339 -2.9999 0.0 0
M  V30 43 C -0.866 -3.9999 0.0 0
M  V30 44 C -1.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 1 37 44
M  V30 44 1 11 13
M  V30 45 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec[TNH@NahDLBFejP@`hbHKHRDaDbLbDEDcDRLQHQDaDRHRHTLaQVhBHjjjZfh@Jjj`@@@ !BmGos^}\BbOsW_]\B_c?WoWx@u{vH_Wx?b@I_JYTPb@Jt^?M{uwwW?M]}_c?W@m]}upI~@M]}u?sW_Wx?upKWo]^}upI~O}_|uwvHoYToWqY~@IToWqX

>  <Molecule Name>
BTM01028

>  <Molecule Name 2>
BTM01028

>  <InChI>
InChI=1S/C34H52N2O7S/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(43-44(40,41)42)26(20-22)34(10,11)12/h17-20,39H,13-16H2,1-12H3,(H,35,37)(H,36,38)(H,40,41,42)

>  <InChiKey>
ANBYDXDERWNZDZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(=O)NNC(CCC2=CC(=C(C(=C2)C(C)(C)C)OS(O)(=O)=O)C(C)(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H52N2O7S

>  <Major_Isotope_Mass>
632.349523

>  <ALogP>
6.9472

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01028

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCILJBJJZALOAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)CCC(=O)NNC(CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)

>  <Precursor_InChIKey>
HCILJBJJZALOAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
552.3927

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.9999 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 7.7942 -2.0 0.0 0
M  V30 10 C 9.5262 -2.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 10.3923 -1.5 0.0 0
M  V30 15 C 9.5262 -3.0 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 5.1961 4.4999 0.0 0
M  V30 18 O 8.6602 -3.4999 0.0 0
M  V30 19 C 6.9282 -3.5 0.0 0
M  V30 20 S 11.2583 1.0 0.0 0
M  V30 21 C 5.1961 5.4999 0.0 0
M  V30 22 C 8.6602 -4.5 0.0 0
M  V30 23 O 6.0621 -3.0 0.0 0
M  V30 24 C 6.9282 -4.5 0.0 0
M  V30 25 C 12.1243 1.4999 0.0 0
M  V30 26 C 4.3301 5.9999 0.0 0
M  V30 27 C 9.5262 -5.0 0.0 0
M  V30 28 C 7.7942 -5.0 0.0 0
M  V30 29 O 6.0621 -5.0 0.0 0
M  V30 30 C 12.1243 2.5 0.0 0
M  V30 31 C 4.3301 6.9999 0.0 0
M  V30 32 O 10.3923 -4.4999 0.0 0
M  V30 33 O 9.5262 -6.0 0.0 0
M  V30 34 O 7.7942 -6.0 0.0 0
M  V30 35 C 12.9903 3.0 0.0 0
M  V30 36 C 12.9903 3.9999 0.0 0
M  V30 37 C 13.8564 4.4999 0.0 0
M  V30 38 C 13.8564 5.4999 0.0 0
M  V30 39 C 14.7224 5.9999 0.0 0
M  V30 40 C 14.7224 6.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 11 14
M  V30 41 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPND@AHfco`XP@cHHrQIQJIIQIPiJIJYIQYiIJV][UPTEEUUUUUMUUD@@@ !B@e]__dA~OT`BU?sHWwz}exA~`Gx}R@IW@l`BU?sHWwx@?cvWPGx}R@IWWw{|upKHWwy@_cvWOU]@_cuH?Dc|U?rW@la@_osHPGxBrDA~

>  <Molecule Name>
BTM01029

>  <Molecule Name 2>
BTM01029

>  <InChI>
InChI=1S/C31H52O7S2/c1-4-6-8-10-12-14-16-39-20-23-18-22(3)28(24(19-23)21-40-17-15-13-11-9-7-5-2)37-31-27(34)25(32)26(33)29(38-31)30(35)36/h18-19,25-27,29,31-34H,4-17,20-21H2,1-3H3,(H,35,36)

>  <InChiKey>
XLVNIGHBAZPMRX-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(=C(C1C)OC2OC(C(O)C(O)C2O)C(O)=O)CSCCCCCCCC)CSCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H52O7S2

>  <Major_Isotope_Mass>
600.315446

>  <ALogP>
-2.1908

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01029

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(=C(C1C)O)CSCCCCCCCC)CSCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

>  <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2833

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 2.25 0.0 0
M  V30 2 O 12.2403 0.9509 0.0 0
M  V30 3 O 13.7403 3.549 0.0 0
M  V30 4 O 14.2894 1.5 0.0 0
M  V30 5 O 11.6913 3.0 0.0 0
M  V30 6 C 14.2894 0.0 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 C 15.5884 -0.7499 0.0 0
M  V30 9 C 12.9903 -2.25 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 15.5884 -2.2499 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 14.2894 -2.9999 0.0 0
M  V30 14 S 10.3923 -0.75 0.0 0
M  V30 15 C 14.2894 -4.5 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 S 15.5884 -5.2499 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 15.5884 -6.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 16.8874 -7.4999 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 16.8874 -8.9999 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 18.1865 -9.7499 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 18.1865 -11.2499 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 19.4855 -11.9999 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 31 C 19.4855 -13.4999 0.0 0
M  V30 32 C 20.7846 -14.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPBL@HDLB@@bpHBBLddNbbbQRRRRRRRRrabu@QEUUUUUT@@@ !B^KQx|{vHo]\BbGvH@GxBbC}~@h`BupA~oX`BbC}~@Gz}b@JHOwx@_kvH@h`?_`A~oX`BbC}~@Gz}b@JH@Gx

>  <Molecule Name>
BTM01030

>  <Molecule Name 2>
BTM01030

>  <InChI>
InChI=1S/C25H44O4S3/c1-4-6-8-10-12-14-16-30-20-23-18-22(3)25(29-32(26,27)28)24(19-23)21-31-17-15-13-11-9-7-5-2/h18-19H,4-17,20-21H2,1-3H3,(H,26,27,28)

>  <InChiKey>
DWRTXQTYHKXTLC-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(=C(C1C)OS(O)(=O)=O)CSCCCCCCCC)CSCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H44O4S3

>  <Major_Isotope_Mass>
504.240173

>  <ALogP>
-0.7814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01030

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(=C(C1C)O)CSCCCCCCCC)CSCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

>  <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2833

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0 CHG=1 CFG=2
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 -1.4999 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 8.6602 -1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 9.5262 -2.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 10.3923 -1.5 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 11.2583 -2.0 0.0 0
M  V30 18 S 10.3923 -3.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 10.3923 -4.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 11.2583 -5.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 11.2583 -6.0 0.0 0
M  V30 25 C 12.1243 -6.5 0.0 0
M  V30 26 C 12.1243 -7.5 0.0 0
M  V30 27 C 12.9903 -8.0 0.0 0
M  V30 28 C 12.9903 -9.0 0.0 0
M  V30 29 C 13.8564 -9.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=1
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAAD@`BHa@IRi^UVU_U]UTZj``bjjjjjH@h@@ !BOwxBb@KWo]\@_c}~?M_|bKwWo]\@_osWOwxBupJHo]^}b@A~OwxBbKvH@Gx?_kvHOwz}bC}~oX`

>  <Molecule Name>
BTM01031

>  <Molecule Name 2>
BTM01031

>  <InChI>
InChI=1S/C26H46OS2/c1-5-7-9-11-13-15-17-28-21-25-20-24(19-23(3)26(25)27)22-29(4)18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/p+1

>  <InChiKey>
XQAYRUHJVAMPMK-UHFFFAOYSA-O

>  <SMILES>
C=1C(=CC(=C(C1C)O)CSCCCCCCCC)C[S+](CCCCCCCC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H47OS2

>  <Major_Isotope_Mass>
439.306833

>  <ALogP>
-0.8769

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01031

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(=C(C1C)O)CSCCCCCCCC)CSCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

>  <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2833

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0 CHG=1 CFG=2
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 C 9.0932 0.0 0.0 0
M  V30 4 C 10.3923 -2.25 0.0 0
M  V30 5 C 12.9903 -0.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 12.9903 -2.25 0.0 0
M  V30 8 C 14.2894 0.0 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 11.6913 -3.0 0.0 0
M  V30 11 C 14.2894 -3.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C 15.5884 -2.25 0.0 0
M  V30 15 C 14.2894 -4.5 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 S 16.8874 1.5 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 18.1865 2.25 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 18.1865 3.75 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 19.4855 4.5 0.0 0
M  V30 25 C 19.4855 6.0 0.0 0
M  V30 26 C 20.7846 6.75 0.0 0
M  V30 27 C 20.7846 8.25 0.0 0
M  V30 28 C 22.0836 8.9999 0.0 0
M  V30 29 C 22.0836 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=1
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAADI@BHa@IrRIZIQKQHiIIYIKUjjB`bjjjjh`B`@ !B@m\?_`JH@Gz}bOsW@h`?_kwW@Gx@_kvH@h`Bu?rHOwx@_kvH@h`?_`A~oX`Bb@A~@h`@_`JH@Gx

>  <Molecule Name>
BTM01032

>  <Molecule Name 2>
BTM01032

>  <InChI>
InChI=1S/C26H46OS2/c1-5-7-9-11-13-15-17-28-21-24-19-23(3)26(27)25(20-24)22-29(4)18-16-14-12-10-8-6-2/h19-20H,5-18,21-22H2,1-4H3/p+1

>  <InChiKey>
SKXHZLXWADDXMA-UHFFFAOYSA-O

>  <SMILES>
C=1C(=CC(=C(C1C)O)C[S+](CCCCCCCC)C)CSCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H47OS2

>  <Major_Isotope_Mass>
439.306833

>  <ALogP>
-0.8769

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01032

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(=C(C1C)O)CSCCCCCCCC)CSCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3

>  <Precursor_InChIKey>
GAODDBNJCKQQDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.2833

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 5.1961 2.5 0.0 0
M  V30 14 C -0.9135 -0.0932 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0
M  V30 16 C 6.9282 1.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 O -1.1214 0.8848 0.0 0
M  V30 19 N -1.5826 -0.8364 0.0 0
M  V30 20 N -1.0826 -1.7024 0.0 0
M  V30 21 C 0.6386 -2.1636 0.0 0
M  V30 22 Cl 7.7942 1.0 0.0 0
M  V30 23 C 6.9282 2.5 0.0 0
M  V30 24 C -2.5771 -0.7318 0.0 0
M  V30 25 C -1.4894 -2.6159 0.0 0
M  V30 26 N 7.7942 2.9999 0.0 0
M  V30 27 C -2.9839 0.1816 0.0 0
M  V30 28 C -3.1649 -1.5408 0.0 0
M  V30 29 O -2.4839 -2.7205 0.0 0
M  V30 30 C -0.9016 -3.4249 0.0 0
M  V30 31 N 8.6602 2.4999 0.0 0
M  V30 32 C -3.9784 0.2861 0.0 0
M  V30 33 C -4.1595 -1.4363 0.0 0
M  V30 34 C -2.8906 -3.634 0.0 0
M  V30 35 O 0.0928 -3.3204 0.0 0
M  V30 36 C -1.3083 -4.3385 0.0 0
M  V30 37 C 9.5262 2.9999 0.0 0
M  V30 38 C -4.5662 -0.5228 0.0 0
M  V30 39 C -3.8851 -3.7385 0.0 0
M  V30 40 C -2.3028 -4.443 0.0 0
M  V30 41 O -0.7205 -5.1475 0.0 0
M  V30 42 C 10.4398 2.5932 0.0 0
M  V30 43 C 9.6308 3.9945 0.0 0
M  V30 44 O -4.4729 -2.9295 0.0 0
M  V30 45 O -4.2919 -4.6521 0.0 0
M  V30 46 O -2.7096 -5.3566 0.0 0
M  V30 47 O 10.6477 1.6151 0.0 0
M  V30 48 N 11.1089 3.3364 0.0 0
M  V30 49 N 10.6089 4.2024 0.0 0
M  V30 50 C 8.8876 4.6636 0.0 0
M  V30 51 C 12.1034 3.2318 0.0 0
M  V30 52 C 12.5102 2.3183 0.0 0
M  V30 53 C 12.6912 4.0408 0.0 0
M  V30 54 C 13.5047 2.2138 0.0 0
M  V30 55 C 13.6857 3.9363 0.0 0
M  V30 56 C 14.0925 3.0228 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8 CFG=2
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 16 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 26 31 CFG=2
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 32 38
M  V30 38 1 34 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 2 37 43
M  V30 43 2 39 44
M  V30 44 1 39 45
M  V30 45 1 40 46
M  V30 46 2 42 47
M  V30 47 1 42 48
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 48 51
M  V30 51 2 51 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 2 53 55
M  V30 55 2 54 56
M  V30 56 1 7 9
M  V30 57 1 17 23
M  V30 58 1 19 20
M  V30 59 1 33 38
M  V30 60 1 36 40
M  V30 61 1 48 49
M  V30 62 1 55 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eawqAD@BNDligoPxcdQ]S[WPHbjHrJJIIKQQIQQPhjJIIJIZYSQZJLqILBAMIY@tx|~am}pPIPRCUEPTaUETmMT@@QP@`qWP !BtDvNwq`lIqOPS]AMcuHXKA`lIqOPS]F@k~i~Oq`lFBreXAOGkzTXD}AMtX@?_jUoFBq}uwvHgyeTv}AMOwx?_jUopLZe[q`l_Xb_fUS[UMo`iWx@RxRe[zUozf|lfNCjIrp@_`JH@m\@_`A~@m\

>  <Molecule Name>
BTM01033

>  <Molecule Name 2>
BTM01033

>  <InChI>
InChI=1S/C38H32Cl2N8O8/c1-19-29(35(52)46(45-19)23-9-5-3-6-10-23)43-41-27-15-13-21(17-25(27)39)22-14-16-28(26(40)18-22)42-44-30-20(2)47(48(36(30)53)24-11-7-4-8-12-24)37-33(51)31(49)32(50)34(56-37)38(54)55/h3-18,31-34,37,45,49-51H,1-2H3,(H,54,55)/b43-41+,44-42+

>  <InChiKey>
ZMQZXSHAICUTEH-CHQNLTHESA-N

>  <SMILES>
N1(C(C(=C(N1)C)N=NC=2C=CC(=CC2Cl)C=3C=C(C(=CC3)N=NC=4C(N(N(C4C)C5C(C(O)C(C(O5)C(O)=O)O)O)C=6C=CC=CC6)=O)Cl)=O)C=7C=CC=CC7

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H32Cl2N8O8

>  <Major_Isotope_Mass>
798.172015

>  <ALogP>
9.9871

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01033

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YCBLLWSXYKEKTG-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(C(=C(N1)C)N=NC=2C=CC(=CC2Cl)C=3C=C(C(=CC3)N=NC=4C(N(NC4C)C=5C=CC=CC5)=O)Cl)=O)C=6C=CC=CC6

>  <Precursor_InChI>
InChI=1S/C32H24Cl2N8O2/c1-19-29(31(43)41(39-19)23-9-5-3-6-10-23)37-35-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)36-38-30-20(2)40-42(32(30)44)24-11-7-4-8-12-24/h3-18,39-40H,1-2H3

>  <Precursor_InChIKey>
YCBLLWSXYKEKTG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
622.1399

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2523 0.0 0
M  V30 2 C -1.2996 -4.502 0.0 0
M  V30 3 O -2.5992 -5.2523 0.0 0
M  V30 4 C -1.2996 -3.0013 0.0 0
M  V30 5 O -2.5992 -2.251 0.0 0
M  V30 6 C 0.0 -2.251 0.0 0
M  V30 7 C -2.5992 -0.7503 0.0 0
M  V30 8 O 1.2996 -3.0013 0.0 0
M  V30 9 C 0.0 -0.7503 0.0 0
M  V30 10 O -3.8988 0.0 0.0 0
M  V30 11 C -1.2996 0.0 0.0 0
M  V30 12 O 1.2996 0.0 0.0 0
M  V30 13 C -5.1985 -0.7503 0.0 0
M  V30 14 O -1.2996 1.5006 0.0 0
M  V30 15 C -6.4981 0.0 0.0 0
M  V30 16 C -5.1985 -2.251 0.0 0
M  V30 17 C -7.7977 -0.7503 0.0 0
M  V30 18 C -6.4981 1.5006 0.0 0
M  V30 19 C -6.4981 -3.0013 0.0 0
M  V30 20 C -3.8988 -3.0013 0.0 0
M  V30 21 C -7.7977 -2.251 0.0 0
M  V30 22 C -7.9988 1.5006 0.0 0
M  V30 23 C -6.4981 3.0013 0.0 0
M  V30 24 C -4.9974 1.5006 0.0 0
M  V30 25 C -3.2489 -1.7041 0.0 0
M  V30 26 C -2.5992 -3.7517 0.0 0
M  V30 27 C -4.6492 -4.3009 0.0 0
M  V30 28 C -9.0974 -3.0013 0.0 0
M  V30 29 C -9.0974 -4.502 0.0 0
M  V30 30 C -10.397 -5.2523 0.0 0
M  V30 31 C -7.7977 -5.2523 0.0 0
M  V30 32 C -10.397 -6.753 0.0 0
M  V30 33 C -11.6966 -4.502 0.0 0
M  V30 34 C -7.7977 -6.753 0.0 0
M  V30 35 C -6.4981 -4.502 0.0 0
M  V30 36 C -9.0974 -7.5034 0.0 0
M  V30 37 C -11.6966 -7.5034 0.0 0
M  V30 38 C -6.4981 -7.5034 0.0 0
M  V30 39 C -9.0974 -9.004 0.0 0
M  V30 40 C -12.9962 -6.753 0.0 0
M  V30 41 C -6.4981 -9.004 0.0 0
M  V30 42 C -14.2959 -7.5034 0.0 0
M  V30 43 C -12.9962 -5.2523 0.0 0
M  V30 44 C -5.1985 -9.7544 0.0 0
M  V30 45 C -7.7977 -9.7544 0.0 0
M  V30 46 C -15.5955 -6.753 0.0 0
M  V30 47 C -14.2959 -4.502 0.0 0
M  V30 48 C -5.1985 -11.2551 0.0 0
M  V30 49 C -7.7977 -11.2551 0.0 0
M  V30 50 C -15.5955 -5.2523 0.0 0
M  V30 51 C -16.8951 -7.5034 0.0 0
M  V30 52 C -14.2959 -3.0013 0.0 0
M  V30 53 C -6.4981 -12.0054 0.0 0
M  V30 54 C -3.8988 -12.0054 0.0 0
M  V30 55 C -9.0974 -12.0054 0.0 0
M  V30 56 O -16.8951 -4.502 0.0 0
M  V30 57 C -17.6455 -6.2037 0.0 0
M  V30 58 C -18.1948 -8.2537 0.0 0
M  V30 59 C -16.1448 -8.803 0.0 0
M  V30 60 C -12.7952 -3.0013 0.0 0
M  V30 61 C -14.2959 -1.5006 0.0 0
M  V30 62 C -15.7966 -3.0013 0.0 0
M  V30 63 O -6.4981 -13.5061 0.0 0
M  V30 64 C -4.6492 -13.305 0.0 0
M  V30 65 C -2.5992 -12.7557 0.0 0
M  V30 66 C -3.1485 -10.7058 0.0 0
M  V30 67 C -9.8477 -10.7058 0.0 0
M  V30 68 C -10.397 -12.7557 0.0 0
M  V30 69 C -8.347 -13.305 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 2 43 47
M  V30 47 1 44 48
M  V30 48 2 45 49
M  V30 49 2 46 50
M  V30 50 1 46 51
M  V30 51 1 47 52
M  V30 52 2 48 53
M  V30 53 1 48 54
M  V30 54 1 49 55
M  V30 55 1 50 56
M  V30 56 1 51 57
M  V30 57 1 51 58
M  V30 58 1 51 59
M  V30 59 1 52 60
M  V30 60 1 52 61
M  V30 61 1 52 62
M  V30 62 1 53 63
M  V30 63 1 54 64
M  V30 64 1 54 65
M  V30 65 1 54 66
M  V30 66 1 55 67
M  V30 67 1 55 68
M  V30 68 1 55 69
M  V30 69 1 9 11
M  V30 70 1 19 21
M  V30 71 1 34 36
M  V30 72 1 47 50
M  V30 73 1 49 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjLdAH@@@B@apdZKGY|TIFPbPdXbYFPdHdQdP`iBPdIFXbYBPbHbPbPbIDIDHdPdPHTIBdKDzcAbsUUUTADUUTADUT@@AQUUUUUP@@@@ !BR@KH_[y@e?sH@gx@rGt~`I_|r@IH@e\}odA~wy\BUswHoU\}_dBW?Gy_ri@`JT`BeYB_rU\}epIWOWy@UpI~Wu_|R@I~PE\}_dBW?Gy_e?qWO\b}Usu~`G{__m~W@i\BrKuWO\b}_hAWOWy@_e}~Wy?IEYA~W|jPHBfW?I_|}Kmsny_|ri@`JP

>  <Molecule Name>
BTM01034

>  <Molecule Name 2>
BTM01034

>  <InChI>
InChI=1S/C60H86O9/c1-31-37(22-34-25-40(55(4,5)6)46(61)41(26-34)56(7,8)9)32(2)39(33(3)38(31)23-35-27-42(57(10,11)12)47(62)43(28-35)58(13,14)15)24-36-29-44(59(16,17)18)51(45(30-36)60(19,20)21)68-54-50(65)48(63)49(64)52(69-54)53(66)67/h25-30,48-50,52,54,61-65H,22-24H2,1-21H3,(H,66,67)

>  <InChiKey>
ULIONYSZZZCZBI-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1C(C)(C)C)CC=2C(=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(OC5OC(C(O)C(O)C5O)C(O)=O)=C(C4)C(C)(C)C)C(C)(C)C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C60H86O9

>  <Major_Isotope_Mass>
950.627184

>  <ALogP>
15.3926

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01034

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSAWBBYYMBQKIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CC=2C(=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

>  <Precursor_InChIKey>
VSAWBBYYMBQKIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
774.595

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6031 -0.7514 0.0 0
M  V30 2 O 2.2274 -2.053 0.0 0
M  V30 3 O 3.3546 0.5501 0.0 0
M  V30 4 O 1.3015 0.0 0.0 0
M  V30 5 O 3.9047 -1.5029 0.0 0
M  V30 6 C 0.0 -0.7514 0.0 0
M  V30 7 C -1.3015 0.0 0.0 0
M  V30 8 C 0.0 -2.2543 0.0 0
M  V30 9 C -2.6031 -0.7514 0.0 0
M  V30 10 C -1.3015 1.5029 0.0 0
M  V30 11 C -1.3015 -3.0058 0.0 0
M  V30 12 C 1.3015 -3.0058 0.0 0
M  V30 13 C -2.6031 -2.2543 0.0 0
M  V30 14 C -2.8045 1.5029 0.0 0
M  V30 15 C -1.3015 3.0058 0.0 0
M  V30 16 C 0.2013 1.5029 0.0 0
M  V30 17 C 1.8189 -1.6367 0.0 0
M  V30 18 C 2.6031 -3.7573 0.0 0
M  V30 19 C 0.5501 -4.3074 0.0 0
M  V30 20 C -3.9047 -3.0058 0.0 0
M  V30 21 C -3.9047 -4.5087 0.0 0
M  V30 22 C -5.2063 -5.2602 0.0 0
M  V30 23 C -2.6031 -5.2602 0.0 0
M  V30 24 C -5.2063 -6.7631 0.0 0
M  V30 25 C -6.5078 -4.5087 0.0 0
M  V30 26 C -2.6031 -6.7631 0.0 0
M  V30 27 C -1.3015 -4.5087 0.0 0
M  V30 28 C -3.9047 -7.5146 0.0 0
M  V30 29 C -6.5078 -7.5146 0.0 0
M  V30 30 C -1.3015 -7.5146 0.0 0
M  V30 31 C -3.9047 -9.0175 0.0 0
M  V30 32 C -7.8094 -6.7631 0.0 0
M  V30 33 C -1.3015 -9.0175 0.0 0
M  V30 34 C -9.111 -7.5146 0.0 0
M  V30 35 C -7.8094 -5.2602 0.0 0
M  V30 36 C 0.0 -9.769 0.0 0
M  V30 37 C -2.6031 -9.769 0.0 0
M  V30 38 C -10.4126 -6.7631 0.0 0
M  V30 39 C -9.111 -4.5087 0.0 0
M  V30 40 C 0.0 -11.2719 0.0 0
M  V30 41 C -2.6031 -11.2719 0.0 0
M  V30 42 C -10.4126 -5.2602 0.0 0
M  V30 43 C -11.7141 -7.5146 0.0 0
M  V30 44 C -9.111 -3.0058 0.0 0
M  V30 45 C -1.3015 -12.0234 0.0 0
M  V30 46 C 1.3015 -12.0234 0.0 0
M  V30 47 C -3.9047 -12.0234 0.0 0
M  V30 48 O -11.7141 -4.5087 0.0 0
M  V30 49 C -12.4656 -6.213 0.0 0
M  V30 50 C -13.0157 -8.2661 0.0 0
M  V30 51 C -10.9627 -8.8162 0.0 0
M  V30 52 C -7.608 -3.0058 0.0 0
M  V30 53 C -9.111 -1.5029 0.0 0
M  V30 54 C -10.6139 -3.0058 0.0 0
M  V30 55 O -1.3015 -13.5263 0.0 0
M  V30 56 C 0.5501 -13.325 0.0 0
M  V30 57 C 2.6031 -12.7749 0.0 0
M  V30 58 C 2.053 -10.7218 0.0 0
M  V30 59 C -4.6561 -10.7218 0.0 0
M  V30 60 C -5.2063 -12.7749 0.0 0
M  V30 61 C -3.1532 -13.325 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 1 39 44
M  V30 44 2 40 45
M  V30 45 1 40 46
M  V30 46 1 41 47
M  V30 47 1 42 48
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 43 51
M  V30 51 1 44 52
M  V30 52 1 44 53
M  V30 53 1 44 54
M  V30 54 1 45 55
M  V30 55 1 46 56
M  V30 56 1 46 57
M  V30 57 1 46 58
M  V30 58 1 47 59
M  V30 59 1 47 60
M  V30 60 1 47 61
M  V30 61 1 11 13
M  V30 62 1 26 28
M  V30 63 1 39 42
M  V30 64 1 41 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkpD@p`@HBC@P}M`@PTQDEdIBPbQFQBBdIBPdYbIdIBHbIBIBHdPdPbQBQB`qLvLiPhtmPDQUUPDQUP@@EEUUUUT@@@@ !B|wbt^Hb}uwvH?Hb}_`BH?Gx?bOsW?Gx@u{u@Elhou{ws^KQxbOrHoWx?b@JHo]^}bKu~@Hc|_c~H@hb}bKu~@Gx?b@KW@hc|bGvH_Wx@_`BH@gx?b@JH?M\Bb@JHo]^}PA[JKxb}|wbt^Gx@_`BUKu|V_`A@Elho

>  <Molecule Name>
BTM01035

>  <Molecule Name 2>
BTM01035

>  <InChI>
InChI=1S/C54H78O6S/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(60-61(57,58)59)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-56H,22-24H2,1-21H3,(H,57,58,59)

>  <InChiKey>
UMSDBYYJCFEQTN-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C=C(C=C1C(C)(C)C)CC=2C(=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(OS(O)(=O)=O)=C(C4)C(C)(C)C)C(C)(C)C)C)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C54H78O6S

>  <Major_Isotope_Mass>
854.551911

>  <ALogP>
16.802

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01035

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSAWBBYYMBQKIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CC=2C(=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

>  <Precursor_InChIKey>
VSAWBBYYMBQKIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
774.595

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8988 1.5006 0.0 0
M  V30 2 C 3.8988 0.0 0.0 0
M  V30 3 N 2.5992 -0.7503 0.0 0
M  V30 4 N 5.1984 -0.7503 0.0 0
M  V30 5 C 2.5992 -2.2509 0.0 0
M  V30 6 C 1.2996 0.0 0.0 0
M  V30 7 C 5.1984 -2.2509 0.0 0
M  V30 8 C 6.498 0.0 0.0 0
M  V30 9 O 1.2996 -3.0013 0.0 0
M  V30 10 N 3.8988 -3.0013 0.0 0
M  V30 11 C 0.0 -0.7503 0.0 0
M  V30 12 O 6.498 -3.0013 0.0 0
M  V30 13 C 6.498 1.5006 0.0 0
M  V30 14 C 3.8988 -4.5019 0.0 0
M  V30 15 C -1.2996 0.0 0.0 0
M  V30 16 C 0.0 -2.2509 0.0 0
M  V30 17 C 7.7976 2.2509 0.0 0
M  V30 18 C 5.1984 2.2509 0.0 0
M  V30 19 C 5.1984 -5.2522 0.0 0
M  V30 20 C -2.5992 -0.7503 0.0 0
M  V30 21 C -1.2996 -3.0013 0.0 0
M  V30 22 C 7.7976 3.7516 0.0 0
M  V30 23 C 5.1984 3.7516 0.0 0
M  V30 24 C 5.1984 -6.7529 0.0 0
M  V30 25 C 6.498 -4.5019 0.0 0
M  V30 26 C -2.5992 -2.2509 0.0 0
M  V30 27 C -3.8988 0.0 0.0 0
M  V30 28 C -1.2996 -4.5019 0.0 0
M  V30 29 C 6.498 4.5019 0.0 0
M  V30 30 C 9.0972 4.5019 0.0 0
M  V30 31 C 3.8988 4.5019 0.0 0
M  V30 32 C 6.498 -7.5032 0.0 0
M  V30 33 C 7.7976 -5.2522 0.0 0
M  V30 34 O -3.8988 -3.0013 0.0 0
M  V30 35 C -4.6491 -1.2996 0.0 0
M  V30 36 C -5.1984 0.7503 0.0 0
M  V30 37 C -3.1484 1.2996 0.0 0
M  V30 38 C 0.201 -4.5019 0.0 0
M  V30 39 C -1.2996 -6.0026 0.0 0
M  V30 40 C -2.7499 -4.4149 0.0 0
M  V30 41 O 6.498 6.0026 0.0 0
M  V30 42 C 8.3468 5.8015 0.0 0
M  V30 43 C 10.3968 5.2522 0.0 0
M  V30 44 C 9.8475 3.2023 0.0 0
M  V30 45 C 3.1484 3.2023 0.0 0
M  V30 46 C 2.5992 5.2522 0.0 0
M  V30 47 C 4.6491 5.8015 0.0 0
M  V30 48 C 7.7976 -6.7529 0.0 0
M  V30 49 C 6.498 -9.0039 0.0 0
M  V30 50 C 9.0972 -4.5019 0.0 0
M  V30 51 C -3.8988 -4.5019 0.0 0
M  V30 52 O 9.0972 -7.5032 0.0 0
M  V30 53 C 7.9986 -9.0039 0.0 0
M  V30 54 C 6.498 -10.5045 0.0 0
M  V30 55 C 4.9973 -9.0039 0.0 0
M  V30 56 C 8.3468 -3.2023 0.0 0
M  V30 57 C 10.3968 -3.7516 0.0 0
M  V30 58 C 9.8475 -5.8015 0.0 0
M  V30 59 O -2.5992 -5.2522 0.0 0
M  V30 60 C -5.1984 -5.2522 0.0 0
M  V30 61 C -2.5992 -6.7529 0.0 0
M  V30 62 O -6.498 -4.5019 0.0 0
M  V30 63 C -5.1984 -6.7529 0.0 0
M  V30 64 C -1.2996 -7.5032 0.0 0
M  V30 65 C -3.8988 -7.5032 0.0 0
M  V30 66 O -6.498 -7.5032 0.0 0
M  V30 67 O 0.0 -6.7529 0.0 0
M  V30 68 O -1.2996 -9.0039 0.0 0
M  V30 69 O -3.8988 -9.0039 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 22 30
M  V30 30 1 23 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 27 35
M  V30 35 1 27 36
M  V30 36 1 27 37
M  V30 37 1 28 38
M  V30 38 1 28 39
M  V30 39 1 28 40
M  V30 40 1 29 41
M  V30 41 1 30 42
M  V30 42 1 30 43
M  V30 43 1 30 44
M  V30 44 1 31 45
M  V30 45 1 31 46
M  V30 46 1 31 47
M  V30 47 2 32 48
M  V30 48 1 32 49
M  V30 49 1 33 50
M  V30 50 1 34 51
M  V30 51 1 48 52
M  V30 52 1 49 53
M  V30 53 1 49 54
M  V30 54 1 49 55
M  V30 55 1 50 56
M  V30 56 1 50 57
M  V30 57 1 50 58
M  V30 58 1 51 59
M  V30 59 1 51 60
M  V30 60 1 59 61
M  V30 61 1 60 62
M  V30 62 1 60 63
M  V30 63 1 61 64
M  V30 64 1 61 65
M  V30 65 1 63 66
M  V30 66 2 64 67
M  V30 67 1 64 68
M  V30 68 1 65 69
M  V30 69 1 7 10
M  V30 70 1 21 26
M  V30 71 1 23 29
M  V30 72 1 33 48
M  V30 73 1 63 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjLg@X@@DFBP@DZHPkLnoPTNDbTIBPdIBHfIFPbHbIBPbPbHbQBQBIDIDIBIzQBQBQJPdXdHpdEIcPxB}O`KUTtt@P@AQPUUUUTUUUUUUMPD@@@ !BROq~`Db}ROqW?D`B_e}~PDb}U{uHoTb}R@I~Wu\BR@I~wwy@U{uWoTb}RKuW@d`BU?q~Wu_|_m}H?Gy__hA~`E^}U{w@ElkO_dB_EiWORKuHoWOx]OaHoYWOgqYH?E_|ROqW@gy@_dBUsy|V_dC@ElkO_`BWOU_|_e?W?Gy@esuWOT`Be?rW?@

>  <Molecule Name>
BTM01036

>  <Molecule Name 2>
BTM01036

>  <InChI>
InChI=1S/C54H77N3O12/c1-49(2,3)31-19-28(20-32(37(31)58)50(4,5)6)25-55-46(65)56(26-29-21-33(51(7,8)9)38(59)34(22-29)52(10,11)12)48(67)57(47(55)66)27-30-23-35(53(13,14)15)42(36(24-30)54(16,17)18)68-45-41(62)39(60)40(61)43(69-45)44(63)64/h19-24,39-41,43,45,58-62H,25-27H2,1-18H3,(H,63,64)

>  <InChiKey>
SXAFWKMMJJYIQE-UHFFFAOYSA-N

>  <SMILES>
N1(C(N(C(N(C1=O)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)=O)CC4=CC(=C(C(=C4)C(C)(C)C)OC5OC(C(O)C(O)C5O)C(O)=O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C54H77N3O12

>  <Major_Isotope_Mass>
959.550725

>  <ALogP>
11.1632

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01036

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VNQNXQYZMPJLQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(N(C(N(C1=O)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)=O)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3

>  <Precursor_InChIKey>
VNQNXQYZMPJLQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
783.5186

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6031 -0.7514 0.0 0
M  V30 2 O 2.2274 -2.053 0.0 0
M  V30 3 O 3.3546 0.5501 0.0 0
M  V30 4 O 1.3015 0.0 0.0 0
M  V30 5 O 3.9047 -1.5029 0.0 0
M  V30 6 C 0.0 -0.7514 0.0 0
M  V30 7 C -1.3015 0.0 0.0 0
M  V30 8 C 0.0 -2.2543 0.0 0
M  V30 9 C -2.6031 -0.7514 0.0 0
M  V30 10 C -1.3015 1.5029 0.0 0
M  V30 11 C -1.3015 -3.0058 0.0 0
M  V30 12 C 1.3015 -3.0058 0.0 0
M  V30 13 C -2.6031 -2.2543 0.0 0
M  V30 14 C -2.8045 1.5029 0.0 0
M  V30 15 C -1.3015 3.0058 0.0 0
M  V30 16 C 0.2013 1.5029 0.0 0
M  V30 17 C 1.8189 -1.6367 0.0 0
M  V30 18 C 2.6031 -3.7573 0.0 0
M  V30 19 C 0.5501 -4.3074 0.0 0
M  V30 20 C -3.9047 -3.0058 0.0 0
M  V30 21 N -3.9047 -4.5087 0.0 0
M  V30 22 C -5.2063 -5.2602 0.0 0
M  V30 23 C -2.6031 -5.2602 0.0 0
M  V30 24 O -6.5078 -4.5087 0.0 0
M  V30 25 N -5.2063 -6.7631 0.0 0
M  V30 26 O -1.3015 -4.5087 0.0 0
M  V30 27 N -2.6031 -6.7631 0.0 0
M  V30 28 C -3.9047 -7.5146 0.0 0
M  V30 29 C -6.5078 -7.5146 0.0 0
M  V30 30 C -1.3015 -7.5146 0.0 0
M  V30 31 O -3.9047 -9.0175 0.0 0
M  V30 32 C -7.8094 -6.7631 0.0 0
M  V30 33 C -1.3015 -9.0175 0.0 0
M  V30 34 C -9.111 -7.5146 0.0 0
M  V30 35 C -7.8094 -5.2602 0.0 0
M  V30 36 C 0.0 -9.769 0.0 0
M  V30 37 C -2.6031 -9.769 0.0 0
M  V30 38 C -10.4126 -6.7631 0.0 0
M  V30 39 C -9.111 -4.5087 0.0 0
M  V30 40 C 0.0 -11.2719 0.0 0
M  V30 41 C -2.6031 -11.2719 0.0 0
M  V30 42 C -10.4126 -5.2602 0.0 0
M  V30 43 C -11.7141 -7.5146 0.0 0
M  V30 44 C -9.111 -3.0058 0.0 0
M  V30 45 C -1.3015 -12.0234 0.0 0
M  V30 46 C 1.3015 -12.0234 0.0 0
M  V30 47 C -3.9047 -12.0234 0.0 0
M  V30 48 O -11.7141 -4.5087 0.0 0
M  V30 49 C -12.4656 -6.213 0.0 0
M  V30 50 C -13.0157 -8.2661 0.0 0
M  V30 51 C -10.9627 -8.8162 0.0 0
M  V30 52 C -7.608 -3.0058 0.0 0
M  V30 53 C -9.111 -1.5029 0.0 0
M  V30 54 C -10.6139 -3.0058 0.0 0
M  V30 55 O -1.3015 -13.5263 0.0 0
M  V30 56 C 0.5501 -13.325 0.0 0
M  V30 57 C 2.6031 -12.7749 0.0 0
M  V30 58 C 2.053 -10.7218 0.0 0
M  V30 59 C -4.6561 -10.7218 0.0 0
M  V30 60 C -5.2063 -12.7749 0.0 0
M  V30 61 C -3.1532 -13.325 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 1 39 44
M  V30 44 2 40 45
M  V30 45 1 40 46
M  V30 46 1 41 47
M  V30 47 1 42 48
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 43 51
M  V30 51 1 44 52
M  V30 52 1 44 53
M  V30 53 1 44 54
M  V30 54 1 45 55
M  V30 55 1 46 56
M  V30 56 1 46 57
M  V30 57 1 46 58
M  V30 58 1 47 59
M  V30 59 1 47 60
M  V30 60 1 47 61
M  V30 61 1 11 13
M  V30 62 1 27 28
M  V30 63 1 39 42
M  V30 64 1 41 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkpGAH`@B`qY@PXBGRX|}M`@PTQDEdIBPbQFQBBdIBQdXbIdIBHbIBIBHdPdPbQBQB`plvLiPhtmPDQUUULuSP@@EEUUUUTP@@@ !B|wbt^Hb}u{vH@hb}_`BH?Gx?bOsW?Gx@u{u@Elhou{ws^KQxb@JHoWx?b@KWoXa}_`BH_X`B_c~H@hb}bKu~@H`B_c?W@hc|bGvH_Wx@_`A~Ox`B_c~H?M\BbOrHoXb}|wbt^Ha}eR}_Egx@_`BUKu|V_`A@Elho

>  <Molecule Name>
BTM01037

>  <Molecule Name 2>
BTM01037

>  <InChI>
InChI=1S/C48H69N3O9S/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(54)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(56)51(41(49)55)27-30-23-35(47(13,14)15)39(60-61(57,58)59)36(24-30)48(16,17)18/h19-24,52-53H,25-27H2,1-18H3,(H,57,58,59)

>  <InChiKey>
PTUDVHSGDWLJHH-UHFFFAOYSA-N

>  <SMILES>
N1(C(N(C(N(C1=O)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)=O)CC4=CC(=C(C(=C4)C(C)(C)C)OS(O)(=O)=O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H69N3O9S

>  <Major_Isotope_Mass>
863.475452

>  <ALogP>
12.5726

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01037

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VNQNXQYZMPJLQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(N(C(N(C1=O)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)=O)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)=O)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3

>  <Precursor_InChIKey>
VNQNXQYZMPJLQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
783.5186

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 -3.0 0.0 0
M  V30 2 C 28.5788 -2.25 0.0 0
M  V30 3 O 27.2798 -3.0 0.0 0
M  V30 4 C 28.5788 -0.75 0.0 0
M  V30 5 O 27.2798 0.0 0.0 0
M  V30 6 C 29.8778 0.0 0.0 0
M  V30 7 C 27.2798 1.4999 0.0 0
M  V30 8 O 31.1769 -0.75 0.0 0
M  V30 9 C 29.8778 1.4999 0.0 0
M  V30 10 O 25.9807 2.2499 0.0 0
M  V30 11 C 28.5788 2.2499 0.0 0
M  V30 12 O 31.1769 2.2499 0.0 0
M  V30 13 C 24.6817 1.4999 0.0 0
M  V30 14 O 28.5788 3.7499 0.0 0
M  V30 15 C 23.3826 2.2499 0.0 0
M  V30 16 C 24.6817 0.0 0.0 0
M  V30 17 C 22.0836 1.4999 0.0 0
M  V30 18 C 23.3826 3.7499 0.0 0
M  V30 19 C 23.3826 -0.75 0.0 0
M  V30 20 C 25.9807 -0.75 0.0 0
M  V30 21 C 22.0836 0.0 0.0 0
M  V30 22 C 21.8826 3.75 0.0 0
M  V30 23 C 23.3826 5.2499 0.0 0
M  V30 24 C 24.8826 3.7499 0.0 0
M  V30 25 C 20.7846 -0.75 0.0 0
M  V30 26 C 19.4855 0.0 0.0 0
M  V30 27 C 18.1865 -0.75 0.0 0
M  V30 28 O 18.1865 -2.25 0.0 0
M  V30 29 O 16.8874 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 O 12.9903 -0.75 0.0 0
M  V30 33 C 11.6913 0.0 0.0 0
M  V30 34 C 10.3923 -0.75 0.0 0
M  V30 35 O 9.0932 0.0 0.0 0
M  V30 36 C 7.7942 -0.75 0.0 0
M  V30 37 C 6.4951 0.0 0.0 0
M  V30 38 O 5.1961 -0.75 0.0 0
M  V30 39 C 3.8971 0.0 0.0 0
M  V30 40 O 3.8971 1.5 0.0 0
M  V30 41 C 2.598 -0.75 0.0 0
M  V30 42 C 1.299 0.0 0.0 0
M  V30 43 C 0.0 -0.75 0.0 0
M  V30 44 C -1.299 0.0 0.0 0
M  V30 45 C 0.0 -2.2499 0.0 0
M  V30 46 C -2.598 -0.7499 0.0 0
M  V30 47 C -1.299 -2.9999 0.0 0
M  V30 48 C -2.598 -2.2499 0.0 0
M  V30 49 C -3.8971 0.0 0.0 0
M  V30 50 C -1.299 -4.4999 0.0 0
M  V30 51 O -3.8971 -2.9999 0.0 0
M  V30 52 C -4.6471 -1.299 0.0 0
M  V30 53 C -5.1961 0.75 0.0 0
M  V30 54 C -3.1471 1.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 2 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 2 45 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 49 53
M  V30 53 1 49 54
M  V30 54 1 9 11
M  V30 55 1 19 21
M  V30 56 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efqpG@@@DBNIMKMcodZ^T|bfbTTrVfbbTajTrRRRRTrTRTRT`bbQSokUUUTADUUMUUUMP@UUP@@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|b@I~@M^}u?rH@m_|_c?WoXa}\{bt^M_|u{wW?Gx@u{wW?M^}u?sWo]_|u{wW?M^}u?sWoWx?u?sWo]_|_`CWo]_|u?sWoWx@u{wW?M_|RaA@jP

>  <Molecule Name>
BTM01038

>  <Molecule Name 2>
BTM01038

>  <InChI>
InChI=1S/C40H58O14/c1-23-19-25(21-27(31(23)43)39(3,4)5)9-11-29(41)51-17-15-49-13-14-50-16-18-52-30(42)12-10-26-20-24(2)35(28(22-26)40(6,7)8)53-38-34(46)32(44)33(45)36(54-38)37(47)48/h19-22,32-34,36,38,43-46H,9-18H2,1-8H3,(H,47,48)

>  <InChiKey>
HIVIOYJKSFSRTB-UHFFFAOYSA-N

>  <SMILES>
O=C(CCC=1C=C(C(=C(C1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCC=2C=C(C(=C(C2)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H58O14

>  <Major_Isotope_Mass>
762.382657

>  <ALogP>
4.5582

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01038

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QSRJVOOOWGXUDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCC=1C=C(C(=C(C1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCC=2C=C(C(=C(C2)C(C)(C)C)O)C

>  <Precursor_InChI>
InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3

>  <Precursor_InChIKey>
QSRJVOOOWGXUDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
586.3505

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.1865 0.9999 0.0 0
M  V30 2 O 17.6865 0.1339 0.0 0
M  V30 3 O 18.6865 1.866 0.0 0
M  V30 4 O 17.3205 1.4999 0.0 0
M  V30 5 O 19.0525 0.4999 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 15.5884 1.4999 0.0 0
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 C 14.7224 0.9999 0.0 0
M  V30 10 C 15.5884 2.4999 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 C 14.5884 2.5 0.0 0
M  V30 15 C 15.5884 3.4999 0.0 0
M  V30 16 C 16.5884 2.4999 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 12.1243 -1.5 0.0 0
M  V30 21 O 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 O 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 O 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 O 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 O 2.598 1.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 36 C -0.866 0.0 0.0 0
M  V30 37 C 0.0 -1.4999 0.0 0
M  V30 38 C -1.732 -0.4999 0.0 0
M  V30 39 C -0.866 -1.9999 0.0 0
M  V30 40 C -1.732 -1.4999 0.0 0
M  V30 41 C -2.598 0.0 0.0 0
M  V30 42 C -0.866 -2.9999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 44 C -3.098 -0.866 0.0 0
M  V30 45 C -3.4641 0.5 0.0 0
M  V30 46 C -2.098 0.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 1 11 13
M  V30 47 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PMH@HDLBLbnekoeP@cIIChhheHZeLddddeLeDeDeHhXsrmPDQUTuUUTu@AUT@@@ !BmGos^}_|bOsW_]\B_c?WoWx@u{vH_Wx?bOq_JYTPuwwW@m]}_c?W@m]}upKW_]\BuwwW@m]}upKW_]_|_`CW_]_|uwwW@gx?u{wWoWx?u?q~O}]}u{ws^KQx

>  <Molecule Name>
BTM01039

>  <Molecule Name 2>
BTM01039

>  <InChI>
InChI=1S/C34H50O11S/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)43-17-15-41-13-14-42-16-18-44-30(36)12-10-26-20-24(2)32(45-46(38,39)40)28(22-26)34(6,7)8/h19-22,37H,9-18H2,1-8H3,(H,38,39,40)

>  <InChiKey>
DMNMPPDLBYOBGJ-UHFFFAOYSA-N

>  <SMILES>
O=C(CCC=1C=C(C(=C(C1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCC=2C=C(C(=C(C2)C(C)(C)C)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H50O11S

>  <Major_Isotope_Mass>
666.307383

>  <ALogP>
5.9676

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01039

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QSRJVOOOWGXUDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCC=1C=C(C(=C(C1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCC=2C=C(C(=C(C2)C(C)(C)C)O)C

>  <Precursor_InChI>
InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3

>  <Precursor_InChIKey>
QSRJVOOOWGXUDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
586.3505

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3984 -0.7505 0.0 0
M  V30 2 C 22.0985 0.0 0.0 0
M  V30 3 O 20.7986 -0.7505 0.0 0
M  V30 4 C 22.0985 1.501 0.0 0
M  V30 5 C 19.4987 0.0 0.0 0
M  V30 6 C 23.3984 2.2515 0.0 0
M  V30 7 C 20.7986 2.2515 0.0 0
M  V30 8 C 18.1988 -0.7505 0.0 0
M  V30 9 C 23.3984 3.7525 0.0 0
M  V30 10 C 20.7986 3.7525 0.0 0
M  V30 11 C 16.8989 0.0 0.0 0
M  V30 12 C 22.0985 4.503 0.0 0
M  V30 13 C 24.6984 4.503 0.0 0
M  V30 14 C 19.4987 4.503 0.0 0
M  V30 15 C 15.5989 -0.7505 0.0 0
M  V30 16 O 22.0985 6.004 0.0 0
M  V30 17 C 23.9479 5.8029 0.0 0
M  V30 18 C 25.9983 5.2535 0.0 0
M  V30 19 C 25.4489 3.2031 0.0 0
M  V30 20 C 18.7482 3.2031 0.0 0
M  V30 21 C 18.1988 5.2535 0.0 0
M  V30 22 C 20.2995 5.7158 0.0 0
M  V30 23 C 14.299 0.0 0.0 0
M  V30 24 C 20.7986 6.7545 0.0 0
M  V30 25 C 12.9991 -0.7505 0.0 0
M  V30 26 O 19.4987 6.004 0.0 0
M  V30 27 C 20.7986 8.2555 0.0 0
M  V30 28 C 11.6992 0.0 0.0 0
M  V30 29 C 18.1988 6.7545 0.0 0
M  V30 30 O 22.0985 9.006 0.0 0
M  V30 31 C 19.4987 9.006 0.0 0
M  V30 32 C 10.3993 -0.7505 0.0 0
M  V30 33 C 16.8989 6.004 0.0 0
M  V30 34 C 18.1988 8.2555 0.0 0
M  V30 35 O 19.4987 10.507 0.0 0
M  V30 36 C 9.0994 0.0 0.0 0
M  V30 37 O 16.8989 4.503 0.0 0
M  V30 38 O 15.5989 6.7545 0.0 0
M  V30 39 O 16.8989 9.006 0.0 0
M  V30 40 C 7.7994 -0.7505 0.0 0
M  V30 41 C 6.4995 0.0 0.0 0
M  V30 42 C 5.1996 -0.7505 0.0 0
M  V30 43 C 3.8997 0.0 0.0 0
M  V30 44 C 2.5998 -0.7505 0.0 0
M  V30 45 C 1.2999 0.0 0.0 0
M  V30 46 C 0.0 -0.7505 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 10 12
M  V30 47 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PI@@@DOIkdRZVRaHQHQDQHQDRHRHQARDQHQHqDaLiDQDdt^aZ``bjjjjjjjijjjH@@ !B_c|wOXb}uwq~Opc|MsvHoXb}uwpH?Gx?BOpwOXb}Msu@ebjobKwsnCRxuwq~Os\}m{uHo]]|?c|H?Oy?MstwOTb}bGwW_M]|?c?~Os\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01040

>  <Molecule Name 2>
BTM01040

>  <InChI>
InChI=1S/C37H62O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-44-34(43)25-23-26(36(2,3)4)31(27(24-25)37(5,6)7)45-35-30(40)28(38)29(39)32(46-35)33(41)42/h23-24,28-30,32,35,38-40H,8-22H2,1-7H3,(H,41,42)

>  <InChiKey>
FCDCYMCGXGONMD-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C=C(C1OC2OC(C(O)C(O)C2O)C(O)=O)C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H62O9

>  <Major_Isotope_Mass>
650.439384

>  <ALogP>
-1.6455

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01040

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZYMWGXNIUZYRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C=C(C1O)C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3

>  <Precursor_InChIKey>
NZYMWGXNIUZYRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
474.4072

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.1865 -3.0 0.0 0
M  V30 2 O 17.1865 -3.25 0.0 0
M  V30 3 O 19.1865 -3.0 0.0 0
M  V30 4 O 18.1865 -2.0 0.0 0
M  V30 5 O 18.1865 -4.0 0.0 0
M  V30 6 C 17.3205 -1.5 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 C 16.4544 -2.0 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0
M  V30 11 C 15.5884 -1.5 0.0 0
M  V30 12 C 16.4544 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 C 17.6865 0.866 0.0 0
M  V30 15 C 19.0525 0.4999 0.0 0
M  V30 16 C 18.6865 -0.866 0.0 0
M  V30 17 C 17.4153 -2.8435 0.0 0
M  V30 18 C 16.4544 -4.0 0.0 0
M  V30 19 C 15.4544 -3.0 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 14.7224 1.0 0.0 0
M  V30 22 O 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPFH@HDLBBj`@`hbHKHRDaDbLbDFLQDQDQDQDQDTLVhBHjjfjjjjj`@@ !BmGos^}_|bOsWoWx?u?sW_Xb}uwu~@M\Bb@Ks^{Q{bOq_JYTPu{u~O}\Bu{wW?M^}upKWo]\Bu{wW?M^}u?sWo]_|u{wW@m^}upH

>  <Molecule Name>
BTM01041

>  <Molecule Name 2>
BTM01041

>  <InChI>
InChI=1S/C31H54O6S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36-29(32)25-23-26(30(2,3)4)28(37-38(33,34)35)27(24-25)31(5,6)7/h23-24H,8-22H2,1-7H3,(H,33,34,35)

>  <InChiKey>
AFYKCZVDKAUVEP-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C=C(C1OS(O)(=O)=O)C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H54O6S

>  <Major_Isotope_Mass>
554.36411

>  <ALogP>
-0.2361

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01041

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZYMWGXNIUZYRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C=C(C1O)C(C)(C)C)C(=O)OCCCCCCCCCCCCCCCC)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30(2,3)4)28(32)27(24-25)31(5,6)7/h23-24,32H,8-22H2,1-7H3

>  <Precursor_InChIKey>
NZYMWGXNIUZYRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
474.4072

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.6061 2.2569 0.0 0
M  V30 2 C 3.9091 1.5046 0.0 0
M  V30 3 C 3.9091 0.0 0.0 0
M  V30 4 C 5.2122 2.2569 0.0 0
M  V30 5 N 2.6061 -0.7523 0.0 0
M  V30 6 C 5.2122 -0.7523 0.0 0
M  V30 7 C 6.5152 1.5046 0.0 0
M  V30 8 C 1.303 0.0 0.0 0
M  V30 9 C 6.5152 0.0 0.0 0
M  V30 10 O 1.303 1.5046 0.0 0
M  V30 11 C 0.0 -0.7523 0.0 0
M  V30 12 Cl 7.8183 -0.7523 0.0 0
M  V30 13 C -1.303 0.0 0.0 0
M  V30 14 C 0.0 -2.2569 0.0 0
M  V30 15 C -2.6061 -0.7523 0.0 0
M  V30 16 C -1.303 -3.0092 0.0 0
M  V30 17 N -3.9091 0.0 0.0 0
M  V30 18 C -2.6061 -2.2569 0.0 0
M  V30 19 N -3.9091 1.5046 0.0 0
M  V30 20 C -3.9091 -3.0092 0.0 0
M  V30 21 C -5.2122 2.2569 0.0 0
M  V30 22 O -3.9091 -4.5139 0.0 0
M  V30 23 O -5.2122 -2.2569 0.0 0
M  V30 24 C -5.2122 3.7615 0.0 0
M  V30 25 C -6.5152 1.5046 0.0 0
M  V30 26 C -6.5152 -3.0092 0.0 0
M  V30 27 O -3.9091 4.5139 0.0 0
M  V30 28 C -6.5152 4.5139 0.0 0
M  V30 29 C -7.8183 2.2569 0.0 0
M  V30 30 C -6.5152 0.0 0.0 0
M  V30 31 C -3.9091 6.0185 0.0 0
M  V30 32 C -6.5152 6.0185 0.0 0
M  V30 33 C -7.8183 3.7615 0.0 0
M  V30 34 C -9.1213 1.5046 0.0 0
M  V30 35 C -7.8183 -0.7523 0.0 0
M  V30 36 O -5.0398 6.6946 0.0 0
M  V30 37 C -2.6061 6.7708 0.0 0
M  V30 38 O -5.5555 6.9227 0.0 0
M  V30 39 N -7.8183 6.7708 0.0 0
M  V30 40 C -9.1213 0.0 0.0 0
M  V30 41 C -5.2122 8.2755 0.0 0
M  V30 42 O -1.303 6.0185 0.0 0
M  V30 43 C -2.6061 8.2755 0.0 0
M  V30 44 C -9.1213 6.0185 0.0 0
M  V30 45 C -6.5152 9.0278 0.0 0
M  V30 46 C -3.9091 9.0278 0.0 0
M  V30 47 O -1.303 9.0278 0.0 0
M  V30 48 C -10.4244 6.7708 0.0 0
M  V30 49 C -9.1213 4.5139 0.0 0
M  V30 50 O -7.8183 8.2755 0.0 0
M  V30 51 O -6.5152 10.5324 0.0 0
M  V30 52 O -3.9091 10.5324 0.0 0
M  V30 53 O -10.4244 8.2755 0.0 0
M  V30 54 C -11.7275 6.0185 0.0 0
M  V30 55 C -10.4244 3.7615 0.0 0
M  V30 56 C -11.7275 9.0278 0.0 0
M  V30 57 C -11.7275 4.5139 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 28 33
M  V30 33 2 29 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 2 32 38
M  V30 38 1 32 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 1 39 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 1 43 47
M  V30 47 2 44 48
M  V30 48 1 44 49
M  V30 49 2 45 50
M  V30 50 1 45 51
M  V30 51 1 46 52
M  V30 52 1 48 53
M  V30 53 1 48 54
M  V30 54 2 49 55
M  V30 55 1 53 56
M  V30 56 2 54 57
M  V30 57 1 7 9
M  V30 58 1 16 18
M  V30 59 1 29 33
M  V30 60 2 35 40
M  V30 61 1 43 46
M  V30 62 1 55 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiwrCD@B@dfYJfelZYWXt|rpHcRHrJJIKQZYJYIQSJJYQIQSYSZYQQZJi`SrHxEGeVul^BBF`BFfB`J@ibjjAjB@B@HHh !BLxi~ICOUCHhsbcNJ_bPsuSNJCHhsbgxdCMTLb`rJ_bPLuPrJCHi~IGxdCMTsb`rJ_alsuWxd_bPLuW|lLxhLb`rJCHi~qCMUL}U~I@sULxi~F{LJCHi~ICMUluU~I@sU}DhsbcNJLxhLR`rJ_bPLuP

>  <Molecule Name>
BTM01042

>  <Molecule Name 2>
BTM01042

>  <InChI>
InChI=1S/C39H32Cl2N4O12/c1-54-28-10-6-5-9-25(28)42-36(50)23-15-18-7-3-4-8-21(18)29(33(23)56-39-32(48)30(46)31(47)34(57-39)37(51)52)45-44-26-16-19(11-13-22(26)38(53)55-2)35(49)43-27-17-20(40)12-14-24(27)41/h3-17,30-32,34,39,46-48H,1-2H3,(H,42,50)(H,43,49)(H,51,52)/b45-44+

>  <InChiKey>
KKSQIBXXCHQKFV-JQOKOOLQSA-N

>  <SMILES>
C(=O)(C1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2Cl)Cl)/N=N/C=3C4=C(C=CC=C4)C=C(C3OC5OC(C(O)C(O)C5O)C(O)=O)C(=O)NC6=CC=CC=C6OC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H32Cl2N4O12

>  <Major_Isotope_Mass>
818.139378

>  <ALogP>
6.3475

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01042

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MERWBGHMSXDWBM-YMZYAJTMSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2Cl)Cl)\N=N\C=3C4=C(C=CC=C4)C=C(C3O)C(=O)NC5=CC=CC=C5OC)OC

>  <Precursor_InChI>
InChI=1S/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,40H,1-2H3,(H,36,42)(H,37,41)/b39-38+

>  <Precursor_InChIKey>
MERWBGHMSXDWBM-YMZYAJTMSA-N

>  <Precursor_Major_Isotope_Mass>
642.1072

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 5.1961 1.5 0.0 0 CHG=1
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 0.866 -1.9999 0.0 0
M  V30 20 C -1.732 1.5 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 C 0.866 -3.0 0.0 0
M  V30 24 O -1.732 2.5 0.0 0
M  V30 25 C -2.598 1.0 0.0 0
M  V30 26 C 0.0 -3.4999 0.0 0
M  V30 27 C -2.598 3.0 0.0 0
M  V30 28 O -2.598 0.0 0.0 0
M  V30 29 C -3.4641 1.5 0.0 0
M  V30 30 C -2.598 4.0 0.0 0
M  V30 31 C -3.4641 2.5 0.0 0
M  V30 32 O -4.3301 1.0 0.0 0
M  V30 33 O -1.732 4.5 0.0 0
M  V30 34 O -3.4641 4.5 0.0 0
M  V30 35 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8 CFG=2
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 18 21
M  V30 37 2 23 26
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elV\IHDBNIMCONmo`XTPHbRSNrJJIIKQPqQIISYSSJI`RHijXyzBAJXHB@hjjZ@`HFH !Bu{wW@gx?_`CW_]]}b@I~Owx?_`BHo]^}upJH@m^}_`A~@Hb}upJH@h`Bb@HwoWz@bKwW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM01043

>  <Molecule Name 2>
BTM01043

>  <InChI>
InChI=1S/C22H18ClN3O9/c23-13-9-11(26(32)33)6-7-14(13)24-25-16-12-4-2-1-3-10(12)5-8-15(16)34-22-19(29)17(27)18(28)20(35-22)21(30)31/h1-9,17-20,22,27-29H,(H,30,31)/b25-24+

>  <InChiKey>
LWKBTNGZTXMMFF-OCOZRVBESA-N

>  <SMILES>
C12=C(C=CC=C1)C=CC(=C2N=NC3=CC=C(C=C3Cl)[N+]([O-])=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18ClN3O9

>  <Major_Isotope_Mass>
503.073157

>  <ALogP>
4.2938

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01043

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLTMWFMRJZDFFD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C=CC(=C2N=NC3=CC=C(C=C3Cl)[N+]([O-])=O)O

>  <Precursor_InChI>
InChI=1S/C16H10ClN3O3/c17-13-9-11(20(22)23)6-7-14(13)18-19-16-12-4-2-1-3-10(12)5-8-15(16)21/h1-9,21H

>  <Precursor_InChIKey>
XLTMWFMRJZDFFD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.041

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 3.7499 0.0 0
M  V30 2 C 15.5884 2.25 0.0 0
M  V30 3 C 14.2894 1.5 0.0 0
M  V30 4 C 16.8874 1.4999 0.0 0
M  V30 5 C 12.9903 2.25 0.0 0
M  V30 6 C 14.2894 0.0 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 C 18.1865 2.2499 0.0 0
M  V30 9 O 12.9903 3.75 0.0 0
M  V30 10 C 11.6913 1.5 0.0 0
M  V30 11 C 12.9903 -0.7499 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 19.4855 1.4999 0.0 0
M  V30 14 C 11.6913 4.5 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 11.6913 6.0 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 O 10.3923 -0.75 0.0 0
M  V30 20 C 10.3923 6.75 0.0 0
M  V30 21 O 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 4.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 10.3923 8.25 0.0 0
M  V30 25 C 9.0932 6.0 0.0 0
M  V30 26 O 7.7942 3.75 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 O 11.6913 9.0 0.0 0
M  V30 29 O 9.0932 9.0 0.0 0
M  V30 30 O 7.7942 6.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 11 15
M  V30 37 1 13 16
M  V30 38 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVPI@@@A@dbimcklbbbbbRRvbrbTrTVjRRcagePsPA@DEUUUMUUA@@@ !BUsvW?Gy__dAWOU\}rKuH@i_|e?q~Wwy__dAWO\b}U?sH@i_|_dCHOWx@UsvW?L`BrOrW?I^}_dA~PE\}e?qWOY_|UsvW?@

>  <Molecule Name>
BTM01044

>  <Molecule Name 2>
BTM01044

>  <InChI>
InChI=1S/C27H34O9/c1-2-3-4-5-6-10-15-34-18-13-14-19(21(28)17-11-8-7-9-12-17)20(16-18)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h7-9,11-14,16,22-25,27,29-31H,2-6,10,15H2,1H3,(H,32,33)

>  <InChiKey>
BFAJNDPFTWDMDC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=C(C=C1)OCCCCCCCC)OC2OC(C(O)C(O)C2O)C(O)=O)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34O9

>  <Major_Isotope_Mass>
502.220283

>  <ALogP>
-0.6192

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01044

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=C(C=C1)OCCCCCCCC)O)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

>  <Precursor_InChIKey>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.1881

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -2.25 0.0 0
M  V30 2 O 14.0884 -2.2499 0.0 0
M  V30 3 O 17.0884 -2.25 0.0 0
M  V30 4 O 15.5884 -0.75 0.0 0
M  V30 5 O 15.5884 -3.75 0.0 0
M  V30 6 C 14.2894 0.0 0.0 0
M  V30 7 C 14.2894 1.5 0.0 0
M  V30 8 C 12.9903 -0.7499 0.0 0
M  V30 9 C 15.5884 2.25 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 0.0 0.0 0
M  V30 12 O 16.8874 1.4999 0.0 0
M  V30 13 C 15.5884 3.75 0.0 0
M  V30 14 C 11.6913 1.5 0.0 0
M  V30 15 O 10.3923 -0.75 0.0 0
M  V30 16 C 16.8874 4.4999 0.0 0
M  V30 17 C 14.2894 4.5 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 16.8874 5.9999 0.0 0
M  V30 20 C 14.2894 6.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 15.5884 6.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 11 14
M  V30 29 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@r@HHpSS`AFRRGQQJIZYIKYIIUluVhHFHHHjj@@@ !Bu@^KA{]||GrwoWy?m{spo[^}m{wp_Gy?m{rw_K^}|KvwoWy?_g~w_OB}m{vw_K^}mwrwo[]|

>  <Molecule Name>
BTM01045

>  <Molecule Name 2>
BTM01045

>  <InChI>
InChI=1S/C21H26O6S/c1-2-3-4-5-6-10-15-26-18-13-14-19(20(16-18)27-28(23,24)25)21(22)17-11-8-7-9-12-17/h7-9,11-14,16H,2-6,10,15H2,1H3,(H,23,24,25)

>  <InChiKey>
MULUIQWXUUVERH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=C(C=C1)OCCCCCCCC)OS(O)(=O)=O)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26O6S

>  <Major_Isotope_Mass>
406.14501

>  <ALogP>
0.7902

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01045

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=C(C=C1)OCCCCCCCC)O)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3

>  <Precursor_InChIKey>
QUAMTGJKVDWJEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.1881

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2494 4.3385 0.0 0
M  V30 2 C 5.234 3.7773 0.0 0
M  V30 3 N 6.5426 4.5328 0.0 0
M  V30 4 C 5.234 2.2664 0.0 0
M  V30 5 C 7.8511 3.7773 0.0 0
M  V30 6 C 3.9255 1.5109 0.0 0
M  V30 7 C 6.5426 1.5109 0.0 0
M  V30 8 C 9.1596 4.5328 0.0 0
M  V30 9 C 7.8511 2.2664 0.0 0
M  V30 10 O 2.617 2.2664 0.0 0
M  V30 11 C 3.9255 0.0 0.0 0
M  V30 12 C 6.5426 0.0 0.0 0
M  V30 13 O 9.1596 6.0438 0.0 0
M  V30 14 C 10.4681 3.7773 0.0 0
M  V30 15 C 9.1596 1.5109 0.0 0
M  V30 16 C 2.617 3.7773 0.0 0
M  V30 17 N 2.617 -0.7554 0.0 0
M  V30 18 C 5.234 -0.7554 0.0 0
M  V30 19 C 7.8511 -0.7554 0.0 0
M  V30 20 C 10.4681 6.7992 0.0 0
M  V30 21 C 10.4681 2.2664 0.0 0
M  V30 22 O 3.7636 4.63 0.0 0
M  V30 23 C 1.3085 4.5328 0.0 0
M  V30 24 N 1.3085 0.0 0.0 0
M  V30 25 C 5.234 -2.2664 0.0 0
M  V30 26 C 7.8511 -2.2664 0.0 0
M  V30 27 C 11.7767 6.0438 0.0 0
M  V30 28 C 3.9255 6.0438 0.0 0
M  V30 29 O 0.0 3.7773 0.0 0
M  V30 30 C 1.3085 6.0438 0.0 0
M  V30 31 C 0.0 -0.7554 0.0 0
M  V30 32 C 6.5426 -3.0219 0.0 0
M  V30 33 C 5.234 6.7992 0.0 0
M  V30 34 C 2.617 6.7992 0.0 0
M  V30 35 O 0.0 6.7992 0.0 0
M  V30 36 C -1.3085 0.0 0.0 0
M  V30 37 C 0.0 -2.2664 0.0 0
M  V30 38 O 6.5426 6.0438 0.0 0
M  V30 39 O 5.234 8.3102 0.0 0
M  V30 40 O 2.617 8.3102 0.0 0
M  V30 41 C -2.617 -0.7554 0.0 0
M  V30 42 C -1.3085 -3.0219 0.0 0
M  V30 43 C -2.617 -2.2664 0.0 0
M  V30 44 C -3.9255 -3.0219 0.0 0
M  V30 45 O -5.234 -2.2664 0.0 0
M  V30 46 N -3.9255 -4.5328 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24 CFG=2
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 2 37 42
M  V30 42 2 41 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 12 18
M  V30 47 1 15 21
M  V30 48 2 26 32
M  V30 49 1 30 34
M  V30 50 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egTrE@@D@nkPICJcdZV^S\bbTTTRbRbRtRRrbQfTtVUrfdSaTwutLjkT@PPTDTaUQTCPDpD@PMP !B_dp|z`OjOJU~S@Ne_eL|zcsj@~hCz`NeOBT|iWyLt\pCiPNe_eL|zhOjoNicI`Oj@~h|iWyLOBU~CMGL@zTCFksjONkBLfLfCUu~@GyLt\sQsFLft\qcIlHr

>  <Molecule Name>
BTM01046

>  <Molecule Name 2>
BTM01046

>  <InChI>
InChI=1S/C32H30N4O10/c1-2-44-22-10-6-5-9-21(22)34-30(41)20-15-17-7-3-4-8-19(17)23(36-35-18-13-11-16(12-14-18)29(33)40)27(20)45-32-26(39)24(37)25(38)28(46-32)31(42)43/h3-15,24-26,28,32,37-39H,2H2,1H3,(H2,33,40)(H,34,41)(H,42,43)/b36-35+

>  <InChiKey>
GPDQVBTXIJHKLQ-ULDVOPSXSA-N

>  <SMILES>
C12=C(C=CC=C1)C(=C(C(=C2)C(=O)NC3=C(C=CC=C3)OCC)OC4OC(C(O)C(O)C4O)C(O)=O)N=NC5=CC=C(C=C5)C(=O)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H30N4O10

>  <Major_Isotope_Mass>
630.196193

>  <ALogP>
3.5981

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01046

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BGVYDWVAGZBEMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C(=C(C(=C2)C(=O)NC3=C(C=CC=C3)OCC)O)N=NC4=CC=C(C=C4)C(=O)N

>  <Precursor_InChI>
InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)

>  <Precursor_InChIKey>
BGVYDWVAGZBEMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
454.1641

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 N -3.5211 1.5877 0.0 0
M  V30 21 N -5.1391 1.5877 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -3.8301 2.5388 0.0 0
M  V30 24 C -4.8301 2.5388 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -3.3301 3.4048 0.0 0
M  V30 27 C -5.3301 3.4048 0.0 0
M  V30 28 C -3.8301 4.2708 0.0 0
M  V30 29 C -4.8301 4.2708 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 9 11
M  V30 30 1 19 22
M  V30 31 1 23 24
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`\N@@@lb`DBNIMKDfyYm^yYuWQEDjfnmcfjjjhHJEjVJ@@@ !BO{z}U}tH_Hc_omwpo]\}BKqHw{x?omtHwPb|lK}^@Gx}bCvHKA`lIw?~XBU`FcvHbOrHOX`}bOp

>  <Molecule Name>
BTM01047

>  <Molecule Name 2>
BTM01047

>  <InChI>
InChI=1S/C19H19N3O7/c1-9-6-7-13(12(8-9)22-20-10-4-2-3-5-11(10)21-22)28-19-16(25)14(23)15(24)17(29-19)18(26)27/h2-8,14-17,19,23-25H,1H3,(H,26,27)

>  <InChiKey>
ITFABNLLZXUIIG-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1)C)N3N=C4C(=N3)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H19N3O7

>  <Major_Isotope_Mass>
401.1223

>  <ALogP>
1.7162

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01047

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCPKSFINULVDNX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

>  <Precursor_InChIKey>
MCPKSFINULVDNX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.0902

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 N -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 N -0.0855 2.3816 0.0 0
M  V30 13 N -2.5125 2.3816 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -0.549 3.8082 0.0 0
M  V30 16 C -2.049 3.8082 0.0 0
M  V30 17 C -3.8971 -2.9999 0.0 0
M  V30 18 C 0.2009 5.1073 0.0 0
M  V30 19 C -2.799 5.1073 0.0 0
M  V30 20 C -0.549 6.4063 0.0 0
M  V30 21 C -2.049 6.4063 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 11 14
M  V30 22 1 15 16
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fj}pR@AZMAFB@BLddNbbTVRRrUYwleVhHJEjTh@@ !BAwM{MKqH`c_]BKrpoux@_cvHOX`lFBpg_?y`IV@ZOXbH?H`}bCvH?@

>  <Molecule Name>
BTM01048

>  <Molecule Name 2>
BTM01048

>  <InChI>
InChI=1S/C13H11N3O4S/c1-9-6-7-13(20-21(17,18)19)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8H,1H3,(H,17,18,19)

>  <InChiKey>
JVYJRKHHWKRNRD-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1)C)N2N=C3C(=N2)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H11N3O4S

>  <Major_Isotope_Mass>
305.047027

>  <ALogP>
3.1256

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01048

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCPKSFINULVDNX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

>  <Precursor_InChIKey>
MCPKSFINULVDNX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.0902

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 N -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmqH@G^rAANRuYITfyYm^udRhyZjjj`BJ@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}Mwpw_Gx@M{twoP

>  <Molecule Name>
BTM01049

>  <Molecule Name 2>
BTM01049

>  <InChI>
InChI=1S/C9H11N3O9/c13-1-2(14)4(5(16)17)20-6(3(1)15)21-9-11-7(18)10-8(19)12-9/h1-4,6,13-15H,(H,16,17)(H2,10,11,12,18,19)

>  <InChiKey>
JWGPQHUQGLJKNU-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(N=C1O)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11N3O9

>  <Major_Isotope_Mass>
305.049529

>  <ALogP>
-1.0957

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01049

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFSLODLOARCGLH-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(N=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

>  <Precursor_InChIKey>
ZFSLODLOARCGLH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
129.0174

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0 CHG=1
M  V30 2 C 29.8778 0.0 0.0 0
M  V30 3 C 27.2798 0.0 0.0 0
M  V30 4 C 28.5788 -2.2499 0.0 0
M  V30 5 C 31.1769 -0.75 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 32.4759 0.0 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 O 32.4759 1.4999 0.0 0
M  V30 10 O 33.7749 -0.75 0.0 0
M  V30 11 O 24.6817 1.5 0.0 0
M  V30 12 O 23.3826 -0.75 0.0 0
M  V30 13 C 35.074 0.0 0.0 0
M  V30 14 C 22.0836 0.0 0.0 0
M  V30 15 C 36.373 -0.75 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 37.6721 0.0 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 C 38.9711 -0.75 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 40.2701 0.0 0.0 0
M  V30 22 C 16.8874 0.0 0.0 0
M  V30 23 C 41.5692 -0.75 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 42.8682 0.0 0.0 0
M  V30 26 C 14.2894 0.0 0.0 0
M  V30 27 C 44.1672 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 45.4663 0.0 0.0 0
M  V30 30 C 11.6913 0.0 0.0 0
M  V30 31 C 46.7653 -0.75 0.0 0
M  V30 32 C 10.3923 -0.75 0.0 0
M  V30 33 C 48.0644 0.0 0.0 0
M  V30 34 C 9.0932 0.0 0.0 0
M  V30 35 C 49.3634 -0.75 0.0 0
M  V30 36 C 7.7942 -0.75 0.0 0
M  V30 37 C 50.6624 0.0 0.0 0
M  V30 38 C 6.4951 0.0 0.0 0
M  V30 39 C 51.9615 -0.75 0.0 0
M  V30 40 C 5.1961 -0.75 0.0 0
M  V30 41 C 53.2605 0.0 0.0 0
M  V30 42 C 3.8971 0.0 0.0 0
M  V30 43 C 54.5596 -0.75 0.0 0
M  V30 44 C 2.598 -0.75 0.0 0
M  V30 45 C 55.8586 0.0 0.0 0
M  V30 46 C 1.299 0.0 0.0 0
M  V30 47 C 57.1576 -0.75 0.0 0
M  V30 48 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PBHHAIEM@@`BTjWV[uUUUUUUUUUUVjjYjjjjjjjjjjjj`@@ !Bu?rH?Gx?uwvH_]_|bOq~@M]}_`BH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_P

>  <Molecule Name>
BTM01050

>  <Molecule Name 2>
BTM01050

>  <InChI>
InChI=1S/C43H85O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46-42(44)36-40-48(3)41-37-43(45)47-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-41H2,1-3H3/q+1

>  <InChiKey>
YNNCUVRHJYPLEK-UHFFFAOYSA-N

>  <SMILES>
C(CC[S+](CCC(OCCCCCCCCCCCCCCCCCC)=O)C)(OCCCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H85O4S

>  <Major_Isotope_Mass>
697.616857

>  <ALogP>
-9.0773

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01050

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWWSSIYVTQUJQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCSCCC(OCCCCCCCCCCCCCCCCCC)=O)(OCCCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

>  <Precursor_InChIKey>
PWWSSIYVTQUJQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
682.5933

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 2.598 0.9999 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 3.4641 2.4999 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmaH@O@PSdmVKUInV[WvUQJZjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|uwpwOS\}

>  <Molecule Name>
BTM01051

>  <Molecule Name 2>
BTM01051

>  <InChI>
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15)3-6-21-12-9(18)7(16)8(17)10(22-12)11(19)20/h7-10,12,14-18H,1-6H2,(H,19,20)

>  <InChiKey>
XMHWUJVMQDIKGI-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CCO)CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H23NO9

>  <Major_Isotope_Mass>
325.137281

>  <ALogP>
-2.9428

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01051

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

>  <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.1051

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -3.9999 0.0 0
M  V30 2 C 4.3301 -2.9999 0.0 0
M  V30 3 O 5.1961 -2.4999 0.0 0
M  V30 4 C 3.4641 -2.5 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -3.0 0.0 0
M  V30 7 C 2.598 -1.0 0.0 0
M  V30 8 O 2.598 -4.0 0.0 0
M  V30 9 C 1.732 -2.4999 0.0 0
M  V30 10 N 2.598 0.0 0.0 0 CHG=1
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 0.866 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 -1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 5.1961 -0.5 0.0 0
M  V30 21 O 3.4641 2.5 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmaHDI@PSfoYKVTiMrs[SkjISUUUUUUT@@ !B_c~Ho]]}upI~O}^}bGwWo]_|_c}~Owx@eR}_Em]}u?q_JYTP_`BUKu|V

>  <Molecule Name>
BTM01052

>  <Molecule Name 2>
BTM01052

>  <InChI>
InChI=1S/C12H23NO9/c14-4-1-13(2-5-15,3-6-16)11-9(19)7(17)8(18)10(22-11)12(20)21/h7-11,14-19H,1-6H2/p+1

>  <InChiKey>
ZPRQHBJSTLTABQ-UHFFFAOYSA-O

>  <SMILES>
OCC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24NO9

>  <Major_Isotope_Mass>
326.145106

>  <ALogP>
-4.7061

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01052

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

>  <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.1051

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 3.4641 2.4999 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnF`NaLH{@HrRPyJIIKUUUP@@ !B|wbt^M]}bGwW?M]}u?sW_Wx@u?sW?M]}_`@

>  <Molecule Name>
BTM01053

>  <Molecule Name 2>
BTM01053

>  <InChI>
InChI=1S/C6H15NO6S/c8-4-1-7(2-5-9)3-6-13-14(10,11)12/h8-9H,1-6H2,(H,10,11,12)

>  <InChiKey>
XQQZCNFOEHHUKB-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CCO)CCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H15NO6S

>  <Major_Isotope_Mass>
229.062008

>  <ALogP>
-1.3469

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01053

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

>  <Precursor_InChIKey>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.1051

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01054

>  <Molecule Name 2>
BTM01054

>  <InChI>
InChI=1S/C24H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h19-22,24,26-28H,2-17H2,1H3,(H,29,30)

>  <InChiKey>
KQDLQSOSFHCCPO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O8

>  <Major_Isotope_Mass>
460.303618

>  <ALogP>
-6.2759

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01054

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2715

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjjjjh@@ !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM01055

>  <Molecule Name 2>
BTM01055

>  <InChI>
InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)

>  <InChiKey>
UEYROBDNFIWNST-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H39NO3

>  <Major_Isotope_Mass>
341.292994

>  <ALogP>
-5.3103

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01055

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
QIQXTHQIDYTFRH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2715

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.467 -0.9999 0.0 0
M  V30 2 C 8.467 -0.9999 0.0 0
M  V30 3 N 7.8792 -0.1909 0.0 0
M  V30 4 N 7.8792 -1.809 0.0 0
M  V30 5 C 6.9282 -0.4999 0.0 0
M  V30 6 C 6.9282 -1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 N 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 N 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 N 0.866 0.0 0.0 0
M  V30 18 O 3.4641 1.4999 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -0.866 1.0 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O -1.732 1.5 0.0 0
M  V30 27 O 0.0 1.5 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 C 0.0 2.5 0.0 0
M  V30 30 O 0.866 2.9999 0.0 0
M  V30 31 C -0.866 3.0 0.0 0
M  V30 32 C 0.866 3.9999 0.0 0
M  V30 33 O -1.732 2.5 0.0 0
M  V30 34 C -0.866 4.0 0.0 0
M  V30 35 C 1.732 4.4999 0.0 0
M  V30 36 C 0.0 4.5 0.0 0
M  V30 37 O -1.732 4.5 0.0 0
M  V30 38 O 2.598 3.9999 0.0 0
M  V30 39 O 1.732 5.4999 0.0 0
M  V30 40 O 0.0 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17 CFG=2
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 2 5 6
M  V30 41 1 9 10
M  V30 42 1 25 28
M  V30 43 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]ZM@@DLEG@`CHiek`RZV^\bbRRRrfbTQbbTQtRbfTQE@d`vtNKU@EMRtDCEUUSPD@@@ !B@GxlfBsGXJU`zh`BbKvHoXc|bOrHoWx?bOq~@Hb}bOq~Oxc|_`AH`c\BRGv~PMx@?c~H@i_|RGwp@o{_bGwWoPc}bOs~wwx?o`BH_Xa}

>  <Molecule Name>
BTM01056

>  <Molecule Name 2>
BTM01056

>  <InChI>
InChI=1S/C24H23N5O11/c1-9(30)15(20(34)25-10-6-7-13-14(8-10)27-24(38)26-13)29-28-12-5-3-2-4-11(12)22(37)40-23-18(33)16(31)17(32)19(39-23)21(35)36/h2-8,15-19,23,31-33H,1H3,(H,25,34)(H,35,36)(H2,26,27,38)

>  <InChiKey>
DRBUCMRXYMMSQX-UHFFFAOYSA-N

>  <SMILES>
CC(=O)C(N=NC1=CC=CC=C1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C(=O)NC3=CC=4NC(=O)NC4C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H23N5O11

>  <Major_Isotope_Mass>
557.139407

>  <ALogP>
0.7278

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01056

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMFWVWDPPIWORA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC2=CC=3NC(=O)NC3C=C2

>  <Precursor_InChI>
InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)

>  <Precursor_InChIKey>
YMFWVWDPPIWORA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
381.1073

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.467 -0.9999 0.0 0
M  V30 2 C 8.467 -0.9999 0.0 0
M  V30 3 N 7.8792 -0.1909 0.0 0
M  V30 4 N 7.8792 -1.809 0.0 0
M  V30 5 C 6.9282 -0.4999 0.0 0
M  V30 6 C 6.9282 -1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 N 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0 CFG=1
M  V30 15 N 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 N 0.866 0.0 0.0 0
M  V30 18 O 3.4641 1.4999 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -0.866 1.0 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O -1.732 1.5 0.0 0
M  V30 27 N 0.0 1.5 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 C 0.0 2.5 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 O 1.732 2.4999 0.0 0
M  V30 32 O 0.866 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 2 15 17 CFG=2
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 5 6
M  V30 33 1 9 10
M  V30 34 1 25 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TVF@@DLEG@e`CHigolbbRRRrfbTQbbTQraE@d`vsU@EMRtDCELAAXP@@ !B@GxlfBsGXJU`zhc|bKvHoX`BbOrHoWx?bOq~@Hb}bOq~Oxc|_`AH`c\BRGv~PMx@?c~H?I_|RGvH?Kx@RGt

>  <Molecule Name>
BTM01057

>  <Molecule Name 2>
BTM01057

>  <InChI>
InChI=1S/C20H18N6O6/c1-10(27)17(19(31)22-11-6-7-14-15(8-11)24-20(32)23-14)26-25-13-5-3-2-4-12(13)18(30)21-9-16(28)29/h2-8,17H,9H2,1H3,(H,21,30)(H,22,31)(H,28,29)(H2,23,24,32)

>  <InChiKey>
ZRPSTKVHFGDVCZ-UHFFFAOYSA-N

>  <SMILES>
CC(=O)C(N=NC1=CC=CC=C1C(=O)NCC(O)=O)C(=O)NC2=CC=3NC(=O)NC3C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18N6O6

>  <Major_Isotope_Mass>
438.128782

>  <ALogP>
1.6934

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01057

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YMFWVWDPPIWORA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)C(N=NC1=CC=CC=C1C(O)=O)C(=O)NC2=CC=3NC(=O)NC3C=C2

>  <Precursor_InChI>
InChI=1S/C18H15N5O5/c1-9(24)15(23-22-12-5-3-2-4-11(12)17(26)27)16(25)19-10-6-7-13-14(8-10)21-18(28)20-13/h2-8,15H,1H3,(H,19,25)(H,26,27)(H2,20,21,28)

>  <Precursor_InChIKey>
YMFWVWDPPIWORA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
381.1073

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 -2.0 0.0 0
M  V30 2 C 13.8564 -1.5 0.0 0
M  V30 3 C 13.8564 -0.5 0.0 0
M  V30 4 C 13.8564 0.4999 0.0 0
M  V30 5 C 14.7224 0.0 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 Cl 12.9903 0.9999 0.0 0
M  V30 8 O 15.5884 -0.5 0.0 0
M  V30 9 O 12.1243 -0.5 0.0 0
M  V30 10 P 16.4544 0.0 0.0 0
M  V30 11 P 11.2583 0.0 0.0 0
M  V30 12 O 16.4544 -1.0 0.0 0
M  V30 13 O 17.3205 -0.5 0.0 0
M  V30 14 O 16.4544 0.9999 0.0 0
M  V30 15 O 11.2583 -1.0 0.0 0
M  V30 16 O 11.2583 1.0 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 1.5 0.0 0
M  V30 20 C 12.1243 1.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 C 17.3205 2.4999 0.0 0
M  V30 24 C 12.1243 2.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 Cl 19.9185 0.0 0.0 0
M  V30 27 Cl 18.1865 2.9999 0.0 0
M  V30 28 Cl 12.9903 3.0 0.0 0
M  V30 29 S 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 N 5.1961 -0.5 0.0 0
M  V30 33 C 6.0621 1.0 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 O 5.1961 1.5 0.0 0
M  V30 36 N 6.9282 1.5 0.0 0
M  V30 37 O 4.3301 1.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 6.9282 2.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 7.7942 3.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 O 8.6602 2.5 0.0 0
M  V30 44 O 7.7942 4.0 0.0 0
M  V30 45 N 1.732 -1.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 O 0.866 1.0 0.0 0
M  V30 48 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 42 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\GA@OlS^AMCKGO@dRU]W_PHabHd|EOBZHVbMh`xHrIRIKIRJSKIIIIJiQJJ[IJJVUUUSSUUUUUULuTuL@@@ !BPAZt^{QxuwvH_YTPupJH@m]}bGvt^}_||wnt^?M{bOsW_U|Vrb~H_]_||wos^xc|uwu_ElhobGvH?Ha}bOq~Oxa}bGwW_Wx?b@I~Oxa}uwvH?M_|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM01058

>  <Molecule Name 2>
BTM01058

>  <InChI>
InChI=1S/C23H40Cl5N3O14P2S/c24-3-6-40-46(38,41-7-4-25)44-15-23(13-27,14-28)16-45-47(39,42-8-5-26)43-9-10-48-12-18(21(35)30-11-20(33)34)31-19(32)2-1-17(29)22(36)37/h17-18H,1-16,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
CPERBJADOJSWST-UHFFFAOYSA-N

>  <SMILES>
P(=O)(OCCCl)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H40Cl5N3O14P2S

>  <Major_Isotope_Mass>
851.014886

>  <ALogP>
0.6274

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01058

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(=O)(OCCCl)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl

>  <Precursor_InChI>
InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2

>  <Precursor_InChIKey>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
579.9077

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 2.2499 0.0 0
M  V30 2 C 15.5884 0.75 0.0 0
M  V30 3 C 14.2894 0.0 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 C 15.5884 -0.75 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 S 12.9903 -2.25 0.0 0
M  V30 8 O 16.8874 0.0 0.0 0
M  V30 9 O 12.9903 2.25 0.0 0
M  V30 10 C 11.6913 -3.0 0.0 0
M  V30 11 P 18.1865 -0.75 0.0 0
M  V30 12 P 12.9903 3.75 0.0 0
M  V30 13 C 11.6913 -4.4999 0.0 0
M  V30 14 O 19.4855 -1.5 0.0 0
M  V30 15 O 19.4855 0.0 0.0 0
M  V30 16 O 18.1865 -2.25 0.0 0
M  V30 17 O 11.6913 3.0 0.0 0
M  V30 18 O 11.6913 4.5 0.0 0
M  V30 19 O 14.2894 4.5 0.0 0
M  V30 20 N 10.3923 -5.25 0.0 0
M  V30 21 C 12.9903 -5.25 0.0 0
M  V30 22 C 20.7846 -0.75 0.0 0
M  V30 23 C 19.4855 -3.0 0.0 0
M  V30 24 C 10.3923 3.75 0.0 0
M  V30 25 C 15.5884 3.75 0.0 0
M  V30 26 C 10.3923 -6.75 0.0 0
M  V30 27 O 12.9903 -6.75 0.0 0
M  V30 28 N 14.2894 -4.5 0.0 0
M  V30 29 C 22.0836 0.0 0.0 0
M  V30 30 C 19.4855 -4.5 0.0 0
M  V30 31 C 9.0932 4.4999 0.0 0
M  V30 32 C 16.8874 4.5 0.0 0
M  V30 33 O 11.6913 -7.5 0.0 0
M  V30 34 C 9.0932 -7.4999 0.0 0
M  V30 35 C 15.5884 -5.25 0.0 0
M  V30 36 Cl 23.3826 -0.75 0.0 0
M  V30 37 Cl 20.7846 -5.25 0.0 0
M  V30 38 Cl 7.7942 3.75 0.0 0
M  V30 39 Cl 18.1865 3.75 0.0 0
M  V30 40 C 9.0932 -8.9999 0.0 0
M  V30 41 C 16.8874 -4.5 0.0 0
M  V30 42 C 7.7942 -9.7499 0.0 0
M  V30 43 O 16.8874 -3.0 0.0 0
M  V30 44 O 18.1865 -5.25 0.0 0
M  V30 45 N 6.4951 -8.9999 0.0 0
M  V30 46 C 7.7942 -11.2499 0.0 0
M  V30 47 O 9.0932 -12.0 0.0 0
M  V30 48 O 6.4951 -11.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 2 26 33
M  V30 33 1 26 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 31 38
M  V30 38 1 32 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 42 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\GA@Lmc^AKGO@hde`U]W_PHa`HT|MOCFHIbJXafHrIRIIIIRJQSKIJIIJYIKIjJVUUUUMMUUSUSUUTuL@@@ !BWrgs^M\Bb@Ks^wx@bGwJK}_|bOss^wx@|wbH_[QxuwwJK?MxupJH@h`BPBgs^u|iuwvH_Wx@bGvt^LhoeR}~O}\BupJH@d@i|wm_J]]}_`CW@h`BupI~@M]}_c?W?@

>  <Molecule Name>
BTM01059

>  <Molecule Name 2>
BTM01059

>  <InChI>
InChI=1S/C23H40Cl5N3O14P2S/c24-3-7-40-46(38,41-8-4-25)44-14-23(13-28,15-45-47(39,42-9-5-26)43-10-6-27)16-48-12-18(21(35)30-11-20(33)34)31-19(32)2-1-17(29)22(36)37/h17-18H,1-16,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
QSSGXCYKUVJTGE-UHFFFAOYSA-N

>  <SMILES>
P(=O)(OCCCl)(OCCCl)OCC(CCl)(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)COP(=O)(OCCCl)OCCCl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H40Cl5N3O14P2S

>  <Major_Isotope_Mass>
851.014886

>  <ALogP>
0.6274

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01059

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(=O)(OCCCl)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl

>  <Precursor_InChI>
InChI=1S/C13H24Cl6O8P2/c14-1-5-22-28(20,23-6-2-15)26-11-13(9-18,10-19)12-27-29(21,24-7-3-16)25-8-4-17/h1-12H2

>  <Precursor_InChIKey>
ZGHUDSLVQAGWEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
579.9077

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 0.0 0.0 0
M  V30 21 N -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmXp@IN|gIPHIsUdfyYm^udRhiZjjj`@j@@@ !BEstW@gz_JCtWOWz_EpI~gr`}EstWOR`B_i}^@OA]jHJh`hc]?l@hoP

>  <Molecule Name>
BTM01060

>  <Molecule Name 2>
BTM01060

>  <InChI>
InChI=1S/C9H14N6O6/c10-7-13-8(11)15-9(14-7)12-5-3(18)1(16)2(17)4(21-5)6(19)20/h1-5,16-18H,(H,19,20)(H5,10,11,12,13,14,15)

>  <InChiKey>
HKPJGEPFNNIIIZ-UHFFFAOYSA-N

>  <SMILES>
N(C1=NC(=NC(=N1)N)N)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N6O6

>  <Major_Isotope_Mass>
302.097482

>  <ALogP>
-2.6044

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01060

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDSHMPZPIAZGSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=NC(=NC(=N1)N)N

>  <Precursor_InChI>
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

>  <Precursor_InChIKey>
JDSHMPZPIAZGSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0653

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.4017 7.7119 0.0 0
M  V30 2 C 4.6511 6.4118 0.0 0
M  V30 3 C 5.4017 5.1116 0.0 0
M  V30 4 C 3.1498 6.4118 0.0 0
M  V30 5 C 4.6511 3.8115 0.0 0
M  V30 6 C 2.3991 5.1116 0.0 0
M  V30 7 N 5.115 2.3837 0.0 0
M  V30 8 C 3.1498 3.8115 0.0 0
M  V30 9 N 3.9004 1.5012 0.0 0
M  V30 10 N 2.6858 2.3837 0.0 0
M  V30 11 C 3.9004 0.0 0.0 0
M  V30 12 C 2.6003 -0.7506 0.0 0
M  V30 13 C 5.2006 -0.7506 0.0 0
M  V30 14 O 1.3001 0.0 0.0 0
M  V30 15 C 2.6003 -2.2519 0.0 0
M  V30 16 C 5.2006 -2.2519 0.0 0
M  V30 17 C 0.0 -0.7506 0.0 0
M  V30 18 C 3.9004 -3.0025 0.0 0
M  V30 19 C 1.3001 -3.0025 0.0 0
M  V30 20 C 6.5007 -3.0025 0.0 0
M  V30 21 O 0.0 -2.2519 0.0 0
M  V30 22 C -1.3001 0.0 0.0 0
M  V30 23 C 2.0507 -4.3027 0.0 0
M  V30 24 C 0.0 -3.7532 0.0 0
M  V30 25 C 0.65 -1.7024 0.0 0
M  V30 26 C -1.3001 -3.0025 0.0 0
M  V30 27 O -1.3001 1.5012 0.0 0
M  V30 28 C -2.6003 -0.7506 0.0 0
M  V30 29 C -1.3001 -4.5038 0.0 0
M  V30 30 C -2.6003 -2.2519 0.0 0
M  V30 31 O -3.9004 0.0 0.0 0
M  V30 32 O 0.0 -5.2545 0.0 0
M  V30 33 O -2.6003 -5.2545 0.0 0
M  V30 34 O -3.9004 -3.0025 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 8
M  V30 35 1 9 10
M  V30 36 1 16 18
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZ\NH@FAIKBego`XPHcHhdidmEDeDiiLiYeEQpIIyEm]MKSAAEUUUTuQ@@@ !BMwpwoWx@Mwpw_N|e_`BSFN|ZOwz}BKtw_@b?_k}~oPb}M{tHoS]?_`JHOwxi`NCJoX`@_gwpOw{|b@HHOS^}bKvH

>  <Molecule Name>
BTM01061

>  <Molecule Name 2>
BTM01061

>  <InChI>
InChI=1S/C23H26ClN3O7/c1-10-7-12(23(2,3)4)19(33-22-18(30)16(28)17(29)20(34-22)21(31)32)15(8-10)27-25-13-6-5-11(24)9-14(13)26-27/h5-9,16-18,20,22,28-30H,1-4H3,(H,31,32)

>  <InChiKey>
IVPYBEIHQPCXOH-UHFFFAOYSA-N

>  <SMILES>
N1(C=2C(=C(C=C(C2)C)C(C)(C)C)OC3OC(C(O)C(O)C3O)C(O)=O)N=C4C=CC(=CC4=N1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26ClN3O7

>  <Major_Isotope_Mass>
491.145928

>  <ALogP>
3.6988

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01061

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCWYEMOEOGEQAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C=2C(=C(C=C(C2)C)C(C)(C)C)O)N=C3C=CC(=CC3=N1)Cl

>  <Precursor_InChI>
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

>  <Precursor_InChIKey>
OCWYEMOEOGEQAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
315.1138

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.3988 7.7109 0.0 0
M  V30 2 C 3.1493 6.4109 0.0 0
M  V30 3 C 2.3988 5.1109 0.0 0
M  V30 4 C 4.6504 6.4109 0.0 0
M  V30 5 C 3.1493 3.8109 0.0 0
M  V30 6 C 5.4009 5.1109 0.0 0
M  V30 7 N 2.6855 2.3833 0.0 0
M  V30 8 C 4.6504 3.8109 0.0 0
M  V30 9 N 3.8999 1.501 0.0 0
M  V30 10 N 5.1143 2.3833 0.0 0
M  V30 11 C 3.8999 0.0 0.0 0
M  V30 12 C 2.5999 -0.7505 0.0 0
M  V30 13 C 5.1998 -0.7505 0.0 0
M  V30 14 O 1.2999 0.0 0.0 0
M  V30 15 C 2.5999 -2.2516 0.0 0
M  V30 16 C 5.1998 -2.2516 0.0 0
M  V30 17 S 1.2999 1.501 0.0 0
M  V30 18 C 3.8999 -3.0021 0.0 0
M  V30 19 C 1.2999 -3.0021 0.0 0
M  V30 20 C 6.4998 -3.0021 0.0 0
M  V30 21 O -0.2011 1.501 0.0 0
M  V30 22 O 2.7702 1.4587 0.0 0
M  V30 23 O 1.2999 3.0021 0.0 0
M  V30 24 C 2.0505 -4.3021 0.0 0
M  V30 25 C 0.0 -3.7526 0.0 0
M  V30 26 C 0.5494 -1.7021 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 6 8
M  V30 27 1 9 10
M  V30 28 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegpQ@FBeXmV`b@aBSJvoLkKWUNBezLtmLDDTmUP@@ !BupKWoWx@upKW@f~e_`CcfF?jOwy}bKwW@h`?_c}~oXb}u{vHo]]{|wnt@h`BbGnt^?L

>  <Molecule Name>
BTM01062

>  <Molecule Name 2>
BTM01062

>  <InChI>
InChI=1S/C17H18ClN3O4S/c1-10-7-12(17(2,3)4)16(25-26(22,23)24)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9H,1-4H3,(H,22,23,24)

>  <InChiKey>
NLQJWZCSULJUBE-UHFFFAOYSA-N

>  <SMILES>
N1(C=2C(=C(C=C(C2)C)C(C)(C)C)OS(O)(=O)=O)N=C3C=CC(=CC3=N1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18ClN3O4S

>  <Major_Isotope_Mass>
395.070655

>  <ALogP>
5.1082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01062

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCWYEMOEOGEQAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C=2C(=C(C=C(C2)C)C(C)(C)C)O)N=C3C=CC(=CC3=N1)Cl

>  <Precursor_InChI>
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

>  <Precursor_InChIKey>
OCWYEMOEOGEQAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
315.1138

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.301 -3.0046 0.0 0
M  V30 2 C 0.0 -2.2534 0.0 0
M  V30 3 O 0.0 -0.7511 0.0 0
M  V30 4 C 1.301 -3.0046 0.0 0
M  V30 5 O 2.6021 -2.2534 0.0 0
M  V30 6 C 1.301 -4.5069 0.0 0
M  V30 7 C 3.9031 -3.0046 0.0 0
M  V30 8 O 0.0 -5.2581 0.0 0
M  V30 9 C 2.6021 -5.2581 0.0 0
M  V30 10 O 5.2042 -2.2534 0.0 0
M  V30 11 C 3.9031 -4.5069 0.0 0
M  V30 12 O 2.6021 -6.7604 0.0 0
M  V30 13 C 5.2042 -0.7511 0.0 0
M  V30 14 O 5.2042 -5.2581 0.0 0
M  V30 15 C 6.5052 0.0 0.0 0
M  V30 16 C 3.9031 0.0 0.0 0
M  V30 17 N 7.8063 -0.7511 0.0 0
M  V30 18 C 6.5052 1.5023 0.0 0
M  V30 19 C 3.9031 1.5023 0.0 0
M  V30 20 C 2.6021 -0.7511 0.0 0
M  V30 21 N 7.9633 -2.2452 0.0 0
M  V30 22 N 9.1787 -0.1401 0.0 0
M  V30 23 C 5.2042 2.2534 0.0 0
M  V30 24 C 1.301 0.0 0.0 0
M  V30 25 C 1.8006 -1.965 0.0 0
M  V30 26 C 3.4035 -1.965 0.0 0
M  V30 27 C 9.4328 -2.5576 0.0 0
M  V30 28 C 10.184 -1.2565 0.0 0
M  V30 29 C 5.2042 3.7558 0.0 0
M  V30 30 C 1.301 1.5023 0.0 0
M  V30 31 C 10.184 -3.8586 0.0 0
M  V30 32 C 11.6863 -1.2565 0.0 0
M  V30 33 C 6.5052 4.5069 0.0 0
M  V30 34 C 4.453 5.0568 0.0 0
M  V30 35 C 3.7019 3.7558 0.0 0
M  V30 36 C 11.6863 -3.8586 0.0 0
M  V30 37 C 12.4375 -2.5576 0.0 0
M  V30 38 C 6.5052 6.0093 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 2 31 36
M  V30 36 2 32 37
M  V30 37 1 33 38
M  V30 38 1 9 11
M  V30 39 1 19 23
M  V30 40 1 27 28
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\N@@@bj`DBNIMKLbfbTTrVfbbbtbRQRdrPbbSRvvIKUUUTDEQTmUTmE@@@ !B_wyurwUT\iS{_gVT]\ouUGIT~w{{?ka~]UQrUGIK?_Bx_ka~]TojiGln\dmrRyO|dsucODgxnGzx_gzxRwIrR|Rz|WaK\gzxnGx

>  <Molecule Name>
BTM01063

>  <Molecule Name 2>
BTM01063

>  <InChI>
InChI=1S/C28H37N3O7/c1-7-27(3,4)15-13-16(28(5,6)8-2)23(19(14-15)31-29-17-11-9-10-12-18(17)30-31)37-26-22(34)20(32)21(33)24(38-26)25(35)36/h9-14,20-22,24,26,32-34H,7-8H2,1-6H3,(H,35,36)

>  <InChiKey>
PJMOCUSOIIGOLD-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(CC)(C)C)C(CC)(C)C)N3N=C4C(=N3)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H37N3O7

>  <Major_Isotope_Mass>
527.263151

>  <ALogP>
3.3606

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01063

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZMWRRFHBXARRRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(CC)(C)C)C(CC)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3

>  <Precursor_InChIKey>
ZMWRRFHBXARRRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
351.231

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4992 -3.0018 0.0 0
M  V30 2 O 7.1977 -1.7075 0.0 0
M  V30 3 O 5.7488 -4.3017 0.0 0
M  V30 4 O 5.1994 -2.2514 0.0 0
M  V30 5 O 7.7991 -3.7523 0.0 0
M  V30 6 C 5.1994 -0.7504 0.0 0
M  V30 7 C 6.4992 0.0 0.0 0
M  V30 8 C 3.8995 0.0 0.0 0
M  V30 9 N 7.7991 -0.7504 0.0 0
M  V30 10 C 6.4992 1.5009 0.0 0
M  V30 11 C 3.8995 1.5009 0.0 0
M  V30 12 C 2.5997 -0.7504 0.0 0
M  V30 13 N 7.956 -2.2431 0.0 0
M  V30 14 N 9.1703 -0.1399 0.0 0
M  V30 15 C 5.1994 2.2514 0.0 0
M  V30 16 C 2.5997 -2.2514 0.0 0
M  V30 17 C 1.0988 -0.7504 0.0 0
M  V30 18 C 1.8492 0.5493 0.0 0
M  V30 19 C 9.4241 -2.5552 0.0 0
M  V30 20 C 10.1746 -1.2554 0.0 0
M  V30 21 C 5.1994 3.7523 0.0 0
M  V30 22 C 1.2998 -3.0018 0.0 0
M  V30 23 C 10.1746 -3.8551 0.0 0
M  V30 24 C 11.6756 -1.2554 0.0 0
M  V30 25 C 6.4992 4.5028 0.0 0
M  V30 26 C 4.4489 5.0522 0.0 0
M  V30 27 C 3.6985 3.7523 0.0 0
M  V30 28 C 11.6756 -3.8551 0.0 0
M  V30 29 C 12.426 -2.5552 0.0 0
M  V30 30 C 6.4992 6.0037 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 11 15
M  V30 31 1 19 20
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`\BH@ACKHDLB@@cIIChhhhmHddTiLdhxeel\mPPUERuURqP@@ !B^?M{m@JH?M]}b@JHOwx@_gvH_Xa}urrXKL\?_`KW^{Q{|vBeXNi}bGwWb@JH_S}~JT@Prha}b@I}b@

>  <Molecule Name>
BTM01064

>  <Molecule Name 2>
BTM01064

>  <InChI>
InChI=1S/C22H29N3O4S/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(29-30(26,27)28)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14H,7-8H2,1-6H3,(H,26,27,28)

>  <InChiKey>
GEOMLLRUQBLFCY-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(CC)(C)C)C(CC)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29N3O4S

>  <Major_Isotope_Mass>
431.187877

>  <ALogP>
4.77

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01064

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZMWRRFHBXARRRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(CC)(C)C)C(CC)(C)C)N2N=C3C(=N2)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3

>  <Precursor_InChIKey>
ZMWRRFHBXARRRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
351.231

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ~jjjjbTuUUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01065

>  <Molecule Name 2>
BTM01065

>  <InChI>
InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
QFUQXEVPTHAOHS-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O7

>  <Major_Isotope_Mass>
418.293054

>  <ALogP>
-6.0741

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01065

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCO)CC

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarRRRRRRRuUUUUU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01066

>  <Molecule Name 2>
BTM01066

>  <InChI>
InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
LPTIRUACFKQDHZ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCOS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O4S

>  <Major_Isotope_Mass>
322.217781

>  <ALogP>
-4.4782

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01066

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCO)CC

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
BXWNKGSJHAJOGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.0 0.0 0
M  V30 7 Br 3.4641 1.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@I@NBUZJ\eAbLqDeiWyYmepZjjjjjZ`@@ !BPAYJDE|VbGu~@ITP_c?W?Ha}|Oq~wxa}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM01067

>  <Molecule Name 2>
BTM01067

>  <InChI>
InChI=1S/C11H18Br2O8/c12-1-11(2-13,3-14)4-20-10-7(17)5(15)6(16)8(21-10)9(18)19/h5-8,10,14-17H,1-4H2,(H,18,19)

>  <InChiKey>
JQFPAHSMEUXVKF-UHFFFAOYSA-N

>  <SMILES>
O(CC(CO)(CBr)CBr)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18Br2O8

>  <Major_Isotope_Mass>
435.936842

>  <ALogP>
-1.1111

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01067

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CO)(CBr)CBr

>  <Precursor_InChI>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

>  <Precursor_InChIKey>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9047

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.0 0.0 0
M  V30 7 Br 3.4641 1.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 S 0.0 -0.5 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLJpNE]LLQlRPaIZU~jjje`@ !BRbAKVDmGlKswoG|VlGww_[B|RuaTVKA}

>  <Molecule Name>
BTM01068

>  <Molecule Name 2>
BTM01068

>  <InChI>
InChI=1S/C5H10Br2O5S/c6-1-5(2-7,3-8)4-12-13(9,10)11/h8H,1-4H2,(H,9,10,11)

>  <InChiKey>
YWBGXLFWJYREKG-UHFFFAOYSA-N

>  <SMILES>
O(CC(CO)(CBr)CBr)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10Br2O5S

>  <Major_Isotope_Mass>
339.861569

>  <ALogP>
0.4848

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01068

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CO)(CBr)CBr

>  <Precursor_InChI>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

>  <Precursor_InChIKey>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9047

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 9.5262 1.0 0.0 0
M  V30 6 C 10.3923 0.4999 0.0 0
M  V30 7 S 7.7942 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 O 10.3923 1.4999 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pI@M^GpS`mzoXLQ`QdRdRRJbTTvRTTljjjjfZjZf@@ !BWq[s^}]}bGws^M\Bb@KJDM]}upKW_Wx@upKW@h`B_`CW_Wx@u?rH@m]}bGu~@Gx?u?q~@M]}

>  <Molecule Name>
BTM01069

>  <Molecule Name 2>
BTM01069

>  <InChI>
InChI=1S/C15H26BrN3O8S/c16-5-15(6-20,7-21)8-28-4-10(13(25)18-3-12(23)24)19-11(22)2-1-9(17)14(26)27/h9-10,20-21H,1-8,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

>  <InChiKey>
PALROHIXIUBUKY-UHFFFAOYSA-N

>  <SMILES>
OCC(CO)(CBr)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26BrN3O8S

>  <Major_Isotope_Mass>
487.062398

>  <ALogP>
-3.0213

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01069

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CO)(CBr)CBr

>  <Precursor_InChI>
InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2

>  <Precursor_InChIKey>
CHUGKEQJSLOLHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9047

>  <Dataset Name>
ECHAPlastics_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 O 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 O 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PG@@@DBNIMKODjamghTfyYm_UUUUUUUUUDTZjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01070

>  <Molecule Name 2>
BTM01070

>  <InChI>
InChI=1S/C29H56O14/c1-2-3-4-5-6-7-8-9-35-10-11-36-12-13-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42-29-26(32)24(30)25(31)27(43-29)28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)

>  <InChiKey>
OILRJIMBJBDHRW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H56O14

>  <Major_Isotope_Mass>
628.367006

>  <ALogP>
-4.9744

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01070

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWMYPSGQOIOJFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O8/c1-2-3-4-5-6-7-8-10-25-12-14-27-16-18-29-20-22-31-23-21-30-19-17-28-15-13-26-11-9-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
VWMYPSGQOIOJFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.3349

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTPMH@HDLBNEK@lfi`@cIICddddddddddddddejjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01071

>  <Molecule Name 2>
BTM01071

>  <InChI>
InChI=1S/C23H48O11S/c1-2-3-4-5-6-7-8-9-27-10-11-28-12-13-29-14-15-30-16-17-31-18-19-32-20-21-33-22-23-34-35(24,25)26/h2-23H2,1H3,(H,24,25,26)

>  <InChiKey>
KNZPSMNXBXFSMW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H48O11S

>  <Major_Isotope_Mass>
532.291733

>  <ALogP>
-3.3785

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01071

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWMYPSGQOIOJFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O8/c1-2-3-4-5-6-7-8-10-25-12-14-27-16-18-29-20-22-31-23-21-30-19-17-28-15-13-26-11-9-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
VWMYPSGQOIOJFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.3349

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.0429 3.0 0.0 0
M  V30 2 C 31.1769 2.5 0.0 0
M  V30 3 O 30.3108 2.9999 0.0 0
M  V30 4 C 31.1769 1.5 0.0 0
M  V30 5 O 30.3108 0.9999 0.0 0
M  V30 6 C 32.0429 1.0 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 32.9089 1.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 O 29.4448 -0.5 0.0 0
M  V30 11 C 31.1769 -0.5 0.0 0
M  V30 12 O 32.9089 -0.4999 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 31.1769 -1.4999 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 O 26.8467 0.0 0.0 0
M  V30 17 C 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 O 24.2487 -0.5 0.0 0
M  V30 20 C 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 O 21.6506 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 O 19.0525 -0.5 0.0 0
M  V30 26 C 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 O 16.4544 0.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 13.8564 -0.5 0.0 0
M  V30 32 C 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 O 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo_PG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUQEFjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01072

>  <Molecule Name 2>
BTM01072

>  <InChI>
InChI=1S/C33H64O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-39-14-15-40-16-17-41-18-19-42-20-21-43-22-23-44-24-25-45-26-27-46-33-30(36)28(34)29(35)31(47-33)32(37)38/h28-31,33-36H,2-27H2,1H3,(H,37,38)

>  <InChiKey>
YZLAUIFMHISUQP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H64O14

>  <Major_Isotope_Mass>
684.429607

>  <ALogP>
-6.1264

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01072

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKVQJLPCUPYDCX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-14-29-16-18-31-20-22-33-24-26-35-27-25-34-23-21-32-19-17-30-15-13-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
RKVQJLPCUPYDCX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
508.3975

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 30.3108 0.0 0.0 0
M  V30 2 O 30.8108 -0.866 0.0 0
M  V30 3 O 29.8108 0.866 0.0 0
M  V30 4 O 29.4448 -0.5 0.0 0
M  V30 5 O 31.1769 0.5 0.0 0
M  V30 6 C 28.5788 0.0 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 26.8467 0.0 0.0 0
M  V30 9 C 25.9807 -0.5 0.0 0
M  V30 10 C 25.1147 0.0 0.0 0
M  V30 11 O 24.2487 -0.5 0.0 0
M  V30 12 C 23.3826 0.0 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 21.6506 0.0 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 O 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enVPMH@HDLBNEK@lfi`@cIICddddddddddddddddejjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01073

>  <Molecule Name 2>
BTM01073

>  <InChI>
InChI=1S/C27H56O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-31-14-15-32-16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-26-27-38-39(28,29)30/h2-27H2,1H3,(H,28,29,30)

>  <InChiKey>
YGKSAWGEOSNFCW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H56O11S

>  <Major_Isotope_Mass>
588.354334

>  <ALogP>
-4.5305

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01073

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKVQJLPCUPYDCX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-14-29-16-18-31-20-22-33-24-26-35-27-25-34-23-21-32-19-17-30-15-13-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
RKVQJLPCUPYDCX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
508.3975

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 O 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg@H@@HIrVk^R[efu}UUUTRfjjjjjjjjh@@ !BU?qWoWy@ROrW@kx@U{w~`DbBexIW`lb}_dAH`lb}RHKHoTbBrKuH`lb}RHKHoTbBrKuH`lb}

>  <Molecule Name>
BTM01074

>  <Molecule Name 2>
BTM01074

>  <InChI>
InChI=1S/C20H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-14-27-20-17(23)15(21)16(22)18(28-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)

>  <InChiKey>
KDXSVSATNYTZEU-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O8

>  <Major_Isotope_Mass>
406.256668

>  <ALogP>
-5.053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01074

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SFNALCNOMXIBKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
SFNALCNOMXIBKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
230.2245

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyAR@HHpS`@cIICdddddddmUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01075

>  <Molecule Name 2>
BTM01075

>  <InChI>
InChI=1S/C14H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17/h2-14H2,1H3,(H,15,16,17)

>  <InChiKey>
QTDIEDOANJISNP-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O5S

>  <Major_Isotope_Mass>
310.181395

>  <ALogP>
-3.4571

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01075

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SFNALCNOMXIBKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
SFNALCNOMXIBKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
230.2245

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 48.4974 -0.4999 0.0 0
M  V30 2 C 47.6313 0.0 0.0 0
M  V30 3 O 47.6313 1.0 0.0 0
M  V30 4 C 46.7653 -0.4999 0.0 0
M  V30 5 O 45.8993 0.0 0.0 0
M  V30 6 C 46.7653 -1.5 0.0 0
M  V30 7 C 45.0333 -0.5 0.0 0
M  V30 8 O 47.6313 -2.0 0.0 0
M  V30 9 C 45.8993 -1.9999 0.0 0
M  V30 10 O 44.1672 0.0 0.0 0
M  V30 11 C 45.0333 -1.4999 0.0 0
M  V30 12 O 45.8993 -2.9999 0.0 0
M  V30 13 C 43.3012 -0.5 0.0 0
M  V30 14 O 44.1672 -1.9999 0.0 0
M  V30 15 C 42.4352 0.0 0.0 0
M  V30 16 O 41.5692 -0.5 0.0 0
M  V30 17 C 40.7031 0.0 0.0 0
M  V30 18 C 39.8371 -0.5 0.0 0
M  V30 19 O 38.9711 0.0 0.0 0
M  V30 20 C 38.1051 -0.5 0.0 0
M  V30 21 C 37.239 0.0 0.0 0
M  V30 22 O 36.373 -0.5 0.0 0
M  V30 23 C 35.507 0.0 0.0 0
M  V30 24 C 34.641 -0.5 0.0 0
M  V30 25 O 33.7749 0.0 0.0 0
M  V30 26 C 32.9089 -0.5 0.0 0
M  V30 27 C 32.0429 0.0 0.0 0
M  V30 28 O 31.1769 -0.5 0.0 0
M  V30 29 C 30.3108 0.0 0.0 0
M  V30 30 C 29.4448 -0.5 0.0 0
M  V30 31 O 28.5788 0.0 0.0 0
M  V30 32 C 27.7128 -0.5 0.0 0
M  V30 33 C 26.8467 0.0 0.0 0
M  V30 34 O 25.9807 -0.5 0.0 0
M  V30 35 C 25.1147 0.0 0.0 0
M  V30 36 C 24.2487 -0.5 0.0 0
M  V30 37 O 23.3826 0.0 0.0 0
M  V30 38 C 22.5166 -0.5 0.0 0
M  V30 39 C 21.6506 0.0 0.0 0
M  V30 40 O 20.7846 -0.5 0.0 0
M  V30 41 C 19.9185 0.0 0.0 0
M  V30 42 C 19.0525 -0.5 0.0 0
M  V30 43 O 18.1865 0.0 0.0 0
M  V30 44 C 17.3205 -0.5 0.0 0
M  V30 45 C 16.4544 0.0 0.0 0
M  V30 46 O 15.5884 -0.5 0.0 0
M  V30 47 C 14.7224 0.0 0.0 0
M  V30 48 C 13.8564 -0.5 0.0 0
M  V30 49 O 12.9903 0.0 0.0 0
M  V30 50 C 12.1243 -0.5 0.0 0
M  V30 51 C 11.2583 0.0 0.0 0
M  V30 52 C 10.3923 -0.5 0.0 0
M  V30 53 C 9.5262 0.0 0.0 0
M  V30 54 C 8.6602 -0.5 0.0 0
M  V30 55 C 7.7942 0.0 0.0 0
M  V30 56 C 6.9282 -0.5 0.0 0
M  V30 57 C 6.0621 0.0 0.0 0
M  V30 58 C 5.1961 -0.5 0.0 0
M  V30 59 C 4.3301 0.0 0.0 0
M  V30 60 C 3.4641 -0.5 0.0 0
M  V30 61 C 2.598 0.0 0.0 0
M  V30 62 C 1.732 -0.5 0.0 0
M  V30 63 C 0.866 0.0 0.0 0
M  V30 64 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
g`HDAd@@@B@apdZKGaITF[GdHerUV`rS\lvojjjjjjjjjjjjjjjjbECUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01076

>  <Molecule Name 2>
BTM01076

>  <InChI>
InChI=1S/C45H88O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-51-16-17-52-18-19-53-20-21-54-22-23-55-24-25-56-26-27-57-28-29-58-30-31-59-32-33-60-34-35-61-36-37-62-38-39-63-45-42(48)40(46)41(47)43(64-45)44(49)50/h40-43,45-48H,2-39H2,1H3,(H,49,50)

>  <InChiKey>
DRSGHSHYOKCBCB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C45H88O19

>  <Major_Isotope_Mass>
932.591981

>  <ALogP>
-7.3569

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01076

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDMNWOBOBQWWJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-41-18-20-43-22-24-45-26-28-47-30-32-49-34-36-51-38-39-52-37-35-50-33-31-48-29-27-46-25-23-44-21-19-42-17-15-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
KDMNWOBOBQWWJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
756.5598

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 45.0333 -0.5 0.0 0
M  V30 2 O 44.5333 -1.366 0.0 0
M  V30 3 O 45.5333 0.366 0.0 0
M  V30 4 O 44.1672 0.0 0.0 0
M  V30 5 O 45.8993 -0.9999 0.0 0
M  V30 6 C 43.3012 -0.5 0.0 0
M  V30 7 C 42.4352 0.0 0.0 0
M  V30 8 O 41.5692 -0.5 0.0 0
M  V30 9 C 40.7031 0.0 0.0 0
M  V30 10 C 39.8371 -0.5 0.0 0
M  V30 11 O 38.9711 0.0 0.0 0
M  V30 12 C 38.1051 -0.5 0.0 0
M  V30 13 C 37.239 0.0 0.0 0
M  V30 14 O 36.373 -0.5 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 C 34.641 -0.5 0.0 0
M  V30 17 O 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 C 32.0429 0.0 0.0 0
M  V30 20 O 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 C 29.4448 -0.5 0.0 0
M  V30 23 O 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 C 26.8467 0.0 0.0 0
M  V30 26 O 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 C 24.2487 -0.5 0.0 0
M  V30 29 O 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 C 21.6506 0.0 0.0 0
M  V30 32 O 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 C 19.0525 -0.5 0.0 0
M  V30 35 O 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 C 16.4544 0.0 0.0 0
M  V30 38 O 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 C 13.8564 -0.5 0.0 0
M  V30 41 O 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 C 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 C 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea~p@h@HDLBNEK@lficodZQP@cIICdddddddddddddddddddddddddmUUUUUUUUUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01077

>  <Molecule Name 2>
BTM01077

>  <InChI>
InChI=1S/C39H80O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-43-16-17-44-18-19-45-20-21-46-22-23-47-24-25-48-26-27-49-28-29-50-30-31-51-32-33-52-34-35-53-36-37-54-38-39-55-56(40,41)42/h2-39H2,1H3,(H,40,41,42)

>  <InChiKey>
DLTSZAGTOVXDEP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H80O16S

>  <Major_Isotope_Mass>
836.516707

>  <ALogP>
-5.761

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01077

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KDMNWOBOBQWWJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-41-18-20-43-22-24-45-26-28-47-30-32-49-34-36-51-38-39-52-37-35-50-33-31-48-29-27-46-25-23-44-21-19-42-17-15-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
KDMNWOBOBQWWJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
756.5598

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 5.4999 0.0 0
M  V30 2 C 5.1961 4.4999 0.0 0
M  V30 3 O 6.0621 3.9999 0.0 0
M  V30 4 C 4.3301 3.9999 0.0 0
M  V30 5 O 4.3301 3.0 0.0 0
M  V30 6 C 3.4641 4.4999 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 O 3.4641 5.4999 0.0 0
M  V30 9 C 2.598 3.9999 0.0 0
M  V30 10 O 3.4641 1.5 0.0 0
M  V30 11 C 2.598 3.0 0.0 0
M  V30 12 O 1.732 4.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0 CFG=1
M  V30 14 O 1.732 2.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=1
M  V30 16 C 5.1961 1.5 0.0 0 CFG=1
M  V30 17 O 5.1961 -0.4999 0.0 0
M  V30 18 O 3.4641 -0.5 0.0 0
M  V30 19 O 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 1.0 0.0 0 CFG=1
M  V30 21 C 6.0621 0.0 0.0 0 CFG=1
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 O 6.9282 1.5 0.0 0
M  V30 24 C 6.9282 -0.4999 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@X@@HIrVkAbeltfyYm^yeuwDkIVjjjjjjjjjhZNgifE`@ !Boe}HOY^}UpJ~W}^}RCvW_U_|oe~~Wwy@e{vW@hc|o`AWOT`}?hAH?I_|ROq~PE\}R@JW?E\}

>  <Molecule Name>
BTM01078

>  <Molecule Name 2>
BTM01078

>  <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-16-13(9(20)7(18)6(5-17)26-16)28-15-11(22)8(19)10(21)12(27-15)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)/t6-,7-,8?,9+,10?,11?,12?,13-,15?,16-/m1/s1

>  <InChiKey>
MRIMVLHFHPSSHY-YENKWIRBSA-N

>  <SMILES>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O12

>  <Major_Isotope_Mass>
412.158076

>  <ALogP>
-4.365

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01078

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_SMILE>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

>  <Precursor_InChIKey>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_Major_Isotope_Mass>
236.1259

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9903 3.75 0.0 0
M  V30 3 O 12.9903 2.25 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 O 10.3923 3.75 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 C 9.0932 4.5 0.0 0
M  V30 8 O 12.9903 6.75 0.0 0
M  V30 9 C 10.3923 6.75 0.0 0
M  V30 10 O 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 7.7942 2.2499 0.0 0 CFG=2
M  V30 14 O 7.7942 6.75 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0 CFG=1
M  V30 16 C 9.0932 1.4999 0.0 0 CFG=2
M  V30 17 O 5.1961 2.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0 CFG=1
M  V30 19 O 10.3923 2.2499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0 CFG=2
M  V30 21 O 7.7942 -0.75 0.0 0
M  V30 22 O 5.1961 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@X@@HIrVkARVhtfyYm^yn}]DkIVjjjjjjjjjhYNgeFYP@ !BRKuH@gy_U{wHO_x?r@J~wu\}rCuHOY_|_e|woWz@?e~W@d`BepH~@E\}odBW?I\BUsvW?E\}

>  <Molecule Name>
BTM01079

>  <Molecule Name 2>
BTM01079

>  <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(22)12(7(18)6(5-17)26-15)27-16-10(21)8(19)9(20)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)/t6-,7-,8?,9?,10?,11-,12+,13?,15-,16?/m1/s1

>  <InChiKey>
OVXWYNGIPVTVGS-DNHZJVACSA-N

>  <SMILES>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H]1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O12

>  <Major_Isotope_Mass>
412.158076

>  <ALogP>
-4.365

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01079

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_SMILE>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

>  <Precursor_InChIKey>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_Major_Isotope_Mass>
236.1259

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 8.2499 0.0 0
M  V30 2 C 7.7942 6.7499 0.0 0
M  V30 3 O 6.4951 5.9999 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 O 9.0932 4.4999 0.0 0
M  V30 6 C 10.3923 6.7499 0.0 0
M  V30 7 C 10.3923 3.75 0.0 0
M  V30 8 O 10.3923 8.2499 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 O 10.3923 2.2499 0.0 0
M  V30 11 C 11.6913 4.4999 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0 CFG=1
M  V30 14 O 12.9903 3.75 0.0 0
M  V30 15 C 7.7942 2.2499 0.0 0 CFG=2
M  V30 16 C 9.0932 0.0 0.0 0 CFG=2
M  V30 17 O 7.7942 3.7499 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0 CFG=1
M  V30 19 O 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 O 5.1961 2.25 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0 CFG=1
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 O 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@X@@HIrVkARUoTfyYm^ynUDiMVjjjjjjjjjhZNWeFU`@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wo[x@_c~woM]|B@HwO[x@o`CWoC\}u{pwO]^|

>  <Molecule Name>
BTM01080

>  <Molecule Name 2>
BTM01080

>  <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(22)9(20)12(6(5-17)26-15)27-16-10(21)7(18)8(19)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)/t6-,7?,8?,9-,10?,11-,12-,13?,15-,16?/m1/s1

>  <InChiKey>
ZEMUAYFQNLDLSB-HEFQDVHWSA-N

>  <SMILES>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H]1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O12

>  <Major_Isotope_Mass>
412.158076

>  <ALogP>
-4.365

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01080

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_SMILE>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

>  <Precursor_InChIKey>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_Major_Isotope_Mass>
236.1259

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 O 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 O 5.1961 4.4999 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 O 6.0621 7.0 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 O 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 O 7.7942 5.9999 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 O 7.7942 3.9999 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0 CFG=1
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0 CFG=1
M  V30 18 C 4.3301 0.0 0.0 0 CFG=1
M  V30 19 O 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0 CFG=1
M  V30 21 O 3.4641 -0.5 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 23 O 6.9282 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 O 5.1961 -1.5 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@X@@HIrVk^RUhtfyYm_efu}DkMVjjjjjjjjjhzAdYfU`@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@db}_d@H@e\BR@KH_Wy@_dAH@d`BrGuH@la}

>  <Molecule Name>
BTM01081

>  <Molecule Name 2>
BTM01081

>  <InChI>
InChI=1S/C16H28O12/c1-2-3-4-25-15-11(21)8(18)7(17)6(27-15)5-26-16-12(22)9(19)10(20)13(28-16)14(23)24/h6-13,15-22H,2-5H2,1H3,(H,23,24)/t6-,7-,8+,9?,10?,11-,12?,13?,15-,16?/m1/s1

>  <InChiKey>
GZIBNIAGCKOTSK-RAPKHBCHSA-N

>  <SMILES>
O(CCCC)[C@@H]1O[C@H](COC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@H](O)[C@H]1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O12

>  <Major_Isotope_Mass>
412.158076

>  <ALogP>
-4.365

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01081

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_SMILE>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

>  <Precursor_InChIKey>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_Major_Isotope_Mass>
236.1259

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 3.9999 0.0 0
M  V30 2 O 7.0621 3.9999 0.0 0
M  V30 3 O 5.0621 4.0 0.0 0
M  V30 4 O 6.0621 2.9999 0.0 0
M  V30 5 O 6.0621 4.9999 0.0 0
M  V30 6 C 5.1961 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0 CFG=1
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0 CFG=1
M  V30 10 C 4.3301 0.0 0.0 0 CFG=1
M  V30 11 O 6.9282 1.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0 CFG=1
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 5.1961 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAJ@HHpSbcNB@HrRPyQJJYKYZlmUUUUUUFPTeMRt@@ !BmGos^xc|u?rHoXc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?bGt

>  <Molecule Name>
BTM01082

>  <Molecule Name 2>
BTM01082

>  <InChI>
InChI=1S/C10H20O9S/c1-2-3-4-17-10-9(13)8(12)7(11)6(19-10)5-18-20(14,15)16/h6-13H,2-5H2,1H3,(H,14,15,16)/t6-,7-,8+,9-,10-/m1/s1

>  <InChiKey>
DLRHQGLNQCFMHJ-HOTMZDKISA-N

>  <SMILES>
O(CCCC)[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O9S

>  <Major_Isotope_Mass>
316.082803

>  <ALogP>
-2.7691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01082

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_SMILE>
O(CCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <Precursor_InChI>
InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1

>  <Precursor_InChIKey>
BZANQLIRVMZFOS-HOTMZDKISA-N

>  <Precursor_Major_Isotope_Mass>
236.1259

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 N 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 O 18.1865 -2.25 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXA@@O@DBNIMKHdfyYm_VuUUUQEFjjjjijjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01083

>  <Molecule Name 2>
BTM01083

>  <InChI>
InChI=1S/C23H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25)24-15-16-31-23-20(28)18(26)19(27)21(32-23)22(29)30/h18-21,23,26-28H,2-16H2,1H3,(H,24,25)(H,29,30)

>  <InChiKey>
HZXUFSORQMRGIP-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCC)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H43NO8

>  <Major_Isotope_Mass>
461.298867

>  <ALogP>
-6.0865

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01083

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHPXXKLAACDXGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16-19/h19H,2-16H2,1H3,(H,18,20)

>  <Precursor_InChIKey>
UHPXXKLAACDXGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 N 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 12.1243 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}aR@NPQ`d`AFRRGIJYIIIIIIZjfjjjj`@@ !BmGos^xc|u?rH_Xc|bGvH?Gx@bGvH?Ha}bOrH_Xc|bGvH?Ha}bOrH_Xc|bGvH?@

>  <Molecule Name>
BTM01084

>  <Molecule Name 2>
BTM01084

>  <InChI>
InChI=1S/C17H35NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16-23-24(20,21)22/h2-16H2,1H3,(H,18,19)(H,20,21,22)

>  <InChiKey>
DCHDFIBSYYOACE-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCC)(NCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H35NO5S

>  <Major_Isotope_Mass>
365.223594

>  <ALogP>
-4.4906

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01084

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHPXXKLAACDXGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16-19/h19H,2-16H2,1H3,(H,18,20)

>  <Precursor_InChIKey>
UHPXXKLAACDXGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 25 C -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 19 22
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ}rsnIRZ}FuUUUA@@A@@@ !B_c~Ho]^}u?q~w{^}bKwW_]_|_m}~Owx@uwwW?H`Bu{u~@Gx@u?q~Oxc|u{wWoWx?

>  <Molecule Name>
BTM01085

>  <Molecule Name 2>
BTM01085

>  <InChI>
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)

>  <InChiKey>
AKSKFIDXFDAABG-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC=C1)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O7

>  <Major_Isotope_Mass>
346.105253

>  <ALogP>
1.4062

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01085

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H

>  <Precursor_InChIKey>
LLEMOWNGBBNAJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0731

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 O 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 O 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAH@@HIrVk^RdwKMkzjjjheMUUUUUUUUP@@ !BU?qWoWy@ROrW@kx@U{w~`DbBexIW`lb}_dAH`lb}RHKHoTbBrKuH`lb}RHKHoTbBrKuH`lb}

>  <Molecule Name>
BTM01086

>  <Molecule Name 2>
BTM01086

>  <InChI>
InChI=1S/C19H36O9/c1-2-3-4-5-6-7-8-9-25-10-11-26-12-13-27-19-16(22)14(20)15(21)17(28-19)18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)

>  <InChiKey>
HELHWZNIAIKZNP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H36O9

>  <Major_Isotope_Mass>
408.235933

>  <ALogP>
-4.3199

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01086

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKGHDEKVMRQWJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C13H28O3/c1-2-3-4-5-6-7-8-10-15-12-13-16-11-9-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
JKGHDEKVMRQWJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.2038

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 O 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@r@HHpSb`AFRRGIIIIIIIZjjjjj@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01087

>  <Molecule Name 2>
BTM01087

>  <InChI>
InChI=1S/C13H28O6S/c1-2-3-4-5-6-7-8-9-17-10-11-18-12-13-19-20(14,15)16/h2-13H2,1H3,(H,14,15,16)

>  <InChiKey>
WEVICORYTALFHU-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCC)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H28O6S

>  <Major_Isotope_Mass>
312.16066

>  <ALogP>
-2.724

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01087

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKGHDEKVMRQWJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C13H28O3/c1-2-3-4-5-6-7-8-10-15-12-13-16-11-9-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
JKGHDEKVMRQWJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.2038

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 2.9999 0.0 0
M  V30 2 C 32.9089 2.5 0.0 0
M  V30 3 O 32.0429 3.0 0.0 0
M  V30 4 C 32.9089 1.4999 0.0 0
M  V30 5 O 32.0429 0.9999 0.0 0
M  V30 6 C 33.7749 0.9999 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 34.641 1.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 O 31.1769 -0.5 0.0 0
M  V30 11 C 32.9089 -0.5 0.0 0
M  V30 12 O 34.641 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 32.9089 -1.5 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 O 28.5788 0.0 0.0 0
M  V30 17 C 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 O 25.9807 -0.5 0.0 0
M  V30 20 C 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 O 23.3826 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 O 20.7846 -0.5 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 O 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 O 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUDTZjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01088

>  <Molecule Name 2>
BTM01088

>  <InChI>
InChI=1S/C34H66O15/c1-2-3-4-5-6-7-8-9-10-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-34-31(37)29(35)30(36)32(49-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
BXAGAPWBAYHJOT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O15

>  <Major_Isotope_Mass>
714.440171

>  <ALogP>
-5.9693

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01088

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYELLDKEOUKVIQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
YYELLDKEOUKVIQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
538.408

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.0429 0.0 0.0 0
M  V30 2 O 32.5429 -0.866 0.0 0
M  V30 3 O 31.5429 0.866 0.0 0
M  V30 4 O 31.1769 -0.5 0.0 0
M  V30 5 O 32.9089 0.4999 0.0 0
M  V30 6 C 30.3108 0.0 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 28.5788 0.0 0.0 0
M  V30 9 C 27.7128 -0.5 0.0 0
M  V30 10 C 26.8467 0.0 0.0 0
M  V30 11 O 25.9807 -0.5 0.0 0
M  V30 12 C 25.1147 0.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 23.3826 0.0 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 O 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQPCH@HDLBNEK@lfic`@cIICdddddddddddddddddejjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01089

>  <Molecule Name 2>
BTM01089

>  <InChI>
InChI=1S/C28H58O12S/c1-2-3-4-5-6-7-8-9-10-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-23-24-38-25-26-39-27-28-40-41(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
BHBLZGIVCIYBCP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O12S

>  <Major_Isotope_Mass>
618.364898

>  <ALogP>
-4.3734

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01089

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYELLDKEOUKVIQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
YYELLDKEOUKVIQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
538.408

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.1051 -0.4999 0.0 0
M  V30 2 C 37.239 0.0 0.0 0
M  V30 3 O 37.239 1.0 0.0 0
M  V30 4 C 36.373 -0.4999 0.0 0
M  V30 5 O 35.507 0.0 0.0 0
M  V30 6 C 36.373 -1.5 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 37.239 -2.0 0.0 0
M  V30 9 C 35.507 -1.9999 0.0 0
M  V30 10 O 33.7749 0.0 0.0 0
M  V30 11 C 34.641 -1.4999 0.0 0
M  V30 12 O 35.507 -2.9999 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 33.7749 -1.9999 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 O 31.1769 -0.5 0.0 0
M  V30 17 C 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 O 28.5788 0.0 0.0 0
M  V30 20 C 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 O 25.9807 -0.5 0.0 0
M  V30 23 C 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 O 23.3826 0.0 0.0 0
M  V30 26 C 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 O 20.7846 -0.5 0.0 0
M  V30 29 C 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 C 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 O 15.5884 -0.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 C 12.9903 0.0 0.0 0
M  V30 38 C 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 9.5262 0.0 0.0 0
M  V30 42 C 8.6602 -0.5 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 5.1961 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 C 3.4641 -0.5 0.0 0
M  V30 49 C 2.598 0.0 0.0 0
M  V30 50 C 1.732 -0.5 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebrpG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUUUDTZjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01090

>  <Molecule Name 2>
BTM01090

>  <InChI>
InChI=1S/C38H74O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-29-30-50-31-32-51-38-35(41)33(39)34(40)36(52-38)37(42)43/h33-36,38-41H,2-32H2,1H3,(H,42,43)

>  <InChiKey>
KVPJEGHVACBMFY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O14

>  <Major_Isotope_Mass>
754.507857

>  <ALogP>
-7.5664

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01090

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXFSRFBWOGMMJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-23-36-25-27-38-29-31-40-32-30-39-28-26-37-24-22-35-20-18-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
DXFSRFBWOGMMJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
578.4757

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 34.641 -0.5 0.0 0
M  V30 2 O 34.141 -1.366 0.0 0
M  V30 3 O 35.141 0.366 0.0 0
M  V30 4 O 33.7749 0.0 0.0 0
M  V30 5 O 35.507 -0.9999 0.0 0
M  V30 6 C 32.9089 -0.5 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 31.1769 -0.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 C 29.4448 -0.5 0.0 0
M  V30 11 O 28.5788 0.0 0.0 0
M  V30 12 C 27.7128 -0.5 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 25.9807 -0.5 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 O 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 O 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 O 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec]PMH@HDLBNEK@lfi`@cIICdddddddddddddddddddmUUUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01091

>  <Molecule Name 2>
BTM01091

>  <InChI>
InChI=1S/C32H66O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-27-28-41-29-30-42-31-32-43-44(33,34)35/h2-32H2,1H3,(H,33,34,35)

>  <InChiKey>
KOHTYZKMKDFIIO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O11S

>  <Major_Isotope_Mass>
658.432584

>  <ALogP>
-5.9705

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01091

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXFSRFBWOGMMJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-34-21-23-36-25-27-38-29-31-40-32-30-39-28-26-37-24-22-35-20-18-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
DXFSRFBWOGMMJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
578.4757

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 45.8993 3.0 0.0 0
M  V30 2 C 45.0333 2.5 0.0 0
M  V30 3 O 44.1672 3.0 0.0 0
M  V30 4 C 45.0333 1.5 0.0 0
M  V30 5 O 44.1672 1.0 0.0 0
M  V30 6 C 45.8993 1.0 0.0 0
M  V30 7 C 44.1672 0.0 0.0 0
M  V30 8 O 46.7653 1.5 0.0 0
M  V30 9 C 45.8993 0.0 0.0 0
M  V30 10 O 43.3012 -0.5 0.0 0
M  V30 11 C 45.0333 -0.4999 0.0 0
M  V30 12 O 46.7653 -0.4999 0.0 0
M  V30 13 C 42.4352 0.0 0.0 0
M  V30 14 O 45.0333 -1.4999 0.0 0
M  V30 15 C 41.5692 -0.5 0.0 0
M  V30 16 O 40.7031 0.0 0.0 0
M  V30 17 C 39.8371 -0.5 0.0 0
M  V30 18 C 38.9711 0.0 0.0 0
M  V30 19 O 38.1051 -0.5 0.0 0
M  V30 20 C 37.239 0.0 0.0 0
M  V30 21 C 36.373 -0.5 0.0 0
M  V30 22 O 35.507 0.0 0.0 0
M  V30 23 C 34.641 -0.5 0.0 0
M  V30 24 C 33.7749 0.0 0.0 0
M  V30 25 O 32.9089 -0.5 0.0 0
M  V30 26 C 32.0429 0.0 0.0 0
M  V30 27 C 31.1769 -0.5 0.0 0
M  V30 28 O 30.3108 0.0 0.0 0
M  V30 29 C 29.4448 -0.5 0.0 0
M  V30 30 C 28.5788 0.0 0.0 0
M  V30 31 O 27.7128 -0.5 0.0 0
M  V30 32 C 26.8467 0.0 0.0 0
M  V30 33 C 25.9807 -0.5 0.0 0
M  V30 34 O 25.1147 0.0 0.0 0
M  V30 35 C 24.2487 -0.5 0.0 0
M  V30 36 C 23.3826 0.0 0.0 0
M  V30 37 O 22.5166 -0.5 0.0 0
M  V30 38 C 21.6506 0.0 0.0 0
M  V30 39 C 20.7846 -0.5 0.0 0
M  V30 40 O 19.9185 0.0 0.0 0
M  V30 41 C 19.0525 -0.5 0.0 0
M  V30 42 C 18.1865 0.0 0.0 0
M  V30 43 O 17.3205 -0.5 0.0 0
M  V30 44 C 16.4544 0.0 0.0 0
M  V30 45 C 15.5884 -0.5 0.0 0
M  V30 46 O 14.7224 0.0 0.0 0
M  V30 47 C 13.8564 -0.5 0.0 0
M  V30 48 C 12.9903 0.0 0.0 0
M  V30 49 O 12.1243 -0.5 0.0 0
M  V30 50 C 11.2583 0.0 0.0 0
M  V30 51 C 10.3923 -0.5 0.0 0
M  V30 52 O 9.5262 0.0 0.0 0
M  V30 53 C 8.6602 -0.5 0.0 0
M  V30 54 C 7.7942 0.0 0.0 0
M  V30 55 C 6.9282 -0.5 0.0 0
M  V30 56 C 6.0621 0.0 0.0 0
M  V30 57 C 5.1961 -0.5 0.0 0
M  V30 58 C 4.3301 0.0 0.0 0
M  V30 59 C 3.4641 -0.5 0.0 0
M  V30 60 C 2.598 0.0 0.0 0
M  V30 61 C 1.732 -0.5 0.0 0
M  V30 62 C 0.866 0.0 0.0 0
M  V30 63 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eopB`@@DBNIMKODjamghR^U[P|tfyYm_UUUUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01092

>  <Molecule Name 2>
BTM01092

>  <InChI>
InChI=1S/C43H84O20/c1-2-3-4-5-6-7-8-9-10-11-49-12-13-50-14-15-51-16-17-52-18-19-53-20-21-54-22-23-55-24-25-56-26-27-57-28-29-58-30-31-59-32-33-60-34-35-61-36-37-62-43-40(46)38(44)39(45)41(63-43)42(47)48/h38-41,43-46H,2-37H2,1H3,(H,47,48)

>  <InChiKey>
SUNDGYQREDUNII-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H84O20

>  <Major_Isotope_Mass>
920.555595

>  <ALogP>
-6.3358

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01092

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGQGNMMASGDTMR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O14/c1-2-3-4-5-6-7-8-9-10-12-39-14-16-41-18-20-43-22-24-45-26-28-47-30-32-49-34-36-51-37-35-50-33-31-48-29-27-46-25-23-44-21-19-42-17-15-40-13-11-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
VGQGNMMASGDTMR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
744.5235

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 44.1672 0.0 0.0 0
M  V30 2 O 44.6672 -0.866 0.0 0
M  V30 3 O 43.6672 0.866 0.0 0
M  V30 4 O 43.3012 -0.5 0.0 0
M  V30 5 O 45.0333 0.5 0.0 0
M  V30 6 C 42.4352 0.0 0.0 0
M  V30 7 C 41.5692 -0.5 0.0 0
M  V30 8 O 40.7031 0.0 0.0 0
M  V30 9 C 39.8371 -0.5 0.0 0
M  V30 10 C 38.9711 0.0 0.0 0
M  V30 11 O 38.1051 -0.5 0.0 0
M  V30 12 C 37.239 0.0 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 35.507 0.0 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 C 33.7749 0.0 0.0 0
M  V30 17 O 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 C 31.1769 -0.5 0.0 0
M  V30 20 O 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 C 28.5788 0.0 0.0 0
M  V30 23 O 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 C 25.9807 -0.5 0.0 0
M  V30 26 O 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 C 23.3826 0.0 0.0 0
M  V30 29 O 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 C 20.7846 -0.5 0.0 0
M  V30 32 O 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 C 18.1865 0.0 0.0 0
M  V30 35 O 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 C 15.5884 -0.5 0.0 0
M  V30 38 O 14.7224 0.0 0.0 0
M  V30 39 C 13.8564 -0.5 0.0 0
M  V30 40 C 12.9903 0.0 0.0 0
M  V30 41 O 12.1243 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -0.5 0.0 0
M  V30 44 O 9.5262 0.0 0.0 0
M  V30 45 C 8.6602 -0.5 0.0 0
M  V30 46 C 7.7942 0.0 0.0 0
M  V30 47 C 6.9282 -0.5 0.0 0
M  V30 48 C 6.0621 0.0 0.0 0
M  V30 49 C 5.1961 -0.5 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 2.598 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 C 0.866 0.0 0.0 0
M  V30 55 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
envpHh@HDLBNEK@lficodZQ]P@cIICddddddddddddddddddddddddejjjjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01093

>  <Molecule Name 2>
BTM01093

>  <InChI>
InChI=1S/C37H76O17S/c1-2-3-4-5-6-7-8-9-10-11-41-12-13-42-14-15-43-16-17-44-18-19-45-20-21-46-22-23-47-24-25-48-26-27-49-28-29-50-30-31-51-32-33-52-34-35-53-36-37-54-55(38,39)40/h2-37H2,1H3,(H,38,39,40)

>  <InChiKey>
UQVDPBNDSCFYFG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H76O17S

>  <Major_Isotope_Mass>
824.480322

>  <ALogP>
-4.7399

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01093

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGQGNMMASGDTMR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O14/c1-2-3-4-5-6-7-8-9-10-12-39-14-16-41-18-20-43-22-24-45-26-28-47-30-32-49-34-36-51-37-35-50-33-31-48-29-27-46-25-23-44-21-19-42-17-15-40-13-11-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
VGQGNMMASGDTMR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
744.5235

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 53.6935 -0.4999 0.0 0
M  V30 2 C 52.8275 0.0 0.0 0
M  V30 3 O 52.8275 1.0 0.0 0
M  V30 4 C 51.9615 -0.4999 0.0 0
M  V30 5 O 51.0954 0.0 0.0 0
M  V30 6 C 51.9615 -1.5 0.0 0
M  V30 7 C 50.2294 -0.5 0.0 0
M  V30 8 O 52.8275 -2.0 0.0 0
M  V30 9 C 51.0954 -1.9999 0.0 0
M  V30 10 O 49.3634 0.0 0.0 0
M  V30 11 C 50.2294 -1.4999 0.0 0
M  V30 12 O 51.0954 -2.9999 0.0 0
M  V30 13 C 48.4974 -0.5 0.0 0
M  V30 14 O 49.3634 -1.9999 0.0 0
M  V30 15 C 47.6313 0.0 0.0 0
M  V30 16 O 46.7653 -0.5 0.0 0
M  V30 17 C 45.8993 0.0 0.0 0
M  V30 18 C 45.0333 -0.5 0.0 0
M  V30 19 O 44.1672 0.0 0.0 0
M  V30 20 C 43.3012 -0.5 0.0 0
M  V30 21 C 42.4352 0.0 0.0 0
M  V30 22 O 41.5692 -0.5 0.0 0
M  V30 23 C 40.7031 0.0 0.0 0
M  V30 24 C 39.8371 -0.5 0.0 0
M  V30 25 O 38.9711 0.0 0.0 0
M  V30 26 C 38.1051 -0.5 0.0 0
M  V30 27 C 37.239 0.0 0.0 0
M  V30 28 O 36.373 -0.5 0.0 0
M  V30 29 C 35.507 0.0 0.0 0
M  V30 30 C 34.641 -0.5 0.0 0
M  V30 31 O 33.7749 0.0 0.0 0
M  V30 32 C 32.9089 -0.5 0.0 0
M  V30 33 C 32.0429 0.0 0.0 0
M  V30 34 O 31.1769 -0.5 0.0 0
M  V30 35 C 30.3108 0.0 0.0 0
M  V30 36 C 29.4448 -0.5 0.0 0
M  V30 37 O 28.5788 0.0 0.0 0
M  V30 38 C 27.7128 -0.5 0.0 0
M  V30 39 C 26.8467 0.0 0.0 0
M  V30 40 O 25.9807 -0.5 0.0 0
M  V30 41 C 25.1147 0.0 0.0 0
M  V30 42 C 24.2487 -0.5 0.0 0
M  V30 43 O 23.3826 0.0 0.0 0
M  V30 44 C 22.5166 -0.5 0.0 0
M  V30 45 C 21.6506 0.0 0.0 0
M  V30 46 O 20.7846 -0.5 0.0 0
M  V30 47 C 19.9185 0.0 0.0 0
M  V30 48 C 19.0525 -0.5 0.0 0
M  V30 49 O 18.1865 0.0 0.0 0
M  V30 50 C 17.3205 -0.5 0.0 0
M  V30 51 C 16.4544 0.0 0.0 0
M  V30 52 O 15.5884 -0.5 0.0 0
M  V30 53 C 14.7224 0.0 0.0 0
M  V30 54 C 13.8564 -0.5 0.0 0
M  V30 55 O 12.9903 0.0 0.0 0
M  V30 56 C 12.1243 -0.5 0.0 0
M  V30 57 C 11.2583 0.0 0.0 0
M  V30 58 O 10.3923 -0.5 0.0 0
M  V30 59 C 9.5262 0.0 0.0 0
M  V30 60 C 8.6602 -0.5 0.0 0
M  V30 61 C 7.7942 0.0 0.0 0
M  V30 62 C 6.9282 -0.5 0.0 0
M  V30 63 C 6.0621 0.0 0.0 0
M  V30 64 C 5.1961 -0.5 0.0 0
M  V30 65 C 4.3301 0.0 0.0 0
M  V30 66 C 3.4641 -0.5 0.0 0
M  V30 67 C 2.598 0.0 0.0 0
M  V30 68 C 1.732 -0.5 0.0 0
M  V30 69 C 0.866 0.0 0.0 0
M  V30 70 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gfKD@t@@@B@apdZKGaITF[GdHerUV`vYmNR[efu}UUUUUUUUUUUUUUUUUTPhZjjjjjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01094

>  <Molecule Name 2>
BTM01094

>  <InChI>
InChI=1S/C48H94O22/c1-2-3-4-5-6-7-8-9-10-11-12-54-13-14-55-15-16-56-17-18-57-19-20-58-21-22-59-23-24-60-25-26-61-27-28-62-29-30-63-31-32-64-33-34-65-35-36-66-37-38-67-39-40-68-41-42-69-48-45(51)43(49)44(50)46(70-48)47(52)53/h43-46,48-51H,2-42H2,1H3,(H,52,53)

>  <InChiKey>
CZSUUONDXOWJBC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H94O22

>  <Major_Isotope_Mass>
1022.623675

>  <ALogP>
-6.8856

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01094

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VFZBRAARIDAFGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O16/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
VFZBRAARIDAFGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
846.5915

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 50.2294 -0.5 0.0 0
M  V30 2 O 49.7294 -1.366 0.0 0
M  V30 3 O 50.7294 0.366 0.0 0
M  V30 4 O 49.3634 0.0 0.0 0
M  V30 5 O 51.0954 -0.9999 0.0 0
M  V30 6 C 48.4974 -0.5 0.0 0
M  V30 7 C 47.6313 0.0 0.0 0
M  V30 8 O 46.7653 -0.5 0.0 0
M  V30 9 C 45.8993 0.0 0.0 0
M  V30 10 C 45.0333 -0.5 0.0 0
M  V30 11 O 44.1672 0.0 0.0 0
M  V30 12 C 43.3012 -0.5 0.0 0
M  V30 13 C 42.4352 0.0 0.0 0
M  V30 14 O 41.5692 -0.5 0.0 0
M  V30 15 C 40.7031 0.0 0.0 0
M  V30 16 C 39.8371 -0.5 0.0 0
M  V30 17 O 38.9711 0.0 0.0 0
M  V30 18 C 38.1051 -0.5 0.0 0
M  V30 19 C 37.239 0.0 0.0 0
M  V30 20 O 36.373 -0.5 0.0 0
M  V30 21 C 35.507 0.0 0.0 0
M  V30 22 C 34.641 -0.5 0.0 0
M  V30 23 O 33.7749 0.0 0.0 0
M  V30 24 C 32.9089 -0.5 0.0 0
M  V30 25 C 32.0429 0.0 0.0 0
M  V30 26 O 31.1769 -0.5 0.0 0
M  V30 27 C 30.3108 0.0 0.0 0
M  V30 28 C 29.4448 -0.5 0.0 0
M  V30 29 O 28.5788 0.0 0.0 0
M  V30 30 C 27.7128 -0.5 0.0 0
M  V30 31 C 26.8467 0.0 0.0 0
M  V30 32 O 25.9807 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 C 24.2487 -0.5 0.0 0
M  V30 35 O 23.3826 0.0 0.0 0
M  V30 36 C 22.5166 -0.5 0.0 0
M  V30 37 C 21.6506 0.0 0.0 0
M  V30 38 O 20.7846 -0.5 0.0 0
M  V30 39 C 19.9185 0.0 0.0 0
M  V30 40 C 19.0525 -0.5 0.0 0
M  V30 41 O 18.1865 0.0 0.0 0
M  V30 42 C 17.3205 -0.5 0.0 0
M  V30 43 C 16.4544 0.0 0.0 0
M  V30 44 O 15.5884 -0.5 0.0 0
M  V30 45 C 14.7224 0.0 0.0 0
M  V30 46 C 13.8564 -0.5 0.0 0
M  V30 47 O 12.9903 0.0 0.0 0
M  V30 48 C 12.1243 -0.5 0.0 0
M  V30 49 C 11.2583 0.0 0.0 0
M  V30 50 O 10.3923 -0.5 0.0 0
M  V30 51 C 9.5262 0.0 0.0 0
M  V30 52 C 8.6602 -0.5 0.0 0
M  V30 53 C 7.7942 0.0 0.0 0
M  V30 54 C 6.9282 -0.5 0.0 0
M  V30 55 C 6.0621 0.0 0.0 0
M  V30 56 C 5.1961 -0.5 0.0 0
M  V30 57 C 4.3301 0.0 0.0 0
M  V30 58 C 3.4641 -0.5 0.0 0
M  V30 59 C 2.598 0.0 0.0 0
M  V30 60 C 1.732 -0.5 0.0 0
M  V30 61 C 0.866 0.0 0.0 0
M  V30 62 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg{pLh@HDLBNEK@lficodZQ]WXp@cIICddddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01095

>  <Molecule Name 2>
BTM01095

>  <InChI>
InChI=1S/C42H86O19S/c1-2-3-4-5-6-7-8-9-10-11-12-46-13-14-47-15-16-48-17-18-49-19-20-50-21-22-51-23-24-52-25-26-53-27-28-54-29-30-55-31-32-56-33-34-57-35-36-58-37-38-59-39-40-60-41-42-61-62(43,44)45/h2-42H2,1H3,(H,43,44,45)

>  <InChiKey>
RZDUKQCYBOELQJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H86O19S

>  <Major_Isotope_Mass>
926.548402

>  <ALogP>
-5.2897

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01095

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VFZBRAARIDAFGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O16/c1-2-3-4-5-6-7-8-9-10-11-13-44-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45-14-12-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
VFZBRAARIDAFGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
846.5915

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.5 0.0 0
M  V30 2 C 35.507 0.0 0.0 0
M  V30 3 O 35.507 0.9999 0.0 0
M  V30 4 C 34.641 -0.4999 0.0 0
M  V30 5 O 33.7749 0.0 0.0 0
M  V30 6 C 34.641 -1.5 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 35.507 -2.0 0.0 0
M  V30 9 C 33.7749 -1.9999 0.0 0
M  V30 10 O 32.0429 0.0 0.0 0
M  V30 11 C 32.9089 -1.4999 0.0 0
M  V30 12 O 33.7749 -2.9999 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 32.0429 -1.9999 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 O 29.4448 -0.5 0.0 0
M  V30 17 C 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 O 26.8467 0.0 0.0 0
M  V30 20 C 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 O 24.2487 -0.5 0.0 0
M  V30 23 C 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 O 21.6506 0.0 0.0 0
M  V30 26 C 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 O 19.0525 -0.5 0.0 0
M  V30 29 C 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 C 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 O 13.8564 -0.5 0.0 0
M  V30 35 C 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 O 11.2583 0.0 0.0 0
M  V30 38 C 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 O 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edtp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUQEFjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01096

>  <Molecule Name 2>
BTM01096

>  <InChI>
InChI=1S/C34H66O16/c1-2-3-4-5-6-7-8-9-10-40-11-12-41-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-34-31(37)29(35)30(36)32(50-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
LEZUXWGHCBWIKO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O16

>  <Major_Isotope_Mass>
730.435086

>  <ALogP>
-5.5242

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01096

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEPDRUVBZDYVEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O10/c1-2-3-4-5-6-7-8-9-11-30-13-15-32-17-19-34-21-23-36-25-27-38-28-26-37-24-22-35-20-18-33-16-14-31-12-10-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
MEPDRUVBZDYVEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.4029

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.9089 -0.5 0.0 0
M  V30 2 O 32.4089 -1.366 0.0 0
M  V30 3 O 33.4089 0.366 0.0 0
M  V30 4 O 32.0429 0.0 0.0 0
M  V30 5 O 33.7749 -0.9999 0.0 0
M  V30 6 C 31.1769 -0.5 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 29.4448 -0.5 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 C 27.7128 -0.5 0.0 0
M  V30 11 O 26.8467 0.0 0.0 0
M  V30 12 C 25.9807 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 24.2487 -0.5 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 C 22.5166 -0.5 0.0 0
M  V30 17 O 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 O 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 O 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 O 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 O 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 O 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeYPKH@HDLBNEK@lfico`@cIICddddddddddddddddddmUUUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01097

>  <Molecule Name 2>
BTM01097

>  <InChI>
InChI=1S/C28H58O13S/c1-2-3-4-5-6-7-8-9-10-32-11-12-33-13-14-34-15-16-35-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-27-28-41-42(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
TZBMJHCFBRFXAD-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O13S

>  <Major_Isotope_Mass>
634.359813

>  <ALogP>
-3.9283

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01097

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEPDRUVBZDYVEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O10/c1-2-3-4-5-6-7-8-9-11-30-13-15-32-17-19-34-21-23-36-25-27-38-28-26-37-24-22-35-20-18-33-16-14-31-12-10-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
MEPDRUVBZDYVEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.4029

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.4448 -0.4999 0.0 0
M  V30 2 C 28.5788 0.0 0.0 0
M  V30 3 O 28.5788 1.0 0.0 0
M  V30 4 C 27.7128 -0.5 0.0 0
M  V30 5 O 26.8467 0.0 0.0 0
M  V30 6 C 27.7128 -1.4999 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 28.5788 -1.9999 0.0 0
M  V30 9 C 26.8467 -2.0 0.0 0
M  V30 10 O 25.1147 0.0 0.0 0
M  V30 11 C 25.9807 -1.5 0.0 0
M  V30 12 O 26.8467 -3.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 25.1147 -2.0 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 O 22.5166 -0.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 O 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 O 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 O 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 O 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 O 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPG@@@DBNIMKODjamghTfyYm_UUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01098

>  <Molecule Name 2>
BTM01098

>  <InChI>
InChI=1S/C28H54O14/c1-2-3-4-5-6-7-8-34-9-10-35-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-28-25(31)23(29)24(30)26(42-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
XWTIDDYDHCSULQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O14

>  <Major_Isotope_Mass>
614.351356

>  <ALogP>
-4.6864

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01098

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFHWPIOCOJORMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O8/c1-2-3-4-5-6-7-9-24-11-13-26-15-17-28-19-21-30-22-20-29-18-16-27-14-12-25-10-8-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
QFHWPIOCOJORMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
438.3192

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 -0.75 0.0 0
M  V30 2 O 38.2211 -2.049 0.0 0
M  V30 3 O 39.7211 0.549 0.0 0
M  V30 4 O 37.6721 0.0 0.0 0
M  V30 5 O 40.2701 -1.5 0.0 0
M  V30 6 C 36.373 -0.75 0.0 0
M  V30 7 C 35.074 0.0 0.0 0
M  V30 8 O 33.7749 -0.75 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 C 31.1769 -0.75 0.0 0
M  V30 11 O 29.8778 0.0 0.0 0
M  V30 12 C 28.5788 -0.75 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 25.9807 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 23.3826 -0.75 0.0 0
M  V30 17 O 22.0836 0.0 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 O 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 O 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPMH@HDLBNEK@lfi`@cIICddddddddddddddmUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01099

>  <Molecule Name 2>
BTM01099

>  <InChI>
InChI=1S/C22H46O11S/c1-2-3-4-5-6-7-8-26-9-10-27-11-12-28-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-34(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
OYCWUCBSNYQDHD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O11S

>  <Major_Isotope_Mass>
518.276083

>  <ALogP>
-3.0905

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01099

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFHWPIOCOJORMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O8/c1-2-3-4-5-6-7-9-24-11-13-26-15-17-28-19-21-30-22-20-29-18-16-27-14-12-25-10-8-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
QFHWPIOCOJORMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
438.3192

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0 CFG=1
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0 CFG=2
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 17 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 19 20 CFG=3
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVk^cfjS\lvow]bTuUUUUUUX\`qJ@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_C\}

>  <Molecule Name>
BTM01100

>  <Molecule Name 2>
BTM01100

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m1/s1

>  <InChiKey>
GHUDYWOSAPLSBB-NDUBUUGFSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)O)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01100

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0 CFG=2
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0 CFG=1
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0 CFG=2
M  V30 19 O 6.0621 1.0 0.0 0
M  V30 20 O 4.3301 3.0 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVkASfnQSQJJYKSQZDRfjjjjjjkAdzQP@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?u{vH_Wx?

>  <Molecule Name>
BTM01101

>  <Molecule Name 2>
BTM01101

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m1/s1

>  <InChiKey>
BKXUYQRZSOZAAH-NDUBUUGFSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)O)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01101

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 O 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 O 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 O 6.0621 3.0 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0 CFG=2
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0 CFG=1
M  V30 16 C 0.866 0.9999 0.0 0 CFG=2
M  V30 17 O 0.866 2.9999 0.0 0
M  V30 18 C 2.598 3.0 0.0 0
M  V30 19 O 0.0 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 2.598 4.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVkARVjS\lvo\wbTuUUUUUUXLgSr@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}u?q~Ox`B_c~H_Xa}

>  <Molecule Name>
BTM01102

>  <Molecule Name 2>
BTM01102

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)/t3-,4+,5?,6?,7?,8+,9?,11?

>  <InChiKey>
QUQZPUFOTJWFQU-ZLTXZMARSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)OC1OC(C(O)=O)C(C(C1O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01102

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0 CFG=1
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0 CFG=2
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0 CFG=1
M  V30 19 O 6.0621 1.0 0.0 0
M  V30 20 O 4.3301 3.0 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVkASfnQSQJJYKSQZDRfjjjjjjkAhyQ`@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?u{vH_Wx?

>  <Molecule Name>
BTM01103

>  <Molecule Name 2>
BTM01103

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m0/s1

>  <InChiKey>
BKXUYQRZSOZAAH-IBIINKBGSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)OC1OC(C(O)=O)C(C(C1O)O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01103

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0 CFG=2
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0 CFG=1
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=1
M  V30 16 1 17 15
M  V30 17 1 17 18 CFG=1
M  V30 18 1 19 17
M  V30 19 1 19 20 CFG=1
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVk^cfjS\lvow]bTuUUUUUUX]@iL@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_C\}

>  <Molecule Name>
BTM01104

>  <Molecule Name 2>
BTM01104

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)/t3-,4+,5+,6?,7?,8?,9?,11?/m0/s1

>  <InChiKey>
GHUDYWOSAPLSBB-IBIINKBGSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](COC1OC(C(O)=O)C(C(C1O)O)O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01104

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0 CFG=1
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0 CFG=2
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBz]l@cIICeMMLmUUUXrFJ`@ !BmGos^x`BupJH_X`B_`BH_Wx?b@I~@Ha}b@H

>  <Molecule Name>
BTM01105

>  <Molecule Name 2>
BTM01105

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+/m1/s1

>  <InChiKey>
ZFGJAEHXRZEFTP-WISUUJSJSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01105

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0 CFG=2
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0 CFG=1
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=1
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=1
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBz]l@cIICeMMLmUUUXtEK@@ !BmGos^x`BupJH_X`B_`BH_Wx?b@I~@Ha}b@H

>  <Molecule Name>
BTM01106

>  <Molecule Name 2>
BTM01106

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+/m0/s1

>  <InChiKey>
ZFGJAEHXRZEFTP-VPENINKCSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](COS(O)(=O)=O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01106

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 3.8971 0.0 0.0 0 CFG=1
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=2
M  V30 11 O 3.8971 -3.0 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=3
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBE]l@cIIChhmBmUUUYRZR`@ !BmGos^}\Bb@KW_]\B_c}~@M]}bGu~O}\Buwt

>  <Molecule Name>
BTM01107

>  <Molecule Name 2>
BTM01107

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+/m1/s1

>  <InChiKey>
KPDSGASJKGAXBV-WISUUJSJSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01107

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 3.9641 0.6339 0.0 0
M  V30 3 O 2.9641 2.366 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBESl@cIIChhilmUUUYRZ\`@ !BPA[JK}]}_`A~Oxa}uwu~Oxc|_c?W?Ha}uwt

>  <Molecule Name>
BTM01108

>  <Molecule Name 2>
BTM01108

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+

>  <InChiKey>
JYHTXGIHRGIQLX-SCDXWVJYSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)O)OS(O)(=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01108

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 7 C 3.8971 0.0 0.0 0 CFG=2
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=1
M  V30 11 O 3.8971 -3.0 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBE]l@cIIChhmBmUUUYTYS@@ !BmGos^}\Bb@KW_]\B_c}~@M]}bGu~O}\Buwt

>  <Molecule Name>
BTM01109

>  <Molecule Name 2>
BTM01109

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+/m0/s1

>  <InChiKey>
KPDSGASJKGAXBV-VPENINKCSA-N

>  <SMILES>
C([C@@H]([C@H]([C@@H](CO)OS(O)(=O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01109

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_SMILE>
C([C@@H]([C@H]([C@@H](CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-SCDXWVJYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly`H@O@PSdmVRdwKMkzheMUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM01110

>  <Molecule Name 2>
BTM01110

>  <InChI>
InChI=1S/C10H19NO8/c12-3-1-11-2-4-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10-15H,1-4H2,(H,16,17)

>  <InChiKey>
GXJPLJMUOYURLH-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO8

>  <Major_Isotope_Mass>
281.111067

>  <ALogP>
-2.9393

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01110

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNCCO

>  <Precursor_InChI>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

>  <Precursor_InChIKey>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.0789

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVJ`NaLIPBLddNRRVjj`@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01111

>  <Molecule Name 2>
BTM01111

>  <InChI>
InChI=1S/C4H11NO5S/c6-3-1-5-2-4-10-11(7,8)9/h5-6H,1-4H2,(H,7,8,9)

>  <InChiKey>
ZNKHFMAZRBUUST-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO5S

>  <Major_Isotope_Mass>
185.035793

>  <ALogP>
-1.3434

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01111

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNCCO

>  <Precursor_InChI>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

>  <Precursor_InChIKey>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.0789

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPK@@@DBNIMKODjamgdfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01112

>  <Molecule Name 2>
BTM01112

>  <InChI>
InChI=1S/C33H64O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39-16-17-40-18-19-41-20-21-42-22-23-43-24-25-44-26-27-45-33-30(36)28(34)29(35)31(46-33)32(37)38/h28-31,33-36H,2-27H2,1H3,(H,37,38)

>  <InChiKey>
OOLMDRSFKSBRCO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H64O13

>  <Major_Isotope_Mass>
668.434692

>  <ALogP>
-6.5715

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01112

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQJWZWGHDANNST-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-29-18-20-31-22-24-33-26-27-34-25-23-32-21-19-30-17-15-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
CQJWZWGHDANNST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
492.4026

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZPEH@HDLBNEK@lf`@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01113

>  <Molecule Name 2>
BTM01113

>  <InChI>
InChI=1S/C27H56O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31-16-17-32-18-19-33-20-21-34-22-23-35-24-25-36-26-27-37-38(28,29)30/h2-27H2,1H3,(H,28,29,30)

>  <InChiKey>
LAHLDTQQNUSFTC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H56O10S

>  <Major_Isotope_Mass>
572.359419

>  <ALogP>
-4.9756

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01113

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQJWZWGHDANNST-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-29-18-20-31-22-24-33-26-27-34-25-23-32-21-19-30-17-15-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
CQJWZWGHDANNST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
492.4026

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 51.9615 -0.5 0.0 0
M  V30 2 C 51.0954 0.0 0.0 0
M  V30 3 O 51.0954 0.9999 0.0 0
M  V30 4 C 50.2294 -0.4999 0.0 0
M  V30 5 O 49.3634 0.0 0.0 0
M  V30 6 C 50.2294 -1.5 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 51.0954 -2.0 0.0 0
M  V30 9 C 49.3634 -1.9999 0.0 0
M  V30 10 O 47.6313 0.0 0.0 0
M  V30 11 C 48.4974 -1.4999 0.0 0
M  V30 12 O 49.3634 -2.9999 0.0 0
M  V30 13 C 46.7653 -0.5 0.0 0
M  V30 14 O 47.6313 -1.9999 0.0 0
M  V30 15 C 45.8993 0.0 0.0 0
M  V30 16 O 45.0333 -0.5 0.0 0
M  V30 17 C 44.1672 0.0 0.0 0
M  V30 18 C 43.3012 -0.5 0.0 0
M  V30 19 O 42.4352 0.0 0.0 0
M  V30 20 C 41.5692 -0.5 0.0 0
M  V30 21 C 40.7031 0.0 0.0 0
M  V30 22 O 39.8371 -0.5 0.0 0
M  V30 23 C 38.9711 0.0 0.0 0
M  V30 24 C 38.1051 -0.5 0.0 0
M  V30 25 O 37.239 0.0 0.0 0
M  V30 26 C 36.373 -0.5 0.0 0
M  V30 27 C 35.507 0.0 0.0 0
M  V30 28 O 34.641 -0.5 0.0 0
M  V30 29 C 33.7749 0.0 0.0 0
M  V30 30 C 32.9089 -0.5 0.0 0
M  V30 31 O 32.0429 0.0 0.0 0
M  V30 32 C 31.1769 -0.5 0.0 0
M  V30 33 C 30.3108 0.0 0.0 0
M  V30 34 O 29.4448 -0.5 0.0 0
M  V30 35 C 28.5788 0.0 0.0 0
M  V30 36 C 27.7128 -0.5 0.0 0
M  V30 37 O 26.8467 0.0 0.0 0
M  V30 38 C 25.9807 -0.5 0.0 0
M  V30 39 C 25.1147 0.0 0.0 0
M  V30 40 O 24.2487 -0.5 0.0 0
M  V30 41 C 23.3826 0.0 0.0 0
M  V30 42 C 22.5166 -0.5 0.0 0
M  V30 43 O 21.6506 0.0 0.0 0
M  V30 44 C 20.7846 -0.5 0.0 0
M  V30 45 C 19.9185 0.0 0.0 0
M  V30 46 O 19.0525 -0.5 0.0 0
M  V30 47 C 18.1865 0.0 0.0 0
M  V30 48 C 17.3205 -0.5 0.0 0
M  V30 49 O 16.4544 0.0 0.0 0
M  V30 50 C 15.5884 -0.5 0.0 0
M  V30 51 C 14.7224 0.0 0.0 0
M  V30 52 O 13.8564 -0.5 0.0 0
M  V30 53 C 12.9903 0.0 0.0 0
M  V30 54 C 12.1243 -0.5 0.0 0
M  V30 55 O 11.2583 0.0 0.0 0
M  V30 56 C 10.3923 -0.5 0.0 0
M  V30 57 C 9.5262 0.0 0.0 0
M  V30 58 C 8.6602 -0.5 0.0 0
M  V30 59 C 7.7942 0.0 0.0 0
M  V30 60 C 6.9282 -0.5 0.0 0
M  V30 61 C 6.0621 0.0 0.0 0
M  V30 62 C 5.1961 -0.5 0.0 0
M  V30 63 C 4.3301 0.0 0.0 0
M  V30 64 C 3.4641 -0.5 0.0 0
M  V30 65 C 2.598 0.0 0.0 0
M  V30 66 C 1.732 -0.5 0.0 0
M  V30 67 C 0.866 0.0 0.0 0
M  V30 68 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gbIDAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjjHTMUUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01114

>  <Molecule Name 2>
BTM01114

>  <InChI>
InChI=1S/C47H92O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-53-14-15-54-16-17-55-18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-28-29-61-30-31-62-32-33-63-34-35-64-36-37-65-38-39-66-40-41-67-47-44(50)42(48)43(49)45(68-47)46(51)52/h42-45,47-50H,2-41H2,1H3,(H,51,52)

>  <InChiKey>
NCDBYOOJYKWCBO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H92O21

>  <Major_Isotope_Mass>
992.61311

>  <ALogP>
-7.0427

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01114

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMTPRWOJUQONJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O15/c1-2-3-4-5-6-7-8-9-10-11-12-14-43-16-18-45-20-22-47-24-26-49-28-30-51-32-34-53-36-38-55-40-41-56-39-37-54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44-15-13-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
IMTPRWOJUQONJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
816.581

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 48.4974 -0.5 0.0 0
M  V30 2 O 47.9974 -1.366 0.0 0
M  V30 3 O 48.9974 0.366 0.0 0
M  V30 4 O 47.6313 0.0 0.0 0
M  V30 5 O 49.3634 -0.9999 0.0 0
M  V30 6 C 46.7653 -0.5 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 45.0333 -0.5 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 C 43.3012 -0.5 0.0 0
M  V30 11 O 42.4352 0.0 0.0 0
M  V30 12 C 41.5692 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 39.8371 -0.5 0.0 0
M  V30 15 C 38.9711 0.0 0.0 0
M  V30 16 C 38.1051 -0.5 0.0 0
M  V30 17 O 37.239 0.0 0.0 0
M  V30 18 C 36.373 -0.5 0.0 0
M  V30 19 C 35.507 0.0 0.0 0
M  V30 20 O 34.641 -0.5 0.0 0
M  V30 21 C 33.7749 0.0 0.0 0
M  V30 22 C 32.9089 -0.5 0.0 0
M  V30 23 O 32.0429 0.0 0.0 0
M  V30 24 C 31.1769 -0.5 0.0 0
M  V30 25 C 30.3108 0.0 0.0 0
M  V30 26 O 29.4448 -0.5 0.0 0
M  V30 27 C 28.5788 0.0 0.0 0
M  V30 28 C 27.7128 -0.5 0.0 0
M  V30 29 O 26.8467 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 C 25.1147 0.0 0.0 0
M  V30 32 O 24.2487 -0.5 0.0 0
M  V30 33 C 23.3826 0.0 0.0 0
M  V30 34 C 22.5166 -0.5 0.0 0
M  V30 35 O 21.6506 0.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 C 19.9185 0.0 0.0 0
M  V30 38 O 19.0525 -0.5 0.0 0
M  V30 39 C 18.1865 0.0 0.0 0
M  V30 40 C 17.3205 -0.5 0.0 0
M  V30 41 O 16.4544 0.0 0.0 0
M  V30 42 C 15.5884 -0.5 0.0 0
M  V30 43 C 14.7224 0.0 0.0 0
M  V30 44 O 13.8564 -0.5 0.0 0
M  V30 45 C 12.9903 0.0 0.0 0
M  V30 46 C 12.1243 -0.5 0.0 0
M  V30 47 O 11.2583 0.0 0.0 0
M  V30 48 C 10.3923 -0.5 0.0 0
M  V30 49 C 9.5262 0.0 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 7.7942 0.0 0.0 0
M  V30 52 C 6.9282 -0.5 0.0 0
M  V30 53 C 6.0621 0.0 0.0 0
M  V30 54 C 5.1961 -0.5 0.0 0
M  V30 55 C 4.3301 0.0 0.0 0
M  V30 56 C 3.4641 -0.5 0.0 0
M  V30 57 C 2.598 0.0 0.0 0
M  V30 58 C 1.732 -0.5 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec}pDh@HDLBNEK@lficodZQ]WP@cIICdddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01115

>  <Molecule Name 2>
BTM01115

>  <InChI>
InChI=1S/C41H84O18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-45-14-15-46-16-17-47-18-19-48-20-21-49-22-23-50-24-25-51-26-27-52-28-29-53-30-31-54-32-33-55-34-35-56-36-37-57-38-39-58-40-41-59-60(42,43)44/h2-41H2,1H3,(H,42,43,44)

>  <InChiKey>
BRJUINAQXNSFBR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H84O18S

>  <Major_Isotope_Mass>
896.537837

>  <ALogP>
-5.4468

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01115

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMTPRWOJUQONJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O15/c1-2-3-4-5-6-7-8-9-10-11-12-14-43-16-18-45-20-22-47-24-26-49-28-30-51-32-34-53-36-38-55-40-41-56-39-37-54-35-33-52-31-29-50-27-25-48-23-21-46-19-17-44-15-13-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
IMTPRWOJUQONJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
816.581

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -5.25 0.0 0
M  V30 2 C 11.6913 -4.5 0.0 0
M  V30 3 O 10.3923 -5.25 0.0 0
M  V30 4 C 11.6913 -3.0 0.0 0
M  V30 5 O 10.3923 -2.25 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 12.9904 -0.75 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 11.6913 0.0 0.0 0
M  V30 12 O 14.2894 0.0 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 11.6913 1.5 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 7.2452 1.299 0.0 0
M  V30 19 C 5.7451 1.299 0.0 0
M  V30 20 C 6.4952 -3.0 0.0 0
M  V30 21 C 9.0932 -3.0 0.0 0
M  V30 22 O 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 2.598 -2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVkU{dTtRbfRttbbZf`eMUUUUUUSU@@@ !B_`CW@hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}_c}JDD@i_c?W?Ha}_c?WoXa}_c~H?@

>  <Molecule Name>
BTM01116

>  <Molecule Name 2>
BTM01116

>  <InChI>
InChI=1S/C18H32O9/c1-8(2)14(18(5,6)7-25-16(24)9(3)4)27-17-12(21)10(19)11(20)13(26-17)15(22)23/h8-14,17,19-21H,7H2,1-6H3,(H,22,23)

>  <InChiKey>
UFNDUQVECWBZFS-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)OC(=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O9

>  <Major_Isotope_Mass>
392.204633

>  <ALogP>
-0.0135

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01116

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DAFHKNAQFPVRKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)OC(=O)C(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
DAFHKNAQFPVRKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 9.8432 -1.7009 0.0 0
M  V30 3 O 8.3432 -4.299 0.0 0
M  V30 4 O 7.7942 -2.25 0.0 0
M  V30 5 O 10.3923 -3.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 7.2452 1.299 0.0 0
M  V30 11 C 5.7452 1.299 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 3.8971 0.0 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 1.299 1.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@r@HHpRw`AFRRGQRJIjZKUUUTuPiP@ !BraA@J]\B_c}~@M_|bOsW__MxmGbH_Wx@u?sW_Wx?u?sW_Wx@

>  <Molecule Name>
BTM01117

>  <Molecule Name 2>
BTM01117

>  <InChI>
InChI=1S/C12H24O6S/c1-8(2)10(18-19(14,15)16)12(5,6)7-17-11(13)9(3)4/h8-10H,7H2,1-6H3,(H,14,15,16)

>  <InChiKey>
ZUKJNCIYENYNPN-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)OS(O)(=O)=O)(C)C)OC(=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O6S

>  <Major_Isotope_Mass>
296.129359

>  <ALogP>
1.5824

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01117

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DAFHKNAQFPVRKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)OC(=O)C(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
DAFHKNAQFPVRKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.5 0.0 0
M  V30 2 C 35.507 0.0 0.0 0
M  V30 3 O 35.507 0.9999 0.0 0
M  V30 4 C 34.641 -0.4999 0.0 0
M  V30 5 O 33.7749 0.0 0.0 0
M  V30 6 C 34.641 -1.5 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 35.507 -2.0 0.0 0
M  V30 9 C 33.7749 -1.9999 0.0 0
M  V30 10 O 32.0429 0.0 0.0 0
M  V30 11 C 32.9089 -1.4999 0.0 0
M  V30 12 O 33.7749 -2.9999 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 32.0429 -1.9999 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 O 29.4448 -0.5 0.0 0
M  V30 17 C 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 O 26.8467 0.0 0.0 0
M  V30 20 C 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 O 24.2487 -0.5 0.0 0
M  V30 23 C 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 O 21.6506 0.0 0.0 0
M  V30 26 C 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 O 19.0525 -0.5 0.0 0
M  V30 29 C 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 C 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 O 13.8564 -0.5 0.0 0
M  V30 35 C 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 C 11.2583 0.0 0.0 0
M  V30 38 C 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edtpG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUUQEFjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01118

>  <Molecule Name 2>
BTM01118

>  <InChI>
InChI=1S/C36H70O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-36-33(39)31(37)32(38)34(50-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
OWHVJUGVTLQCJA-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O14

>  <Major_Isotope_Mass>
726.476557

>  <ALogP>
-6.9904

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01118

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUFWXADACDFZNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-19-21-34-23-25-36-27-29-38-30-28-37-26-24-35-22-20-33-18-16-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
IUFWXADACDFZNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
550.4444

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.9089 -0.5 0.0 0
M  V30 2 O 32.4089 -1.366 0.0 0
M  V30 3 O 33.4089 0.366 0.0 0
M  V30 4 O 32.0429 0.0 0.0 0
M  V30 5 O 33.7749 -0.9999 0.0 0
M  V30 6 C 31.1769 -0.5 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 29.4448 -0.5 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 C 27.7128 -0.5 0.0 0
M  V30 11 O 26.8467 0.0 0.0 0
M  V30 12 C 25.9807 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 24.2487 -0.5 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 C 22.5166 -0.5 0.0 0
M  V30 17 O 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 O 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 O 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 O 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeYPMH@HDLBNEK@lfi`@cIICddddddddddddddddddmUUUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01119

>  <Molecule Name 2>
BTM01119

>  <InChI>
InChI=1S/C30H62O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-18-35-19-20-36-21-22-37-23-24-38-25-26-39-27-28-40-29-30-41-42(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
XCQRYIWECQVQIJ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O11S

>  <Major_Isotope_Mass>
630.401284

>  <ALogP>
-5.3945

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01119

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUFWXADACDFZNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-32-19-21-34-23-25-36-27-29-38-30-28-37-26-24-35-22-20-33-18-16-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
IUFWXADACDFZNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
550.4444

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 40.7031 3.0 0.0 0
M  V30 2 C 39.8371 2.5 0.0 0
M  V30 3 O 38.9711 3.0 0.0 0
M  V30 4 C 39.8371 1.5 0.0 0
M  V30 5 O 38.9711 1.0 0.0 0
M  V30 6 C 40.7031 1.0 0.0 0
M  V30 7 C 38.9711 0.0 0.0 0
M  V30 8 O 41.5692 1.5 0.0 0
M  V30 9 C 40.7031 0.0 0.0 0
M  V30 10 O 38.1051 -0.5 0.0 0
M  V30 11 C 39.8371 -0.4999 0.0 0
M  V30 12 O 41.5692 -0.4999 0.0 0
M  V30 13 C 37.239 0.0 0.0 0
M  V30 14 O 39.8371 -1.4999 0.0 0
M  V30 15 C 36.373 -0.5 0.0 0
M  V30 16 O 35.507 0.0 0.0 0
M  V30 17 C 34.641 -0.5 0.0 0
M  V30 18 C 33.7749 0.0 0.0 0
M  V30 19 O 32.9089 -0.5 0.0 0
M  V30 20 C 32.0429 0.0 0.0 0
M  V30 21 C 31.1769 -0.5 0.0 0
M  V30 22 O 30.3108 0.0 0.0 0
M  V30 23 C 29.4448 -0.5 0.0 0
M  V30 24 C 28.5788 0.0 0.0 0
M  V30 25 O 27.7128 -0.5 0.0 0
M  V30 26 C 26.8467 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 O 25.1147 0.0 0.0 0
M  V30 29 C 24.2487 -0.5 0.0 0
M  V30 30 C 23.3826 0.0 0.0 0
M  V30 31 O 22.5166 -0.5 0.0 0
M  V30 32 C 21.6506 0.0 0.0 0
M  V30 33 C 20.7846 -0.5 0.0 0
M  V30 34 O 19.9185 0.0 0.0 0
M  V30 35 C 19.0525 -0.5 0.0 0
M  V30 36 C 18.1865 0.0 0.0 0
M  V30 37 O 17.3205 -0.5 0.0 0
M  V30 38 C 16.4544 0.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 O 14.7224 0.0 0.0 0
M  V30 41 C 13.8564 -0.5 0.0 0
M  V30 42 C 12.9903 0.0 0.0 0
M  V30 43 O 12.1243 -0.5 0.0 0
M  V30 44 C 11.2583 0.0 0.0 0
M  V30 45 C 10.3923 -0.5 0.0 0
M  V30 46 O 9.5262 0.0 0.0 0
M  V30 47 C 8.6602 -0.5 0.0 0
M  V30 48 C 7.7942 0.0 0.0 0
M  V30 49 C 6.9282 -0.5 0.0 0
M  V30 50 C 6.0621 0.0 0.0 0
M  V30 51 C 5.1961 -0.5 0.0 0
M  V30 52 C 4.3301 0.0 0.0 0
M  V30 53 C 3.4641 -0.5 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiypD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01120

>  <Molecule Name 2>
BTM01120

>  <InChI>
InChI=1S/C39H76O18/c1-2-3-4-5-6-7-8-9-10-11-45-12-13-46-14-15-47-16-17-48-18-19-49-20-21-50-22-23-51-24-25-52-26-27-53-28-29-54-30-31-55-32-33-56-39-36(42)34(40)35(41)37(57-39)38(43)44/h34-37,39-42H,2-33H2,1H3,(H,43,44)

>  <InChiKey>
FGSZYMQQOLOOGA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H76O18

>  <Major_Isotope_Mass>
832.503166

>  <ALogP>
-6.074

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01120

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RXAFFGIGHRRHMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O12/c1-2-3-4-5-6-7-8-9-10-12-35-14-16-37-18-20-39-22-24-41-26-28-43-30-32-45-33-31-44-29-27-42-25-23-40-21-19-38-17-15-36-13-11-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
RXAFFGIGHRRHMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
656.471

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 0.0 0.0 0
M  V30 2 O 39.4711 -0.866 0.0 0
M  V30 3 O 38.4711 0.866 0.0 0
M  V30 4 O 38.1051 -0.5 0.0 0
M  V30 5 O 39.8371 0.5 0.0 0
M  V30 6 C 37.239 0.0 0.0 0
M  V30 7 C 36.373 -0.5 0.0 0
M  V30 8 O 35.507 0.0 0.0 0
M  V30 9 C 34.641 -0.5 0.0 0
M  V30 10 C 33.7749 0.0 0.0 0
M  V30 11 O 32.9089 -0.5 0.0 0
M  V30 12 C 32.0429 0.0 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 30.3108 0.0 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 C 28.5788 0.0 0.0 0
M  V30 17 O 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 C 25.9807 -0.5 0.0 0
M  V30 20 O 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 C 23.3826 0.0 0.0 0
M  V30 23 O 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 C 20.7846 -0.5 0.0 0
M  V30 26 O 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 C 18.1865 0.0 0.0 0
M  V30 29 O 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 C 15.5884 -0.5 0.0 0
M  V30 32 O 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 C 12.9903 0.0 0.0 0
M  V30 35 O 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 C 10.3923 -0.5 0.0 0
M  V30 38 O 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehppOH@HDLBNEK@lficodZP@cIICdddddddddddddddddddddejjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01121

>  <Molecule Name 2>
BTM01121

>  <InChI>
InChI=1S/C33H68O15S/c1-2-3-4-5-6-7-8-9-10-11-37-12-13-38-14-15-39-16-17-40-18-19-41-20-21-42-22-23-43-24-25-44-26-27-45-28-29-46-30-31-47-32-33-48-49(34,35)36/h2-33H2,1H3,(H,34,35,36)

>  <InChiKey>
QWEBNMPCWYNKIR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H68O15S

>  <Major_Isotope_Mass>
736.427892

>  <ALogP>
-4.4781

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01121

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RXAFFGIGHRRHMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O12/c1-2-3-4-5-6-7-8-9-10-12-35-14-16-37-18-20-39-22-24-41-26-28-43-30-32-45-33-31-44-29-27-42-25-23-40-21-19-38-17-15-36-13-11-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
RXAFFGIGHRRHMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
656.471

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 O 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PC@@@DBNIMKODjamdfyYm_UUUUUUUUUDTZjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01122

>  <Molecule Name 2>
BTM01122

>  <InChI>
InChI=1S/C31H60O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-31-28(34)26(32)27(33)29(43-31)30(35)36/h26-29,31-34H,2-25H2,1H3,(H,35,36)

>  <InChiKey>
RIMMYHBWLRPKAR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H60O12

>  <Major_Isotope_Mass>
624.408477

>  <ALogP>
-6.4406

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01122

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLJQSDNNCMDXBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27-18-20-29-22-24-31-25-23-30-21-19-28-17-15-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
WLJQSDNNCMDXBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.3763

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTPIH@HDLBNEK@l`@cIICddddddddddddddejjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01123

>  <Molecule Name 2>
BTM01123

>  <InChI>
InChI=1S/C25H52O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-24-25-34-35(26,27)28/h2-25H2,1H3,(H,26,27,28)

>  <InChiKey>
HEWCDDVMIDULHC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H52O9S

>  <Major_Isotope_Mass>
528.333204

>  <ALogP>
-4.8447

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01123

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLJQSDNNCMDXBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27-18-20-29-22-24-31-25-23-30-21-19-28-17-15-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
WLJQSDNNCMDXBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.3763

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.5 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 27.2798 4.4999 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.4999 0.0 0
M  V30 6 C 29.8778 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 O 25.9807 -0.75 0.0 0
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.7499 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 -2.25 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 O 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 O 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 O 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 O 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPM@@@DBNIMKODjadfyYm_UUUUUTQQjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01124

>  <Molecule Name 2>
BTM01124

>  <InChI>
InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-22-19(25)17(23)18(24)20(33-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
YYVSQZNFXKIRIO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O11

>  <Major_Isotope_Mass>
482.272712

>  <ALogP>
-4.2937

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01124

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEOZZFHAVXYAMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
FEOZZFHAVXYAMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.2406

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 O 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@J@HHpSbkA@DYIH\dddddddddmUUUUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01125

>  <Molecule Name 2>
BTM01125

>  <InChI>
InChI=1S/C16H34O8S/c1-2-3-4-5-6-7-8-20-9-10-21-11-12-22-13-14-23-15-16-24-25(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
VKLHVDSKEAUBFU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O8S

>  <Major_Isotope_Mass>
386.197439

>  <ALogP>
-2.6978

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01125

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEOZZFHAVXYAMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
FEOZZFHAVXYAMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.2406

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 2.9999 0.0 0
M  V30 2 C 32.9089 2.5 0.0 0
M  V30 3 O 32.0429 3.0 0.0 0
M  V30 4 C 32.9089 1.4999 0.0 0
M  V30 5 O 32.0429 0.9999 0.0 0
M  V30 6 C 33.7749 0.9999 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 34.641 1.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 O 31.1769 -0.5 0.0 0
M  V30 11 C 32.9089 -0.5 0.0 0
M  V30 12 O 34.641 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 32.9089 -1.5 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 O 28.5788 0.0 0.0 0
M  V30 17 C 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 O 25.9807 -0.5 0.0 0
M  V30 20 C 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 O 23.3826 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 O 20.7846 -0.5 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 O 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 C 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUUDTZjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01126

>  <Molecule Name 2>
BTM01126

>  <InChI>
InChI=1S/C35H68O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-41-16-17-42-18-19-43-20-21-44-22-23-45-24-25-46-26-27-47-28-29-48-35-32(38)30(36)31(37)33(49-35)34(39)40/h30-33,35-38H,2-29H2,1H3,(H,39,40)

>  <InChiKey>
QWMHPOVNLYKLRO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H68O14

>  <Major_Isotope_Mass>
712.460907

>  <ALogP>
-6.7024

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01126

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KILNHBGGZFJSSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-31-18-20-33-22-24-35-26-28-37-29-27-36-25-23-34-21-19-32-17-15-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
KILNHBGGZFJSSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
536.4288

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.0429 0.0 0.0 0
M  V30 2 O 32.5429 -0.866 0.0 0
M  V30 3 O 31.5429 0.866 0.0 0
M  V30 4 O 31.1769 -0.5 0.0 0
M  V30 5 O 32.9089 0.4999 0.0 0
M  V30 6 C 30.3108 0.0 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 28.5788 0.0 0.0 0
M  V30 9 C 27.7128 -0.5 0.0 0
M  V30 10 C 26.8467 0.0 0.0 0
M  V30 11 O 25.9807 -0.5 0.0 0
M  V30 12 C 25.1147 0.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 23.3826 0.0 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 O 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQPMH@HDLBNEK@lfi`@cIICdddddddddddddddddejjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01127

>  <Molecule Name 2>
BTM01127

>  <InChI>
InChI=1S/C29H60O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38-26-27-39-28-29-40-41(30,31)32/h2-29H2,1H3,(H,30,31,32)

>  <InChiKey>
OQKKHCQHLXTNMR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H60O11S

>  <Major_Isotope_Mass>
616.385634

>  <ALogP>
-5.1065

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01127

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KILNHBGGZFJSSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-31-18-20-33-22-24-35-26-28-37-29-27-36-25-23-34-21-19-32-17-15-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
KILNHBGGZFJSSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
536.4288

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 O 2.598 -1.9999 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@X@@HIrVkNSdm\bfbTTrVabb`eMUUUSTsP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwq~Owx@MsvHoS\}

>  <Molecule Name>
BTM01128

>  <Molecule Name 2>
BTM01128

>  <InChI>
InChI=1S/C10H12O12/c11-2-3(12)5(8(18)19)21-10(4(2)13)22-9(20)1(6(14)15)7(16)17/h1-5,10-13H,(H,14,15)(H,16,17)(H,18,19)

>  <InChiKey>
FMGARUHRAQRZKE-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(C(O)=O)C(O)=O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O12

>  <Major_Isotope_Mass>
324.032876

>  <ALogP>
-2.6663

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01128

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKGQUTNLMXNUME-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(C(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4O6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
RKGQUTNLMXNUME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0007

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 5.1961 1.4999 0.0 0
M  V30 8 O 3.4641 1.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnN@IAFxSoHihhiThuSMS@@ !B_`BH@m\B_`CW_]_|bOq~O}_|uwwW@gx@uwt

>  <Molecule Name>
BTM01129

>  <Molecule Name 2>
BTM01129

>  <InChI>
InChI=1S/C6H7NO7/c8-2(9)1-7-4(10)3(5(11)12)6(13)14/h3H,1H2,(H,7,10)(H,8,9)(H,11,12)(H,13,14)

>  <InChiKey>
RXCPXAOHJQGTOX-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(C(O)=O)C(O)=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7NO7

>  <Major_Isotope_Mass>
205.022252

>  <ALogP>
-1.7007

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01129

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKGQUTNLMXNUME-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(C(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H4O6/c5-2(6)1(3(7)8)4(9)10/h1H,(H,5,6)(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
RKGQUTNLMXNUME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0007

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}aH@O@PSdmVruInV[Wv]TRfjjjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}uwp

>  <Molecule Name>
BTM01130

>  <Molecule Name 2>
BTM01130

>  <InChI>
InChI=1S/C13H25NO9/c1-14(2-5-21-7-4-15)3-6-22-13-10(18)8(16)9(17)11(23-13)12(19)20/h8-11,13,15-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
PXVHTQVQUOUTNJ-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCOCCO)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H25NO9

>  <Major_Isotope_Mass>
339.152931

>  <ALogP>
-2.5343

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01130

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCOCCO)C)O

>  <Precursor_InChI>
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

>  <Precursor_InChIKey>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.1208

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 N 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}aH@D`PSdmV|uInV[WuV\Rfjjjjjjj@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKu~PD`BrKt

>  <Molecule Name>
BTM01131

>  <Molecule Name 2>
BTM01131

>  <InChI>
InChI=1S/C13H25NO9/c1-14(2-4-15)3-5-21-6-7-22-13-10(18)8(16)9(17)11(23-13)12(19)20/h8-11,13,15-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
OLMCLSFEJVKEGV-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCOCCOC1OC(C(O)=O)C(C(C1O)O)O)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H25NO9

>  <Major_Isotope_Mass>
339.152931

>  <ALogP>
-2.5343

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01131

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCOCCO)C)O

>  <Precursor_InChI>
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

>  <Precursor_InChIKey>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.1208

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.4999 0.0 0
M  V30 7 C 5.1961 -1.4999 0.0 0
M  V30 8 O 5.1961 -4.4999 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 6.0621 -1.0 0.0 0
M  V30 16 O 3.4641 -1.4999 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 O 2.598 0.0 0.0 0
M  V30 20 O 7.7942 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}aHDI@PSfoIrvTyEMDhieHlbedISUUUUUUU@@@ !B_c~Ho]]}u?q~O}]}bGwW_]_|_c}~Owx@eR}_Em]}u?q_JWx@eR?W?Gx@u?p

>  <Molecule Name>
BTM01132

>  <Molecule Name 2>
BTM01132

>  <InChI>
InChI=1S/C13H25NO9/c1-14(2-4-15,3-6-22-7-5-16)12-10(19)8(17)9(18)11(23-12)13(20)21/h8-12,15-19H,2-7H2,1H3/p+1

>  <InChiKey>
ICMZRVGDPYWZJY-UHFFFAOYSA-O

>  <SMILES>
C(C[N+](CCOCCO)(C)C1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H26NO9

>  <Major_Isotope_Mass>
340.160756

>  <ALogP>
-4.2976

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01132

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCOCCO)C)O

>  <Precursor_InChI>
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

>  <Precursor_InChIKey>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.1208

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^F`NaLKW@HrRPyJKIIZjjj`@ !B|wbt^Ha}uwvH@ha}bOrH_Wx@b@JH_Xc|bGvH@`

>  <Molecule Name>
BTM01133

>  <Molecule Name 2>
BTM01133

>  <InChI>
InChI=1S/C7H17NO6S/c1-8(2-5-13-7-4-9)3-6-14-15(10,11)12/h9H,2-7H2,1H3,(H,10,11,12)

>  <InChiKey>
WDOLQQBRSZFOGC-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCOCCO)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H17NO6S

>  <Major_Isotope_Mass>
243.077658

>  <ALogP>
-0.9384

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01133

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCOCCO)C)O

>  <Precursor_InChI>
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

>  <Precursor_InChIKey>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.1208

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^F`EaLKg@HrRPyIIQYZjjj`@ !BbscTNOA}mwwp_OC}|Gsp__A||Owp_Gy?|Gwp_@

>  <Molecule Name>
BTM01134

>  <Molecule Name 2>
BTM01134

>  <InChI>
InChI=1S/C7H17NO6S/c1-8(2-4-9)3-5-13-6-7-14-15(10,11)12/h9H,2-7H2,1H3,(H,10,11,12)

>  <InChiKey>
ZHCHDCOTNCBKOS-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCOCCOS(O)(=O)=O)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H17NO6S

>  <Major_Isotope_Mass>
243.077658

>  <ALogP>
-0.9384

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01134

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCOCCO)C)O

>  <Precursor_InChI>
InChI=1S/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

>  <Precursor_InChIKey>
DHFGYXVVIQTUSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.1208

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 48.4974 -0.4999 0.0 0
M  V30 2 C 47.6313 0.0 0.0 0
M  V30 3 O 47.6313 1.0 0.0 0
M  V30 4 C 46.7653 -0.4999 0.0 0
M  V30 5 O 45.8993 0.0 0.0 0
M  V30 6 C 46.7653 -1.5 0.0 0
M  V30 7 C 45.0333 -0.5 0.0 0
M  V30 8 O 47.6313 -2.0 0.0 0
M  V30 9 C 45.8993 -1.9999 0.0 0
M  V30 10 O 44.1672 0.0 0.0 0
M  V30 11 C 45.0333 -1.4999 0.0 0
M  V30 12 O 45.8993 -2.9999 0.0 0
M  V30 13 C 43.3012 -0.5 0.0 0
M  V30 14 O 44.1672 -1.9999 0.0 0
M  V30 15 C 42.4352 0.0 0.0 0
M  V30 16 O 41.5692 -0.5 0.0 0
M  V30 17 C 40.7031 0.0 0.0 0
M  V30 18 C 39.8371 -0.5 0.0 0
M  V30 19 O 38.9711 0.0 0.0 0
M  V30 20 C 38.1051 -0.5 0.0 0
M  V30 21 C 37.239 0.0 0.0 0
M  V30 22 O 36.373 -0.5 0.0 0
M  V30 23 C 35.507 0.0 0.0 0
M  V30 24 C 34.641 -0.5 0.0 0
M  V30 25 O 33.7749 0.0 0.0 0
M  V30 26 C 32.9089 -0.5 0.0 0
M  V30 27 C 32.0429 0.0 0.0 0
M  V30 28 O 31.1769 -0.5 0.0 0
M  V30 29 C 30.3108 0.0 0.0 0
M  V30 30 C 29.4448 -0.5 0.0 0
M  V30 31 O 28.5788 0.0 0.0 0
M  V30 32 C 27.7128 -0.5 0.0 0
M  V30 33 C 26.8467 0.0 0.0 0
M  V30 34 O 25.9807 -0.5 0.0 0
M  V30 35 C 25.1147 0.0 0.0 0
M  V30 36 C 24.2487 -0.5 0.0 0
M  V30 37 O 23.3826 0.0 0.0 0
M  V30 38 C 22.5166 -0.5 0.0 0
M  V30 39 C 21.6506 0.0 0.0 0
M  V30 40 O 20.7846 -0.5 0.0 0
M  V30 41 C 19.9185 0.0 0.0 0
M  V30 42 C 19.0525 -0.5 0.0 0
M  V30 43 O 18.1865 0.0 0.0 0
M  V30 44 C 17.3205 -0.5 0.0 0
M  V30 45 C 16.4544 0.0 0.0 0
M  V30 46 O 15.5884 -0.5 0.0 0
M  V30 47 C 14.7224 0.0 0.0 0
M  V30 48 C 13.8564 -0.5 0.0 0
M  V30 49 O 12.9903 0.0 0.0 0
M  V30 50 C 12.1243 -0.5 0.0 0
M  V30 51 C 11.2583 0.0 0.0 0
M  V30 52 O 10.3923 -0.5 0.0 0
M  V30 53 C 9.5262 0.0 0.0 0
M  V30 54 C 8.6602 -0.5 0.0 0
M  V30 55 C 7.7942 0.0 0.0 0
M  V30 56 C 6.9282 -0.5 0.0 0
M  V30 57 C 6.0621 0.0 0.0 0
M  V30 58 C 5.1961 -0.5 0.0 0
M  V30 59 C 4.3301 0.0 0.0 0
M  V30 60 C 3.4641 -0.5 0.0 0
M  V30 61 C 2.598 0.0 0.0 0
M  V30 62 C 1.732 -0.5 0.0 0
M  V30 63 C 0.866 0.0 0.0 0
M  V30 64 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
g`HD@T@@@B@apdZKGaITF[GdHerUV`vYInV[WuUUUUUUUUUUUUUUUQBajjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01135

>  <Molecule Name 2>
BTM01135

>  <InChI>
InChI=1S/C44H86O20/c1-2-3-4-5-6-7-8-9-10-11-12-50-13-14-51-15-16-52-17-18-53-19-20-54-21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-33-34-61-35-36-62-37-38-63-44-41(47)39(45)40(46)42(64-44)43(48)49/h39-42,44-47H,2-38H2,1H3,(H,48,49)

>  <InChiKey>
SWNZUNGCRWKJFX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H86O20

>  <Major_Isotope_Mass>
934.571245

>  <ALogP>
-6.6238

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01135

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QOAOXEXLYDNOBL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
QOAOXEXLYDNOBL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
758.5391

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 45.0333 -0.5 0.0 0
M  V30 2 O 44.5333 -1.366 0.0 0
M  V30 3 O 45.5333 0.366 0.0 0
M  V30 4 O 44.1672 0.0 0.0 0
M  V30 5 O 45.8993 -0.9999 0.0 0
M  V30 6 C 43.3012 -0.5 0.0 0
M  V30 7 C 42.4352 0.0 0.0 0
M  V30 8 O 41.5692 -0.5 0.0 0
M  V30 9 C 40.7031 0.0 0.0 0
M  V30 10 C 39.8371 -0.5 0.0 0
M  V30 11 O 38.9711 0.0 0.0 0
M  V30 12 C 38.1051 -0.5 0.0 0
M  V30 13 C 37.239 0.0 0.0 0
M  V30 14 O 36.373 -0.5 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 C 34.641 -0.5 0.0 0
M  V30 17 O 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 C 32.0429 0.0 0.0 0
M  V30 20 O 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 C 29.4448 -0.5 0.0 0
M  V30 23 O 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 C 26.8467 0.0 0.0 0
M  V30 26 O 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 C 24.2487 -0.5 0.0 0
M  V30 29 O 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 C 21.6506 0.0 0.0 0
M  V30 32 O 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 C 19.0525 -0.5 0.0 0
M  V30 35 O 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 C 16.4544 0.0 0.0 0
M  V30 38 O 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 C 13.8564 -0.5 0.0 0
M  V30 41 O 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 C 11.2583 0.0 0.0 0
M  V30 44 O 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 C 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea~pHh@HDLBNEK@lficodZQ]P@cIICdddddddddddddddddddddddddmUUUUUUUUUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01136

>  <Molecule Name 2>
BTM01136

>  <InChI>
InChI=1S/C38H78O17S/c1-2-3-4-5-6-7-8-9-10-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-33-34-53-35-36-54-37-38-55-56(39,40)41/h2-38H2,1H3,(H,39,40,41)

>  <InChiKey>
OCKUGZYOPAHNJR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H78O17S

>  <Major_Isotope_Mass>
838.495972

>  <ALogP>
-5.0279

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01136

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QOAOXEXLYDNOBL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O14/c1-2-3-4-5-6-7-8-9-10-11-13-40-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41-14-12-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
QOAOXEXLYDNOBL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
758.5391

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 -3.0 0.0 0
M  V30 2 C 0.0 -2.25 0.0 0
M  V30 3 O 0.0 -0.75 0.0 0
M  V30 4 C 1.299 -3.0 0.0 0
M  V30 5 O 2.598 -2.25 0.0 0
M  V30 6 C 1.299 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -5.25 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 2.598 -6.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0 CFG=2
M  V30 16 C 6.4951 0.0 0.0 0 CFG=2
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 3.8971 1.4999 0.0 0 CFG=1
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 O 2.598 2.2499 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 O 9.0932 0.0 0.0 0
M  V30 24 O 5.1961 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVkARUoTfyYm^yn|RfjjjjjjjbFceyQ`@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@gy__dCHoU\}rKu~Wt`B_e?HoP

>  <Molecule Name>
BTM01137

>  <Molecule Name 2>
BTM01137

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6?,7?,8?,9+,10?,12?/m0/s1

>  <InChiKey>
OHTNMYPJEDXEKA-RMNBRYFZSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01137

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=1
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0 CFG=2
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=1
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 17 18 CFG=1
M  V30 18 1 19 17
M  V30 19 1 19 20 CFG=1
M  V30 20 1 21 19
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVk^cfoTfyYm_n{lRfjjjjjjjbN`XeE`@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_Gx@MswW_@

>  <Molecule Name>
BTM01138

>  <Molecule Name 2>
BTM01138

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

>  <InChiKey>
ITKVPEKYGFDVPF-DOTHTIOXSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01138

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=1
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=2
M  V30 19 O 3.4641 1.5 0.0 0
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=1
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 21 18
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVkASfo\bfbTTrVfbtLpeMUUUUUUUDMGRJK@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@_c?W_M]|_`@wOWx?uwpwOP

>  <Molecule Name>
BTM01139

>  <Molecule Name 2>
BTM01139

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5+,6+,7?,8?,9?,10?,12?/m0/s1

>  <InChiKey>
OCJBPOSXCXOOOX-DOTHTIOXSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01139

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 -3.0 0.0 0
M  V30 2 C 0.0 -2.25 0.0 0
M  V30 3 O 0.0 -0.75 0.0 0
M  V30 4 C 1.299 -3.0 0.0 0
M  V30 5 O 2.598 -2.25 0.0 0
M  V30 6 C 1.299 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -5.25 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 2.598 -6.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0 CFG=2
M  V30 16 C 6.4951 0.0 0.0 0 CFG=1
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 3.8971 1.4999 0.0 0 CFG=2
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 O 2.598 2.2499 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 O 9.0932 0.0 0.0 0
M  V30 24 O 5.1961 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVkARUoTfyYm^yn|RfjjjjjjjbFcezQP@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@m_|_c}~@Ha}bGvH@`

>  <Molecule Name>
BTM01140

>  <Molecule Name 2>
BTM01140

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6?,7?,8?,9-,10?,12?/m1/s1

>  <InChiKey>
OHTNMYPJEDXEKA-LACKLXEWSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)OC1OC(C(O)=O)C(C(C1O)O)O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01140

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=2
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0 CFG=2
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=2
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=1
M  V30 16 1 17 15
M  V30 17 1 17 18 CFG=1
M  V30 18 1 19 17
M  V30 19 1 19 20 CFG=1
M  V30 20 1 21 19
M  V30 21 1 21 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVk^cfoTfyYm_n{lRfjjjjjjjbNPXeEP@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_Gx@MswW_@

>  <Molecule Name>
BTM01141

>  <Molecule Name 2>
BTM01141

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(14)5(16)6(17)4(15)2-23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m1/s1

>  <InChiKey>
ITKVPEKYGFDVPF-DVJKFDBISA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)COC1OC(C(O)=O)C(C(C1O)O)O)O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01141

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=2
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=2
M  V30 19 O 3.4641 1.5 0.0 0
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=2
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 21 18
M  V30 21 1 21 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@X@@HIrVkASfo\bfbTTrVfbtLpeMUUUUUUUDLgRJJ`@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@_c?W_M]|_`@wOWx?uwpwOP

>  <Molecule Name>
BTM01142

>  <Molecule Name 2>
BTM01142

>  <InChI>
InChI=1S/C12H22O12/c13-1-3(15)5(16)6(17)4(2-14)23-12-9(20)7(18)8(19)10(24-12)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4+,5-,6-,7?,8?,9?,10?,12?/m1/s1

>  <InChiKey>
OCJBPOSXCXOOOX-DVJKFDBISA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)CO)O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O12

>  <Major_Isotope_Mass>
358.111126

>  <ALogP>
-4.5849

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01142

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=2
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=1
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=1
M  V30 12 1 13 11
M  V30 13 1 13 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpSdmV|@HrRPySSSSKUUUUDYAQRM@@ !BmGos^}_|bOsW_]\B_`CW_Wx?u?q~@M]}_c?W@m]}

>  <Molecule Name>
BTM01143

>  <Molecule Name 2>
BTM01143

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

>  <InChiKey>
JNVOBTXGBVNCGD-SLPGGIOYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01143

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=2
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=2
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=1
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=1
M  V30 12 1 13 11
M  V30 13 1 13 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpSdmV|@HrRPySSSSKUUUUDXaQRL`@ !BmGos^}_|bOsW_]\B_`CW_Wx?u?q~@M]}_c?W@m]}

>  <Molecule Name>
BTM01144

>  <Molecule Name 2>
BTM01144

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

>  <InChiKey>
JNVOBTXGBVNCGD-JGWLITMVSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)COS(O)(=O)=O)O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01144

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0 CFG=1
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 O 3.4641 1.4999 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 1.732 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpPRcN|@HrRPzJJZ[KUUUUDiFKbe@@ !BraA@J]\B_c}~@M\Bb@I~@M]}_`BH_Wx?upJH@m]}

>  <Molecule Name>
BTM01145

>  <Molecule Name 2>
BTM01145

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

>  <InChiKey>
LDNMCMXCEWXJEF-SLPGGIOYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01145

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 3.4641 1.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 13 10
M  V30 13 1 13 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpPRmV|@HrRPzJKPsKUUUUDiFRRM@@ !BmGos^x`BupJH_X`B_c}~@Ha}uwu~Ox`B_`BH_X`B

>  <Molecule Name>
BTM01146

>  <Molecule Name 2>
BTM01146

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5+,6+/m0/s1

>  <InChiKey>
NLBOJNGOBPPHJS-SLPGGIOYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](OS(O)(=O)=O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01146

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 4.3301 0.0 0.0 0 CFG=1
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0 CFG=2
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 O 3.4641 1.4999 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 1.732 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpPRcN|@HrRPzJJZ[KUUUUDiFKdd`@ !BraA@J]\B_c}~@M\Bb@I~@M]}_`BH_Wx?upJH@m]}

>  <Molecule Name>
BTM01147

>  <Molecule Name 2>
BTM01147

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

>  <InChiKey>
LDNMCMXCEWXJEF-JGWLITMVSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](O)CO)OS(O)(=O)=O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01147

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 3.4641 1.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=2
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 13 10
M  V30 13 1 13 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AJ@HHpPRmV|@HrRPzJKPsKUUUUDhfRRL`@ !BmGos^x`BupJH_X`B_c}~@Ha}uwu~Ox`B_`BH_X`B

>  <Molecule Name>
BTM01148

>  <Molecule Name 2>
BTM01148

>  <InChI>
InChI=1S/C6H14O9S/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)/t3-,4+,5-,6-/m1/s1

>  <InChiKey>
NLBOJNGOBPPHJS-JGWLITMVSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](OS(O)(=O)=O)CO)O)([C@H](O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O9S

>  <Major_Isotope_Mass>
262.035853

>  <ALogP>
-2.989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01148

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](O)CO)O)([C@H](O)CO)O

>  <Precursor_InChI>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <Precursor_InChIKey>
FBPFZTCFMRRESA-JGWLITMVSA-N

>  <Precursor_Major_Isotope_Mass>
182.079

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKODfyYm_UUUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01149

>  <Molecule Name 2>
BTM01149

>  <InChI>
InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-17-18-31-24-21(27)19(25)20(26)22(32-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
IQKWCDKKKITJSM-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O8

>  <Major_Isotope_Mass>
462.319268

>  <ALogP>
-6.205

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01149

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSAMVJAGJWGWTQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
FSAMVJAGJWGWTQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}AR@HHpS`@cIICdddddddddmUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01150

>  <Molecule Name 2>
BTM01150

>  <InChI>
InChI=1S/C18H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23-24(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
HKQRNFNHJGCLST-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O5S

>  <Major_Isotope_Mass>
366.243995

>  <ALogP>
-4.6091

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01150

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSAMVJAGJWGWTQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
FSAMVJAGJWGWTQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -5.25 0.0 0
M  V30 2 C 24.6817 -4.5 0.0 0
M  V30 3 O 23.3827 -5.25 0.0 0
M  V30 4 C 24.6817 -3.0 0.0 0
M  V30 5 O 23.3827 -2.25 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3827 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 O 27.2798 0.0 0.0 0
M  V30 13 N 20.7846 -0.75 0.0 0 CHG=1
M  V30 14 O 24.6817 1.5 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 20.0346 -2.049 0.0 0
M  V30 17 C 21.5346 -2.049 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8875 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXN@HC@DBNIMKCIrJZIQSIZSEIIIIIIBJMUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01151

>  <Molecule Name 2>
BTM01151

>  <InChI>
InChI=1S/C24H47NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2,3)32-24-21(28)19(26)20(27)22(31-24)23(29)30/h19-22,24,26-28H,4-18H2,1-3H3/p+1

>  <InChiKey>
MSTKTYWSVBQRCB-UHFFFAOYSA-O

>  <SMILES>
[N+](CCCCCCCCCCCCCCCC)(C)(OC1OC(C(O)C(O)C1O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H48NO7

>  <Major_Isotope_Mass>
462.343078

>  <ALogP>
-7.3134

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01151

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBOBFGGLRNWLIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](CCCCCCCCCCCCCCCC)(C)([O-])C

>  <Precursor_InChI>
InChI=1S/C18H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2,3)20/h4-18H2,1-3H3

>  <Precursor_InChIKey>
IBOBFGGLRNWLIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.3031

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01152

>  <Molecule Name 2>
BTM01152

>  <InChI>
InChI=1S/C31H60O15/c1-2-3-4-5-6-7-8-9-37-10-11-38-12-13-39-14-15-40-16-17-41-18-19-42-20-21-43-22-23-44-24-25-45-31-28(34)26(32)27(33)29(46-31)30(35)36/h26-29,31-34H,2-25H2,1H3,(H,35,36)

>  <InChiKey>
WCDISDUEVSJXOZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H60O15

>  <Major_Isotope_Mass>
672.393221

>  <ALogP>
-5.1053

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01152

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQSKOFXNLZGQLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O9/c1-2-3-4-5-6-7-8-10-27-12-14-29-16-18-31-20-22-33-24-25-34-23-21-32-19-17-30-15-13-28-11-9-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
JQSKOFXNLZGQLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
496.3611

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZPCH@HDLBNEK@lfic`@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01153

>  <Molecule Name 2>
BTM01153

>  <InChI>
InChI=1S/C25H52O12S/c1-2-3-4-5-6-7-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-38(26,27)28/h2-25H2,1H3,(H,26,27,28)

>  <InChiKey>
SEYNACZVHWVZAA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H52O12S

>  <Major_Isotope_Mass>
576.317948

>  <ALogP>
-3.5094

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01153

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQSKOFXNLZGQLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O9/c1-2-3-4-5-6-7-8-10-27-12-14-29-16-18-31-20-22-33-24-25-34-23-21-32-19-17-30-15-13-28-11-9-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
JQSKOFXNLZGQLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
496.3611

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 46.7653 -0.5 0.0 0
M  V30 2 C 45.8993 0.0 0.0 0
M  V30 3 O 45.8993 0.9999 0.0 0
M  V30 4 C 45.0333 -0.4999 0.0 0
M  V30 5 O 44.1672 0.0 0.0 0
M  V30 6 C 45.0333 -1.5 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 45.8993 -2.0 0.0 0
M  V30 9 C 44.1672 -1.9999 0.0 0
M  V30 10 O 42.4352 0.0 0.0 0
M  V30 11 C 43.3012 -1.4999 0.0 0
M  V30 12 O 44.1672 -2.9999 0.0 0
M  V30 13 C 41.5692 -0.5 0.0 0
M  V30 14 O 42.4352 -1.9999 0.0 0
M  V30 15 C 40.7031 0.0 0.0 0
M  V30 16 O 39.8371 -0.5 0.0 0
M  V30 17 C 38.9711 0.0 0.0 0
M  V30 18 C 38.1051 -0.5 0.0 0
M  V30 19 O 37.239 0.0 0.0 0
M  V30 20 C 36.373 -0.5 0.0 0
M  V30 21 C 35.507 0.0 0.0 0
M  V30 22 O 34.641 -0.5 0.0 0
M  V30 23 C 33.7749 0.0 0.0 0
M  V30 24 C 32.9089 -0.5 0.0 0
M  V30 25 O 32.0429 0.0 0.0 0
M  V30 26 C 31.1769 -0.5 0.0 0
M  V30 27 C 30.3108 0.0 0.0 0
M  V30 28 O 29.4448 -0.5 0.0 0
M  V30 29 C 28.5788 0.0 0.0 0
M  V30 30 C 27.7128 -0.5 0.0 0
M  V30 31 O 26.8467 0.0 0.0 0
M  V30 32 C 25.9807 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 O 24.2487 -0.5 0.0 0
M  V30 35 C 23.3826 0.0 0.0 0
M  V30 36 C 22.5166 -0.5 0.0 0
M  V30 37 O 21.6506 0.0 0.0 0
M  V30 38 C 20.7846 -0.5 0.0 0
M  V30 39 C 19.9185 0.0 0.0 0
M  V30 40 O 19.0525 -0.5 0.0 0
M  V30 41 C 18.1865 0.0 0.0 0
M  V30 42 C 17.3205 -0.5 0.0 0
M  V30 43 O 16.4544 0.0 0.0 0
M  V30 44 C 15.5884 -0.5 0.0 0
M  V30 45 C 14.7224 0.0 0.0 0
M  V30 46 O 13.8564 -0.5 0.0 0
M  V30 47 C 12.9903 0.0 0.0 0
M  V30 48 C 12.1243 -0.5 0.0 0
M  V30 49 C 11.2583 0.0 0.0 0
M  V30 50 C 10.3923 -0.5 0.0 0
M  V30 51 C 9.5262 0.0 0.0 0
M  V30 52 C 8.6602 -0.5 0.0 0
M  V30 53 C 7.7942 0.0 0.0 0
M  V30 54 C 6.9282 -0.5 0.0 0
M  V30 55 C 6.0621 0.0 0.0 0
M  V30 56 C 5.1961 -0.5 0.0 0
M  V30 57 C 4.3301 0.0 0.0 0
M  V30 58 C 3.4641 -0.5 0.0 0
M  V30 59 C 2.598 0.0 0.0 0
M  V30 60 C 1.732 -0.5 0.0 0
M  V30 61 C 0.866 0.0 0.0 0
M  V30 62 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egwpD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01154

>  <Molecule Name 2>
BTM01154

>  <InChI>
InChI=1S/C44H86O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-50-17-18-51-19-20-52-21-22-53-23-24-54-25-26-55-27-28-56-29-30-57-31-32-58-33-34-59-35-36-60-37-38-61-44-41(47)39(45)40(46)42(62-44)43(48)49/h39-42,44-47H,2-38H2,1H3,(H,48,49)

>  <InChiKey>
SXJZNJYIGSHVMV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H86O18

>  <Major_Isotope_Mass>
902.581416

>  <ALogP>
-7.514

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01154

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSHMHCPFFDEDHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-37-50-38-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
WSHMHCPFFDEDHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
726.5493

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 43.3012 -0.5 0.0 0
M  V30 2 O 42.8012 -1.366 0.0 0
M  V30 3 O 43.8012 0.366 0.0 0
M  V30 4 O 42.4352 0.0 0.0 0
M  V30 5 O 44.1672 -0.9999 0.0 0
M  V30 6 C 41.5692 -0.5 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 39.8371 -0.5 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 C 38.1051 -0.5 0.0 0
M  V30 11 O 37.239 0.0 0.0 0
M  V30 12 C 36.373 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 34.641 -0.5 0.0 0
M  V30 15 C 33.7749 0.0 0.0 0
M  V30 16 C 32.9089 -0.5 0.0 0
M  V30 17 O 32.0429 0.0 0.0 0
M  V30 18 C 31.1769 -0.5 0.0 0
M  V30 19 C 30.3108 0.0 0.0 0
M  V30 20 O 29.4448 -0.5 0.0 0
M  V30 21 C 28.5788 0.0 0.0 0
M  V30 22 C 27.7128 -0.5 0.0 0
M  V30 23 O 26.8467 0.0 0.0 0
M  V30 24 C 25.9807 -0.5 0.0 0
M  V30 25 C 25.1147 0.0 0.0 0
M  V30 26 O 24.2487 -0.5 0.0 0
M  V30 27 C 23.3826 0.0 0.0 0
M  V30 28 C 22.5166 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 C 20.7846 -0.5 0.0 0
M  V30 31 C 19.9185 0.0 0.0 0
M  V30 32 O 19.0525 -0.5 0.0 0
M  V30 33 C 18.1865 0.0 0.0 0
M  V30 34 C 17.3205 -0.5 0.0 0
M  V30 35 O 16.4544 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 C 14.7224 0.0 0.0 0
M  V30 38 O 13.8564 -0.5 0.0 0
M  V30 39 C 12.9903 0.0 0.0 0
M  V30 40 C 12.1243 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -0.5 0.0 0
M  V30 43 C 9.5262 0.0 0.0 0
M  V30 44 C 8.6602 -0.5 0.0 0
M  V30 45 C 7.7942 0.0 0.0 0
M  V30 46 C 6.9282 -0.5 0.0 0
M  V30 47 C 6.0621 0.0 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 3.4641 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 1.732 -0.5 0.0 0
M  V30 53 C 0.866 0.0 0.0 0
M  V30 54 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efzpOH@HDLBNEK@lficodZP@cIICddddddddddddddddddddddddmUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01155

>  <Molecule Name 2>
BTM01155

>  <InChI>
InChI=1S/C38H78O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-31-32-50-33-34-51-35-36-52-37-38-53-54(39,40)41/h2-38H2,1H3,(H,39,40,41)

>  <InChiKey>
BEOVGVNQBPNNFD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H78O15S

>  <Major_Isotope_Mass>
806.506143

>  <ALogP>
-5.9181

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01155

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSHMHCPFFDEDHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-37-50-38-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
WSHMHCPFFDEDHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
726.5493

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 O 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 O 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPM@@@DBNIMKODjadfyYm_UUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01156

>  <Molecule Name 2>
BTM01156

>  <InChI>
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-23-20(26)18(24)19(25)21(34-23)22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)

>  <InChiKey>
HLEOCUUIKBGOKM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O11

>  <Major_Isotope_Mass>
496.288362

>  <ALogP>
-4.5817

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01156

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMVZACIDVMMVJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O5/c1-2-3-4-5-6-7-8-10-19-12-14-21-16-17-22-15-13-20-11-9-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
DMVZACIDVMMVJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2562

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 O 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 O 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes@J@HHpSbkA@DYIH\dddddddddejjjjjjjh@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01157

>  <Molecule Name 2>
BTM01157

>  <InChI>
InChI=1S/C17H36O8S/c1-2-3-4-5-6-7-8-9-21-10-11-22-12-13-23-14-15-24-16-17-25-26(18,19)20/h2-17H2,1H3,(H,18,19,20)

>  <InChiKey>
ZFQIRWNQUXJHDS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O8S

>  <Major_Isotope_Mass>
400.213089

>  <ALogP>
-2.9858

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01157

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMVZACIDVMMVJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C17H36O5/c1-2-3-4-5-6-7-8-10-19-12-14-21-16-17-22-15-13-20-11-9-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
DMVZACIDVMMVJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2562

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 5.1961 -1.4999 0.0 0
M  V30 21 O 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAH@@HIrVkAJdwKMkwlzheMUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BOr~os\}bCtHO]]|_c|wOWx@uwpwO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM01158

>  <Molecule Name 2>
BTM01158

>  <InChI>
InChI=1S/C16H30O9/c1-4-5-6-22-7-9(2)23-8-10(3)24-16-13(19)11(17)12(18)14(25-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)

>  <InChiKey>
FXGYJYXWJBKWCU-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OC(COCCCC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O9

>  <Major_Isotope_Mass>
366.188983

>  <ALogP>
-2.9013

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01158

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUVLMZNMSPJDON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OC(COCCCC)C

>  <Precursor_InChI>
InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
CUVLMZNMSPJDON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.1568

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 5.1961 -1.4999 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@r@HHpPQ`AFRRGQYQYIKUUUUP@@ !BmGos^xc|u?rH_X`B_c~H_X`BbGu~@H`BbGvH?Ha}b@H

>  <Molecule Name>
BTM01159

>  <Molecule Name 2>
BTM01159

>  <InChI>
InChI=1S/C10H22O6S/c1-4-5-6-14-7-9(2)15-8-10(3)16-17(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)

>  <InChiKey>
AEONWICTRJUHTN-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OC(COCCCC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O6S

>  <Major_Isotope_Mass>
270.113709

>  <ALogP>
-1.3054

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01159

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUVLMZNMSPJDON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OC(COCCCC)C

>  <Precursor_InChI>
InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
CUVLMZNMSPJDON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.1568

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPI@@@DBNIMKODdfyYm_UUUUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01160

>  <Molecule Name 2>
BTM01160

>  <InChI>
InChI=1S/C28H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-28-25(31)23(29)24(30)26(37-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
OHFZOBWZONUVAZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O9

>  <Major_Isotope_Mass>
534.376783

>  <ALogP>
-6.9119

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01160

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILCOCZBHMDEIAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
ILCOCZBHMDEIAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.3446

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkg@r@HHpSb`AFRRGIIIIIIIIIIIKUUUUUUUUP@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01161

>  <Molecule Name 2>
BTM01161

>  <InChI>
InChI=1S/C22H46O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20-27-21-22-28-29(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
GDIVHKFTUWQPLS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O6S

>  <Major_Isotope_Mass>
438.30151

>  <ALogP>
-5.316

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01161

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILCOCZBHMDEIAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22-25-20-18-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
ILCOCZBHMDEIAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.3446

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 O 19.9185 0.0 0.0 0
M  V30 17 C 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 O 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PC@@@DBNIMKODjamdfyYm_UUUUUUUTQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01162

>  <Molecule Name 2>
BTM01162

>  <InChI>
InChI=1S/C27H52O12/c1-2-3-4-5-6-7-8-9-10-11-33-12-13-34-14-15-35-16-17-36-18-19-37-20-21-38-27-24(30)22(28)23(29)25(39-27)26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)

>  <InChiKey>
XFDKRNLNGRHYEL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H52O12

>  <Major_Isotope_Mass>
568.345877

>  <ALogP>
-5.2886

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01162

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKWBDGZSZXLHRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O6/c1-2-3-4-5-6-7-8-9-10-12-23-14-16-25-18-20-27-21-19-26-17-15-24-13-11-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
CKWBDGZSZXLHRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
392.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.074 0.0 0.0 0
M  V30 2 O 35.824 -1.299 0.0 0
M  V30 3 O 34.324 1.299 0.0 0
M  V30 4 O 33.7749 -0.75 0.0 0
M  V30 5 O 36.373 0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 0.0 0.0 0
M  V30 11 O 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 O 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 O 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooAJ@HHpSbkAr@HrRPyIIIIIIIIIIIIZjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01163

>  <Molecule Name 2>
BTM01163

>  <InChI>
InChI=1S/C21H44O9S/c1-2-3-4-5-6-7-8-9-10-11-25-12-13-26-14-15-27-16-17-28-18-19-29-20-21-30-31(22,23)24/h2-21H2,1H3,(H,22,23,24)

>  <InChiKey>
ULODDAFVKQSKRJ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H44O9S

>  <Major_Isotope_Mass>
472.270604

>  <ALogP>
-3.6927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01163

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKWBDGZSZXLHRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O6/c1-2-3-4-5-6-7-8-9-10-12-23-14-16-25-18-20-27-21-19-26-17-15-24-13-11-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
CKWBDGZSZXLHRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
392.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@H@@HIrVkAR[efu{uQJZjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|MswW_@

>  <Molecule Name>
BTM01164

>  <Molecule Name 2>
BTM01164

>  <InChI>
InChI=1S/C13H24O8/c1-3-4-5-19-6-7(2)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)

>  <InChiKey>
UAGQTOWMTARGDS-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O8

>  <Major_Isotope_Mass>
308.147118

>  <ALogP>
-2.7597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01164

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWNUSVWFHDHRCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCCCC

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
RWNUSVWFHDHRCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLJ`HSBD@cIIChldejjjhj`@ !Bu@^KA{]||Grw_[]|_g~w?[]|mwvw_K]}

>  <Molecule Name>
BTM01165

>  <Molecule Name 2>
BTM01165

>  <InChI>
InChI=1S/C7H16O5S/c1-3-4-5-11-6-7(2)12-13(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

>  <InChiKey>
FXAHFAUTAQKFHB-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O5S

>  <Major_Isotope_Mass>
212.071845

>  <ALogP>
-1.1638

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01165

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWNUSVWFHDHRCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCCCC

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
RWNUSVWFHDHRCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 44.1672 2.9999 0.0 0
M  V30 2 C 43.3012 2.5 0.0 0
M  V30 3 O 42.4352 3.0 0.0 0
M  V30 4 C 43.3012 1.4999 0.0 0
M  V30 5 O 42.4352 1.0 0.0 0
M  V30 6 C 44.1672 0.9999 0.0 0
M  V30 7 C 42.4352 0.0 0.0 0
M  V30 8 O 45.0333 1.4999 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 O 41.5692 -0.5 0.0 0
M  V30 11 C 43.3012 -0.4999 0.0 0
M  V30 12 O 45.0333 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 43.3012 -1.5 0.0 0
M  V30 15 C 39.8371 -0.5 0.0 0
M  V30 16 O 38.9711 0.0 0.0 0
M  V30 17 C 38.1051 -0.5 0.0 0
M  V30 18 C 37.239 0.0 0.0 0
M  V30 19 O 36.373 -0.5 0.0 0
M  V30 20 C 35.507 0.0 0.0 0
M  V30 21 C 34.641 -0.5 0.0 0
M  V30 22 O 33.7749 0.0 0.0 0
M  V30 23 C 32.9089 -0.5 0.0 0
M  V30 24 C 32.0429 0.0 0.0 0
M  V30 25 O 31.1769 -0.5 0.0 0
M  V30 26 C 30.3108 0.0 0.0 0
M  V30 27 C 29.4448 -0.5 0.0 0
M  V30 28 O 28.5788 0.0 0.0 0
M  V30 29 C 27.7128 -0.5 0.0 0
M  V30 30 C 26.8467 0.0 0.0 0
M  V30 31 O 25.9807 -0.5 0.0 0
M  V30 32 C 25.1147 0.0 0.0 0
M  V30 33 C 24.2487 -0.5 0.0 0
M  V30 34 O 23.3826 0.0 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 21.6506 0.0 0.0 0
M  V30 37 O 20.7846 -0.5 0.0 0
M  V30 38 C 19.9185 0.0 0.0 0
M  V30 39 C 19.0525 -0.5 0.0 0
M  V30 40 O 18.1865 0.0 0.0 0
M  V30 41 C 17.3205 -0.5 0.0 0
M  V30 42 C 16.4544 0.0 0.0 0
M  V30 43 O 15.5884 -0.5 0.0 0
M  V30 44 C 14.7224 0.0 0.0 0
M  V30 45 C 13.8564 -0.5 0.0 0
M  V30 46 C 12.9903 0.0 0.0 0
M  V30 47 C 12.1243 -0.5 0.0 0
M  V30 48 C 11.2583 0.0 0.0 0
M  V30 49 C 10.3923 -0.5 0.0 0
M  V30 50 C 9.5262 0.0 0.0 0
M  V30 51 C 8.6602 -0.5 0.0 0
M  V30 52 C 7.7942 0.0 0.0 0
M  V30 53 C 6.9282 -0.5 0.0 0
M  V30 54 C 6.0621 0.0 0.0 0
M  V30 55 C 5.1961 -0.5 0.0 0
M  V30 56 C 4.3301 0.0 0.0 0
M  V30 57 C 3.4641 -0.5 0.0 0
M  V30 58 C 2.598 0.0 0.0 0
M  V30 59 C 1.732 -0.5 0.0 0
M  V30 60 C 0.866 0.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek{pH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01166

>  <Molecule Name 2>
BTM01166

>  <InChI>
InChI=1S/C44H86O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-50-19-20-51-21-22-52-23-24-53-25-26-54-27-28-55-29-30-56-31-32-57-33-34-58-35-36-59-37-38-60-44-41(47)39(45)40(46)42(61-44)43(48)49/h39-42,44-47H,2-38H2,1H3,(H,48,49)

>  <InChiKey>
XWHHXUIEFKUNJX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H86O17

>  <Major_Isotope_Mass>
886.586501

>  <ALogP>
-7.9591

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01166

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HNUQMTZUNUBOLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
HNUQMTZUNUBOLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
710.5544

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 42.4352 0.0 0.0 0
M  V30 2 O 42.9352 -0.866 0.0 0
M  V30 3 O 41.9352 0.866 0.0 0
M  V30 4 O 41.5692 -0.5 0.0 0
M  V30 5 O 43.3012 0.4999 0.0 0
M  V30 6 C 40.7031 0.0 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 38.9711 0.0 0.0 0
M  V30 9 C 38.1051 -0.5 0.0 0
M  V30 10 C 37.239 0.0 0.0 0
M  V30 11 O 36.373 -0.5 0.0 0
M  V30 12 C 35.507 0.0 0.0 0
M  V30 13 C 34.641 -0.5 0.0 0
M  V30 14 O 33.7749 0.0 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 C 32.0429 0.0 0.0 0
M  V30 17 O 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 C 29.4448 -0.5 0.0 0
M  V30 20 O 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 C 26.8467 0.0 0.0 0
M  V30 23 O 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 C 24.2487 -0.5 0.0 0
M  V30 26 O 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 21.6506 0.0 0.0 0
M  V30 29 O 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 C 19.0525 -0.5 0.0 0
M  V30 32 O 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 C 16.4544 0.0 0.0 0
M  V30 35 O 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 C 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 C 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejrpGH@HDLBNEK@lficodP@cIICdddddddddddddddddddddddejjjjjjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01167

>  <Molecule Name 2>
BTM01167

>  <InChI>
InChI=1S/C38H78O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-27-28-47-29-30-48-31-32-49-33-34-50-35-36-51-37-38-52-53(39,40)41/h2-38H2,1H3,(H,39,40,41)

>  <InChiKey>
ILHWPRUDWYQJPW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H78O14S

>  <Major_Isotope_Mass>
790.511228

>  <ALogP>
-6.3632

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01167

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HNUQMTZUNUBOLQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
HNUQMTZUNUBOLQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
710.5544

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 52.8275 2.9999 0.0 0
M  V30 2 C 51.9615 2.5 0.0 0
M  V30 3 O 51.0954 3.0 0.0 0
M  V30 4 C 51.9615 1.4999 0.0 0
M  V30 5 O 51.0954 1.0 0.0 0
M  V30 6 C 52.8275 0.9999 0.0 0
M  V30 7 C 51.0954 0.0 0.0 0
M  V30 8 O 53.6935 1.4999 0.0 0
M  V30 9 C 52.8275 0.0 0.0 0
M  V30 10 O 50.2294 -0.5 0.0 0
M  V30 11 C 51.9615 -0.4999 0.0 0
M  V30 12 O 53.6935 -0.5 0.0 0
M  V30 13 C 49.3634 0.0 0.0 0
M  V30 14 O 51.9615 -1.5 0.0 0
M  V30 15 C 48.4974 -0.5 0.0 0
M  V30 16 O 47.6313 0.0 0.0 0
M  V30 17 C 46.7653 -0.5 0.0 0
M  V30 18 C 45.8993 0.0 0.0 0
M  V30 19 O 45.0333 -0.5 0.0 0
M  V30 20 C 44.1672 0.0 0.0 0
M  V30 21 C 43.3012 -0.5 0.0 0
M  V30 22 O 42.4352 0.0 0.0 0
M  V30 23 C 41.5692 -0.5 0.0 0
M  V30 24 C 40.7031 0.0 0.0 0
M  V30 25 O 39.8371 -0.5 0.0 0
M  V30 26 C 38.9711 0.0 0.0 0
M  V30 27 C 38.1051 -0.5 0.0 0
M  V30 28 O 37.239 0.0 0.0 0
M  V30 29 C 36.373 -0.5 0.0 0
M  V30 30 C 35.507 0.0 0.0 0
M  V30 31 O 34.641 -0.5 0.0 0
M  V30 32 C 33.7749 0.0 0.0 0
M  V30 33 C 32.9089 -0.5 0.0 0
M  V30 34 O 32.0429 0.0 0.0 0
M  V30 35 C 31.1769 -0.5 0.0 0
M  V30 36 C 30.3108 0.0 0.0 0
M  V30 37 O 29.4448 -0.5 0.0 0
M  V30 38 C 28.5788 0.0 0.0 0
M  V30 39 C 27.7128 -0.5 0.0 0
M  V30 40 O 26.8467 0.0 0.0 0
M  V30 41 C 25.9807 -0.5 0.0 0
M  V30 42 C 25.1147 0.0 0.0 0
M  V30 43 O 24.2487 -0.5 0.0 0
M  V30 44 C 23.3826 0.0 0.0 0
M  V30 45 C 22.5166 -0.5 0.0 0
M  V30 46 O 21.6506 0.0 0.0 0
M  V30 47 C 20.7846 -0.5 0.0 0
M  V30 48 C 19.9185 0.0 0.0 0
M  V30 49 O 19.0525 -0.5 0.0 0
M  V30 50 C 18.1865 0.0 0.0 0
M  V30 51 C 17.3205 -0.5 0.0 0
M  V30 52 O 16.4544 0.0 0.0 0
M  V30 53 C 15.5884 -0.5 0.0 0
M  V30 54 C 14.7224 0.0 0.0 0
M  V30 55 O 13.8564 -0.5 0.0 0
M  V30 56 C 12.9903 0.0 0.0 0
M  V30 57 C 12.1243 -0.5 0.0 0
M  V30 58 C 11.2583 0.0 0.0 0
M  V30 59 C 10.3923 -0.5 0.0 0
M  V30 60 C 9.5262 0.0 0.0 0
M  V30 61 C 8.6602 -0.5 0.0 0
M  V30 62 C 7.7942 0.0 0.0 0
M  V30 63 C 6.9282 -0.5 0.0 0
M  V30 64 C 6.0621 0.0 0.0 0
M  V30 65 C 5.1961 -0.5 0.0 0
M  V30 66 C 4.3301 0.0 0.0 0
M  V30 67 C 3.4641 -0.5 0.0 0
M  V30 68 C 2.598 0.0 0.0 0
M  V30 69 C 1.732 -0.5 0.0 0
M  V30 70 C 0.866 0.0 0.0 0
M  V30 71 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnODAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjjjHTMUUUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01168

>  <Molecule Name 2>
BTM01168

>  <InChI>
InChI=1S/C50H98O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-56-17-18-57-19-20-58-21-22-59-23-24-60-25-26-61-27-28-62-29-30-63-31-32-64-33-34-65-35-36-66-37-38-67-39-40-68-41-42-69-43-44-70-50-47(53)45(51)46(52)48(71-50)49(54)55/h45-48,50-53H,2-44H2,1H3,(H,54,55)

>  <InChiKey>
JYCNFUGKUSYAKE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H98O21

>  <Major_Isotope_Mass>
1034.66006

>  <ALogP>
-7.9067

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01168

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SYEBNAKNKFUFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C44H90O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-43-44-59-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45/h45H,2-44H2,1H3

>  <Precursor_InChIKey>
SYEBNAKNKFUFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
858.6279

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 51.0954 0.0 0.0 0
M  V30 2 O 51.5954 -0.866 0.0 0
M  V30 3 O 50.5954 0.866 0.0 0
M  V30 4 O 50.2294 -0.5 0.0 0
M  V30 5 O 51.9615 0.4999 0.0 0
M  V30 6 C 49.3634 0.0 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 47.6313 0.0 0.0 0
M  V30 9 C 46.7653 -0.5 0.0 0
M  V30 10 C 45.8993 0.0 0.0 0
M  V30 11 O 45.0333 -0.5 0.0 0
M  V30 12 C 44.1672 0.0 0.0 0
M  V30 13 C 43.3012 -0.5 0.0 0
M  V30 14 O 42.4352 0.0 0.0 0
M  V30 15 C 41.5692 -0.5 0.0 0
M  V30 16 C 40.7031 0.0 0.0 0
M  V30 17 O 39.8371 -0.5 0.0 0
M  V30 18 C 38.9711 0.0 0.0 0
M  V30 19 C 38.1051 -0.5 0.0 0
M  V30 20 O 37.239 0.0 0.0 0
M  V30 21 C 36.373 -0.5 0.0 0
M  V30 22 C 35.507 0.0 0.0 0
M  V30 23 O 34.641 -0.5 0.0 0
M  V30 24 C 33.7749 0.0 0.0 0
M  V30 25 C 32.9089 -0.5 0.0 0
M  V30 26 O 32.0429 0.0 0.0 0
M  V30 27 C 31.1769 -0.5 0.0 0
M  V30 28 C 30.3108 0.0 0.0 0
M  V30 29 O 29.4448 -0.5 0.0 0
M  V30 30 C 28.5788 0.0 0.0 0
M  V30 31 C 27.7128 -0.5 0.0 0
M  V30 32 O 26.8467 0.0 0.0 0
M  V30 33 C 25.9807 -0.5 0.0 0
M  V30 34 C 25.1147 0.0 0.0 0
M  V30 35 O 24.2487 -0.5 0.0 0
M  V30 36 C 23.3826 0.0 0.0 0
M  V30 37 C 22.5166 -0.5 0.0 0
M  V30 38 O 21.6506 0.0 0.0 0
M  V30 39 C 20.7846 -0.5 0.0 0
M  V30 40 C 19.9185 0.0 0.0 0
M  V30 41 O 19.0525 -0.5 0.0 0
M  V30 42 C 18.1865 0.0 0.0 0
M  V30 43 C 17.3205 -0.5 0.0 0
M  V30 44 O 16.4544 0.0 0.0 0
M  V30 45 C 15.5884 -0.5 0.0 0
M  V30 46 C 14.7224 0.0 0.0 0
M  V30 47 O 13.8564 -0.5 0.0 0
M  V30 48 C 12.9903 0.0 0.0 0
M  V30 49 C 12.1243 -0.5 0.0 0
M  V30 50 C 11.2583 0.0 0.0 0
M  V30 51 C 10.3923 -0.5 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 C 8.6602 -0.5 0.0 0
M  V30 54 C 7.7942 0.0 0.0 0
M  V30 55 C 6.9282 -0.5 0.0 0
M  V30 56 C 6.0621 0.0 0.0 0
M  V30 57 C 5.1961 -0.5 0.0 0
M  V30 58 C 4.3301 0.0 0.0 0
M  V30 59 C 3.4641 -0.5 0.0 0
M  V30 60 C 2.598 0.0 0.0 0
M  V30 61 C 1.732 -0.5 0.0 0
M  V30 62 C 0.866 0.0 0.0 0
M  V30 63 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eowpDh@HDLBNEK@lficodZQ]WP@cIICddddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01169

>  <Molecule Name 2>
BTM01169

>  <InChI>
InChI=1S/C44H90O18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-48-17-18-49-19-20-50-21-22-51-23-24-52-25-26-53-27-28-54-29-30-55-31-32-56-33-34-57-35-36-58-37-38-59-39-40-60-41-42-61-43-44-62-63(45,46)47/h2-44H2,1H3,(H,45,46,47)

>  <InChiKey>
PKVNMOYSYLTLCS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H90O18S

>  <Major_Isotope_Mass>
938.584787

>  <ALogP>
-6.3108

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01169

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SYEBNAKNKFUFQW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C44H90O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-46-19-21-48-23-25-50-27-29-52-31-33-54-35-37-56-39-41-58-43-44-59-42-40-57-38-36-55-34-32-53-30-28-51-26-24-49-22-20-47-18-16-45/h45H,2-44H2,1H3

>  <Precursor_InChIKey>
SYEBNAKNKFUFQW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
858.6279

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.9282 1.5 0.0 0
M  V30 2 C -6.0621 1.0 0.0 0
M  V30 3 O -5.1961 1.5 0.0 0
M  V30 4 C -6.0621 0.0 0.0 0
M  V30 5 O -5.1961 -0.4999 0.0 0
M  V30 6 C -6.9282 -0.4999 0.0 0
M  V30 7 C -5.1961 -1.4999 0.0 0
M  V30 8 O -7.7942 0.0 0.0 0
M  V30 9 C -6.9282 -1.4999 0.0 0
M  V30 10 O -4.3301 -1.9999 0.0 0
M  V30 11 C -6.0621 -1.9999 0.0 0
M  V30 12 O -7.7942 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 O -6.0621 -2.9999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 -2.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -4.3301 0.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 1.0 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.5 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0 CFG=1
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.866 -1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -1.5 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -1.4999 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 26 24
M  V30 26 1 26 27
M  V30 27 1 26 28 CFG=1
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 31 30
M  V30 31 1 31 32
M  V30 32 1 31 33 CFG=1
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 36 35
M  V30 36 1 36 37
M  V30 37 1 36 38 CFG=1
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 9 11
M  V30 44 1 19 21
M  V30 45 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 26 31 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em[PA@@@DBNIMKNdfyYm^yf}~]YugVDTRJFfZjjj`Hbjjjjjjjbpfctq`@ !BBCvH_Gx?u{vHOWy?bOr~os^}bCtHOS]|_c|woWx@M?q~Os]|BGq~@C^}_`@w_C]|M{vUxM|iwqZUxM|Ve^@K~}|Ve^C_EiW`B?o_EiW`wqZUx@o{

>  <Molecule Name>
BTM01170

>  <Molecule Name 2>
BTM01170

>  <InChI>
InChI=1S/C35H58O8/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-35(8)19-17-26-25(7)30(23(5)24(6)31(26)43-35)41-34-29(38)27(36)28(37)32(42-34)33(39)40/h20-22,27-29,32,34,36-38H,9-19H2,1-8H3,(H,39,40)/t21-,22-,27?,28?,29?,32?,34?,35-/m1/s1

>  <InChiKey>
HRPYJVSOZWQCCM-ZTHRGLOHSA-N

>  <SMILES>
O1C2=C(CC[C@@]1(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C(=C(C(=C2C)C)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H58O8

>  <Major_Isotope_Mass>
606.413169

>  <ALogP>
3.0538

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01170

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVJHHUAWPYXKBD-IEOSBIPESA-N

>  <Precursor_SMILE>
O1C2=C(CC[C@@]1(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C(=C(C(=C2C)C)O)C

>  <Precursor_InChI>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

>  <Precursor_InChIKey>
GVJHHUAWPYXKBD-IEOSBIPESA-N

>  <Precursor_Major_Isotope_Mass>
430.381

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 O 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 O 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVk^RdwKMkzjjjbTuUUUUUUUT@@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01171

>  <Molecule Name 2>
BTM01171

>  <InChI>
InChI=1S/C18H34O9/c1-2-3-4-5-6-7-8-24-9-10-25-11-12-26-18-15(21)13(19)14(20)16(27-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

>  <InChiKey>
STASKBYDYFMSSF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O9

>  <Major_Isotope_Mass>
394.220283

>  <ALogP>
-4.0319

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01171

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDSYZZUVPRGESW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C12H26O3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
NDSYZZUVPRGESW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.1881

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@r@HHpSb`AFRRGIIIIIIKUUUUU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01172

>  <Molecule Name 2>
BTM01172

>  <InChI>
InChI=1S/C12H26O6S/c1-2-3-4-5-6-7-8-16-9-10-17-11-12-18-19(13,14)15/h2-12H2,1H3,(H,13,14,15)

>  <InChiKey>
VGKQCQQCKMWDMH-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O6S

>  <Major_Isotope_Mass>
298.14501

>  <ALogP>
-2.436

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01172

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDSYZZUVPRGESW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C12H26O3/c1-2-3-4-5-6-7-9-14-11-12-15-10-8-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
NDSYZZUVPRGESW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.1881

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 -1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0 CHG=-1
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 O 3.4641 1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju`jBDTYpRkQSdhLQDl{HiEDcheELhgAjfjjjij@@ !BPBeUKxa}_`At~u|i_c?W?Ha}|@I~wxa}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM01173

>  <Molecule Name 2>
BTM01173

>  <InChI>
InChI=1S/C9H14BrNO10/c10-9(1-12,11(18)19)2-20-8-5(15)3(13)4(14)6(21-8)7(16)17/h3-6,8,12-15H,1-2H2,(H,16,17)

>  <InChiKey>
PSTGAILNKFPYGU-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C(Br)(CO)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14BrNO10

>  <Major_Isotope_Mass>
374.980108

>  <ALogP>
-1.1168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01173

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVDKZNITIUWNER-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C(Br)(CO)CO

>  <Precursor_InChI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

>  <Precursor_InChIKey>
LVDKZNITIUWNER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.948

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 -1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0 CFG=2
M  V30 3 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0 CHG=-1
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 O 3.4641 1.5 0.0 0
M  V30 10 S 0.0 -0.5 0.0 0
M  V30 11 O -0.4999 0.366 0.0 0
M  V30 12 O 0.4999 -1.366 0.0 0
M  V30 13 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNNQDinE]LLRPaI[lbdTRNdjfjVbJ@@ !B|wcW?Hc||wm~@M]}bGu_Ehc||wbt^Ha}

>  <Molecule Name>
BTM01174

>  <Molecule Name 2>
BTM01174

>  <InChI>
InChI=1S/C3H6BrNO7S/c4-3(1-6,5(7)8)2-12-13(9,10)11/h6H,1-2H2,(H,9,10,11)

>  <InChiKey>
BIWGXACZUKSXPR-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C(Br)(CO)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H6BrNO7S

>  <Major_Isotope_Mass>
278.904835

>  <ALogP>
0.4791

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01174

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVDKZNITIUWNER-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C(Br)(CO)CO

>  <Precursor_InChI>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

>  <Precursor_InChIKey>
LVDKZNITIUWNER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.948

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.2487 -0.4999 0.0 0
M  V30 2 C 23.3826 0.0 0.0 0
M  V30 3 O 23.3826 1.0 0.0 0
M  V30 4 C 22.5166 -0.5 0.0 0
M  V30 5 O 21.6506 0.0 0.0 0
M  V30 6 C 22.5166 -1.4999 0.0 0
M  V30 7 C 20.7846 -0.5 0.0 0
M  V30 8 O 23.3826 -1.9999 0.0 0
M  V30 9 C 21.6506 -2.0 0.0 0
M  V30 10 O 19.9185 0.0 0.0 0
M  V30 11 C 20.7846 -1.5 0.0 0
M  V30 12 O 21.6506 -3.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 19.9185 -2.0 0.0 0
M  V30 15 O 19.0525 -1.4999 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPC@@@DBNIMKG@lfilbfbTTrVaRRRRRRRRRRDTZjjjfjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01175

>  <Molecule Name 2>
BTM01175

>  <InChI>
InChI=1S/C25H46O12/c1-2-3-4-5-6-7-8-9-10-11-32-12-13-33-14-15-34-16-17-35-18-19(26)36-25-22(29)20(27)21(28)23(37-25)24(30)31/h20-23,25,27-29H,2-18H2,1H3,(H,30,31)

>  <InChiKey>
QQLHEEXYGXBKBG-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H46O12

>  <Major_Isotope_Mass>
538.298927

>  <ALogP>
-5.3197

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01175

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLENSIKFJNRCRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C19H38O6/c1-2-3-4-5-6-7-8-9-10-11-22-12-13-23-14-15-24-16-17-25-18-19(20)21/h2-18H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
WLENSIKFJNRCRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
362.2668

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 -0.75 0.0 0
M  V30 2 C 32.4759 0.0 0.0 0
M  V30 3 O 32.4759 1.4999 0.0 0
M  V30 4 C 31.1769 -0.75 0.0 0
M  V30 5 N 29.8778 0.0 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 O 28.5788 -2.2499 0.0 0
M  V30 8 C 27.2798 0.0 0.0 0
M  V30 9 O 25.9807 -0.75 0.0 0
M  V30 10 C 24.6817 0.0 0.0 0
M  V30 11 C 23.3826 -0.75 0.0 0
M  V30 12 O 22.0836 0.0 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 C 19.4855 0.0 0.0 0
M  V30 15 O 18.1865 -0.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 O 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgap@B@PpVgQR[VuUUUUUUZijjjjjjj`@@ !B_g?p?[_}mwrw?Wy?mwrw?[]|m?vw_K]}mwrw_[]|m?vw_K_}mwrw?[]|m?vw_K]}mwrw_[]|mwt

>  <Molecule Name>
BTM01176

>  <Molecule Name 2>
BTM01176

>  <InChI>
InChI=1S/C21H41NO7/c1-2-3-4-5-6-7-8-9-10-11-26-12-13-27-14-15-28-16-17-29-19-20(23)22-18-21(24)25/h2-19H2,1H3,(H,22,23)(H,24,25)

>  <InChiKey>
XCRSKIBSUAEFMF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H41NO7

>  <Major_Isotope_Mass>
419.288303

>  <ALogP>
-4.3541

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01176

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLENSIKFJNRCRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C19H38O6/c1-2-3-4-5-6-7-8-9-10-11-22-12-13-23-14-15-24-16-17-25-18-19(20)21/h2-18H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
WLENSIKFJNRCRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
362.2668

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.7128 -0.4999 0.0 0
M  V30 2 C 26.8467 0.0 0.0 0
M  V30 3 O 26.8467 1.0 0.0 0
M  V30 4 C 25.9807 -0.4999 0.0 0
M  V30 5 O 25.1147 0.0 0.0 0
M  V30 6 C 25.9807 -1.4999 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 26.8467 -1.9999 0.0 0
M  V30 9 C 25.1147 -2.0 0.0 0
M  V30 10 O 23.3826 0.0 0.0 0
M  V30 11 C 24.2487 -1.5 0.0 0
M  V30 12 O 25.1147 -2.9999 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 23.3826 -2.0 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 O 20.7846 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 O 18.1865 0.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 15.5884 -0.5 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 O 12.9903 0.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 O 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPK@@@DBNIMKODjamgdfyYm_UUUUUUUUDTZjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01177

>  <Molecule Name 2>
BTM01177

>  <InChI>
InChI=1S/C27H52O13/c1-2-3-4-5-6-7-8-9-33-10-11-34-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-27-24(30)22(28)23(29)25(40-27)26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)

>  <InChiKey>
GPGNMOHRDUKXMG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H52O13

>  <Major_Isotope_Mass>
584.340792

>  <ALogP>
-4.8435

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01177

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOSYGTFWYQKEFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O7/c1-2-3-4-5-6-7-8-10-23-12-14-25-16-18-27-20-21-28-19-17-26-15-13-24-11-9-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
LOSYGTFWYQKEFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
408.3087

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.75 0.0 0
M  V30 2 O 35.623 -2.049 0.0 0
M  V30 3 O 37.123 0.549 0.0 0
M  V30 4 O 35.074 0.0 0.0 0
M  V30 5 O 37.6721 -1.4999 0.0 0
M  V30 6 C 33.7749 -0.75 0.0 0
M  V30 7 C 32.4759 0.0 0.0 0
M  V30 8 O 31.1769 -0.75 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 C 28.5788 -0.75 0.0 0
M  V30 11 O 27.2798 0.0 0.0 0
M  V30 12 C 25.9807 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 23.3826 -0.75 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 O 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_`EH@HDLBNEK@lf`@cIICdddddddddddddmUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01178

>  <Molecule Name 2>
BTM01178

>  <InChI>
InChI=1S/C21H44O10S/c1-2-3-4-5-6-7-8-9-25-10-11-26-12-13-27-14-15-28-16-17-29-18-19-30-20-21-31-32(22,23)24/h2-21H2,1H3,(H,22,23,24)

>  <InChiKey>
XMYKNYFGWOORHC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H44O10S

>  <Major_Isotope_Mass>
488.265519

>  <ALogP>
-3.2476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01178

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOSYGTFWYQKEFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C21H44O7/c1-2-3-4-5-6-7-8-10-23-12-14-25-16-18-27-20-21-28-19-17-26-15-13-24-11-9-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
LOSYGTFWYQKEFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
408.3087

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 2.9999 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 3.0 0.0 0
M  V30 4 C 17.3205 1.4999 0.0 0
M  V30 5 O 16.4544 1.0 0.0 0
M  V30 6 C 18.1865 0.9999 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 19.0525 1.4999 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 19.0525 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 N 12.9903 0.0 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 12.9903 1.0 0.0 0
M  V30 19 O 12.1243 -1.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 13.8564 1.5 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 O 13.8564 2.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\XI@@O@DBNIMKDfdfyYm_YgWUUUQEFjjjjjZjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}_`CW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01179

>  <Molecule Name 2>
BTM01179

>  <InChI>
InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(28)26(15-17-27)16-18-34-25-22(31)20(29)21(30)23(35-25)24(32)33/h20-23,25,27,29-31H,2-18H2,1H3,(H,32,33)

>  <InChiKey>
KSQODZIHILYELR-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCCCC)=O)CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H47NO9

>  <Major_Isotope_Mass>
505.325082

>  <ALogP>
-6.5236

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01179

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HRNIQBCDTMULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(23)20(15-17-21)16-18-22/h21-22H,2-18H2,1H3

>  <Precursor_InChIKey>
HRNIQBCDTMULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
329.2929

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 N 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 12.9903 1.0 0.0 0
M  V30 11 O 12.1243 -1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 13.8564 1.5 0.0 0
M  V30 14 C 10.3923 -0.5 0.0 0
M  V30 15 O 13.8564 2.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk`r@NPQ`bg@BLddNRbbrVRRRRRVjjZjjjjh@@ !B|wbt^M]}bGwW@m]}upKW_Wx@_c?W@h`BuwvH_]\BuwwW@m]}upKW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM01180

>  <Molecule Name 2>
BTM01180

>  <InChI>
InChI=1S/C19H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(22)20(15-17-21)16-18-26-27(23,24)25/h21H,2-18H2,1H3,(H,23,24,25)

>  <InChiKey>
NWBGIZKMRKRHMI-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCCCC)=O)CCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H39NO6S

>  <Major_Isotope_Mass>
409.249809

>  <ALogP>
-4.9277

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01180

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HRNIQBCDTMULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(23)20(15-17-21)16-18-22/h21-22H,2-18H2,1H3

>  <Precursor_InChIKey>
HRNIQBCDTMULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
329.2929

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.4999 0.0 0
M  V30 2 C 30.3108 0.0 0.0 0
M  V30 3 O 30.3108 1.0 0.0 0
M  V30 4 C 29.4448 -0.5 0.0 0
M  V30 5 O 28.5788 0.0 0.0 0
M  V30 6 C 29.4448 -1.4999 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 30.3108 -1.9999 0.0 0
M  V30 9 C 28.5788 -2.0 0.0 0
M  V30 10 O 26.8467 0.0 0.0 0
M  V30 11 C 27.7128 -1.5 0.0 0
M  V30 12 O 28.5788 -3.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 26.8467 -2.0 0.0 0
M  V30 15 O 25.9807 -1.4999 0.0 0
M  V30 16 C 25.1147 0.0 0.0 0
M  V30 17 O 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 O 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PG@@@DBNIMKG@lficolbfbTTrVaRRRRRRRRRRRRRRDTZjjjfjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01181

>  <Molecule Name 2>
BTM01181

>  <InChI>
InChI=1S/C31H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-38-14-15-39-16-17-40-18-19-41-20-21-42-22-23-43-24-25(32)44-31-28(35)26(33)27(34)29(45-31)30(36)37/h26-29,31,33-35H,2-24H2,1H3,(H,36,37)

>  <InChiKey>
RFIQRETZXROIGN-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H58O14

>  <Major_Isotope_Mass>
654.382657

>  <ALogP>
-6.1575

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01181

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGWVJEFGGPSRLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-24-25(26)27/h2-24H2,1H3,(H,26,27)

>  <Precursor_InChIKey>
VGWVJEFGGPSRLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
478.3505

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.4448 -0.5 0.0 0
M  V30 2 C 28.5788 0.0 0.0 0
M  V30 3 O 28.5788 0.9999 0.0 0
M  V30 4 C 27.7128 -0.5 0.0 0
M  V30 5 N 26.8467 0.0 0.0 0
M  V30 6 C 25.9807 -0.5 0.0 0
M  V30 7 O 25.9807 -1.4999 0.0 0
M  V30 8 C 25.1147 0.0 0.0 0
M  V30 9 O 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 C 19.9185 0.0 0.0 0
M  V30 15 O 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 O 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 O 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRXI@@B@DFAMGHbndfumUUUUUUUUUZijjjjjjjjjj@@@ !B_g?p?[_}mwrw?Wy?mwrw?[]|mwvw_K]}mwrw_[]|m?vw_K_}mwrw?[]|m?vw_K_}mwrw_[]|mwvw_K]}mwrw_[]|m?vw_K_}

>  <Molecule Name>
BTM01182

>  <Molecule Name 2>
BTM01182

>  <InChI>
InChI=1S/C27H53NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-25-26(29)28-24-27(30)31/h2-25H2,1H3,(H,28,29)(H,30,31)

>  <InChiKey>
WWQKFEDODVLNEO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H53NO9

>  <Major_Isotope_Mass>
535.372032

>  <ALogP>
-5.1919

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01182

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGWVJEFGGPSRLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C25H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-24-25(26)27/h2-24H2,1H3,(H,26,27)

>  <Precursor_InChIKey>
VGWVJEFGGPSRLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
478.3505

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 O 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 O 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 O 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@h@@HIrVk^SUInV[WuUUUUDijjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01183

>  <Molecule Name 2>
BTM01183

>  <InChI>
InChI=1S/C20H38O10/c1-2-3-4-5-6-7-8-26-9-10-27-11-12-28-13-14-29-20-17(23)15(21)16(22)18(30-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)

>  <InChiKey>
FOYNRTXFJOJKJX-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O10

>  <Major_Isotope_Mass>
438.246497

>  <ALogP>
-4.1628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01183

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIVLVYLYOMHUGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O4/c1-2-3-4-5-6-7-9-16-11-13-18-14-12-17-10-8-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
XIVLVYLYOMHUGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.2144

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 O 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffuAr@HHpSbk@BLddNRRRRRRRRuUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01184

>  <Molecule Name 2>
BTM01184

>  <InChI>
InChI=1S/C14H30O7S/c1-2-3-4-5-6-7-8-18-9-10-19-11-12-20-13-14-21-22(15,16)17/h2-14H2,1H3,(H,15,16,17)

>  <InChiKey>
DGDYVSZAVAUINB-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O7S

>  <Major_Isotope_Mass>
342.171224

>  <ALogP>
-2.5669

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01184

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIVLVYLYOMHUGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O4/c1-2-3-4-5-6-7-9-16-11-13-18-14-12-17-10-8-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
XIVLVYLYOMHUGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.2144

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAp@@HIrVkIMrsZJbTgKUUUU@A@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bOrH_Xa}b@H

>  <Molecule Name>
BTM01185

>  <Molecule Name 2>
BTM01185

>  <InChI>
InChI=1S/C13H16O7/c14-8-9(15)11(12(17)18)20-13(10(8)16)19-6-7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,17,18)

>  <InChiKey>
UDTQUOJQGJBORK-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=CC=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O7

>  <Major_Isotope_Mass>
284.089603

>  <ALogP>
-0.4192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01185

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <Precursor_InChIKey>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLB`HSB@HrRPyQIKjuP@@@@ !BbscTNK^}|Kvw_K^}m{q~_{^}m{u~_p

>  <Molecule Name>
BTM01186

>  <Molecule Name 2>
BTM01186

>  <InChI>
InChI=1S/C7H8O4S/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

>  <InChiKey>
CZNJCCVKDVCRKF-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=CC=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O4S

>  <Major_Isotope_Mass>
188.01433

>  <ALogP>
1.1767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01186

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <Precursor_InChIKey>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 O 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPI@@@DBNIMKODdfyYm_UUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01187

>  <Molecule Name 2>
BTM01187

>  <InChI>
InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31-16-17-32-18-19-33-25-22(28)20(26)21(27)23(34-25)24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)

>  <InChiKey>
XRHSOUHKWCKOGE-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H48O9

>  <Major_Isotope_Mass>
492.329833

>  <ALogP>
-6.0479

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01187

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBRRSEMXTGVTOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-18-19-22-17-15-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
BBRRSEMXTGVTOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.2977

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 O 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes@r@HHpSb`AFRRGIIIIIIIIIIZjjjjjjj@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01188

>  <Molecule Name 2>
BTM01188

>  <InChI>
InChI=1S/C19H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-18-19-25-26(20,21)22/h2-19H2,1H3,(H,20,21,22)

>  <InChiKey>
TXIHTHUAOCHEIZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H40O6S

>  <Major_Isotope_Mass>
396.25456

>  <ALogP>
-4.452

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01188

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBRRSEMXTGVTOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-18-19-22-17-15-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
BBRRSEMXTGVTOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.2977

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKODfyYm_UUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01189

>  <Molecule Name 2>
BTM01189

>  <InChI>
InChI=1S/C26H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-19-20-33-26-23(29)21(27)22(28)24(34-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
UGHSHTKGXAZPRY-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O8

>  <Major_Isotope_Mass>
490.350569

>  <ALogP>
-6.781

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01189

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICIDSZQHPUZUHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
ICIDSZQHPUZUHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesAR@HHpS`@cIICddddddddddmUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01190

>  <Molecule Name 2>
BTM01190

>  <InChI>
InChI=1S/C20H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
MCDQYEUDJIBGFS-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O5S

>  <Major_Isotope_Mass>
394.275295

>  <ALogP>
-5.1851

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01190

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICIDSZQHPUZUHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
ICIDSZQHPUZUHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.0836 4.5 0.0 0
M  V30 2 C 20.7846 3.75 0.0 0
M  V30 3 O 19.4855 4.5 0.0 0
M  V30 4 C 20.7846 2.25 0.0 0
M  V30 5 O 19.4855 1.5 0.0 0
M  V30 6 C 22.0836 1.5 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 23.3826 2.25 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 O 18.1865 -0.75 0.0 0
M  V30 11 C 20.7846 -0.7499 0.0 0
M  V30 12 O 23.3826 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 20.7846 -2.25 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 N 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 O 12.9903 -2.25 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg`H@O@PSdmVbdwKMkzvjjheMUUUUSUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01191

>  <Molecule Name 2>
BTM01191

>  <InChI>
InChI=1S/C19H35NO8/c1-2-3-4-5-6-7-8-9-10-13(21)20-11-12-27-19-16(24)14(22)15(23)17(28-19)18(25)26/h14-17,19,22-24H,2-12H2,1H3,(H,20,21)(H,25,26)

>  <InChiKey>
ARMAUAJUXMRJIO-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H35NO8

>  <Major_Isotope_Mass>
405.236267

>  <ALogP>
-4.9345

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01191

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDINIJMIEYHHHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h15H,2-12H2,1H3,(H,14,16)

>  <Precursor_InChIKey>
YDINIJMIEYHHHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.2041

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 O 8.6602 -1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyaR@NPQ`d`AFRRGIJYIIIIZjfjjj@@ !BmGos^xc|u?rH_Xc|bGvH?Gx@bGvH?Ha}bOrH_Xc|bGvH?Ha}bOp

>  <Molecule Name>
BTM01192

>  <Molecule Name 2>
BTM01192

>  <InChI>
InChI=1S/C13H27NO5S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19-20(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18)

>  <InChiKey>
MCAQDSBHXBCWJL-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H27NO5S

>  <Major_Isotope_Mass>
309.160994

>  <ALogP>
-3.3386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01192

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDINIJMIEYHHHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h15H,2-12H2,1H3,(H,14,16)

>  <Precursor_InChIKey>
YDINIJMIEYHHHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.2041

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 49.3634 2.9999 0.0 0
M  V30 2 C 48.4974 2.5 0.0 0
M  V30 3 O 47.6313 3.0 0.0 0
M  V30 4 C 48.4974 1.4999 0.0 0
M  V30 5 O 47.6313 1.0 0.0 0
M  V30 6 C 49.3634 0.9999 0.0 0
M  V30 7 C 47.6313 0.0 0.0 0
M  V30 8 O 50.2294 1.4999 0.0 0
M  V30 9 C 49.3634 0.0 0.0 0
M  V30 10 O 46.7653 -0.5 0.0 0
M  V30 11 C 48.4974 -0.4999 0.0 0
M  V30 12 O 50.2294 -0.5 0.0 0
M  V30 13 C 45.8993 0.0 0.0 0
M  V30 14 O 48.4974 -1.5 0.0 0
M  V30 15 C 45.0333 -0.5 0.0 0
M  V30 16 O 44.1672 0.0 0.0 0
M  V30 17 C 43.3012 -0.5 0.0 0
M  V30 18 C 42.4352 0.0 0.0 0
M  V30 19 O 41.5692 -0.5 0.0 0
M  V30 20 C 40.7031 0.0 0.0 0
M  V30 21 C 39.8371 -0.5 0.0 0
M  V30 22 O 38.9711 0.0 0.0 0
M  V30 23 C 38.1051 -0.5 0.0 0
M  V30 24 C 37.239 0.0 0.0 0
M  V30 25 O 36.373 -0.5 0.0 0
M  V30 26 C 35.507 0.0 0.0 0
M  V30 27 C 34.641 -0.5 0.0 0
M  V30 28 O 33.7749 0.0 0.0 0
M  V30 29 C 32.9089 -0.5 0.0 0
M  V30 30 C 32.0429 0.0 0.0 0
M  V30 31 O 31.1769 -0.5 0.0 0
M  V30 32 C 30.3108 0.0 0.0 0
M  V30 33 C 29.4448 -0.5 0.0 0
M  V30 34 O 28.5788 0.0 0.0 0
M  V30 35 C 27.7128 -0.5 0.0 0
M  V30 36 C 26.8467 0.0 0.0 0
M  V30 37 O 25.9807 -0.5 0.0 0
M  V30 38 C 25.1147 0.0 0.0 0
M  V30 39 C 24.2487 -0.5 0.0 0
M  V30 40 O 23.3826 0.0 0.0 0
M  V30 41 C 22.5166 -0.5 0.0 0
M  V30 42 C 21.6506 0.0 0.0 0
M  V30 43 O 20.7846 -0.5 0.0 0
M  V30 44 C 19.9185 0.0 0.0 0
M  V30 45 C 19.0525 -0.5 0.0 0
M  V30 46 O 18.1865 0.0 0.0 0
M  V30 47 C 17.3205 -0.5 0.0 0
M  V30 48 C 16.4544 0.0 0.0 0
M  V30 49 O 15.5884 -0.5 0.0 0
M  V30 50 C 14.7224 0.0 0.0 0
M  V30 51 C 13.8564 -0.5 0.0 0
M  V30 52 O 12.9903 0.0 0.0 0
M  V30 53 C 12.1243 -0.5 0.0 0
M  V30 54 C 11.2583 0.0 0.0 0
M  V30 55 C 10.3923 -0.5 0.0 0
M  V30 56 C 9.5262 0.0 0.0 0
M  V30 57 C 8.6602 -0.5 0.0 0
M  V30 58 C 7.7942 0.0 0.0 0
M  V30 59 C 6.9282 -0.5 0.0 0
M  V30 60 C 6.0621 0.0 0.0 0
M  V30 61 C 5.1961 -0.5 0.0 0
M  V30 62 C 4.3301 0.0 0.0 0
M  V30 63 C 3.4641 -0.5 0.0 0
M  V30 64 C 2.598 0.0 0.0 0
M  V30 65 C 1.732 -0.5 0.0 0
M  V30 66 C 0.866 0.0 0.0 0
M  V30 67 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glND@T@@@B@apdZKGaITF[GdHerUV`vYInV[WuUUUUUUUUUUUUUUUUQBajjjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01193

>  <Molecule Name 2>
BTM01193

>  <InChI>
InChI=1S/C47H92O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-53-16-17-54-18-19-55-20-21-56-22-23-57-24-25-58-26-27-59-28-29-60-30-31-61-32-33-62-34-35-63-36-37-64-38-39-65-40-41-66-47-44(50)42(48)43(49)45(67-47)46(51)52/h42-45,47-50H,2-41H2,1H3,(H,51,52)

>  <InChiKey>
BTDMXDVBLODKSX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H92O20

>  <Major_Isotope_Mass>
976.618195

>  <ALogP>
-7.4878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01193

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNVSPOULGKMGPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-43-18-20-45-22-24-47-26-28-49-30-32-51-34-36-53-38-40-55-41-39-54-37-35-52-33-31-50-29-27-48-25-23-46-21-19-44-17-15-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
CNVSPOULGKMGPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
800.5861

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 47.6313 0.0 0.0 0
M  V30 2 O 48.1313 -0.866 0.0 0
M  V30 3 O 47.1313 0.866 0.0 0
M  V30 4 O 46.7653 -0.5 0.0 0
M  V30 5 O 48.4974 0.4999 0.0 0
M  V30 6 C 45.8993 0.0 0.0 0
M  V30 7 C 45.0333 -0.5 0.0 0
M  V30 8 O 44.1672 0.0 0.0 0
M  V30 9 C 43.3012 -0.5 0.0 0
M  V30 10 C 42.4352 0.0 0.0 0
M  V30 11 O 41.5692 -0.5 0.0 0
M  V30 12 C 40.7031 0.0 0.0 0
M  V30 13 C 39.8371 -0.5 0.0 0
M  V30 14 O 38.9711 0.0 0.0 0
M  V30 15 C 38.1051 -0.5 0.0 0
M  V30 16 C 37.239 0.0 0.0 0
M  V30 17 O 36.373 -0.5 0.0 0
M  V30 18 C 35.507 0.0 0.0 0
M  V30 19 C 34.641 -0.5 0.0 0
M  V30 20 O 33.7749 0.0 0.0 0
M  V30 21 C 32.9089 -0.5 0.0 0
M  V30 22 C 32.0429 0.0 0.0 0
M  V30 23 O 31.1769 -0.5 0.0 0
M  V30 24 C 30.3108 0.0 0.0 0
M  V30 25 C 29.4448 -0.5 0.0 0
M  V30 26 O 28.5788 0.0 0.0 0
M  V30 27 C 27.7128 -0.5 0.0 0
M  V30 28 C 26.8467 0.0 0.0 0
M  V30 29 O 25.9807 -0.5 0.0 0
M  V30 30 C 25.1147 0.0 0.0 0
M  V30 31 C 24.2487 -0.5 0.0 0
M  V30 32 O 23.3826 0.0 0.0 0
M  V30 33 C 22.5166 -0.5 0.0 0
M  V30 34 C 21.6506 0.0 0.0 0
M  V30 35 O 20.7846 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 C 19.0525 -0.5 0.0 0
M  V30 38 O 18.1865 0.0 0.0 0
M  V30 39 C 17.3205 -0.5 0.0 0
M  V30 40 C 16.4544 0.0 0.0 0
M  V30 41 O 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 0.0 0.0 0
M  V30 43 C 13.8564 -0.5 0.0 0
M  V30 44 O 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 C 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 C 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emupHh@HDLBNEK@lficodZQ]P@cIICddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01194

>  <Molecule Name 2>
BTM01194

>  <InChI>
InChI=1S/C41H84O17S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-45-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-51-28-29-52-30-31-53-32-33-54-34-35-55-36-37-56-38-39-57-40-41-58-59(42,43)44/h2-41H2,1H3,(H,42,43,44)

>  <InChiKey>
FOQVPVLJABHJDH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H84O17S

>  <Major_Isotope_Mass>
880.542922

>  <ALogP>
-5.8919

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01194

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNVSPOULGKMGPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-43-18-20-45-22-24-47-26-28-49-30-32-51-34-36-53-38-40-55-41-39-54-37-35-52-33-31-50-29-27-48-25-23-46-21-19-44-17-15-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
CNVSPOULGKMGPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
800.5861

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AH@@HIrVk^RdwKMkzjjISUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01195

>  <Molecule Name 2>
BTM01195

>  <InChI>
InChI=1S/C14H26O9/c1-2-3-4-20-5-6-21-7-8-22-14-11(17)9(15)10(16)12(23-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

>  <InChiKey>
AZBHUPXIZWABDH-UHFFFAOYSA-N

>  <SMILES>
CCCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O9

>  <Major_Isotope_Mass>
338.157682

>  <ALogP>
-2.8799

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01195

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\F`HSByPBLddNRRRRVjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01196

>  <Molecule Name 2>
BTM01196

>  <InChI>
InChI=1S/C8H18O6S/c1-2-3-4-12-5-6-13-7-8-14-15(9,10)11/h2-8H2,1H3,(H,9,10,11)

>  <InChiKey>
CVWNBJZVNLGBAL-UHFFFAOYSA-N

>  <SMILES>
CCCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O6S

>  <Major_Isotope_Mass>
242.082409

>  <ALogP>
-1.284

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01196

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
OAYXUHPQHDHDDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 -0.7499 0.0 0
M  V30 2 C 32.4759 0.0 0.0 0
M  V30 3 O 32.4759 1.5 0.0 0
M  V30 4 C 31.1769 -0.7499 0.0 0
M  V30 5 O 29.8778 0.0 0.0 0
M  V30 6 C 31.1769 -2.2499 0.0 0
M  V30 7 C 28.5788 -0.75 0.0 0
M  V30 8 O 32.4759 -2.9999 0.0 0
M  V30 9 C 29.8778 -3.0 0.0 0
M  V30 10 O 27.2798 0.0 0.0 0
M  V30 11 C 28.5788 -2.25 0.0 0
M  V30 12 O 29.8778 -4.5 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 O 27.2798 -3.0 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 O 23.3826 -0.75 0.0 0
M  V30 17 C 22.0836 0.0 0.0 0
M  V30 18 C 22.0836 1.5 0.0 0
M  V30 19 C 20.7846 -0.75 0.0 0
M  V30 20 O 20.8701 2.3816 0.0 0
M  V30 21 C 23.2971 2.3816 0.0 0
M  V30 22 O 19.4855 0.0 0.0 0
M  V30 23 C 21.3336 3.8082 0.0 0
M  V30 24 O 24.7237 1.9181 0.0 0
M  V30 25 C 22.8336 3.8082 0.0 0
M  V30 26 C 18.1865 -0.75 0.0 0
M  V30 27 C 25.8384 2.9218 0.0 0
M  V30 28 O 23.7153 5.0217 0.0 0
M  V30 29 C 16.8874 0.0 0.0 0
M  V30 30 C 27.265 2.4583 0.0 0
M  V30 31 C 25.2071 4.8649 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 28.3797 3.462 0.0 0
M  V30 34 C 26.0887 6.0785 0.0 0
M  V30 35 C 14.2894 0.0 0.0 0
M  V30 36 O 27.5805 5.9217 0.0 0
M  V30 37 O 14.2894 1.5 0.0 0
M  V30 38 C 12.9903 -0.75 0.0 0
M  V30 39 C 11.6913 0.0 0.0 0
M  V30 40 C 10.3923 -0.75 0.0 0
M  V30 41 C 9.0932 0.0 0.0 0
M  V30 42 C 7.7942 -0.75 0.0 0
M  V30 43 C 6.4951 0.0 0.0 0
M  V30 44 C 5.1961 -0.75 0.0 0
M  V30 45 C 3.8971 0.0 0.0 0
M  V30 46 C 2.598 -0.75 0.0 0
M  V30 47 C 1.299 0.0 0.0 0
M  V30 48 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 9 11
M  V30 49 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`xp@`@@DBNIMKOLjnmo`\R\bfbTTrVrTTRTVRRRRraRRRRPbcPsUUUUUUUUUUUMUUUT@@@ !BPL[jhIP{i^?@qiR{zj@TNvUopLY@qe|YeCme[u|YYV}TNu|Y@HzYWtlDTh}OSPa}WqdqOpx?RpPXDuAMWqdqOpx?RpQPSVi`WqeKAE|YRpQ_FTlDWqeKAE|YRpQ_FP

>  <Molecule Name>
BTM01197

>  <Molecule Name 2>
BTM01197

>  <InChI>
InChI=1S/C32H58O16/c1-2-3-4-5-6-7-8-9-10-11-24(35)44-17-16-41-20-22(29-28(45-15-13-34)23(21-47-29)42-14-12-33)43-18-19-46-32-27(38)25(36)26(37)30(48-32)31(39)40/h22-23,25-30,32-34,36-38H,2-21H2,1H3,(H,39,40)

>  <InChiKey>
TYUGVASCVASSFP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H58O16

>  <Major_Isotope_Mass>
698.372486

>  <ALogP>
-6.4787

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01197

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.2783 4.0788 0.0 0
M  V30 2 C 10.7049 4.5423 0.0 0
M  V30 3 O 11.0167 6.0095 0.0 0
M  V30 4 C 11.8196 3.5386 0.0 0
M  V30 5 O 13.2462 4.0021 0.0 0
M  V30 6 C 11.5077 2.0714 0.0 0
M  V30 7 C 14.3609 2.9984 0.0 0
M  V30 8 O 10.0811 1.6079 0.0 0
M  V30 9 C 12.6224 1.0677 0.0 0
M  V30 10 O 15.7875 3.462 0.0 0
M  V30 11 C 14.049 1.5312 0.0 0
M  V30 12 O 12.3106 -0.3994 0.0 0
M  V30 13 C 16.9022 2.4583 0.0 0
M  V30 14 O 15.1637 0.5275 0.0 0
M  V30 15 C 18.3288 2.9218 0.0 0
M  V30 16 O 19.4435 1.9181 0.0 0
M  V30 17 C 20.8701 2.3816 0.0 0
M  V30 18 C 22.0836 1.5 0.0 0
M  V30 19 C 21.3336 3.8082 0.0 0
M  V30 20 O 23.2971 2.3816 0.0 0
M  V30 21 C 22.0836 0.0 0.0 0
M  V30 22 O 20.4519 5.0217 0.0 0
M  V30 23 C 22.8336 3.8082 0.0 0
M  V30 24 O 20.7846 -0.75 0.0 0
M  V30 25 C 23.3826 -0.75 0.0 0
M  V30 26 C 18.9601 4.8649 0.0 0
M  V30 27 C 19.4855 0.0 0.0 0
M  V30 28 O 24.6817 0.0 0.0 0
M  V30 29 C 18.0785 6.0785 0.0 0
M  V30 30 C 18.1865 -0.75 0.0 0
M  V30 31 C 25.9807 -0.75 0.0 0
M  V30 32 O 16.5867 5.9217 0.0 0
M  V30 33 O 16.8874 0.0 0.0 0
M  V30 34 C 27.2798 0.0 0.0 0
M  V30 35 O 28.5788 -0.75 0.0 0
M  V30 36 C 29.8778 0.0 0.0 0
M  V30 37 O 29.8778 1.5 0.0 0
M  V30 38 C 31.1769 -0.7499 0.0 0
M  V30 39 C 32.4759 0.0 0.0 0
M  V30 40 C 33.7749 -0.7499 0.0 0
M  V30 41 C 35.074 0.0 0.0 0
M  V30 42 C 36.373 -0.75 0.0 0
M  V30 43 C 37.6721 0.0 0.0 0
M  V30 44 C 38.9711 -0.75 0.0 0
M  V30 45 C 40.2701 0.0 0.0 0
M  V30 46 C 41.5692 -0.75 0.0 0
M  V30 47 C 42.8682 0.0 0.0 0
M  V30 48 C 44.1672 -0.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 9 11
M  V30 49 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`xp@`@@DBNIMKOLjnmo`TR\bfbTTrVrTTTtVRRRQRfRRRRPbfSSUUUUUUUUUUUMUUUT@@@ !Bt`|Sqt@qKI`rCpCQDt^@lZrXL`|rcxtpPCFlfHtpkIbexHA~fJrozjsGzn@YHMnKPHzDuJ?jkL\YHMnKPHzDuJ?jvxnozad`vxnozmnKk~k[bz?jvxnozmnKk~k[bp

>  <Molecule Name>
BTM01198

>  <Molecule Name 2>
BTM01198

>  <InChI>
InChI=1S/C32H58O16/c1-2-3-4-5-6-7-8-9-10-11-24(35)44-17-16-41-20-22(42-14-12-33)29-28(23(21-47-29)43-15-13-34)45-18-19-46-32-27(38)25(36)26(37)30(48-32)31(39)40/h22-23,25-30,32-34,36-38H,2-21H2,1H3,(H,39,40)

>  <InChiKey>
MXWIJRZHKIHPQE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCOC2OC(C(O)=O)C(C(C2O)O)O)OCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H58O16

>  <Major_Isotope_Mass>
698.372486

>  <ALogP>
-6.4787

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01198

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.1079 8.2019 0.0 0
M  V30 2 C 10.6957 7.3929 0.0 0
M  V30 3 O 10.2889 6.4793 0.0 0
M  V30 4 C 11.6902 7.4974 0.0 0
M  V30 5 O 12.278 6.6884 0.0 0
M  V30 6 C 12.0969 8.411 0.0 0
M  V30 7 C 13.2725 6.7929 0.0 0
M  V30 8 O 11.5091 9.22 0.0 0
M  V30 9 C 13.0915 8.5155 0.0 0
M  V30 10 O 13.8603 5.9839 0.0 0
M  V30 11 C 13.6792 7.7065 0.0 0
M  V30 12 O 13.4982 9.429 0.0 0
M  V30 13 C 13.4535 5.0704 0.0 0
M  V30 14 O 14.6738 7.811 0.0 0
M  V30 15 C 14.0413 4.2614 0.0 0
M  V30 16 O 13.6346 3.3478 0.0 0
M  V30 17 C 14.2224 2.5388 0.0 0
M  V30 18 C 13.9134 1.5877 0.0 0
M  V30 19 C 15.2224 2.5388 0.0 0
M  V30 20 O 12.9623 1.2787 0.0 0
M  V30 21 C 14.7224 1.0 0.0 0
M  V30 22 O 15.5314 1.5877 0.0 0
M  V30 23 C 12.2192 1.9478 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 11.2681 1.6388 0.0 0
M  V30 26 O 13.8564 -0.5 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 10.525 2.308 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 O 16.4544 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 17.3205 -0.5 0.0 0
M  V30 33 O 11.2583 0.0 0.0 0
M  V30 34 C 18.1865 0.0 0.0 0
M  V30 35 O 19.0525 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 O 19.9185 1.0 0.0 0
M  V30 38 C 20.7846 -0.4999 0.0 0
M  V30 39 C 21.6506 0.0 0.0 0
M  V30 40 C 22.5166 -0.4999 0.0 0
M  V30 41 C 23.3826 0.0 0.0 0
M  V30 42 C 24.2487 -0.5 0.0 0
M  V30 43 C 25.1147 0.0 0.0 0
M  V30 44 C 25.9807 -0.5 0.0 0
M  V30 45 C 26.8467 0.0 0.0 0
M  V30 46 C 27.7128 -0.5 0.0 0
M  V30 47 C 28.5788 0.0 0.0 0
M  V30 48 C 29.4448 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 9 11
M  V30 49 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`xp@`@@DBNIMKOLjimk`TRTfyYm_VYWYWUumUUTQPjijjjjjjjjjjjfjjjj@@@ !Btc@SfD@NKL\rL@BNDub@}jsGLc@rtDBNP@zlqtBNkL^@_jVokIcjkycccSC`iU~NIa~DuHtpvxo`iRX_aMS[b~BeaMS`iRX_aMS`iXSTxJVDuNBeaMS`iXSTxJVDu@

>  <Molecule Name>
BTM01199

>  <Molecule Name 2>
BTM01199

>  <InChI>
InChI=1S/C32H58O16/c1-2-3-4-5-6-7-8-9-10-11-24(35)44-17-16-41-20-22(42-14-12-33)29-28(45-15-13-34)23(21-47-29)43-18-19-46-32-27(38)25(36)26(37)30(48-32)31(39)40/h22-23,25-30,32-34,36-38H,2-21H2,1H3,(H,39,40)

>  <InChiKey>
HZWHUWNRLKWCPS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCOC2OC(C(O)=O)C(C(C2O)O)O)OCCO)OCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H58O16

>  <Major_Isotope_Mass>
698.372486

>  <ALogP>
-6.4787

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01199

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 22.0836 1.5 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 O 20.8701 2.3816 0.0 0
M  V30 13 C 23.2971 2.3816 0.0 0
M  V30 14 O 19.4855 0.0 0.0 0
M  V30 15 C 21.3336 3.8082 0.0 0
M  V30 16 O 24.7237 1.9181 0.0 0
M  V30 17 C 22.8336 3.8082 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 25.8384 2.9218 0.0 0
M  V30 20 O 23.7153 5.0217 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 27.265 2.4583 0.0 0
M  V30 23 C 25.2071 4.8649 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 28.3797 3.462 0.0 0
M  V30 26 C 26.0887 6.0785 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 O 27.5805 5.9217 0.0 0
M  V30 29 O 14.2894 1.5 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 11.6913 0.0 0.0 0
M  V30 32 C 10.3923 -0.75 0.0 0
M  V30 33 C 9.0932 0.0 0.0 0
M  V30 34 C 7.7942 -0.75 0.0 0
M  V30 35 C 6.4951 0.0 0.0 0
M  V30 36 C 5.1961 -0.75 0.0 0
M  V30 37 C 3.8971 0.0 0.0 0
M  V30 38 C 2.598 -0.75 0.0 0
M  V30 39 C 1.299 0.0 0.0 0
M  V30 40 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPKH@HDLBNMKOLnamc`@cIICdeEDeEddddlhTddddxDmUUUUUUUTuUUU@@@ !B@@e^o~j`Wqe@Inj`PB[jhD@fr?cRT@SKWqd@t]D?BGsK~NbSTDu_FUARzLsK~NbSTDu_F^cLi^?K~E|Yr?a_F\oxWqgK~E|Yr?a_F\ox

>  <Molecule Name>
BTM01200

>  <Molecule Name 2>
BTM01200

>  <InChI>
InChI=1S/C26H50O13S/c1-2-3-4-5-6-7-8-9-10-11-24(29)36-17-16-33-20-22(35-18-19-39-40(30,31)32)26-25(37-15-13-28)23(21-38-26)34-14-12-27/h22-23,25-28H,2-21H2,1H3,(H,30,31,32)

>  <InChiKey>
UQLYYJQXXCRYQJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O13S

>  <Major_Isotope_Mass>
602.297213

>  <ALogP>
-4.8828

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01200

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.8709 1.9989 0.0 0
M  V30 2 O 20.1799 2.95 0.0 0
M  V30 3 O 19.5618 1.0479 0.0 0
M  V30 4 O 18.9198 2.308 0.0 0
M  V30 5 O 20.8219 1.6899 0.0 0
M  V30 6 C 18.1767 1.6388 0.0 0
M  V30 7 C 17.2256 1.9478 0.0 0
M  V30 8 O 16.4825 1.2787 0.0 0
M  V30 9 C 15.5314 1.5877 0.0 0
M  V30 10 C 14.7224 1.0 0.0 0
M  V30 11 C 15.2224 2.5388 0.0 0
M  V30 12 O 13.9134 1.5877 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 15.8102 3.3478 0.0 0
M  V30 15 C 14.2224 2.5388 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 16.8047 3.2433 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 12.9903 0.0 0.0 0
M  V30 21 C 17.3925 4.0523 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 O 18.387 3.9478 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPKH@HDLBNMKOLnaec`@cIICdeEEMEddddTiddddehxmUUUUUUUTuUUU@@@ !Bkk~_nPCQcUCRSpCQtd~Si~koowxgdzBed~be{rY_AIP?tSoKhJVSzBY_AIP?tSoKhJTDeJBeIe|DeJBeAIR`iPRThJTDeJBeAIR`iPRT

>  <Molecule Name>
BTM01201

>  <Molecule Name 2>
BTM01201

>  <InChI>
InChI=1S/C26H50O13S/c1-2-3-4-5-6-7-8-9-10-11-24(29)36-17-16-33-20-22(34-14-12-27)26-25(23(21-38-26)35-15-13-28)37-18-19-39-40(30,31)32/h22-23,25-28H,2-21H2,1H3,(H,30,31,32)

>  <InChiKey>
XKMSGQYXGPKOKQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCOS(O)(=O)=O)OCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O13S

>  <Major_Isotope_Mass>
602.297213

>  <ALogP>
-4.8828

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01201

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.1723 6.7929 0.0 0
M  V30 2 O 15.3632 7.3807 0.0 0
M  V30 3 O 16.9813 6.2051 0.0 0
M  V30 4 O 15.5845 5.9839 0.0 0
M  V30 5 O 16.76 7.602 0.0 0
M  V30 6 C 15.9912 5.0704 0.0 0
M  V30 7 C 15.4034 4.2614 0.0 0
M  V30 8 O 15.8102 3.3478 0.0 0
M  V30 9 C 15.2224 2.5388 0.0 0
M  V30 10 C 15.5314 1.5877 0.0 0
M  V30 11 C 14.2224 2.5388 0.0 0
M  V30 12 O 16.4825 1.2787 0.0 0
M  V30 13 C 14.7224 1.0 0.0 0
M  V30 14 O 13.9134 1.5877 0.0 0
M  V30 15 C 17.2256 1.9478 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 C 18.1767 1.6388 0.0 0
M  V30 18 O 15.5884 -0.5 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 18.9198 2.308 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 12.9903 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPKH@HDLBNMKHljaec`@cIICdeEDeeDededidddddYXmUUUUUUUTuUUU@@@ !BpKgaOs?QTmAMcs?QSX|?tWwWrxQRcu?Fctt@tSmKKA`fWv?j@ME`iSmKIe}ozfBeNtmozcmKIe}ozcmK[~h{Rv?jNtmozcmK[~h{Rv?j

>  <Molecule Name>
BTM01202

>  <Molecule Name 2>
BTM01202

>  <InChI>
InChI=1S/C26H50O13S/c1-2-3-4-5-6-7-8-9-10-11-24(29)36-17-16-33-20-22(34-14-12-27)26-25(37-15-13-28)23(21-38-26)35-18-19-39-40(30,31)32/h22-23,25-28H,2-21H2,1H3,(H,30,31,32)

>  <InChiKey>
ANHIXFUNTBKOKZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCOS(O)(=O)=O)OCCO)OCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O13S

>  <Major_Isotope_Mass>
602.297213

>  <ALogP>
-4.8828

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01202

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO

>  <Precursor_InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

>  <Precursor_InChIKey>
HMFKFHLTUCJZJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.3403

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.0429 3.0 0.0 0
M  V30 2 C 31.1769 2.5 0.0 0
M  V30 3 O 30.3108 2.9999 0.0 0
M  V30 4 C 31.1769 1.5 0.0 0
M  V30 5 O 30.3108 0.9999 0.0 0
M  V30 6 C 32.0429 1.0 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 32.9089 1.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 O 29.4448 -0.5 0.0 0
M  V30 11 C 31.1769 -0.5 0.0 0
M  V30 12 O 32.9089 -0.4999 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 31.1769 -1.4999 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 O 26.8467 0.0 0.0 0
M  V30 17 C 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 O 24.2487 -0.5 0.0 0
M  V30 20 C 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 O 21.6506 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 O 19.0525 -0.5 0.0 0
M  V30 26 C 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 O 16.4544 0.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 13.8564 -0.5 0.0 0
M  V30 32 C 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo_PK@@@DBNIMKODjamgdfyYm_UUUUUUUUUUQEFjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01203

>  <Molecule Name 2>
BTM01203

>  <InChI>
InChI=1S/C34H66O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-34-31(37)29(35)30(36)32(47-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
CCMUHVGDSBQBHA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O13

>  <Major_Isotope_Mass>
682.450342

>  <ALogP>
-6.8595

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01203

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOFCAQWHTQFNHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-23-25-34-27-28-35-26-24-33-22-20-31-18-16-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
UOFCAQWHTQFNHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
506.4182

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 30.3108 0.0 0.0 0
M  V30 2 O 30.8108 -0.866 0.0 0
M  V30 3 O 29.8108 0.866 0.0 0
M  V30 4 O 29.4448 -0.5 0.0 0
M  V30 5 O 31.1769 0.5 0.0 0
M  V30 6 C 28.5788 0.0 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 26.8467 0.0 0.0 0
M  V30 9 C 25.9807 -0.5 0.0 0
M  V30 10 C 25.1147 0.0 0.0 0
M  V30 11 O 24.2487 -0.5 0.0 0
M  V30 12 C 23.3826 0.0 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 21.6506 0.0 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 O 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enVPEH@HDLBNEK@lf`@cIICddddddddddddddddejjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01204

>  <Molecule Name 2>
BTM01204

>  <InChI>
InChI=1S/C28H58O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-27-28-38-39(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
BSMQVKKSALZRAJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O10S

>  <Major_Isotope_Mass>
586.375069

>  <ALogP>
-5.2636

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01204

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOFCAQWHTQFNHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-30-19-21-32-23-25-34-27-28-35-26-24-33-22-20-31-18-16-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
UOFCAQWHTQFNHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
506.4182

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmUB@BDDYTfumVjZh@@ !B_`CW@h`BbGvH@gx@bGvH@ha}b@H

>  <Molecule Name>
BTM01205

>  <Molecule Name 2>
BTM01205

>  <InChI>
InChI=1S/C5H10N2O4/c8-3-6-1-4(9)7-2-5(10)11/h6,8H,1-3H2,(H,7,9)(H,10,11)

>  <InChiKey>
VDEUIWAHHUQVMM-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CNCO)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10N2O4

>  <Major_Isotope_Mass>
162.064057

>  <ALogP>
-2.1534

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01205

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBTIFBJEYFLFFW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)CNCO

>  <Precursor_InChI>
InChI=1S/C3H7NO3/c5-2-4-1-3(6)7/h4-5H,1-2H2,(H,6,7)

>  <Precursor_InChIKey>
WBTIFBJEYFLFFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.0425

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 N 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 O 10.3923 -1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo`H@O@PSdmVbdwKMkzvjjjbTuUUUUMUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01206

>  <Molecule Name 2>
BTM01206

>  <InChI>
InChI=1S/C21H39NO8/c1-2-3-4-5-6-7-8-9-10-11-12-15(23)22-13-14-29-21-18(26)16(24)17(25)19(30-21)20(27)28/h16-19,21,24-26H,2-14H2,1H3,(H,22,23)(H,27,28)

>  <InChiKey>
GCDOFFZFLNZUKF-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H39NO8

>  <Major_Isotope_Mass>
433.267567

>  <ALogP>
-5.5105

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01206

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIGYRHZXILJBGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17/h17H,2-14H2,1H3,(H,16,18)

>  <Precursor_InChIKey>
QIGYRHZXILJBGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
257.2354

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 N 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffuaR@NPQ`d`AFRRGIJYIIIIIZjfjjjh@@ !BmGos^x`BupJH_Xc|bGvH@gx@bGvH?Ha}b@JH_Xc|bGvH@ha}bOrH_X`B

>  <Molecule Name>
BTM01207

>  <Molecule Name 2>
BTM01207

>  <InChI>
InChI=1S/C15H31NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)16-13-14-21-22(18,19)20/h2-14H2,1H3,(H,16,17)(H,18,19,20)

>  <InChiKey>
ALZGQBGXYXNZJV-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H31NO5S

>  <Major_Isotope_Mass>
337.192294

>  <ALogP>
-3.9146

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01207

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIGYRHZXILJBGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17/h17H,2-14H2,1H3,(H,16,18)

>  <Precursor_InChIKey>
QIGYRHZXILJBGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
257.2354

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 41.5692 -0.5 0.0 0
M  V30 2 C 40.7031 0.0 0.0 0
M  V30 3 O 40.7031 0.9999 0.0 0
M  V30 4 C 39.8371 -0.4999 0.0 0
M  V30 5 O 38.9711 0.0 0.0 0
M  V30 6 C 39.8371 -1.5 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 40.7031 -2.0 0.0 0
M  V30 9 C 38.9711 -1.9999 0.0 0
M  V30 10 O 37.239 0.0 0.0 0
M  V30 11 C 38.1051 -1.4999 0.0 0
M  V30 12 O 38.9711 -2.9999 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 37.239 -1.9999 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 O 34.641 -0.5 0.0 0
M  V30 17 C 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 O 32.0429 0.0 0.0 0
M  V30 20 C 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 O 29.4448 -0.5 0.0 0
M  V30 23 C 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 O 26.8467 0.0 0.0 0
M  V30 26 C 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 O 24.2487 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 O 21.6506 0.0 0.0 0
M  V30 32 C 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 O 19.0525 -0.5 0.0 0
M  V30 35 C 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 O 16.4544 0.0 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 O 13.8564 -0.5 0.0 0
M  V30 41 C 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 O 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 O 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaqpD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01208

>  <Molecule Name 2>
BTM01208

>  <InChI>
InChI=1S/C38H74O18/c1-2-3-4-5-6-7-8-9-10-44-11-12-45-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-29-30-54-31-32-55-38-35(41)33(39)34(40)36(56-38)37(42)43/h33-36,38-41H,2-32H2,1H3,(H,42,43)

>  <InChiKey>
BGNOSMCABNUYOG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O18

>  <Major_Isotope_Mass>
818.487516

>  <ALogP>
-5.786

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01208

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCVJRIWYLXEYES-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O12/c1-2-3-4-5-6-7-8-9-11-34-13-15-36-17-19-38-21-23-40-25-27-42-29-31-44-32-30-43-28-26-41-24-22-39-20-18-37-16-14-35-12-10-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
DCVJRIWYLXEYES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
642.4554

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.1051 -0.5 0.0 0
M  V30 2 O 37.6051 -1.366 0.0 0
M  V30 3 O 38.6051 0.366 0.0 0
M  V30 4 O 37.239 0.0 0.0 0
M  V30 5 O 38.9711 -0.9999 0.0 0
M  V30 6 C 36.373 -0.5 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 34.641 -0.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 C 32.9089 -0.5 0.0 0
M  V30 11 O 32.0429 0.0 0.0 0
M  V30 12 C 31.1769 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 29.4448 -0.5 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 C 27.7128 -0.5 0.0 0
M  V30 17 O 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 C 25.1147 0.0 0.0 0
M  V30 20 O 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 O 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 O 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 C 17.3205 -0.5 0.0 0
M  V30 29 O 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 C 14.7224 0.0 0.0 0
M  V30 32 O 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 C 12.1243 -0.5 0.0 0
M  V30 35 O 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 O 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`POH@HDLBNEK@lficodZP@cIICdddddddddddddddddddddmUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01209

>  <Molecule Name 2>
BTM01209

>  <InChI>
InChI=1S/C32H66O15S/c1-2-3-4-5-6-7-8-9-10-36-11-12-37-13-14-38-15-16-39-17-18-40-19-20-41-21-22-42-23-24-43-25-26-44-27-28-45-29-30-46-31-32-47-48(33,34)35/h2-32H2,1H3,(H,33,34,35)

>  <InChiKey>
WZGCXGHRMOBFJB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O15S

>  <Major_Isotope_Mass>
722.412242

>  <ALogP>
-4.1901

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01209

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCVJRIWYLXEYES-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O12/c1-2-3-4-5-6-7-8-9-11-34-13-15-36-17-19-38-21-23-40-25-27-42-29-31-44-32-30-43-28-26-41-24-22-39-20-18-37-16-14-35-12-10-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
DCVJRIWYLXEYES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
642.4554

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.4999 0.0 0
M  V30 2 C 30.3108 0.0 0.0 0
M  V30 3 O 30.3108 1.0 0.0 0
M  V30 4 C 29.4448 -0.5 0.0 0
M  V30 5 O 28.5788 0.0 0.0 0
M  V30 6 C 29.4448 -1.4999 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 30.3108 -1.9999 0.0 0
M  V30 9 C 28.5788 -2.0 0.0 0
M  V30 10 O 26.8467 0.0 0.0 0
M  V30 11 C 27.7128 -1.5 0.0 0
M  V30 12 O 28.5788 -3.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 26.8467 -2.0 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 O 24.2487 -0.5 0.0 0
M  V30 17 C 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 O 21.6506 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 19.0525 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 O 16.4544 0.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 O 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 O 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPK@@@DBNIMKODjamgdfyYm_UUUUUUUUUQEFjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01210

>  <Molecule Name 2>
BTM01210

>  <InChI>
InChI=1S/C31H60O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-37-14-15-38-16-17-39-18-19-40-20-21-41-22-23-42-24-25-43-31-28(34)26(32)27(33)29(44-31)30(35)36/h26-29,31-34H,2-25H2,1H3,(H,35,36)

>  <InChiKey>
GUVSGFVQFWSGBH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H60O13

>  <Major_Isotope_Mass>
640.403392

>  <ALogP>
-5.9955

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01210

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GDLHTTMISPHZCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
GDLHTTMISPHZCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3713

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.75 0.0 0
M  V30 2 O 40.8192 -2.049 0.0 0
M  V30 3 O 42.3192 0.549 0.0 0
M  V30 4 O 40.2701 0.0 0.0 0
M  V30 5 O 42.8682 -1.5 0.0 0
M  V30 6 C 38.9711 -0.75 0.0 0
M  V30 7 C 37.6721 0.0 0.0 0
M  V30 8 O 36.373 -0.75 0.0 0
M  V30 9 C 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 O 32.4759 0.0 0.0 0
M  V30 12 C 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 O 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 O 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 O 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PEH@HDLBNEK@lf`@cIICdddddddddddddddmUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01211

>  <Molecule Name 2>
BTM01211

>  <InChI>
InChI=1S/C25H52O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-29-14-15-30-16-17-31-18-19-32-20-21-33-22-23-34-24-25-35-36(26,27)28/h2-25H2,1H3,(H,26,27,28)

>  <InChiKey>
HFJHRIIHBNHCLJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H52O10S

>  <Major_Isotope_Mass>
544.328119

>  <ALogP>
-4.3996

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01211

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GDLHTTMISPHZCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-14-27-16-18-29-20-22-31-24-25-32-23-21-30-19-17-28-15-13-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
GDLHTTMISPHZCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3713

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 43.3012 -0.4999 0.0 0
M  V30 2 C 42.4352 0.0 0.0 0
M  V30 3 O 42.4352 1.0 0.0 0
M  V30 4 C 41.5692 -0.4999 0.0 0
M  V30 5 O 40.7031 0.0 0.0 0
M  V30 6 C 41.5692 -1.5 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 42.4352 -2.0 0.0 0
M  V30 9 C 40.7031 -1.9999 0.0 0
M  V30 10 O 38.9711 0.0 0.0 0
M  V30 11 C 39.8371 -1.4999 0.0 0
M  V30 12 O 40.7031 -2.9999 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 38.9711 -1.9999 0.0 0
M  V30 15 C 37.239 0.0 0.0 0
M  V30 16 O 36.373 -0.5 0.0 0
M  V30 17 C 35.507 0.0 0.0 0
M  V30 18 C 34.641 -0.5 0.0 0
M  V30 19 O 33.7749 0.0 0.0 0
M  V30 20 C 32.9089 -0.5 0.0 0
M  V30 21 C 32.0429 0.0 0.0 0
M  V30 22 O 31.1769 -0.5 0.0 0
M  V30 23 C 30.3108 0.0 0.0 0
M  V30 24 C 29.4448 -0.5 0.0 0
M  V30 25 O 28.5788 0.0 0.0 0
M  V30 26 C 27.7128 -0.5 0.0 0
M  V30 27 C 26.8467 0.0 0.0 0
M  V30 28 O 25.9807 -0.5 0.0 0
M  V30 29 C 25.1147 0.0 0.0 0
M  V30 30 C 24.2487 -0.5 0.0 0
M  V30 31 O 23.3826 0.0 0.0 0
M  V30 32 C 22.5166 -0.5 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 O 20.7846 -0.5 0.0 0
M  V30 35 C 19.9185 0.0 0.0 0
M  V30 36 C 19.0525 -0.5 0.0 0
M  V30 37 O 18.1865 0.0 0.0 0
M  V30 38 C 17.3205 -0.5 0.0 0
M  V30 39 C 16.4544 0.0 0.0 0
M  V30 40 O 15.5884 -0.5 0.0 0
M  V30 41 C 14.7224 0.0 0.0 0
M  V30 42 C 13.8564 -0.5 0.0 0
M  V30 43 O 12.9903 0.0 0.0 0
M  V30 44 C 12.1243 -0.5 0.0 0
M  V30 45 C 11.2583 0.0 0.0 0
M  V30 46 O 10.3923 -0.5 0.0 0
M  V30 47 C 9.5262 0.0 0.0 0
M  V30 48 C 8.6602 -0.5 0.0 0
M  V30 49 C 7.7942 0.0 0.0 0
M  V30 50 C 6.9282 -0.5 0.0 0
M  V30 51 C 6.0621 0.0 0.0 0
M  V30 52 C 5.1961 -0.5 0.0 0
M  V30 53 C 4.3301 0.0 0.0 0
M  V30 54 C 3.4641 -0.5 0.0 0
M  V30 55 C 2.598 0.0 0.0 0
M  V30 56 C 1.732 -0.5 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeupD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01212

>  <Molecule Name 2>
BTM01212

>  <InChI>
InChI=1S/C40H78O18/c1-2-3-4-5-6-7-8-9-10-11-12-46-13-14-47-15-16-48-17-18-49-19-20-50-21-22-51-23-24-52-25-26-53-27-28-54-29-30-55-31-32-56-33-34-57-40-37(43)35(41)36(42)38(58-40)39(44)45/h35-38,40-43H,2-34H2,1H3,(H,44,45)

>  <InChiKey>
IXXYWQWLZFUZNW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O18

>  <Major_Isotope_Mass>
846.518816

>  <ALogP>
-6.362

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01212

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QEZQGPFAVAAYQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O12/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
QEZQGPFAVAAYQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4867

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 39.8371 -0.5 0.0 0
M  V30 2 O 39.3371 -1.366 0.0 0
M  V30 3 O 40.3371 0.366 0.0 0
M  V30 4 O 38.9711 0.0 0.0 0
M  V30 5 O 40.7031 -0.9999 0.0 0
M  V30 6 C 38.1051 -0.5 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 36.373 -0.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 C 34.641 -0.5 0.0 0
M  V30 11 O 33.7749 0.0 0.0 0
M  V30 12 C 32.9089 -0.5 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 31.1769 -0.5 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 C 29.4448 -0.5 0.0 0
M  V30 17 O 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 C 26.8467 0.0 0.0 0
M  V30 20 O 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 C 24.2487 -0.5 0.0 0
M  V30 23 O 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 O 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 C 19.0525 -0.5 0.0 0
M  V30 29 O 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 C 16.4544 0.0 0.0 0
M  V30 32 O 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 C 13.8564 -0.5 0.0 0
M  V30 35 O 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 C 11.2583 0.0 0.0 0
M  V30 38 O 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edxpOH@HDLBNEK@lficodZP@cIICddddddddddddddddddddddmUUUUUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01213

>  <Molecule Name 2>
BTM01213

>  <InChI>
InChI=1S/C34H70O15S/c1-2-3-4-5-6-7-8-9-10-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-29-30-47-31-32-48-33-34-49-50(35,36)37/h2-34H2,1H3,(H,35,36,37)

>  <InChiKey>
LDOQTQSGBCHOLS-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H70O15S

>  <Major_Isotope_Mass>
750.443543

>  <ALogP>
-4.7661

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01213

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QEZQGPFAVAAYQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O12/c1-2-3-4-5-6-7-8-9-10-11-13-36-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37-14-12-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
QEZQGPFAVAAYQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4867

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 49.3634 2.9999 0.0 0
M  V30 2 C 48.4974 2.5 0.0 0
M  V30 3 O 47.6313 3.0 0.0 0
M  V30 4 C 48.4974 1.4999 0.0 0
M  V30 5 O 47.6313 1.0 0.0 0
M  V30 6 C 49.3634 0.9999 0.0 0
M  V30 7 C 47.6313 0.0 0.0 0
M  V30 8 O 50.2294 1.4999 0.0 0
M  V30 9 C 49.3634 0.0 0.0 0
M  V30 10 O 46.7653 -0.5 0.0 0
M  V30 11 C 48.4974 -0.4999 0.0 0
M  V30 12 O 50.2294 -0.5 0.0 0
M  V30 13 C 45.8993 0.0 0.0 0
M  V30 14 O 48.4974 -1.5 0.0 0
M  V30 15 C 45.0333 -0.5 0.0 0
M  V30 16 O 44.1672 0.0 0.0 0
M  V30 17 C 43.3012 -0.5 0.0 0
M  V30 18 C 42.4352 0.0 0.0 0
M  V30 19 O 41.5692 -0.5 0.0 0
M  V30 20 C 40.7031 0.0 0.0 0
M  V30 21 C 39.8371 -0.5 0.0 0
M  V30 22 O 38.9711 0.0 0.0 0
M  V30 23 C 38.1051 -0.5 0.0 0
M  V30 24 C 37.239 0.0 0.0 0
M  V30 25 O 36.373 -0.5 0.0 0
M  V30 26 C 35.507 0.0 0.0 0
M  V30 27 C 34.641 -0.5 0.0 0
M  V30 28 O 33.7749 0.0 0.0 0
M  V30 29 C 32.9089 -0.5 0.0 0
M  V30 30 C 32.0429 0.0 0.0 0
M  V30 31 O 31.1769 -0.5 0.0 0
M  V30 32 C 30.3108 0.0 0.0 0
M  V30 33 C 29.4448 -0.5 0.0 0
M  V30 34 O 28.5788 0.0 0.0 0
M  V30 35 C 27.7128 -0.5 0.0 0
M  V30 36 C 26.8467 0.0 0.0 0
M  V30 37 O 25.9807 -0.5 0.0 0
M  V30 38 C 25.1147 0.0 0.0 0
M  V30 39 C 24.2487 -0.5 0.0 0
M  V30 40 O 23.3826 0.0 0.0 0
M  V30 41 C 22.5166 -0.5 0.0 0
M  V30 42 C 21.6506 0.0 0.0 0
M  V30 43 O 20.7846 -0.5 0.0 0
M  V30 44 C 19.9185 0.0 0.0 0
M  V30 45 C 19.0525 -0.5 0.0 0
M  V30 46 O 18.1865 0.0 0.0 0
M  V30 47 C 17.3205 -0.5 0.0 0
M  V30 48 C 16.4544 0.0 0.0 0
M  V30 49 O 15.5884 -0.5 0.0 0
M  V30 50 C 14.7224 0.0 0.0 0
M  V30 51 C 13.8564 -0.5 0.0 0
M  V30 52 C 12.9903 0.0 0.0 0
M  V30 53 C 12.1243 -0.5 0.0 0
M  V30 54 C 11.2583 0.0 0.0 0
M  V30 55 C 10.3923 -0.5 0.0 0
M  V30 56 C 9.5262 0.0 0.0 0
M  V30 57 C 8.6602 -0.5 0.0 0
M  V30 58 C 7.7942 0.0 0.0 0
M  V30 59 C 6.9282 -0.5 0.0 0
M  V30 60 C 6.0621 0.0 0.0 0
M  V30 61 C 5.1961 -0.5 0.0 0
M  V30 62 C 4.3301 0.0 0.0 0
M  V30 63 C 3.4641 -0.5 0.0 0
M  V30 64 C 2.598 0.0 0.0 0
M  V30 65 C 1.732 -0.5 0.0 0
M  V30 66 C 0.866 0.0 0.0 0
M  V30 67 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glNDAd@@@B@apdZKGaITF[GdHerUV`rS\lvojjjjjjjjjjjjjjjjjbECUUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01214

>  <Molecule Name 2>
BTM01214

>  <InChI>
InChI=1S/C48H94O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-54-19-20-55-21-22-56-23-24-57-25-26-58-27-28-59-29-30-60-31-32-61-33-34-62-35-36-63-37-38-64-39-40-65-41-42-66-48-45(51)43(49)44(50)46(67-48)47(52)53/h43-46,48-51H,2-42H2,1H3,(H,52,53)

>  <InChiKey>
LCLPFJCTJBRJTO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H94O19

>  <Major_Isotope_Mass>
974.638931

>  <ALogP>
-8.2209

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01214

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHYRVKTBDEJGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
LAHYRVKTBDEJGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
798.6068

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 47.6313 0.0 0.0 0
M  V30 2 O 48.1313 -0.866 0.0 0
M  V30 3 O 47.1313 0.866 0.0 0
M  V30 4 O 46.7653 -0.5 0.0 0
M  V30 5 O 48.4974 0.4999 0.0 0
M  V30 6 C 45.8993 0.0 0.0 0
M  V30 7 C 45.0333 -0.5 0.0 0
M  V30 8 O 44.1672 0.0 0.0 0
M  V30 9 C 43.3012 -0.5 0.0 0
M  V30 10 C 42.4352 0.0 0.0 0
M  V30 11 O 41.5692 -0.5 0.0 0
M  V30 12 C 40.7031 0.0 0.0 0
M  V30 13 C 39.8371 -0.5 0.0 0
M  V30 14 O 38.9711 0.0 0.0 0
M  V30 15 C 38.1051 -0.5 0.0 0
M  V30 16 C 37.239 0.0 0.0 0
M  V30 17 O 36.373 -0.5 0.0 0
M  V30 18 C 35.507 0.0 0.0 0
M  V30 19 C 34.641 -0.5 0.0 0
M  V30 20 O 33.7749 0.0 0.0 0
M  V30 21 C 32.9089 -0.5 0.0 0
M  V30 22 C 32.0429 0.0 0.0 0
M  V30 23 O 31.1769 -0.5 0.0 0
M  V30 24 C 30.3108 0.0 0.0 0
M  V30 25 C 29.4448 -0.5 0.0 0
M  V30 26 O 28.5788 0.0 0.0 0
M  V30 27 C 27.7128 -0.5 0.0 0
M  V30 28 C 26.8467 0.0 0.0 0
M  V30 29 O 25.9807 -0.5 0.0 0
M  V30 30 C 25.1147 0.0 0.0 0
M  V30 31 C 24.2487 -0.5 0.0 0
M  V30 32 O 23.3826 0.0 0.0 0
M  V30 33 C 22.5166 -0.5 0.0 0
M  V30 34 C 21.6506 0.0 0.0 0
M  V30 35 O 20.7846 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 C 19.0525 -0.5 0.0 0
M  V30 38 O 18.1865 0.0 0.0 0
M  V30 39 C 17.3205 -0.5 0.0 0
M  V30 40 C 16.4544 0.0 0.0 0
M  V30 41 O 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 0.0 0.0 0
M  V30 43 C 13.8564 -0.5 0.0 0
M  V30 44 C 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 C 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 C 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emup@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01215

>  <Molecule Name 2>
BTM01215

>  <InChI>
InChI=1S/C42H86O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-27-28-51-29-30-52-31-32-53-33-34-54-35-36-55-37-38-56-39-40-57-41-42-58-59(43,44)45/h2-42H2,1H3,(H,43,44,45)

>  <InChiKey>
UBPFPLIEPMLVSI-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H86O16S

>  <Major_Isotope_Mass>
878.563658

>  <ALogP>
-6.625

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01215

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHYRVKTBDEJGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
LAHYRVKTBDEJGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
798.6068

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 47.6313 2.9999 0.0 0
M  V30 2 C 46.7653 2.5 0.0 0
M  V30 3 O 45.8993 3.0 0.0 0
M  V30 4 C 46.7653 1.4999 0.0 0
M  V30 5 O 45.8993 1.0 0.0 0
M  V30 6 C 47.6313 0.9999 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 48.4974 1.4999 0.0 0
M  V30 9 C 47.6313 0.0 0.0 0
M  V30 10 O 45.0333 -0.5 0.0 0
M  V30 11 C 46.7653 -0.4999 0.0 0
M  V30 12 O 48.4974 -0.5 0.0 0
M  V30 13 C 44.1672 0.0 0.0 0
M  V30 14 O 46.7653 -1.5 0.0 0
M  V30 15 C 43.3012 -0.5 0.0 0
M  V30 16 O 42.4352 0.0 0.0 0
M  V30 17 C 41.5692 -0.5 0.0 0
M  V30 18 C 40.7031 0.0 0.0 0
M  V30 19 O 39.8371 -0.5 0.0 0
M  V30 20 C 38.9711 0.0 0.0 0
M  V30 21 C 38.1051 -0.5 0.0 0
M  V30 22 O 37.239 0.0 0.0 0
M  V30 23 C 36.373 -0.5 0.0 0
M  V30 24 C 35.507 0.0 0.0 0
M  V30 25 O 34.641 -0.5 0.0 0
M  V30 26 C 33.7749 0.0 0.0 0
M  V30 27 C 32.9089 -0.5 0.0 0
M  V30 28 O 32.0429 0.0 0.0 0
M  V30 29 C 31.1769 -0.5 0.0 0
M  V30 30 C 30.3108 0.0 0.0 0
M  V30 31 O 29.4448 -0.5 0.0 0
M  V30 32 C 28.5788 0.0 0.0 0
M  V30 33 C 27.7128 -0.5 0.0 0
M  V30 34 O 26.8467 0.0 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 O 24.2487 -0.5 0.0 0
M  V30 38 C 23.3826 0.0 0.0 0
M  V30 39 C 22.5166 -0.5 0.0 0
M  V30 40 O 21.6506 0.0 0.0 0
M  V30 41 C 20.7846 -0.5 0.0 0
M  V30 42 C 19.9185 0.0 0.0 0
M  V30 43 O 19.0525 -0.5 0.0 0
M  V30 44 C 18.1865 0.0 0.0 0
M  V30 45 C 17.3205 -0.5 0.0 0
M  V30 46 O 16.4544 0.0 0.0 0
M  V30 47 C 15.5884 -0.5 0.0 0
M  V30 48 C 14.7224 0.0 0.0 0
M  V30 49 O 13.8564 -0.5 0.0 0
M  V30 50 C 12.9903 0.0 0.0 0
M  V30 51 C 12.1243 -0.5 0.0 0
M  V30 52 O 11.2583 0.0 0.0 0
M  V30 53 C 10.3923 -0.5 0.0 0
M  V30 54 C 9.5262 0.0 0.0 0
M  V30 55 C 8.6602 -0.5 0.0 0
M  V30 56 C 7.7942 0.0 0.0 0
M  V30 57 C 6.9282 -0.5 0.0 0
M  V30 58 C 6.0621 0.0 0.0 0
M  V30 59 C 5.1961 -0.5 0.0 0
M  V30 60 C 4.3301 0.0 0.0 0
M  V30 61 C 3.4641 -0.5 0.0 0
M  V30 62 C 2.598 0.0 0.0 0
M  V30 63 C 1.732 -0.5 0.0 0
M  V30 64 C 0.866 0.0 0.0 0
M  V30 65 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ghLD@T@@@B@apdZKGaITF[GdHerUV`vYInV[WuUUUUUUUUUUUUUUUTPhZjjjjjjjjjjjjjjjjjjjjh@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01216

>  <Molecule Name 2>
BTM01216

>  <InChI>
InChI=1S/C45H88O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-51-14-15-52-16-17-53-18-19-54-20-21-55-22-23-56-24-25-57-26-27-58-28-29-59-30-31-60-32-33-61-34-35-62-36-37-63-38-39-64-45-42(48)40(46)41(47)43(65-45)44(49)50/h40-43,45-48H,2-39H2,1H3,(H,49,50)

>  <InChiKey>
PNLFICDZBLFMPN-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C45H88O20

>  <Major_Isotope_Mass>
948.586895

>  <ALogP>
-6.9118

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01216

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
APNBHFZALBFIGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-41-16-18-43-20-22-45-24-26-47-28-30-49-32-34-51-36-38-53-39-37-52-35-33-50-31-29-48-27-25-46-23-21-44-19-17-42-15-13-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
APNBHFZALBFIGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
772.5548

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 45.8993 0.0 0.0 0
M  V30 2 O 46.3993 -0.866 0.0 0
M  V30 3 O 45.3993 0.866 0.0 0
M  V30 4 O 45.0333 -0.5 0.0 0
M  V30 5 O 46.7653 0.4999 0.0 0
M  V30 6 C 44.1672 0.0 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 42.4352 0.0 0.0 0
M  V30 9 C 41.5692 -0.5 0.0 0
M  V30 10 C 40.7031 0.0 0.0 0
M  V30 11 O 39.8371 -0.5 0.0 0
M  V30 12 C 38.9711 0.0 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 37.239 0.0 0.0 0
M  V30 15 C 36.373 -0.5 0.0 0
M  V30 16 C 35.507 0.0 0.0 0
M  V30 17 O 34.641 -0.5 0.0 0
M  V30 18 C 33.7749 0.0 0.0 0
M  V30 19 C 32.9089 -0.5 0.0 0
M  V30 20 O 32.0429 0.0 0.0 0
M  V30 21 C 31.1769 -0.5 0.0 0
M  V30 22 C 30.3108 0.0 0.0 0
M  V30 23 O 29.4448 -0.5 0.0 0
M  V30 24 C 28.5788 0.0 0.0 0
M  V30 25 C 27.7128 -0.5 0.0 0
M  V30 26 O 26.8467 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 C 25.1147 0.0 0.0 0
M  V30 29 O 24.2487 -0.5 0.0 0
M  V30 30 C 23.3826 0.0 0.0 0
M  V30 31 C 22.5166 -0.5 0.0 0
M  V30 32 O 21.6506 0.0 0.0 0
M  V30 33 C 20.7846 -0.5 0.0 0
M  V30 34 C 19.9185 0.0 0.0 0
M  V30 35 O 19.0525 -0.5 0.0 0
M  V30 36 C 18.1865 0.0 0.0 0
M  V30 37 C 17.3205 -0.5 0.0 0
M  V30 38 O 16.4544 0.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 C 14.7224 0.0 0.0 0
M  V30 41 O 13.8564 -0.5 0.0 0
M  V30 42 C 12.9903 0.0 0.0 0
M  V30 43 C 12.1243 -0.5 0.0 0
M  V30 44 O 11.2583 0.0 0.0 0
M  V30 45 C 10.3923 -0.5 0.0 0
M  V30 46 C 9.5262 0.0 0.0 0
M  V30 47 C 8.6602 -0.5 0.0 0
M  V30 48 C 7.7942 0.0 0.0 0
M  V30 49 C 6.9282 -0.5 0.0 0
M  V30 50 C 6.0621 0.0 0.0 0
M  V30 51 C 5.1961 -0.5 0.0 0
M  V30 52 C 4.3301 0.0 0.0 0
M  V30 53 C 3.4641 -0.5 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiqpHh@HDLBNEK@lficodZQ]P@cIICdddddddddddddddddddddddddejjjjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01217

>  <Molecule Name 2>
BTM01217

>  <InChI>
InChI=1S/C39H80O17S/c1-2-3-4-5-6-7-8-9-10-11-12-13-43-14-15-44-16-17-45-18-19-46-20-21-47-22-23-48-24-25-49-26-27-50-28-29-51-30-31-52-32-33-53-34-35-54-36-37-55-38-39-56-57(40,41)42/h2-39H2,1H3,(H,40,41,42)

>  <InChiKey>
FYDFBCYWKMYFLH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H80O17S

>  <Major_Isotope_Mass>
852.511622

>  <ALogP>
-5.3159

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01217

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
APNBHFZALBFIGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O14/c1-2-3-4-5-6-7-8-9-10-11-12-14-41-16-18-43-20-22-45-24-26-47-28-30-49-32-34-51-36-38-53-39-37-52-35-33-50-31-29-48-27-25-46-23-21-44-19-17-42-15-13-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
APNBHFZALBFIGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
772.5548

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAH@@HIrVk^RdwKMkzheMUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM01218

>  <Molecule Name 2>
BTM01218

>  <InChI>
InChI=1S/C10H18O9/c11-1-2-17-3-4-18-10-7(14)5(12)6(13)8(19-10)9(15)16/h5-8,10-14H,1-4H2,(H,15,16)

>  <InChiKey>
NCKCTFZOBPZWNN-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O9

>  <Major_Isotope_Mass>
282.095082

>  <ALogP>
-2.673

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01218

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCO

>  <Precursor_InChI>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0629

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTF`HSByPBLddNRRVjj`@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01219

>  <Molecule Name 2>
BTM01219

>  <InChI>
InChI=1S/C4H10O6S/c5-1-2-9-3-4-10-11(6,7)8/h5H,1-4H2,(H,6,7,8)

>  <InChiKey>
CKKQNAYCAVMZGX-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O6S

>  <Major_Isotope_Mass>
186.019809

>  <ALogP>
-1.0771

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01219

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCO

>  <Precursor_InChI>
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
MTHSVFCYNBDYFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0629

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 N 14.7224 0.0 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 O 13.8564 -1.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXA@@O@DBNIMKHdfyYm_VuUUUUDTZjjjjfjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01220

>  <Molecule Name 2>
BTM01220

>  <InChI>
InChI=1S/C25H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(27)26-17-18-33-25-22(30)20(28)21(29)23(34-25)24(31)32/h20-23,25,28-30H,2-18H2,1H3,(H,26,27)(H,31,32)

>  <InChiKey>
HXGQRPVDHRZWLX-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H47NO8

>  <Major_Isotope_Mass>
489.330167

>  <ALogP>
-6.6625

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01220

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCCFMSAXQJECNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)

>  <Precursor_InChIKey>
GCCFMSAXQJECNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
313.298

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 N 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 O 20.7846 -2.25 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesaR@NPQ`d`AFRRGIJYIIIIIIIZjfjjjjj@@ !BmGos^x`BupJH_Xc|bGvH@gx@bGvH?Ha}b@JH_Xc|bGvH@ha}b@JHoX`BbGvH@hb}b@H

>  <Molecule Name>
BTM01221

>  <Molecule Name 2>
BTM01221

>  <InChI>
InChI=1S/C19H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25-26(22,23)24/h2-18H2,1H3,(H,20,21)(H,22,23,24)

>  <InChiKey>
NTZMZCNSUWLRSG-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H39NO5S

>  <Major_Isotope_Mass>
393.254894

>  <ALogP>
-5.0666

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01221

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCCFMSAXQJECNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)20-17-18-21/h21H,2-18H2,1H3,(H,20,22)

>  <Precursor_InChIKey>
GCCFMSAXQJECNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
313.298

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 2.9999 0.0 0
M  V30 2 C 32.9089 2.5 0.0 0
M  V30 3 O 32.0429 3.0 0.0 0
M  V30 4 C 32.9089 1.4999 0.0 0
M  V30 5 O 32.0429 0.9999 0.0 0
M  V30 6 C 33.7749 0.9999 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 34.641 1.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 O 31.1769 -0.5 0.0 0
M  V30 11 C 32.9089 -0.5 0.0 0
M  V30 12 O 34.641 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 32.9089 -1.5 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 O 28.5788 0.0 0.0 0
M  V30 17 C 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 O 25.9807 -0.5 0.0 0
M  V30 20 C 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 O 23.3826 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 O 20.7846 -0.5 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 O 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 O 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 O 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUDTZjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01222

>  <Molecule Name 2>
BTM01222

>  <InChI>
InChI=1S/C33H64O16/c1-2-3-4-5-6-7-8-9-39-10-11-40-12-13-41-14-15-42-16-17-43-18-19-44-20-21-45-22-23-46-24-25-47-26-27-48-33-30(36)28(34)29(35)31(49-33)32(37)38/h28-31,33-36H,2-27H2,1H3,(H,37,38)

>  <InChiKey>
OXIOTDSJNZSMSZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H64O16

>  <Major_Isotope_Mass>
716.419436

>  <ALogP>
-5.2362

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01222

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTBLRCAZDSVXRA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O10/c1-2-3-4-5-6-7-8-10-29-12-14-31-16-18-33-20-22-35-24-26-37-27-25-36-23-21-34-19-17-32-15-13-30-11-9-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
VTBLRCAZDSVXRA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
540.3873

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.0429 0.0 0.0 0
M  V30 2 O 32.5429 -0.866 0.0 0
M  V30 3 O 31.5429 0.866 0.0 0
M  V30 4 O 31.1769 -0.5 0.0 0
M  V30 5 O 32.9089 0.4999 0.0 0
M  V30 6 C 30.3108 0.0 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 28.5788 0.0 0.0 0
M  V30 9 C 27.7128 -0.5 0.0 0
M  V30 10 C 26.8467 0.0 0.0 0
M  V30 11 O 25.9807 -0.5 0.0 0
M  V30 12 C 25.1147 0.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 23.3826 0.0 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 O 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 O 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQPKH@HDLBNEK@lfico`@cIICdddddddddddddddddejjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01223

>  <Molecule Name 2>
BTM01223

>  <InChI>
InChI=1S/C27H56O13S/c1-2-3-4-5-6-7-8-9-31-10-11-32-12-13-33-14-15-34-16-17-35-18-19-36-20-21-37-22-23-38-24-25-39-26-27-40-41(28,29)30/h2-27H2,1H3,(H,28,29,30)

>  <InChiKey>
GQYYYFNFRZDQPJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H56O13S

>  <Major_Isotope_Mass>
620.344163

>  <ALogP>
-3.6403

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01223

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTBLRCAZDSVXRA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O10/c1-2-3-4-5-6-7-8-10-29-12-14-31-16-18-33-20-22-35-24-26-37-27-25-36-23-21-34-19-17-32-15-13-30-11-9-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
VTBLRCAZDSVXRA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
540.3873

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVk^R[efu}UDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01224

>  <Molecule Name 2>
BTM01224

>  <InChI>
InChI=1S/C12H22O8/c1-2-3-4-18-5-6-19-12-9(15)7(13)8(14)10(20-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

>  <InChiKey>
LXSSFHWKNLHNAR-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-2.749

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01224

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POAOYUHQDCAZBD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCC

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
POAOYUHQDCAZBD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBx@cIICdddmUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01225

>  <Molecule Name 2>
BTM01225

>  <InChI>
InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9)

>  <InChiKey>
XAULISWKJQTUOD-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-1.1531

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01225

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POAOYUHQDCAZBD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCC

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
POAOYUHQDCAZBD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.5 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 27.2798 4.4999 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.4999 0.0 0
M  V30 6 C 29.8778 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 O 25.9807 -0.75 0.0 0
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.7499 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 -2.25 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 O 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 O 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPI@@@DBNIMKODdfyYm_UUUUUTQQjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01226

>  <Molecule Name 2>
BTM01226

>  <InChI>
InChI=1S/C24H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-15-16-31-17-18-32-24-21(27)19(25)20(26)22(33-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
BOYOSSPONIOJMZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9

>  <Major_Isotope_Mass>
478.314183

>  <ALogP>
-5.7599

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01226

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNRNXKWTIJWZFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-17-18-21-16-14-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
WNRNXKWTIJWZFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.282

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 O 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@r@HHpSb`AFRRGIIIIIIIIIKUUUUUUU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01227

>  <Molecule Name 2>
BTM01227

>  <InChI>
InChI=1S/C18H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-16-23-17-18-24-25(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
FQAOYYODGBRGRL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O6S

>  <Major_Isotope_Mass>
382.23891

>  <ALogP>
-4.164

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01227

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNRNXKWTIJWZFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCO

>  <Precursor_InChI>
InChI=1S/C18H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-17-18-21-16-14-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
WNRNXKWTIJWZFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.282

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -5.25 0.0 0
M  V30 2 C 16.8875 -4.5 0.0 0
M  V30 3 O 15.5884 -5.25 0.0 0
M  V30 4 C 16.8875 -3.0 0.0 0
M  V30 5 O 15.5884 -2.25 0.0 0
M  V30 6 C 18.1865 -2.25 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 O 19.4856 -3.0 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 O 14.2894 0.0 0.0 0
M  V30 11 C 16.8875 0.0 0.0 0
M  V30 12 O 19.4856 0.0 0.0 0
M  V30 13 N 12.9904 -0.75 0.0 0 CHG=1
M  V30 14 O 16.8875 1.5 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 12.2404 -2.049 0.0 0
M  V30 17 C 13.7404 -2.049 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4952 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekapDC@PSdmVMNQSQJJYKRXiIIHRfjjjjjjjj@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@oR{\{oHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01228

>  <Molecule Name 2>
BTM01228

>  <InChI>
InChI=1S/C18H35NO7/c1-4-5-6-7-8-9-10-11-12-19(2,3)26-18-15(22)13(20)14(21)16(25-18)17(23)24/h13-16,18,20-22H,4-12H2,1-3H3/p+1

>  <InChiKey>
GKRDFLRAQCGZTC-UHFFFAOYSA-O

>  <SMILES>
[N+](OC1OC(C(O)C(O)C1O)C(O)=O)(CCCCCCCCCC)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H36NO7

>  <Major_Isotope_Mass>
378.249177

>  <ALogP>
-5.5854

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01228

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRKZFNZPJKEWPC-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]([O-])(CCCCCCCCCC)(C)C

>  <Precursor_InChI>
InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3

>  <Precursor_InChIKey>
ZRKZFNZPJKEWPC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.2092

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.7128 -0.4999 0.0 0
M  V30 2 C 26.8467 0.0 0.0 0
M  V30 3 O 26.8467 1.0 0.0 0
M  V30 4 C 25.9807 -0.4999 0.0 0
M  V30 5 O 25.1147 0.0 0.0 0
M  V30 6 C 25.9807 -1.4999 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 26.8467 -1.9999 0.0 0
M  V30 9 C 25.1147 -2.0 0.0 0
M  V30 10 O 23.3826 0.0 0.0 0
M  V30 11 C 24.2487 -1.5 0.0 0
M  V30 12 O 25.1147 -2.9999 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 23.3826 -2.0 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 O 20.7846 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 O 18.1865 0.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 15.5884 -0.5 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPE@@@DBNIMKODjdfyYm_UUUUUUUUDTZjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01229

>  <Molecule Name 2>
BTM01229

>  <InChI>
InChI=1S/C30H58O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-19-20-37-21-22-38-23-24-39-30-27(33)25(31)26(32)28(40-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
BWQPUZWEEOKQCI-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCCCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O10

>  <Major_Isotope_Mass>
578.402998

>  <ALogP>
-7.0428

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01229

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPRFGGDCSHOVQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
KPRFGGDCSHOVQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.3709

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.75 0.0 0
M  V30 2 O 35.623 -2.049 0.0 0
M  V30 3 O 37.123 0.549 0.0 0
M  V30 4 O 35.074 0.0 0.0 0
M  V30 5 O 37.6721 -1.4999 0.0 0
M  V30 6 C 33.7749 -0.75 0.0 0
M  V30 7 C 32.4759 0.0 0.0 0
M  V30 8 O 31.1769 -0.75 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 C 28.5788 -0.75 0.0 0
M  V30 11 O 27.2798 0.0 0.0 0
M  V30 12 C 25.9807 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 23.3826 -0.75 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_`NH@HDLBNEK@@cIICdddddddddddddmUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01230

>  <Molecule Name 2>
BTM01230

>  <InChI>
InChI=1S/C24H50O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-20-29-21-22-30-23-24-31-32(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
UJPHQPUHBQRBKQ-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCCCCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O7S

>  <Major_Isotope_Mass>
482.327725

>  <ALogP>
-5.4469

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01230

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPRFGGDCSHOVQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23-28-24-22-27-20-18-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
KPRFGGDCSHOVQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.3709

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 O 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@H@@HIrVk^R[efu}UUUDijjjjjjjj`@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01231

>  <Molecule Name 2>
BTM01231

>  <InChI>
InChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-24-11-12-25-18-15(21)13(19)14(20)16(26-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

>  <InChiKey>
UFXQRMCLOSYNKS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O8

>  <Major_Isotope_Mass>
378.225368

>  <ALogP>
-4.477

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01231

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVDPTYIDMQDEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
CBVDPTYIDMQDEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqAR@HHpS`@cIICddddddmUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01232

>  <Molecule Name 2>
BTM01232

>  <InChI>
InChI=1S/C12H26O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-17-18(13,14)15/h2-12H2,1H3,(H,13,14,15)

>  <InChiKey>
BHVSIIXCNXDUOJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O5S

>  <Major_Isotope_Mass>
282.150095

>  <ALogP>
-2.8811

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01232

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVDPTYIDMQDEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
CBVDPTYIDMQDEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -3.4999 0.0 0
M  V30 2 C 19.9185 -2.9999 0.0 0
M  V30 3 O 19.0525 -3.4999 0.0 0
M  V30 4 C 19.9185 -1.9999 0.0 0
M  V30 5 O 19.0525 -1.4999 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -2.0 0.0 0
M  V30 9 C 20.7846 -0.4999 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.9185 0.0 0.0 0
M  V30 12 O 21.6506 0.0 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0 CFG=1
M  V30 14 O 19.9185 1.0 0.0 0
M  V30 15 C 17.3205 -1.4999 0.0 0 CFG=1
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 18.1295 -2.0877 0.0 0
M  V30 18 C 16.5114 -2.0877 0.0 0 CFG=2
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 17.8205 -3.0388 0.0 0
M  V30 21 O 15.5604 -1.7787 0.0 0
M  V30 22 C 16.8205 -3.0388 0.0 0 CFG=2
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 16.2327 -3.8478 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 19 23
M  V30 23 1 22 24 CFG=3
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbnalbfbTTrVfbRbJaRRRRRRRPbfUSUUUUUUUMUUUUUTPYGIDjd@@ !BYV}_FUP{PBYekqR{WqeTnt@fYZ}e[vi`UCmKAD@fO}GFPEP{S]APTc_|PBXq@Fi`UCm@IeP{PBYTNt@fUCm@IeP{PBYTNt@fUCm@IeP{PBYTNp

>  <Molecule Name>
BTM01233

>  <Molecule Name 2>
BTM01233

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-19-21(27-23(33)20(31)18-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h20-21,23-28,30-31,33-36H,2-19H2,1H3,(H,37,38)/t20-,21+,23+,24?,25?,26?,27+,28?,30?/m0/s1

>  <InChiKey>
WIVAHOKLCFMIBH-REZVRDGCSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01233

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.4729 4.2566 0.0 0
M  V30 2 C 22.4784 4.1521 0.0 0
M  V30 3 O 21.8906 4.9611 0.0 0
M  V30 4 C 22.0717 3.2385 0.0 0
M  V30 5 O 21.0772 3.134 0.0 0
M  V30 6 C 22.6595 2.4295 0.0 0
M  V30 7 C 20.6704 2.2205 0.0 0
M  V30 8 O 23.654 2.534 0.0 0
M  V30 9 C 22.2527 1.516 0.0 0
M  V30 10 O 19.6759 2.1159 0.0 0
M  V30 11 C 21.2582 1.4114 0.0 0
M  V30 12 O 22.8405 0.707 0.0 0
M  V30 13 C 19.2692 1.2024 0.0 0 CFG=2
M  V30 14 O 20.8515 0.4979 0.0 0
M  V30 15 C 18.291 0.9945 0.0 0 CFG=1
M  V30 16 C 19.7692 0.3364 0.0 0
M  V30 17 O 17.5479 1.6636 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0 CFG=2
M  V30 19 O 19.1 -0.4067 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 18 19 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfadfyYm^y~umUUUUTQRIIjjjjjjjfjjjjjjHLSdbVR@@ !BOsFMSyLXteC_LYMhcT~SFEIPwsD?LP@Ndqc|BIP{SUA@f]ARAEPYPFAeAEQ`YRY_AEQ`YPQTXFTDUFAeAEQ`YPQTXFTDUFAeAEQ`YPQTXFTDU@

>  <Molecule Name>
BTM01234

>  <Molecule Name 2>
BTM01234

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-18-20(31)27-23(33)21(19-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h20-21,23-28,30-31,33-36H,2-19H2,1H3,(H,37,38)/t20-,21+,23-,24?,25?,26?,27-,28?,30?/m1/s1

>  <InChiKey>
XYNLAYDJNBLCGB-DHGNGXBBSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01234

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.6474 -0.9736 0.0 0
M  V30 2 C 22.6963 -0.6646 0.0 0
M  V30 3 O 22.4884 0.3134 0.0 0
M  V30 4 C 21.9532 -1.3337 0.0 0
M  V30 5 O 21.0021 -1.0247 0.0 0
M  V30 6 C 22.1611 -2.3119 0.0 0
M  V30 7 C 20.259 -1.6939 0.0 0
M  V30 8 O 23.1122 -2.6209 0.0 0
M  V30 9 C 21.418 -2.981 0.0 0
M  V30 10 O 19.3079 -1.3848 0.0 0
M  V30 11 C 20.4669 -2.672 0.0 0
M  V30 12 O 21.6259 -3.9592 0.0 0
M  V30 13 C 19.1 -0.4067 0.0 0 CFG=1
M  V30 14 O 19.7238 -3.3411 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0 CFG=2
M  V30 16 C 19.7692 0.3364 0.0 0 CFG=1
M  V30 17 O 18.291 0.9945 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 19 O 20.7637 0.2318 0.0 0
M  V30 20 C 19.2692 1.2024 0.0 0
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 17 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfalbfbTTrVfbfeRfRRRRRRRPb`VSUUUUUUUMUUUUUTPYGEyHd@@ !BTh|@tQLgOxyRcyNg@MDSis|NTh~RctuPDr]_qopHtP@{Rp@NrpPfWv}jNtmoZae@NtmoZcmK[vh{Rv}jNtmoZcmK[vh{Rv}jNtmoZcmK[vh{Rp

>  <Molecule Name>
BTM01235

>  <Molecule Name 2>
BTM01235

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-18-20(31)26-27(21(32)19-40-26)41-30-25(36)23(34)24(35)28(42-30)29(37)38/h20-21,23-28,30-32,34-36H,2-19H2,1H3,(H,37,38)/t20-,21+,23?,24?,25?,26-,27-,28?,30?/m1/s1

>  <InChiKey>
OTMZTYSDXNVEOT-UJWLNDQHSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01235

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=1
M  V30 7 C 17.3205 -1.4999 0.0 0 CFG=1
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 O 18.1295 -2.0877 0.0 0
M  V30 10 C 16.5114 -2.0877 0.0 0 CFG=2
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 17.8205 -3.0388 0.0 0
M  V30 13 O 15.5604 -1.7787 0.0 0
M  V30 14 C 16.8205 -3.0388 0.0 0 CFG=2
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 16.2327 -3.8478 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 11 15
M  V30 15 1 14 16 CFG=3
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECO@`@cIIChhdhbhTddddddeiXmUUUTuUUUUUDTQbRJq@@ !BPc@g]GlkHFTfOwlkHFVN_s?F^ASOSTtP_W\`YW|qIc}xEBAe^AP`YW`THFUxEBAe^AP`YW`THFUxEBAe^AP`YW`T

>  <Molecule Name>
BTM01236

>  <Molecule Name 2>
BTM01236

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-19-21(33-34(28,29)30)24-23(27)20(25)18-32-24/h20-21,23-25,27H,2-19H2,1H3,(H,28,29,30)/t20-,21+,23+,24+/m0/s1

>  <InChiKey>
VCZZOSBMYSFSTI-XWVZOOPGSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](OS(O)(=O)=O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01236

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.6704 2.2205 0.0 0
M  V30 2 O 20.7749 1.2259 0.0 0
M  V30 3 O 20.5659 3.215 0.0 0
M  V30 4 O 19.6759 2.1159 0.0 0
M  V30 5 O 21.6649 2.325 0.0 0
M  V30 6 C 19.2692 1.2024 0.0 0 CFG=2
M  V30 7 C 18.291 0.9945 0.0 0 CFG=1
M  V30 8 C 19.7692 0.3364 0.0 0
M  V30 9 O 17.5479 1.6636 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0 CFG=2
M  V30 11 O 19.1 -0.4067 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 10 11 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhmididddddddeHhmUUUTuUUUUUDTIbRKQ@@ !BpKgaOuKPO}D@corHeMmMtDBYtEHDUAe@XJTDUFBeIe|DUFBeAEQ`iPQTXJTDUFBeAEQ`iPQTXJTDUFBeAEQ`iPQT

>  <Molecule Name>
BTM01237

>  <Molecule Name 2>
BTM01237

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-18-20(25)24-23(27)21(19-32-24)33-34(28,29)30/h20-21,23-25,27H,2-19H2,1H3,(H,28,29,30)/t20-,21+,23-,24-/m1/s1

>  <InChiKey>
WVTYCTQJAXBPCF-CBJLPSGESA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)OS(O)(=O)=O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01237

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.7558 2.6418 0.0 0
M  V30 2 O 18.7339 2.4338 0.0 0
M  V30 3 O 16.7776 2.8497 0.0 0
M  V30 4 O 17.5479 1.6636 0.0 0
M  V30 5 O 17.9637 3.6199 0.0 0
M  V30 6 C 18.291 0.9945 0.0 0 CFG=1
M  V30 7 C 18.1865 0.0 0.0 0 CFG=2
M  V30 8 C 19.2692 1.2024 0.0 0 CFG=1
M  V30 9 O 19.1 -0.4067 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 11 O 19.6759 2.1159 0.0 0
M  V30 12 C 19.7692 0.3364 0.0 0
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhiiTiddddddddIhmUUUTuUUUUUDTQa\RQ@@ !BCvKZH@@qDr]RStBY_S^NOpQTOsFTNqe@XFTDUFAeIe|DUFAeAEQ`YPQTXFTDUFAeAEQ`YPQTXFTDUFAeAEQ`YPQT

>  <Molecule Name>
BTM01238

>  <Molecule Name 2>
BTM01238

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)31-18-20(25)23-24(21(26)19-32-23)33-34(28,29)30/h20-21,23-26H,2-19H2,1H3,(H,28,29,30)/t20-,21+,23-,24-/m1/s1

>  <InChiKey>
UJMALHVMOAESOX-CBJLPSGESA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1OS(O)(=O)=O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01238

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-XWVZOOPGSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 O 25.1147 0.0 0.0 0
M  V30 17 C 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 O 22.5166 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 O 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 O 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 O 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 O 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUTQQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01239

>  <Molecule Name 2>
BTM01239

>  <InChI>
InChI=1S/C30H58O15/c1-2-3-4-5-6-7-8-36-9-10-37-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-30-27(33)25(31)26(32)28(45-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
IDDLCDMIHGILEU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O15

>  <Major_Isotope_Mass>
658.377571

>  <ALogP>
-4.8173

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01239

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZEARKLIPBHQHG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O9/c1-2-3-4-5-6-7-9-26-11-13-28-15-17-30-19-21-32-23-24-33-22-20-31-18-16-29-14-12-27-10-8-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
YZEARKLIPBHQHG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
482.3454

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 0.0 0.0 0
M  V30 2 O 29.0788 -0.866 0.0 0
M  V30 3 O 28.0788 0.866 0.0 0
M  V30 4 O 27.7128 -0.5 0.0 0
M  V30 5 O 29.4448 0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 25.1147 0.0 0.0 0
M  V30 9 C 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 O 22.5166 -0.5 0.0 0
M  V30 12 C 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 19.9185 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 O 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPCH@HDLBNEK@lfic`@cIICdddddddddddddddejjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01240

>  <Molecule Name 2>
BTM01240

>  <InChI>
InChI=1S/C24H50O12S/c1-2-3-4-5-6-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-37(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
HDPGBPHAGOHMEC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O12S

>  <Major_Isotope_Mass>
562.302298

>  <ALogP>
-3.2214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01240

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZEARKLIPBHQHG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O9/c1-2-3-4-5-6-7-9-26-11-13-28-15-17-30-19-21-32-23-24-33-22-20-31-18-16-29-14-12-27-10-8-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
YZEARKLIPBHQHG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
482.3454

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 45.0333 -0.5 0.0 0
M  V30 2 C 44.1672 0.0 0.0 0
M  V30 3 O 44.1672 0.9999 0.0 0
M  V30 4 C 43.3012 -0.5 0.0 0
M  V30 5 O 42.4352 0.0 0.0 0
M  V30 6 C 43.3012 -1.5 0.0 0
M  V30 7 C 41.5692 -0.5 0.0 0
M  V30 8 O 44.1672 -2.0 0.0 0
M  V30 9 C 42.4352 -1.9999 0.0 0
M  V30 10 O 40.7031 0.0 0.0 0
M  V30 11 C 41.5692 -1.4999 0.0 0
M  V30 12 O 42.4352 -3.0 0.0 0
M  V30 13 C 39.8371 -0.5 0.0 0
M  V30 14 O 40.7031 -1.9999 0.0 0
M  V30 15 C 38.9711 0.0 0.0 0
M  V30 16 O 38.1051 -0.5 0.0 0
M  V30 17 C 37.239 0.0 0.0 0
M  V30 18 C 36.373 -0.5 0.0 0
M  V30 19 O 35.507 0.0 0.0 0
M  V30 20 C 34.641 -0.5 0.0 0
M  V30 21 C 33.7749 0.0 0.0 0
M  V30 22 O 32.9089 -0.5 0.0 0
M  V30 23 C 32.0429 0.0 0.0 0
M  V30 24 C 31.1769 -0.5 0.0 0
M  V30 25 O 30.3108 0.0 0.0 0
M  V30 26 C 29.4448 -0.5 0.0 0
M  V30 27 C 28.5788 0.0 0.0 0
M  V30 28 O 27.7128 -0.5 0.0 0
M  V30 29 C 26.8467 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 O 25.1147 0.0 0.0 0
M  V30 32 C 24.2487 -0.5 0.0 0
M  V30 33 C 23.3826 0.0 0.0 0
M  V30 34 O 22.5166 -0.5 0.0 0
M  V30 35 C 21.6506 0.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 O 19.9185 0.0 0.0 0
M  V30 38 C 19.0525 -0.5 0.0 0
M  V30 39 C 18.1865 0.0 0.0 0
M  V30 40 O 17.3205 -0.5 0.0 0
M  V30 41 C 16.4544 0.0 0.0 0
M  V30 42 C 15.5884 -0.5 0.0 0
M  V30 43 O 14.7224 0.0 0.0 0
M  V30 44 C 13.8564 -0.5 0.0 0
M  V30 45 C 12.9903 0.0 0.0 0
M  V30 46 O 12.1243 -0.5 0.0 0
M  V30 47 C 11.2583 0.0 0.0 0
M  V30 48 C 10.3923 -0.5 0.0 0
M  V30 49 O 9.5262 0.0 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 7.7942 0.0 0.0 0
M  V30 52 C 6.9282 -0.5 0.0 0
M  V30 53 C 6.0621 0.0 0.0 0
M  V30 54 C 5.1961 -0.5 0.0 0
M  V30 55 C 4.3301 0.0 0.0 0
M  V30 56 C 3.4641 -0.5 0.0 0
M  V30 57 C 2.598 0.0 0.0 0
M  V30 58 C 1.732 -0.5 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecspL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01241

>  <Molecule Name 2>
BTM01241

>  <InChI>
InChI=1S/C41H80O19/c1-2-3-4-5-6-7-8-9-10-11-47-12-13-48-14-15-49-16-17-50-18-19-51-20-21-52-22-23-53-24-25-54-26-27-55-28-29-56-30-31-57-32-33-58-34-35-59-41-38(44)36(42)37(43)39(60-41)40(45)46/h36-39,41-44H,2-35H2,1H3,(H,45,46)

>  <InChiKey>
NNQBFQQRLNMSMP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H80O19

>  <Major_Isotope_Mass>
876.52938

>  <ALogP>
-6.2049

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01241

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWQLDBZHBVQNIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O13/c1-2-3-4-5-6-7-8-9-10-12-37-14-16-39-18-20-41-22-24-43-26-28-45-30-32-47-34-35-48-33-31-46-29-27-44-25-23-42-21-19-40-17-15-38-13-11-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
BWQLDBZHBVQNIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
700.4972

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.5 0.0 0
M  V30 2 O 41.0692 -1.366 0.0 0
M  V30 3 O 42.0692 0.366 0.0 0
M  V30 4 O 40.7031 0.0 0.0 0
M  V30 5 O 42.4352 -1.0 0.0 0
M  V30 6 C 39.8371 -0.5 0.0 0
M  V30 7 C 38.9711 0.0 0.0 0
M  V30 8 O 38.1051 -0.5 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 C 36.373 -0.5 0.0 0
M  V30 11 O 35.507 0.0 0.0 0
M  V30 12 C 34.641 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 32.9089 -0.5 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 C 31.1769 -0.5 0.0 0
M  V30 17 O 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 C 28.5788 0.0 0.0 0
M  V30 20 O 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 C 25.9807 -0.5 0.0 0
M  V30 23 O 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 C 23.3826 0.0 0.0 0
M  V30 26 O 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 C 20.7846 -0.5 0.0 0
M  V30 29 O 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 C 18.1865 0.0 0.0 0
M  V30 32 O 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 C 15.5884 -0.5 0.0 0
M  V30 35 O 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 C 12.9903 0.0 0.0 0
M  V30 38 O 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 O 9.5262 0.0 0.0 0
M  V30 42 C 8.6602 -0.5 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 5.1961 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 C 3.4641 -0.5 0.0 0
M  V30 49 C 2.598 0.0 0.0 0
M  V30 50 C 1.732 -0.5 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb|p@h@HDLBNEK@lficodZQP@cIICdddddddddddddddddddddddmUUUUUUUUUUUUUUUT@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01242

>  <Molecule Name 2>
BTM01242

>  <InChI>
InChI=1S/C35H72O16S/c1-2-3-4-5-6-7-8-9-10-11-39-12-13-40-14-15-41-16-17-42-18-19-43-20-21-44-22-23-45-24-25-46-26-27-47-28-29-48-30-31-49-32-33-50-34-35-51-52(36,37)38/h2-35H2,1H3,(H,36,37,38)

>  <InChiKey>
SXNBLNQPKVFCCW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H72O16S

>  <Major_Isotope_Mass>
780.454107

>  <ALogP>
-4.609

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01242

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWQLDBZHBVQNIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O13/c1-2-3-4-5-6-7-8-9-10-12-37-14-16-39-18-20-41-22-24-43-26-28-45-30-32-47-34-35-48-33-31-46-29-27-44-25-23-42-21-19-40-17-15-38-13-11-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
BWQLDBZHBVQNIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
700.4972

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 5.4999 0.0 0
M  V30 2 C 12.1243 4.4999 0.0 0
M  V30 3 O 11.2583 3.9999 0.0 0
M  V30 4 C 12.9903 3.9999 0.0 0
M  V30 5 O 12.9903 2.9999 0.0 0
M  V30 6 C 13.8564 4.4999 0.0 0
M  V30 7 C 13.8564 2.4999 0.0 0
M  V30 8 O 13.8564 5.4999 0.0 0
M  V30 9 C 14.7224 3.9999 0.0 0
M  V30 10 O 13.8564 1.4999 0.0 0
M  V30 11 C 14.7224 2.9999 0.0 0
M  V30 12 O 15.5884 4.4999 0.0 0
M  V30 13 C 12.9903 0.9999 0.0 0 CFG=1
M  V30 14 O 15.5884 2.4999 0.0 0
M  V30 15 C 12.1243 1.4999 0.0 0 CFG=2
M  V30 16 C 12.9903 0.0 0.0 0 CFG=2
M  V30 17 O 12.1243 2.4999 0.0 0
M  V30 18 C 11.2583 0.9999 0.0 0 CFG=1
M  V30 19 O 12.1243 -0.5 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 O 10.3923 1.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0 CFG=1
M  V30 23 O 14.7224 0.0 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@dbfndfyYm^ynUUUTQQJijjjjjjjjjjjjhLcb|TTj`@ !BbCuH?K{_U{uHOWz?RGr~Ou^}RCvHO]\Bom}~@E^}bOrw?M\Bom?~`E^}bCwW@e]}upIW_]\BUwwW@e]}upIW_]\BUwwW@`

>  <Molecule Name>
BTM01243

>  <Molecule Name 2>
BTM01243

>  <InChI>
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-12-33-23-19(30)17(28)20(14(13-25)34-23)35-24-18(29)15(26)16(27)21(36-24)22(31)32/h14-21,23-30H,2-13H2,1H3,(H,31,32)/t14-,15?,16?,17-,18?,19-,20-,21?,23-,24?/m1/s1

>  <InChiKey>
REIHZZMGWRHHLJ-XLMUPQBJSA-N

>  <SMILES>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O12

>  <Major_Isotope_Mass>
524.283277

>  <ALogP>
-6.669

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01243

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1

>  <Precursor_InChIKey>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_Major_Isotope_Mass>
348.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 15.5884 1.4999 0.0 0
M  V30 4 C 14.7224 2.9999 0.0 0
M  V30 5 O 13.8564 2.4999 0.0 0
M  V30 6 C 14.7224 3.9999 0.0 0
M  V30 7 C 12.9903 2.9999 0.0 0
M  V30 8 O 15.5884 4.4999 0.0 0
M  V30 9 C 13.8564 4.4999 0.0 0
M  V30 10 O 12.1243 2.4999 0.0 0
M  V30 11 C 12.9903 3.9999 0.0 0
M  V30 12 O 13.8564 5.4999 0.0 0
M  V30 13 C 12.1243 1.4999 0.0 0 CFG=2
M  V30 14 O 12.1243 4.5 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0 CFG=1
M  V30 16 C 12.9903 0.9999 0.0 0 CFG=2
M  V30 17 O 10.3923 1.5 0.0 0
M  V30 18 C 11.2583 0.0 0.0 0 CFG=1
M  V30 19 O 13.8564 1.4999 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0 CFG=2
M  V30 21 O 12.1243 -0.5 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 14.7224 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@dbjadfyYm^yn}]UUTQSHijjjjjjjjjjjjhLSd|TTrP@ !BRCwH?Ky_ewwHOWx?rOp~wy^}rCuHOU\Boe?W__z@_e~W@l`BepJ~@E\}_dBW@dc|UsvW@e\}epIWOY_|UsvW?E\}e?qWOP

>  <Molecule Name>
BTM01244

>  <Molecule Name 2>
BTM01244

>  <InChI>
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-12-33-23-19(30)20(15(26)14(13-25)34-23)35-24-18(29)16(27)17(28)21(36-24)22(31)32/h14-21,23-30H,2-13H2,1H3,(H,31,32)/t14-,15-,16?,17?,18?,19-,20+,21?,23-,24?/m1/s1

>  <InChiKey>
WXNHYQMYZRWAJY-SWDLXFLQSA-N

>  <SMILES>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O12

>  <Major_Isotope_Mass>
524.283277

>  <ALogP>
-6.669

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01244

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1

>  <Precursor_InChIKey>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_Major_Isotope_Mass>
348.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 5.4999 0.0 0
M  V30 2 C 12.1243 4.4999 0.0 0
M  V30 3 O 12.9903 3.9999 0.0 0
M  V30 4 C 11.2583 3.9999 0.0 0
M  V30 5 O 11.2583 3.0 0.0 0
M  V30 6 C 10.3923 4.5 0.0 0
M  V30 7 C 10.3923 2.5 0.0 0
M  V30 8 O 10.3923 5.5 0.0 0
M  V30 9 C 9.5262 4.0 0.0 0
M  V30 10 O 10.3923 1.5 0.0 0
M  V30 11 C 9.5262 3.0 0.0 0
M  V30 12 O 8.6602 4.5 0.0 0
M  V30 13 C 11.2583 1.0 0.0 0 CFG=1
M  V30 14 O 8.6602 2.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0 CFG=1
M  V30 16 C 12.1243 1.4999 0.0 0 CFG=1
M  V30 17 O 12.1243 -0.5 0.0 0
M  V30 18 O 10.3923 -0.5 0.0 0
M  V30 19 O 12.1243 2.4999 0.0 0
M  V30 20 C 12.9903 0.9999 0.0 0 CFG=1
M  V30 21 C 12.9903 0.0 0.0 0 CFG=1
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 13.8564 1.4999 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@hdfidfyYm^yeuwUUTQSHijjjjjjjjjjjjhLcd|fTJ`@ !B?`@w?Ha|BCw~@OA|M?rHo@b}?`C~@Gx?bGrHO[_}?g|H@c_|ok|woXb}M{u~Op`BM{vHoPc|bKtH?Hb}B@JHoP`BbKtH?@

>  <Molecule Name>
BTM01245

>  <Molecule Name 2>
BTM01245

>  <InChI>
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-12-33-24-21(17(28)15(26)14(13-25)34-24)36-23-19(30)16(27)18(29)20(35-23)22(31)32/h14-21,23-30H,2-13H2,1H3,(H,31,32)/t14-,15-,16?,17+,18?,19?,20?,21-,23?,24-/m1/s1

>  <InChiKey>
UMUHQJFWGOUGKU-GHKIEZCISA-N

>  <SMILES>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O12

>  <Major_Isotope_Mass>
524.283277

>  <ALogP>
-6.669

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01245

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1

>  <Precursor_InChIKey>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_Major_Isotope_Mass>
348.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 6.9999 0.0 0
M  V30 2 C 11.2583 6.0 0.0 0
M  V30 3 O 10.3923 5.4999 0.0 0
M  V30 4 C 12.1243 5.4999 0.0 0
M  V30 5 O 12.1243 4.4999 0.0 0
M  V30 6 C 12.9903 5.9999 0.0 0
M  V30 7 C 12.9903 3.9999 0.0 0
M  V30 8 O 12.9903 6.9999 0.0 0
M  V30 9 C 13.8564 5.4999 0.0 0
M  V30 10 O 12.9903 2.9999 0.0 0
M  V30 11 C 13.8564 4.4999 0.0 0
M  V30 12 O 14.7224 5.9999 0.0 0
M  V30 13 C 12.1243 2.5 0.0 0
M  V30 14 O 14.7224 3.9999 0.0 0
M  V30 15 C 12.1243 1.4999 0.0 0 CFG=1
M  V30 16 O 11.2583 1.0 0.0 0
M  V30 17 C 12.9903 0.9999 0.0 0 CFG=1
M  V30 18 C 11.2583 0.0 0.0 0 CFG=1
M  V30 19 O 13.8564 1.4999 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0 CFG=1
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0 CFG=1
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 12.1243 -1.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMKODbfadfyYm_efu}UUTQSJijjjjjjjjjjjjh\`TbfTj`@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wOS]|_c}wOPb}M{wWoGx?_c|wOS\}u{pwO]^|MswWoC\}u{pwO]^|MswWo@

>  <Molecule Name>
BTM01246

>  <Molecule Name 2>
BTM01246

>  <InChI>
InChI=1S/C24H44O12/c1-2-3-4-5-6-7-8-9-10-11-12-33-23-19(29)16(26)15(25)14(35-23)13-34-24-20(30)17(27)18(28)21(36-24)22(31)32/h14-21,23-30H,2-13H2,1H3,(H,31,32)/t14-,15-,16+,17?,18?,19-,20?,21?,23-,24?/m1/s1

>  <InChiKey>
LQIIIKPXRGGDSN-FGDFGZITSA-N

>  <SMILES>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](COC2OC(C(O)=O)C(C(C2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O12

>  <Major_Isotope_Mass>
524.283277

>  <ALogP>
-6.669

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01246

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1

>  <Precursor_InChIKey>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_Major_Isotope_Mass>
348.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 3.9999 0.0 0
M  V30 2 O 13.9903 3.9999 0.0 0
M  V30 3 O 11.9903 4.0 0.0 0
M  V30 4 O 12.9903 2.9999 0.0 0
M  V30 5 O 12.9903 4.9999 0.0 0
M  V30 6 C 12.1243 2.5 0.0 0
M  V30 7 C 12.1243 1.4999 0.0 0 CFG=1
M  V30 8 O 11.2583 1.0 0.0 0
M  V30 9 C 12.9903 0.9999 0.0 0 CFG=1
M  V30 10 C 11.2583 0.0 0.0 0 CFG=1
M  V30 11 O 13.8564 1.4999 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0 CFG=1
M  V30 13 O 10.3923 -0.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0 CFG=1
M  V30 15 O 13.8564 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 O 12.1243 -1.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAJ@HHpSbcNB@HrRPyQJJYKYIIIIZlmUUUUUUUUTYARTuKP@ !BwrfUxGx?BGpwoWx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01247

>  <Molecule Name 2>
BTM01247

>  <InChI>
InChI=1S/C18H36O9S/c1-2-3-4-5-6-7-8-9-10-11-12-25-18-17(21)16(20)15(19)14(27-18)13-26-28(22,23)24/h14-21H,2-13H2,1H3,(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1

>  <InChiKey>
GMQJIRLCVBTXKU-UYTYNIKBSA-N

>  <SMILES>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](COS(O)(=O)=O)[C@H]([C@@H]([C@H]1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H36O9S

>  <Major_Isotope_Mass>
428.208004

>  <ALogP>
-5.0731

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01247

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-17(22)16(21)15(20)14(13-19)24-18/h14-22H,2-13H2,1H3/t14-,15-,16+,17-,18-/m1/s1

>  <Precursor_InChIKey>
PYIDGJJWBIBVIA-UYTYNIKBSA-N

>  <Precursor_Major_Isotope_Mass>
348.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 51.9615 -0.5 0.0 0
M  V30 2 C 51.0954 0.0 0.0 0
M  V30 3 O 51.0954 0.9999 0.0 0
M  V30 4 C 50.2294 -0.4999 0.0 0
M  V30 5 O 49.3634 0.0 0.0 0
M  V30 6 C 50.2294 -1.5 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 51.0954 -2.0 0.0 0
M  V30 9 C 49.3634 -1.9999 0.0 0
M  V30 10 O 47.6313 0.0 0.0 0
M  V30 11 C 48.4974 -1.4999 0.0 0
M  V30 12 O 49.3634 -2.9999 0.0 0
M  V30 13 C 46.7653 -0.5 0.0 0
M  V30 14 O 47.6313 -1.9999 0.0 0
M  V30 15 C 45.8993 0.0 0.0 0
M  V30 16 O 45.0333 -0.5 0.0 0
M  V30 17 C 44.1672 0.0 0.0 0
M  V30 18 C 43.3012 -0.5 0.0 0
M  V30 19 O 42.4352 0.0 0.0 0
M  V30 20 C 41.5692 -0.5 0.0 0
M  V30 21 C 40.7031 0.0 0.0 0
M  V30 22 O 39.8371 -0.5 0.0 0
M  V30 23 C 38.9711 0.0 0.0 0
M  V30 24 C 38.1051 -0.5 0.0 0
M  V30 25 O 37.239 0.0 0.0 0
M  V30 26 C 36.373 -0.5 0.0 0
M  V30 27 C 35.507 0.0 0.0 0
M  V30 28 O 34.641 -0.5 0.0 0
M  V30 29 C 33.7749 0.0 0.0 0
M  V30 30 C 32.9089 -0.5 0.0 0
M  V30 31 O 32.0429 0.0 0.0 0
M  V30 32 C 31.1769 -0.5 0.0 0
M  V30 33 C 30.3108 0.0 0.0 0
M  V30 34 O 29.4448 -0.5 0.0 0
M  V30 35 C 28.5788 0.0 0.0 0
M  V30 36 C 27.7128 -0.5 0.0 0
M  V30 37 O 26.8467 0.0 0.0 0
M  V30 38 C 25.9807 -0.5 0.0 0
M  V30 39 C 25.1147 0.0 0.0 0
M  V30 40 O 24.2487 -0.5 0.0 0
M  V30 41 C 23.3826 0.0 0.0 0
M  V30 42 C 22.5166 -0.5 0.0 0
M  V30 43 O 21.6506 0.0 0.0 0
M  V30 44 C 20.7846 -0.5 0.0 0
M  V30 45 C 19.9185 0.0 0.0 0
M  V30 46 O 19.0525 -0.5 0.0 0
M  V30 47 C 18.1865 0.0 0.0 0
M  V30 48 C 17.3205 -0.5 0.0 0
M  V30 49 O 16.4544 0.0 0.0 0
M  V30 50 C 15.5884 -0.5 0.0 0
M  V30 51 C 14.7224 0.0 0.0 0
M  V30 52 O 13.8564 -0.5 0.0 0
M  V30 53 C 12.9903 0.0 0.0 0
M  V30 54 C 12.1243 -0.5 0.0 0
M  V30 55 O 11.2583 0.0 0.0 0
M  V30 56 C 10.3923 -0.5 0.0 0
M  V30 57 C 9.5262 0.0 0.0 0
M  V30 58 O 8.6602 -0.5 0.0 0
M  V30 59 C 7.7942 0.0 0.0 0
M  V30 60 C 6.9282 -0.5 0.0 0
M  V30 61 C 6.0621 0.0 0.0 0
M  V30 62 C 5.1961 -0.5 0.0 0
M  V30 63 C 4.3301 0.0 0.0 0
M  V30 64 C 3.4641 -0.5 0.0 0
M  V30 65 C 2.598 0.0 0.0 0
M  V30 66 C 1.732 -0.5 0.0 0
M  V30 67 C 0.866 0.0 0.0 0
M  V30 68 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gbID@t@@@B@apdZKGaITF[GdHerUV`vYmNR[efu}UUUUUUUUUUUUUUUUUDJFjjjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01248

>  <Molecule Name 2>
BTM01248

>  <InChI>
InChI=1S/C46H90O22/c1-2-3-4-5-6-7-8-9-10-52-11-12-53-13-14-54-15-16-55-17-18-56-19-20-57-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-35-36-65-37-38-66-39-40-67-46-43(49)41(47)42(48)44(68-46)45(50)51/h41-44,46-49H,2-40H2,1H3,(H,50,51)

>  <InChiKey>
KBSNHHQONJMRIB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H90O22

>  <Major_Isotope_Mass>
994.592375

>  <ALogP>
-6.3096

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01248

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
COPASYWTAMQYNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C40H82O16/c1-2-3-4-5-6-7-8-9-11-42-13-15-44-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45-16-14-43-12-10-41/h41H,2-40H2,1H3

>  <Precursor_InChIKey>
COPASYWTAMQYNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
818.5602

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 48.4974 -0.5 0.0 0
M  V30 2 O 47.9974 -1.366 0.0 0
M  V30 3 O 48.9974 0.366 0.0 0
M  V30 4 O 47.6313 0.0 0.0 0
M  V30 5 O 49.3634 -0.9999 0.0 0
M  V30 6 C 46.7653 -0.5 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 45.0333 -0.5 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 C 43.3012 -0.5 0.0 0
M  V30 11 O 42.4352 0.0 0.0 0
M  V30 12 C 41.5692 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 39.8371 -0.5 0.0 0
M  V30 15 C 38.9711 0.0 0.0 0
M  V30 16 C 38.1051 -0.5 0.0 0
M  V30 17 O 37.239 0.0 0.0 0
M  V30 18 C 36.373 -0.5 0.0 0
M  V30 19 C 35.507 0.0 0.0 0
M  V30 20 O 34.641 -0.5 0.0 0
M  V30 21 C 33.7749 0.0 0.0 0
M  V30 22 C 32.9089 -0.5 0.0 0
M  V30 23 O 32.0429 0.0 0.0 0
M  V30 24 C 31.1769 -0.5 0.0 0
M  V30 25 C 30.3108 0.0 0.0 0
M  V30 26 O 29.4448 -0.5 0.0 0
M  V30 27 C 28.5788 0.0 0.0 0
M  V30 28 C 27.7128 -0.5 0.0 0
M  V30 29 O 26.8467 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 C 25.1147 0.0 0.0 0
M  V30 32 O 24.2487 -0.5 0.0 0
M  V30 33 C 23.3826 0.0 0.0 0
M  V30 34 C 22.5166 -0.5 0.0 0
M  V30 35 O 21.6506 0.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 C 19.9185 0.0 0.0 0
M  V30 38 O 19.0525 -0.5 0.0 0
M  V30 39 C 18.1865 0.0 0.0 0
M  V30 40 C 17.3205 -0.5 0.0 0
M  V30 41 O 16.4544 0.0 0.0 0
M  V30 42 C 15.5884 -0.5 0.0 0
M  V30 43 C 14.7224 0.0 0.0 0
M  V30 44 O 13.8564 -0.5 0.0 0
M  V30 45 C 12.9903 0.0 0.0 0
M  V30 46 C 12.1243 -0.5 0.0 0
M  V30 47 O 11.2583 0.0 0.0 0
M  V30 48 C 10.3923 -0.5 0.0 0
M  V30 49 C 9.5262 0.0 0.0 0
M  V30 50 O 8.6602 -0.5 0.0 0
M  V30 51 C 7.7942 0.0 0.0 0
M  V30 52 C 6.9282 -0.5 0.0 0
M  V30 53 C 6.0621 0.0 0.0 0
M  V30 54 C 5.1961 -0.5 0.0 0
M  V30 55 C 4.3301 0.0 0.0 0
M  V30 56 C 3.4641 -0.5 0.0 0
M  V30 57 C 2.598 0.0 0.0 0
M  V30 58 C 1.732 -0.5 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec}pLh@HDLBNEK@lficodZQ]WXp@cIICdddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01249

>  <Molecule Name 2>
BTM01249

>  <InChI>
InChI=1S/C40H82O19S/c1-2-3-4-5-6-7-8-9-10-44-11-12-45-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-29-30-54-31-32-55-33-34-56-35-36-57-37-38-58-39-40-59-60(41,42)43/h2-40H2,1H3,(H,41,42,43)

>  <InChiKey>
RYLNIPIURZTKAJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H82O19S

>  <Major_Isotope_Mass>
898.517101

>  <ALogP>
-4.7137

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01249

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
COPASYWTAMQYNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C40H82O16/c1-2-3-4-5-6-7-8-9-11-42-13-15-44-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45-16-14-43-12-10-41/h41H,2-40H2,1H3

>  <Precursor_InChIKey>
COPASYWTAMQYNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
818.5602

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAH@@HIrVk^RdwKMkzjISUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01250

>  <Molecule Name 2>
BTM01250

>  <InChI>
InChI=1S/C11H20O9/c1-17-2-3-18-4-5-19-11-8(14)6(12)7(13)9(20-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)

>  <InChiKey>
ZCRXTOSPDXRSHO-UHFFFAOYSA-N

>  <SMILES>
O(CCOC)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O9

>  <Major_Isotope_Mass>
296.110732

>  <ALogP>
-2.2645

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01250

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBASXUCJHJRPEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC)CCO

>  <Precursor_InChI>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

>  <Precursor_InChIKey>
SBASXUCJHJRPEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0786

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctF`HSByPBLddNRRRuUU@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01251

>  <Molecule Name 2>
BTM01251

>  <InChI>
InChI=1S/C5H12O6S/c1-9-2-3-10-4-5-11-12(6,7)8/h2-5H2,1H3,(H,6,7,8)

>  <InChiKey>
UBVJCUOIVMEVCX-UHFFFAOYSA-N

>  <SMILES>
O(CCOC)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O6S

>  <Major_Isotope_Mass>
200.035459

>  <ALogP>
-0.6686

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01251

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBASXUCJHJRPEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC)CCO

>  <Precursor_InChI>
InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3

>  <Precursor_InChIKey>
SBASXUCJHJRPEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0786

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 68 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 51.9615 -0.5 0.0 0
M  V30 2 C 51.0954 0.0 0.0 0
M  V30 3 O 51.0954 0.9999 0.0 0
M  V30 4 C 50.2294 -0.4999 0.0 0
M  V30 5 O 49.3634 0.0 0.0 0
M  V30 6 C 50.2294 -1.5 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 51.0954 -2.0 0.0 0
M  V30 9 C 49.3634 -1.9999 0.0 0
M  V30 10 O 47.6313 0.0 0.0 0
M  V30 11 C 48.4974 -1.4999 0.0 0
M  V30 12 O 49.3634 -2.9999 0.0 0
M  V30 13 C 46.7653 -0.5 0.0 0
M  V30 14 O 47.6313 -1.9999 0.0 0
M  V30 15 C 45.8993 0.0 0.0 0
M  V30 16 O 45.0333 -0.5 0.0 0
M  V30 17 C 44.1672 0.0 0.0 0
M  V30 18 C 43.3012 -0.5 0.0 0
M  V30 19 O 42.4352 0.0 0.0 0
M  V30 20 C 41.5692 -0.5 0.0 0
M  V30 21 C 40.7031 0.0 0.0 0
M  V30 22 O 39.8371 -0.5 0.0 0
M  V30 23 C 38.9711 0.0 0.0 0
M  V30 24 C 38.1051 -0.5 0.0 0
M  V30 25 O 37.239 0.0 0.0 0
M  V30 26 C 36.373 -0.5 0.0 0
M  V30 27 C 35.507 0.0 0.0 0
M  V30 28 O 34.641 -0.5 0.0 0
M  V30 29 C 33.7749 0.0 0.0 0
M  V30 30 C 32.9089 -0.5 0.0 0
M  V30 31 O 32.0429 0.0 0.0 0
M  V30 32 C 31.1769 -0.5 0.0 0
M  V30 33 C 30.3108 0.0 0.0 0
M  V30 34 O 29.4448 -0.5 0.0 0
M  V30 35 C 28.5788 0.0 0.0 0
M  V30 36 C 27.7128 -0.5 0.0 0
M  V30 37 O 26.8467 0.0 0.0 0
M  V30 38 C 25.9807 -0.5 0.0 0
M  V30 39 C 25.1147 0.0 0.0 0
M  V30 40 O 24.2487 -0.5 0.0 0
M  V30 41 C 23.3826 0.0 0.0 0
M  V30 42 C 22.5166 -0.5 0.0 0
M  V30 43 O 21.6506 0.0 0.0 0
M  V30 44 C 20.7846 -0.5 0.0 0
M  V30 45 C 19.9185 0.0 0.0 0
M  V30 46 O 19.0525 -0.5 0.0 0
M  V30 47 C 18.1865 0.0 0.0 0
M  V30 48 C 17.3205 -0.5 0.0 0
M  V30 49 O 16.4544 0.0 0.0 0
M  V30 50 C 15.5884 -0.5 0.0 0
M  V30 51 C 14.7224 0.0 0.0 0
M  V30 52 O 13.8564 -0.5 0.0 0
M  V30 53 C 12.9903 0.0 0.0 0
M  V30 54 C 12.1243 -0.5 0.0 0
M  V30 55 C 11.2583 0.0 0.0 0
M  V30 56 C 10.3923 -0.5 0.0 0
M  V30 57 C 9.5262 0.0 0.0 0
M  V30 58 C 8.6602 -0.5 0.0 0
M  V30 59 C 7.7942 0.0 0.0 0
M  V30 60 C 6.9282 -0.5 0.0 0
M  V30 61 C 6.0621 0.0 0.0 0
M  V30 62 C 5.1961 -0.5 0.0 0
M  V30 63 C 4.3301 0.0 0.0 0
M  V30 64 C 3.4641 -0.5 0.0 0
M  V30 65 C 2.598 0.0 0.0 0
M  V30 66 C 1.732 -0.5 0.0 0
M  V30 67 C 0.866 0.0 0.0 0
M  V30 68 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gbID@T@@@B@apdZKGaITF[GdHerUV`vYInV[WuUUUUUUUUUUUUUUUUTPhZjjjjjjjjjjjjjjjjjjjjjh@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01252

>  <Molecule Name 2>
BTM01252

>  <InChI>
InChI=1S/C48H94O20/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-54-17-18-55-19-20-56-21-22-57-23-24-58-25-26-59-27-28-60-29-30-61-31-32-62-33-34-63-35-36-64-37-38-65-39-40-66-41-42-67-48-45(51)43(49)44(50)46(68-48)47(52)53/h43-46,48-51H,2-42H2,1H3,(H,52,53)

>  <InChiKey>
NBMPXTRIFDAFMX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H94O20

>  <Major_Isotope_Mass>
990.633845

>  <ALogP>
-7.7758

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01252

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHXVFURRUSTHBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-37-54-39-41-56-42-40-55-38-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
AHXVFURRUSTHBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
814.6017

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 48.4974 -0.5 0.0 0
M  V30 2 O 47.9974 -1.366 0.0 0
M  V30 3 O 48.9974 0.366 0.0 0
M  V30 4 O 47.6313 0.0 0.0 0
M  V30 5 O 49.3634 -0.9999 0.0 0
M  V30 6 C 46.7653 -0.5 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 45.0333 -0.5 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 C 43.3012 -0.5 0.0 0
M  V30 11 O 42.4352 0.0 0.0 0
M  V30 12 C 41.5692 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 39.8371 -0.5 0.0 0
M  V30 15 C 38.9711 0.0 0.0 0
M  V30 16 C 38.1051 -0.5 0.0 0
M  V30 17 O 37.239 0.0 0.0 0
M  V30 18 C 36.373 -0.5 0.0 0
M  V30 19 C 35.507 0.0 0.0 0
M  V30 20 O 34.641 -0.5 0.0 0
M  V30 21 C 33.7749 0.0 0.0 0
M  V30 22 C 32.9089 -0.5 0.0 0
M  V30 23 O 32.0429 0.0 0.0 0
M  V30 24 C 31.1769 -0.5 0.0 0
M  V30 25 C 30.3108 0.0 0.0 0
M  V30 26 O 29.4448 -0.5 0.0 0
M  V30 27 C 28.5788 0.0 0.0 0
M  V30 28 C 27.7128 -0.5 0.0 0
M  V30 29 O 26.8467 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 C 25.1147 0.0 0.0 0
M  V30 32 O 24.2487 -0.5 0.0 0
M  V30 33 C 23.3826 0.0 0.0 0
M  V30 34 C 22.5166 -0.5 0.0 0
M  V30 35 O 21.6506 0.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 C 19.9185 0.0 0.0 0
M  V30 38 O 19.0525 -0.5 0.0 0
M  V30 39 C 18.1865 0.0 0.0 0
M  V30 40 C 17.3205 -0.5 0.0 0
M  V30 41 O 16.4544 0.0 0.0 0
M  V30 42 C 15.5884 -0.5 0.0 0
M  V30 43 C 14.7224 0.0 0.0 0
M  V30 44 O 13.8564 -0.5 0.0 0
M  V30 45 C 12.9903 0.0 0.0 0
M  V30 46 C 12.1243 -0.5 0.0 0
M  V30 47 C 11.2583 0.0 0.0 0
M  V30 48 C 10.3923 -0.5 0.0 0
M  V30 49 C 9.5262 0.0 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 7.7942 0.0 0.0 0
M  V30 52 C 6.9282 -0.5 0.0 0
M  V30 53 C 6.0621 0.0 0.0 0
M  V30 54 C 5.1961 -0.5 0.0 0
M  V30 55 C 4.3301 0.0 0.0 0
M  V30 56 C 3.4641 -0.5 0.0 0
M  V30 57 C 2.598 0.0 0.0 0
M  V30 58 C 1.732 -0.5 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec}pHh@HDLBNEK@lficodZQ]P@cIICdddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01253

>  <Molecule Name 2>
BTM01253

>  <InChI>
InChI=1S/C42H86O17S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-26-51-27-28-52-29-30-53-31-32-54-33-34-55-35-36-56-37-38-57-39-40-58-41-42-59-60(43,44)45/h2-42H2,1H3,(H,43,44,45)

>  <InChiKey>
MHNGROIJDFCKRG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H86O17S

>  <Major_Isotope_Mass>
894.558572

>  <ALogP>
-6.1799

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01253

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHXVFURRUSTHBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-44-19-21-46-23-25-48-27-29-50-31-33-52-35-37-54-39-41-56-42-40-55-38-36-53-34-32-51-30-28-49-26-24-47-22-20-45-18-16-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
AHXVFURRUSTHBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
814.6017

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 -2.9999 0.0 0
M  V30 2 O 26.5298 -4.299 0.0 0
M  V30 3 O 28.0298 -1.7009 0.0 0
M  V30 4 O 28.5788 -3.7499 0.0 0
M  V30 5 C 25.9807 -2.2499 0.0 0
M  V30 6 C 24.6817 -3.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 23.3826 -2.25 0.0 0
M  V30 9 O 24.6817 -4.5 0.0 0
M  V30 10 C 24.6817 0.0 0.0 0
M  V30 11 C 23.3826 -5.25 0.0 0
M  V30 12 O 24.6817 1.5 0.0 0
M  V30 13 O 23.3826 -0.75 0.0 0
M  V30 14 O 22.0836 -4.5 0.0 0
M  V30 15 C 23.3826 -6.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -5.25 0.0 0
M  V30 18 O 24.6817 -7.5 0.0 0
M  V30 19 C 22.0836 -7.5 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 -4.5 0.0 0
M  V30 22 C 20.7846 -6.75 0.0 0
M  V30 23 O 22.0836 -9.0 0.0 0
M  V30 24 C 19.4855 0.0 0.0 0
M  V30 25 O 19.4855 -3.0 0.0 0
M  V30 26 O 18.1865 -5.2499 0.0 0
M  V30 27 O 19.4855 -7.5 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8874 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 12.9903 -0.75 0.0 0
M  V30 33 C 11.6913 0.0 0.0 0
M  V30 34 C 10.3923 -0.75 0.0 0
M  V30 35 C 9.0932 0.0 0.0 0
M  V30 36 C 7.7942 -0.75 0.0 0
M  V30 37 C 6.4951 0.0 0.0 0
M  V30 38 C 5.1961 -0.75 0.0 0
M  V30 39 C 3.8971 0.0 0.0 0
M  V30 40 C 2.598 -0.75 0.0 0
M  V30 41 C 1.299 0.0 0.0 0
M  V30 42 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPKH@HDLNAMCKHfaie`@cIIKEEeELeDidhmTddddddeTmTuMUUUSUUUUUT@@@ !Be\~_Elb}_dAH@i_|_dCHoU\}R@I~Wy_|o`CHOU\}ROq~Wxc|e?q~PL`}RCuWOU_|ROqH?I_|UsvW?E\}e?qWOY_|UsvW?E\}e?qWOY_|UsvW?@

>  <Molecule Name>
BTM01254

>  <Molecule Name 2>
BTM01254

>  <InChI>
InChI=1S/C28H50O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39-21(29)19-20(42(36,37)38)27(35)41-28-24(32)22(30)23(31)25(40-28)26(33)34/h20,22-25,28,30-32H,2-19H2,1H3,(H,33,34)(H,36,37,38)

>  <InChiKey>
HEYZZLMYPDYWKS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOC(CC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)S(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O13S

>  <Major_Isotope_Mass>
626.297213

>  <ALogP>
-7.342

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01254

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEIDDYGTHXZQGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOC(CC(C(=O)O)S(O)(=O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28)

>  <Precursor_InChIKey>
HEIDDYGTHXZQGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
450.2651

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 -2.9999 0.0 0
M  V30 2 O 26.5298 -4.299 0.0 0
M  V30 3 O 28.0298 -1.7009 0.0 0
M  V30 4 O 28.5788 -3.7499 0.0 0
M  V30 5 C 25.9807 -2.2499 0.0 0 CFG=2
M  V30 6 C 24.6817 -3.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 23.3826 -2.25 0.0 0
M  V30 9 N 24.6817 -4.5 0.0 0
M  V30 10 C 24.6817 0.0 0.0 0
M  V30 11 C 23.3826 -5.25 0.0 0
M  V30 12 O 24.6817 1.5 0.0 0
M  V30 13 O 23.3826 -0.75 0.0 0
M  V30 14 C 23.3826 -6.75 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 O 22.0836 -7.5 0.0 0
M  V30 17 O 24.6817 -7.5 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 5 1 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXXAH@AHDLNMCO@`@cIIKEEeEeDTdddddddmTuMSUUUUUU@QP@@ !BWrfUDHc|_c~Ho]^}_c~H?M_|bKu~@M^}b@KW@gx@bKwWo]\Bu{wW@m^}u?sWo]_|u{wW@m^}upKWo]\Bu{wW@m^}

>  <Molecule Name>
BTM01255

>  <Molecule Name 2>
BTM01255

>  <InChI>
InChI=1S/C24H45NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-23(28)19-21(34(30,31)32)24(29)25-20-22(26)27/h21H,2-20H2,1H3,(H,25,29)(H,26,27)(H,30,31,32)

>  <InChiKey>
YASPCZSZLSZABS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOC(CC(C(=O)NCC(O)=O)S(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45NO8S

>  <Major_Isotope_Mass>
507.286588

>  <ALogP>
-6.3764

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01255

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEIDDYGTHXZQGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOC(CC(C(=O)O)S(O)(=O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-21(23)19-20(22(24)25)30(26,27)28/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28)

>  <Precursor_InChIKey>
HEIDDYGTHXZQGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
450.2651

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 O 25.1147 0.0 0.0 0
M  V30 17 C 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 O 22.5166 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 O 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 O 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 O 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PK@@@DBNIMKODjamgdfyYm_UUUUUUUUUTQQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01256

>  <Molecule Name 2>
BTM01256

>  <InChI>
InChI=1S/C32H62O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-38-15-16-39-17-18-40-19-20-41-21-22-42-23-24-43-25-26-44-32-29(35)27(33)28(34)30(45-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
FSFGPMCYEJNPMY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O13

>  <Major_Isotope_Mass>
654.419042

>  <ALogP>
-6.2835

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01256

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMOAVXMJUDBIST-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
CMOAVXMJUDBIST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
478.3869

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 0.0 0.0 0
M  V30 2 O 29.0788 -0.866 0.0 0
M  V30 3 O 28.0788 0.866 0.0 0
M  V30 4 O 27.7128 -0.5 0.0 0
M  V30 5 O 29.4448 0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 25.1147 0.0 0.0 0
M  V30 9 C 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 O 22.5166 -0.5 0.0 0
M  V30 12 C 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 19.9185 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPEH@HDLBNEK@lf`@cIICdddddddddddddddejjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01257

>  <Molecule Name 2>
BTM01257

>  <InChI>
InChI=1S/C26H54O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-15-16-31-17-18-32-19-20-33-21-22-34-23-24-35-25-26-36-37(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
VNACBJTXHHWWHJ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O10S

>  <Major_Isotope_Mass>
558.343769

>  <ALogP>
-4.6876

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01257

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMOAVXMJUDBIST-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-28-17-19-30-21-23-32-25-26-33-24-22-31-20-18-29-16-14-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
CMOAVXMJUDBIST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
478.3869

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.4448 -0.4999 0.0 0
M  V30 2 C 28.5788 0.0 0.0 0
M  V30 3 O 28.5788 1.0 0.0 0
M  V30 4 C 27.7128 -0.5 0.0 0
M  V30 5 O 26.8467 0.0 0.0 0
M  V30 6 C 27.7128 -1.4999 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 28.5788 -1.9999 0.0 0
M  V30 9 C 26.8467 -2.0 0.0 0
M  V30 10 O 25.1147 0.0 0.0 0
M  V30 11 C 25.9807 -1.5 0.0 0
M  V30 12 O 26.8467 -3.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 25.1147 -2.0 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 O 22.5166 -0.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 O 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 O 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 O 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 O 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPC@@@DBNIMKODjamdfyYm_UUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01258

>  <Molecule Name 2>
BTM01258

>  <InChI>
InChI=1S/C30H58O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-30-27(33)25(31)26(32)28(42-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
OSLZCLCNSOICKA-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O12

>  <Major_Isotope_Mass>
610.392827

>  <ALogP>
-6.1526

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01258

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KXGOCXPKKMVOSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-26-17-19-28-21-23-30-24-22-29-20-18-27-16-14-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
KXGOCXPKKMVOSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
434.3607

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 -0.75 0.0 0
M  V30 2 O 38.2211 -2.049 0.0 0
M  V30 3 O 39.7211 0.549 0.0 0
M  V30 4 O 37.6721 0.0 0.0 0
M  V30 5 O 40.2701 -1.5 0.0 0
M  V30 6 C 36.373 -0.75 0.0 0
M  V30 7 C 35.074 0.0 0.0 0
M  V30 8 O 33.7749 -0.75 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 C 31.1769 -0.75 0.0 0
M  V30 11 O 29.8778 0.0 0.0 0
M  V30 12 C 28.5788 -0.75 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 25.9807 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 23.3826 -0.75 0.0 0
M  V30 17 O 22.0836 0.0 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 O 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPIH@HDLBNEK@l`@cIICddddddddddddddmUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01259

>  <Molecule Name 2>
BTM01259

>  <InChI>
InChI=1S/C24H50O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-15-16-29-17-18-30-19-20-31-21-22-32-23-24-33-34(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
ZSHALVUPMIAAPD-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O9S

>  <Major_Isotope_Mass>
514.317554

>  <ALogP>
-4.5567

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01259

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KXGOCXPKKMVOSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-26-17-19-28-21-23-30-24-22-29-20-18-27-16-14-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
KXGOCXPKKMVOSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
434.3607

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 52.8275 2.9999 0.0 0
M  V30 2 C 51.9615 2.5 0.0 0
M  V30 3 O 51.0954 3.0 0.0 0
M  V30 4 C 51.9615 1.4999 0.0 0
M  V30 5 O 51.0954 1.0 0.0 0
M  V30 6 C 52.8275 0.9999 0.0 0
M  V30 7 C 51.0954 0.0 0.0 0
M  V30 8 O 53.6935 1.4999 0.0 0
M  V30 9 C 52.8275 0.0 0.0 0
M  V30 10 O 50.2294 -0.5 0.0 0
M  V30 11 C 51.9615 -0.4999 0.0 0
M  V30 12 O 53.6935 -0.5 0.0 0
M  V30 13 C 49.3634 0.0 0.0 0
M  V30 14 O 51.9615 -1.5 0.0 0
M  V30 15 C 48.4974 -0.5 0.0 0
M  V30 16 O 47.6313 0.0 0.0 0
M  V30 17 C 46.7653 -0.5 0.0 0
M  V30 18 C 45.8993 0.0 0.0 0
M  V30 19 O 45.0333 -0.5 0.0 0
M  V30 20 C 44.1672 0.0 0.0 0
M  V30 21 C 43.3012 -0.5 0.0 0
M  V30 22 O 42.4352 0.0 0.0 0
M  V30 23 C 41.5692 -0.5 0.0 0
M  V30 24 C 40.7031 0.0 0.0 0
M  V30 25 O 39.8371 -0.5 0.0 0
M  V30 26 C 38.9711 0.0 0.0 0
M  V30 27 C 38.1051 -0.5 0.0 0
M  V30 28 O 37.239 0.0 0.0 0
M  V30 29 C 36.373 -0.5 0.0 0
M  V30 30 C 35.507 0.0 0.0 0
M  V30 31 O 34.641 -0.5 0.0 0
M  V30 32 C 33.7749 0.0 0.0 0
M  V30 33 C 32.9089 -0.5 0.0 0
M  V30 34 O 32.0429 0.0 0.0 0
M  V30 35 C 31.1769 -0.5 0.0 0
M  V30 36 C 30.3108 0.0 0.0 0
M  V30 37 O 29.4448 -0.5 0.0 0
M  V30 38 C 28.5788 0.0 0.0 0
M  V30 39 C 27.7128 -0.5 0.0 0
M  V30 40 O 26.8467 0.0 0.0 0
M  V30 41 C 25.9807 -0.5 0.0 0
M  V30 42 C 25.1147 0.0 0.0 0
M  V30 43 O 24.2487 -0.5 0.0 0
M  V30 44 C 23.3826 0.0 0.0 0
M  V30 45 C 22.5166 -0.5 0.0 0
M  V30 46 O 21.6506 0.0 0.0 0
M  V30 47 C 20.7846 -0.5 0.0 0
M  V30 48 C 19.9185 0.0 0.0 0
M  V30 49 O 19.0525 -0.5 0.0 0
M  V30 50 C 18.1865 0.0 0.0 0
M  V30 51 C 17.3205 -0.5 0.0 0
M  V30 52 O 16.4544 0.0 0.0 0
M  V30 53 C 15.5884 -0.5 0.0 0
M  V30 54 C 14.7224 0.0 0.0 0
M  V30 55 O 13.8564 -0.5 0.0 0
M  V30 56 C 12.9903 0.0 0.0 0
M  V30 57 C 12.1243 -0.5 0.0 0
M  V30 58 O 11.2583 0.0 0.0 0
M  V30 59 C 10.3923 -0.5 0.0 0
M  V30 60 C 9.5262 0.0 0.0 0
M  V30 61 C 8.6602 -0.5 0.0 0
M  V30 62 C 7.7942 0.0 0.0 0
M  V30 63 C 6.9282 -0.5 0.0 0
M  V30 64 C 6.0621 0.0 0.0 0
M  V30 65 C 5.1961 -0.5 0.0 0
M  V30 66 C 4.3301 0.0 0.0 0
M  V30 67 C 3.4641 -0.5 0.0 0
M  V30 68 C 2.598 0.0 0.0 0
M  V30 69 C 1.732 -0.5 0.0 0
M  V30 70 C 0.866 0.0 0.0 0
M  V30 71 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnOD@t@@@B@apdZKGaITF[GdHerUV`vYmNR[efu}UUUUUUUUUUUUUUUUUUDJFjjjjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01260

>  <Molecule Name 2>
BTM01260

>  <InChI>
InChI=1S/C49H96O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-55-14-15-56-16-17-57-18-19-58-20-21-59-22-23-60-24-25-61-26-27-62-28-29-63-30-31-64-32-33-65-34-35-66-36-37-67-38-39-68-40-41-69-42-43-70-49-46(52)44(50)45(51)47(71-49)48(53)54/h44-47,49-52H,2-43H2,1H3,(H,53,54)

>  <InChiKey>
CIUGECCCVDCOAP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H96O22

>  <Major_Isotope_Mass>
1036.639325

>  <ALogP>
-7.1736

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01260

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXDVBNXMGFASJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O16/c1-2-3-4-5-6-7-8-9-10-11-12-14-45-16-18-47-20-22-49-24-26-51-28-30-53-32-34-55-36-38-57-40-42-59-43-41-58-39-37-56-35-33-54-31-29-52-27-25-50-23-21-48-19-17-46-15-13-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
IXDVBNXMGFASJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
860.6072

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 51.0954 0.0 0.0 0
M  V30 2 O 51.5954 -0.866 0.0 0
M  V30 3 O 50.5954 0.866 0.0 0
M  V30 4 O 50.2294 -0.5 0.0 0
M  V30 5 O 51.9615 0.4999 0.0 0
M  V30 6 C 49.3634 0.0 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 47.6313 0.0 0.0 0
M  V30 9 C 46.7653 -0.5 0.0 0
M  V30 10 C 45.8993 0.0 0.0 0
M  V30 11 O 45.0333 -0.5 0.0 0
M  V30 12 C 44.1672 0.0 0.0 0
M  V30 13 C 43.3012 -0.5 0.0 0
M  V30 14 O 42.4352 0.0 0.0 0
M  V30 15 C 41.5692 -0.5 0.0 0
M  V30 16 C 40.7031 0.0 0.0 0
M  V30 17 O 39.8371 -0.5 0.0 0
M  V30 18 C 38.9711 0.0 0.0 0
M  V30 19 C 38.1051 -0.5 0.0 0
M  V30 20 O 37.239 0.0 0.0 0
M  V30 21 C 36.373 -0.5 0.0 0
M  V30 22 C 35.507 0.0 0.0 0
M  V30 23 O 34.641 -0.5 0.0 0
M  V30 24 C 33.7749 0.0 0.0 0
M  V30 25 C 32.9089 -0.5 0.0 0
M  V30 26 O 32.0429 0.0 0.0 0
M  V30 27 C 31.1769 -0.5 0.0 0
M  V30 28 C 30.3108 0.0 0.0 0
M  V30 29 O 29.4448 -0.5 0.0 0
M  V30 30 C 28.5788 0.0 0.0 0
M  V30 31 C 27.7128 -0.5 0.0 0
M  V30 32 O 26.8467 0.0 0.0 0
M  V30 33 C 25.9807 -0.5 0.0 0
M  V30 34 C 25.1147 0.0 0.0 0
M  V30 35 O 24.2487 -0.5 0.0 0
M  V30 36 C 23.3826 0.0 0.0 0
M  V30 37 C 22.5166 -0.5 0.0 0
M  V30 38 O 21.6506 0.0 0.0 0
M  V30 39 C 20.7846 -0.5 0.0 0
M  V30 40 C 19.9185 0.0 0.0 0
M  V30 41 O 19.0525 -0.5 0.0 0
M  V30 42 C 18.1865 0.0 0.0 0
M  V30 43 C 17.3205 -0.5 0.0 0
M  V30 44 O 16.4544 0.0 0.0 0
M  V30 45 C 15.5884 -0.5 0.0 0
M  V30 46 C 14.7224 0.0 0.0 0
M  V30 47 O 13.8564 -0.5 0.0 0
M  V30 48 C 12.9903 0.0 0.0 0
M  V30 49 C 12.1243 -0.5 0.0 0
M  V30 50 O 11.2583 0.0 0.0 0
M  V30 51 C 10.3923 -0.5 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 C 8.6602 -0.5 0.0 0
M  V30 54 C 7.7942 0.0 0.0 0
M  V30 55 C 6.9282 -0.5 0.0 0
M  V30 56 C 6.0621 0.0 0.0 0
M  V30 57 C 5.1961 -0.5 0.0 0
M  V30 58 C 4.3301 0.0 0.0 0
M  V30 59 C 3.4641 -0.5 0.0 0
M  V30 60 C 2.598 0.0 0.0 0
M  V30 61 C 1.732 -0.5 0.0 0
M  V30 62 C 0.866 0.0 0.0 0
M  V30 63 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eowpLh@HDLBNEK@lficodZQ]WXp@cIICddddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01261

>  <Molecule Name 2>
BTM01261

>  <InChI>
InChI=1S/C43H88O19S/c1-2-3-4-5-6-7-8-9-10-11-12-13-47-14-15-48-16-17-49-18-19-50-20-21-51-22-23-52-24-25-53-26-27-54-28-29-55-30-31-56-32-33-57-34-35-58-36-37-59-38-39-60-40-41-61-42-43-62-63(44,45)46/h2-43H2,1H3,(H,44,45,46)

>  <InChiKey>
OQLGSEIPVMZDFA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H88O19S

>  <Major_Isotope_Mass>
940.564052

>  <ALogP>
-5.5777

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01261

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXDVBNXMGFASJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O16/c1-2-3-4-5-6-7-8-9-10-11-12-14-45-16-18-47-20-22-49-24-26-51-28-30-53-32-34-55-36-38-57-40-42-59-43-41-58-39-37-56-35-33-54-31-29-52-27-25-50-23-21-48-19-17-46-15-13-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
IXDVBNXMGFASJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
860.6072

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 45.8993 3.0 0.0 0
M  V30 2 C 45.0333 2.5 0.0 0
M  V30 3 O 44.1672 3.0 0.0 0
M  V30 4 C 45.0333 1.5 0.0 0
M  V30 5 O 44.1672 1.0 0.0 0
M  V30 6 C 45.8993 1.0 0.0 0
M  V30 7 C 44.1672 0.0 0.0 0
M  V30 8 O 46.7653 1.5 0.0 0
M  V30 9 C 45.8993 0.0 0.0 0
M  V30 10 O 43.3012 -0.5 0.0 0
M  V30 11 C 45.0333 -0.4999 0.0 0
M  V30 12 O 46.7653 -0.4999 0.0 0
M  V30 13 C 42.4352 0.0 0.0 0
M  V30 14 O 45.0333 -1.4999 0.0 0
M  V30 15 C 41.5692 -0.5 0.0 0
M  V30 16 O 40.7031 0.0 0.0 0
M  V30 17 C 39.8371 -0.5 0.0 0
M  V30 18 C 38.9711 0.0 0.0 0
M  V30 19 O 38.1051 -0.5 0.0 0
M  V30 20 C 37.239 0.0 0.0 0
M  V30 21 C 36.373 -0.5 0.0 0
M  V30 22 O 35.507 0.0 0.0 0
M  V30 23 C 34.641 -0.5 0.0 0
M  V30 24 C 33.7749 0.0 0.0 0
M  V30 25 O 32.9089 -0.5 0.0 0
M  V30 26 C 32.0429 0.0 0.0 0
M  V30 27 C 31.1769 -0.5 0.0 0
M  V30 28 O 30.3108 0.0 0.0 0
M  V30 29 C 29.4448 -0.5 0.0 0
M  V30 30 C 28.5788 0.0 0.0 0
M  V30 31 O 27.7128 -0.5 0.0 0
M  V30 32 C 26.8467 0.0 0.0 0
M  V30 33 C 25.9807 -0.5 0.0 0
M  V30 34 O 25.1147 0.0 0.0 0
M  V30 35 C 24.2487 -0.5 0.0 0
M  V30 36 C 23.3826 0.0 0.0 0
M  V30 37 O 22.5166 -0.5 0.0 0
M  V30 38 C 21.6506 0.0 0.0 0
M  V30 39 C 20.7846 -0.5 0.0 0
M  V30 40 O 19.9185 0.0 0.0 0
M  V30 41 C 19.0525 -0.5 0.0 0
M  V30 42 C 18.1865 0.0 0.0 0
M  V30 43 O 17.3205 -0.5 0.0 0
M  V30 44 C 16.4544 0.0 0.0 0
M  V30 45 C 15.5884 -0.5 0.0 0
M  V30 46 O 14.7224 0.0 0.0 0
M  V30 47 C 13.8564 -0.5 0.0 0
M  V30 48 C 12.9903 0.0 0.0 0
M  V30 49 O 12.1243 -0.5 0.0 0
M  V30 50 C 11.2583 0.0 0.0 0
M  V30 51 C 10.3923 -0.5 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 C 8.6602 -0.5 0.0 0
M  V30 54 C 7.7942 0.0 0.0 0
M  V30 55 C 6.9282 -0.5 0.0 0
M  V30 56 C 6.0621 0.0 0.0 0
M  V30 57 C 5.1961 -0.5 0.0 0
M  V30 58 C 4.3301 0.0 0.0 0
M  V30 59 C 3.4641 -0.5 0.0 0
M  V30 60 C 2.598 0.0 0.0 0
M  V30 61 C 1.732 -0.5 0.0 0
M  V30 62 C 0.866 0.0 0.0 0
M  V30 63 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eopL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01262

>  <Molecule Name 2>
BTM01262

>  <InChI>
InChI=1S/C44H86O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-50-15-16-51-17-18-52-19-20-53-21-22-54-23-24-55-25-26-56-27-28-57-29-30-58-31-32-59-33-34-60-35-36-61-37-38-62-44-41(47)39(45)40(46)42(63-44)43(48)49/h39-42,44-47H,2-38H2,1H3,(H,48,49)

>  <InChiKey>
FOPASSRGVWSHGZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H86O19

>  <Major_Isotope_Mass>
918.576331

>  <ALogP>
-7.0689

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01262

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CAYQUDJGOSZBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41-16-14-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
CAYQUDJGOSZBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
742.5442

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 44.1672 0.0 0.0 0
M  V30 2 O 44.6672 -0.866 0.0 0
M  V30 3 O 43.6672 0.866 0.0 0
M  V30 4 O 43.3012 -0.5 0.0 0
M  V30 5 O 45.0333 0.5 0.0 0
M  V30 6 C 42.4352 0.0 0.0 0
M  V30 7 C 41.5692 -0.5 0.0 0
M  V30 8 O 40.7031 0.0 0.0 0
M  V30 9 C 39.8371 -0.5 0.0 0
M  V30 10 C 38.9711 0.0 0.0 0
M  V30 11 O 38.1051 -0.5 0.0 0
M  V30 12 C 37.239 0.0 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 35.507 0.0 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 C 33.7749 0.0 0.0 0
M  V30 17 O 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 C 31.1769 -0.5 0.0 0
M  V30 20 O 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 C 28.5788 0.0 0.0 0
M  V30 23 O 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 C 25.9807 -0.5 0.0 0
M  V30 26 O 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 C 23.3826 0.0 0.0 0
M  V30 29 O 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 C 20.7846 -0.5 0.0 0
M  V30 32 O 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 C 18.1865 0.0 0.0 0
M  V30 35 O 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 C 15.5884 -0.5 0.0 0
M  V30 38 O 14.7224 0.0 0.0 0
M  V30 39 C 13.8564 -0.5 0.0 0
M  V30 40 C 12.9903 0.0 0.0 0
M  V30 41 O 12.1243 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -0.5 0.0 0
M  V30 44 C 9.5262 0.0 0.0 0
M  V30 45 C 8.6602 -0.5 0.0 0
M  V30 46 C 7.7942 0.0 0.0 0
M  V30 47 C 6.9282 -0.5 0.0 0
M  V30 48 C 6.0621 0.0 0.0 0
M  V30 49 C 5.1961 -0.5 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 2.598 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 C 0.866 0.0 0.0 0
M  V30 55 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
envp@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddddddddejjjjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01263

>  <Molecule Name 2>
BTM01263

>  <InChI>
InChI=1S/C38H78O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-29-30-50-31-32-51-33-34-52-35-36-53-37-38-54-55(39,40)41/h2-38H2,1H3,(H,39,40,41)

>  <InChiKey>
ZZQNMWHHQKJFRT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H78O16S

>  <Major_Isotope_Mass>
822.501057

>  <ALogP>
-5.473

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01263

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CAYQUDJGOSZBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-37-38-51-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41-16-14-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
CAYQUDJGOSZBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
742.5442

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 71 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 52.8275 2.9999 0.0 0
M  V30 2 C 51.9615 2.5 0.0 0
M  V30 3 O 51.0954 3.0 0.0 0
M  V30 4 C 51.9615 1.4999 0.0 0
M  V30 5 O 51.0954 1.0 0.0 0
M  V30 6 C 52.8275 0.9999 0.0 0
M  V30 7 C 51.0954 0.0 0.0 0
M  V30 8 O 53.6935 1.4999 0.0 0
M  V30 9 C 52.8275 0.0 0.0 0
M  V30 10 O 50.2294 -0.5 0.0 0
M  V30 11 C 51.9615 -0.4999 0.0 0
M  V30 12 O 53.6935 -0.5 0.0 0
M  V30 13 C 49.3634 0.0 0.0 0
M  V30 14 O 51.9615 -1.5 0.0 0
M  V30 15 C 48.4974 -0.5 0.0 0
M  V30 16 O 47.6313 0.0 0.0 0
M  V30 17 C 46.7653 -0.5 0.0 0
M  V30 18 C 45.8993 0.0 0.0 0
M  V30 19 O 45.0333 -0.5 0.0 0
M  V30 20 C 44.1672 0.0 0.0 0
M  V30 21 C 43.3012 -0.5 0.0 0
M  V30 22 O 42.4352 0.0 0.0 0
M  V30 23 C 41.5692 -0.5 0.0 0
M  V30 24 C 40.7031 0.0 0.0 0
M  V30 25 O 39.8371 -0.5 0.0 0
M  V30 26 C 38.9711 0.0 0.0 0
M  V30 27 C 38.1051 -0.5 0.0 0
M  V30 28 O 37.239 0.0 0.0 0
M  V30 29 C 36.373 -0.5 0.0 0
M  V30 30 C 35.507 0.0 0.0 0
M  V30 31 O 34.641 -0.5 0.0 0
M  V30 32 C 33.7749 0.0 0.0 0
M  V30 33 C 32.9089 -0.5 0.0 0
M  V30 34 O 32.0429 0.0 0.0 0
M  V30 35 C 31.1769 -0.5 0.0 0
M  V30 36 C 30.3108 0.0 0.0 0
M  V30 37 O 29.4448 -0.5 0.0 0
M  V30 38 C 28.5788 0.0 0.0 0
M  V30 39 C 27.7128 -0.5 0.0 0
M  V30 40 O 26.8467 0.0 0.0 0
M  V30 41 C 25.9807 -0.5 0.0 0
M  V30 42 C 25.1147 0.0 0.0 0
M  V30 43 O 24.2487 -0.5 0.0 0
M  V30 44 C 23.3826 0.0 0.0 0
M  V30 45 C 22.5166 -0.5 0.0 0
M  V30 46 O 21.6506 0.0 0.0 0
M  V30 47 C 20.7846 -0.5 0.0 0
M  V30 48 C 19.9185 0.0 0.0 0
M  V30 49 O 19.0525 -0.5 0.0 0
M  V30 50 C 18.1865 0.0 0.0 0
M  V30 51 C 17.3205 -0.5 0.0 0
M  V30 52 O 16.4544 0.0 0.0 0
M  V30 53 C 15.5884 -0.5 0.0 0
M  V30 54 C 14.7224 0.0 0.0 0
M  V30 55 O 13.8564 -0.5 0.0 0
M  V30 56 C 12.9903 0.0 0.0 0
M  V30 57 C 12.1243 -0.5 0.0 0
M  V30 58 O 11.2583 0.0 0.0 0
M  V30 59 C 10.3923 -0.5 0.0 0
M  V30 60 C 9.5262 0.0 0.0 0
M  V30 61 O 8.6602 -0.5 0.0 0
M  V30 62 C 7.7942 0.0 0.0 0
M  V30 63 C 6.9282 -0.5 0.0 0
M  V30 64 C 6.0621 0.0 0.0 0
M  V30 65 C 5.1961 -0.5 0.0 0
M  V30 66 C 4.3301 0.0 0.0 0
M  V30 67 C 3.4641 -0.5 0.0 0
M  V30 68 C 2.598 0.0 0.0 0
M  V30 69 C 1.732 -0.5 0.0 0
M  V30 70 C 0.866 0.0 0.0 0
M  V30 71 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnODAt@@@B@apdZKGaITF[GdHerUV`vYmNOIMrsZ~jjjjjjjjjjjjjjjjjjbECUUUUUUUUUUUUUUUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01264

>  <Molecule Name 2>
BTM01264

>  <InChI>
InChI=1S/C48H94O23/c1-2-3-4-5-6-7-8-9-10-54-11-12-55-13-14-56-15-16-57-17-18-58-19-20-59-21-22-60-23-24-61-25-26-62-27-28-63-29-30-64-31-32-65-33-34-66-35-36-67-37-38-68-39-40-69-41-42-70-48-45(51)43(49)44(50)46(71-48)47(52)53/h43-46,48-51H,2-42H2,1H3,(H,52,53)

>  <InChiKey>
XTLMYRTVADVIJB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H94O23

>  <Major_Isotope_Mass>
1038.618589

>  <ALogP>
-6.4405

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01264

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GFLNLZXHJBTTAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O17/c1-2-3-4-5-6-7-8-9-11-44-13-15-46-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-41-42-59-40-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47-16-14-45-12-10-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
GFLNLZXHJBTTAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
862.5865

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 51.0954 0.0 0.0 0
M  V30 2 O 51.5954 -0.866 0.0 0
M  V30 3 O 50.5954 0.866 0.0 0
M  V30 4 O 50.2294 -0.5 0.0 0
M  V30 5 O 51.9615 0.4999 0.0 0
M  V30 6 C 49.3634 0.0 0.0 0
M  V30 7 C 48.4974 -0.5 0.0 0
M  V30 8 O 47.6313 0.0 0.0 0
M  V30 9 C 46.7653 -0.5 0.0 0
M  V30 10 C 45.8993 0.0 0.0 0
M  V30 11 O 45.0333 -0.5 0.0 0
M  V30 12 C 44.1672 0.0 0.0 0
M  V30 13 C 43.3012 -0.5 0.0 0
M  V30 14 O 42.4352 0.0 0.0 0
M  V30 15 C 41.5692 -0.5 0.0 0
M  V30 16 C 40.7031 0.0 0.0 0
M  V30 17 O 39.8371 -0.5 0.0 0
M  V30 18 C 38.9711 0.0 0.0 0
M  V30 19 C 38.1051 -0.5 0.0 0
M  V30 20 O 37.239 0.0 0.0 0
M  V30 21 C 36.373 -0.5 0.0 0
M  V30 22 C 35.507 0.0 0.0 0
M  V30 23 O 34.641 -0.5 0.0 0
M  V30 24 C 33.7749 0.0 0.0 0
M  V30 25 C 32.9089 -0.5 0.0 0
M  V30 26 O 32.0429 0.0 0.0 0
M  V30 27 C 31.1769 -0.5 0.0 0
M  V30 28 C 30.3108 0.0 0.0 0
M  V30 29 O 29.4448 -0.5 0.0 0
M  V30 30 C 28.5788 0.0 0.0 0
M  V30 31 C 27.7128 -0.5 0.0 0
M  V30 32 O 26.8467 0.0 0.0 0
M  V30 33 C 25.9807 -0.5 0.0 0
M  V30 34 C 25.1147 0.0 0.0 0
M  V30 35 O 24.2487 -0.5 0.0 0
M  V30 36 C 23.3826 0.0 0.0 0
M  V30 37 C 22.5166 -0.5 0.0 0
M  V30 38 O 21.6506 0.0 0.0 0
M  V30 39 C 20.7846 -0.5 0.0 0
M  V30 40 C 19.9185 0.0 0.0 0
M  V30 41 O 19.0525 -0.5 0.0 0
M  V30 42 C 18.1865 0.0 0.0 0
M  V30 43 C 17.3205 -0.5 0.0 0
M  V30 44 O 16.4544 0.0 0.0 0
M  V30 45 C 15.5884 -0.5 0.0 0
M  V30 46 C 14.7224 0.0 0.0 0
M  V30 47 O 13.8564 -0.5 0.0 0
M  V30 48 C 12.9903 0.0 0.0 0
M  V30 49 C 12.1243 -0.5 0.0 0
M  V30 50 O 11.2583 0.0 0.0 0
M  V30 51 C 10.3923 -0.5 0.0 0
M  V30 52 C 9.5262 0.0 0.0 0
M  V30 53 O 8.6602 -0.5 0.0 0
M  V30 54 C 7.7942 0.0 0.0 0
M  V30 55 C 6.9282 -0.5 0.0 0
M  V30 56 C 6.0621 0.0 0.0 0
M  V30 57 C 5.1961 -0.5 0.0 0
M  V30 58 C 4.3301 0.0 0.0 0
M  V30 59 C 3.4641 -0.5 0.0 0
M  V30 60 C 2.598 0.0 0.0 0
M  V30 61 C 1.732 -0.5 0.0 0
M  V30 62 C 0.866 0.0 0.0 0
M  V30 63 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eowpBh@HDLBNEK@lficodZQ]WXrp@cIICddddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01265

>  <Molecule Name 2>
BTM01265

>  <InChI>
InChI=1S/C42H86O20S/c1-2-3-4-5-6-7-8-9-10-46-11-12-47-13-14-48-15-16-49-17-18-50-19-20-51-21-22-52-23-24-53-25-26-54-27-28-55-29-30-56-31-32-57-33-34-58-35-36-59-37-38-60-39-40-61-41-42-62-63(43,44)45/h2-42H2,1H3,(H,43,44,45)

>  <InChiKey>
UAFFWKZSDVQABE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H86O20S

>  <Major_Isotope_Mass>
942.543316

>  <ALogP>
-4.8446

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01265

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GFLNLZXHJBTTAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O17/c1-2-3-4-5-6-7-8-9-11-44-13-15-46-17-19-48-21-23-50-25-27-52-29-31-54-33-35-56-37-39-58-41-42-59-40-38-57-36-34-55-32-30-53-28-26-51-24-22-49-20-18-47-16-14-45-12-10-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
GFLNLZXHJBTTAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
862.5865

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.0 0.0 0
M  V30 2 C 8.6602 -1.5 0.0 0
M  V30 3 O 9.5262 -2.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0 CFG=1
M  V30 5 N 7.7942 0.0 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 11.2583 0.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=2
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 6.0621 0.9999 0.0 0
M  V30 21 O 5.1961 2.4999 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}qH@BZBADe^rUo\bfbRTQTTVTQcUUMUMSSHqCH@ !BuwwW?Gx?bGwW_X`BupJH_Wx@uwvH@ha}b@I~Owx@bGvH_X`Bb@I~Oxa}_c~H@`

>  <Molecule Name>
BTM01266

>  <Molecule Name 2>
BTM01266

>  <InChI>
InChI=1S/C12H19N3O9/c16-8(17)3-6(11(22)15-5-10(20)21)13-1-2-14-7(12(23)24)4-9(18)19/h6-7,13-14H,1-5H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t6-,7-/m0/s1

>  <InChiKey>
PTOBSXBHPZBLHK-BQBZGAKWSA-N

>  <SMILES>
C(=O)([C@@H](NCCN[C@H](C(O)=O)CC(O)=O)CC(O)=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O9

>  <Major_Isotope_Mass>
349.112129

>  <ALogP>
-2.858

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01266

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKZRWSNIWNFCIQ-WDSKDSINSA-N

>  <Precursor_SMILE>
OC(=O)[C@@H](NCCN[C@H](C(O)=O)CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1

>  <Precursor_InChIKey>
VKZRWSNIWNFCIQ-WDSKDSINSA-N

>  <Precursor_Major_Isotope_Mass>
292.0906

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 1.4999 0.0 0
M  V30 2 C 9.5262 1.0 0.0 0
M  V30 3 O 8.6602 1.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0 CFG=1
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 O 11.2583 1.0 0.0 0
M  V30 12 N 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 4.3301 -1.9999 0.0 0
M  V30 17 O 6.0621 -2.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 O 3.4641 -1.5 0.0 0
M  V30 20 N 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}qH@BZrADe^Beo\bfbRTQTTQfRcUUMUMMSHqCH@ !BbOrH_Wx@upJH@m]}bGwW?Gx?bOsW_]_|_`CW_Xc|u?sW@gx@uwwW@m]}_c?W?@

>  <Molecule Name>
BTM01267

>  <Molecule Name 2>
BTM01267

>  <InChI>
InChI=1S/C12H19N3O9/c16-8(15-5-10(19)20)3-6(11(21)22)13-1-2-14-7(12(23)24)4-9(17)18/h6-7,13-14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t6-,7-/m0/s1

>  <InChiKey>
MDSLUSIIYFSHAY-BQBZGAKWSA-N

>  <SMILES>
OC(=O)[C@@H](NCCN[C@H](C(O)=O)CC(O)=O)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O9

>  <Major_Isotope_Mass>
349.112129

>  <ALogP>
-2.858

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01267

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKZRWSNIWNFCIQ-WDSKDSINSA-N

>  <Precursor_SMILE>
OC(=O)[C@@H](NCCN[C@H](C(O)=O)CC(O)=O)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1

>  <Precursor_InChIKey>
VKZRWSNIWNFCIQ-WDSKDSINSA-N

>  <Precursor_Major_Isotope_Mass>
292.0906

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 45.0333 -0.5 0.0 0
M  V30 2 C 44.1672 0.0 0.0 0
M  V30 3 O 44.1672 0.9999 0.0 0
M  V30 4 C 43.3012 -0.5 0.0 0
M  V30 5 O 42.4352 0.0 0.0 0
M  V30 6 C 43.3012 -1.5 0.0 0
M  V30 7 C 41.5692 -0.5 0.0 0
M  V30 8 O 44.1672 -2.0 0.0 0
M  V30 9 C 42.4352 -1.9999 0.0 0
M  V30 10 O 40.7031 0.0 0.0 0
M  V30 11 C 41.5692 -1.4999 0.0 0
M  V30 12 O 42.4352 -3.0 0.0 0
M  V30 13 C 39.8371 -0.5 0.0 0
M  V30 14 O 40.7031 -1.9999 0.0 0
M  V30 15 C 38.9711 0.0 0.0 0
M  V30 16 O 38.1051 -0.5 0.0 0
M  V30 17 C 37.239 0.0 0.0 0
M  V30 18 C 36.373 -0.5 0.0 0
M  V30 19 O 35.507 0.0 0.0 0
M  V30 20 C 34.641 -0.5 0.0 0
M  V30 21 C 33.7749 0.0 0.0 0
M  V30 22 O 32.9089 -0.5 0.0 0
M  V30 23 C 32.0429 0.0 0.0 0
M  V30 24 C 31.1769 -0.5 0.0 0
M  V30 25 O 30.3108 0.0 0.0 0
M  V30 26 C 29.4448 -0.5 0.0 0
M  V30 27 C 28.5788 0.0 0.0 0
M  V30 28 O 27.7128 -0.5 0.0 0
M  V30 29 C 26.8467 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 O 25.1147 0.0 0.0 0
M  V30 32 C 24.2487 -0.5 0.0 0
M  V30 33 C 23.3826 0.0 0.0 0
M  V30 34 O 22.5166 -0.5 0.0 0
M  V30 35 C 21.6506 0.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 O 19.9185 0.0 0.0 0
M  V30 38 C 19.0525 -0.5 0.0 0
M  V30 39 C 18.1865 0.0 0.0 0
M  V30 40 O 17.3205 -0.5 0.0 0
M  V30 41 C 16.4544 0.0 0.0 0
M  V30 42 C 15.5884 -0.5 0.0 0
M  V30 43 O 14.7224 0.0 0.0 0
M  V30 44 C 13.8564 -0.5 0.0 0
M  V30 45 C 12.9903 0.0 0.0 0
M  V30 46 O 12.1243 -0.5 0.0 0
M  V30 47 C 11.2583 0.0 0.0 0
M  V30 48 C 10.3923 -0.5 0.0 0
M  V30 49 C 9.5262 0.0 0.0 0
M  V30 50 C 8.6602 -0.5 0.0 0
M  V30 51 C 7.7942 0.0 0.0 0
M  V30 52 C 6.9282 -0.5 0.0 0
M  V30 53 C 6.0621 0.0 0.0 0
M  V30 54 C 5.1961 -0.5 0.0 0
M  V30 55 C 4.3301 0.0 0.0 0
M  V30 56 C 3.4641 -0.5 0.0 0
M  V30 57 C 2.598 0.0 0.0 0
M  V30 58 C 1.732 -0.5 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecspD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01268

>  <Molecule Name 2>
BTM01268

>  <InChI>
InChI=1S/C42H82O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-48-15-16-49-17-18-50-19-20-51-21-22-52-23-24-53-25-26-54-27-28-55-29-30-56-31-32-57-33-34-58-35-36-59-42-39(45)37(43)38(44)40(60-42)41(46)47/h37-40,42-45H,2-36H2,1H3,(H,46,47)

>  <InChiKey>
QXIAXJVYWWVACA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H82O18

>  <Major_Isotope_Mass>
874.550116

>  <ALogP>
-6.938

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01268

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALAUUPGERGAICT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-38-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39-16-14-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
ALAUUPGERGAICT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
698.518

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.5 0.0 0
M  V30 2 O 41.0692 -1.366 0.0 0
M  V30 3 O 42.0692 0.366 0.0 0
M  V30 4 O 40.7031 0.0 0.0 0
M  V30 5 O 42.4352 -1.0 0.0 0
M  V30 6 C 39.8371 -0.5 0.0 0
M  V30 7 C 38.9711 0.0 0.0 0
M  V30 8 O 38.1051 -0.5 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 C 36.373 -0.5 0.0 0
M  V30 11 O 35.507 0.0 0.0 0
M  V30 12 C 34.641 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 32.9089 -0.5 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 C 31.1769 -0.5 0.0 0
M  V30 17 O 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 C 28.5788 0.0 0.0 0
M  V30 20 O 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 C 25.9807 -0.5 0.0 0
M  V30 23 O 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 C 23.3826 0.0 0.0 0
M  V30 26 O 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 C 20.7846 -0.5 0.0 0
M  V30 29 O 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 C 18.1865 0.0 0.0 0
M  V30 32 O 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 C 15.5884 -0.5 0.0 0
M  V30 35 O 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 C 12.9903 0.0 0.0 0
M  V30 38 O 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 9.5262 0.0 0.0 0
M  V30 42 C 8.6602 -0.5 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 5.1961 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 C 3.4641 -0.5 0.0 0
M  V30 49 C 2.598 0.0 0.0 0
M  V30 50 C 1.732 -0.5 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb|pOH@HDLBNEK@lficodZP@cIICdddddddddddddddddddddddmUUUUUUUUUUUUUUUT@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01269

>  <Molecule Name 2>
BTM01269

>  <InChI>
InChI=1S/C36H74O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-27-28-47-29-30-48-31-32-49-33-34-50-35-36-51-52(37,38)39/h2-36H2,1H3,(H,37,38,39)

>  <InChiKey>
YZOIUVYPCUSMQI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H74O15S

>  <Major_Isotope_Mass>
778.474843

>  <ALogP>
-5.3421

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01269

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALAUUPGERGAICT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-38-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39-16-14-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
ALAUUPGERGAICT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
698.518

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 -3.0 0.0 0
M  V30 2 C 0.0 -2.25 0.0 0
M  V30 3 O 0.0 -0.75 0.0 0
M  V30 4 C 1.299 -3.0 0.0 0
M  V30 5 O 2.598 -2.25 0.0 0
M  V30 6 C 1.299 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -5.25 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 2.598 -6.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0 CFG=1
M  V30 16 C 3.8971 0.0 0.0 0 CFG=2
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 O 2.598 -0.75 0.0 0
M  V30 20 C 3.8971 1.4999 0.0 0 CFG=2
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 O 7.7942 -2.25 0.0 0
M  V30 23 O 2.598 2.2499 0.0 0
M  V30 24 C 5.1961 2.25 0.0 0
M  V30 25 O 5.1961 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVkARVkQyEMDhidmMEMMJISUUUUUTuTPr]OKJ@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?b@JH_]^}_`BH_X`B

>  <Molecule Name>
BTM01270

>  <Molecule Name 2>
BTM01270

>  <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)8(7(19)10(20)21)24-12-6(18)4(16)5(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5?,6?,7-,8+,9?,12?/m1/s1

>  <InChiKey>
GEEPDZSFRMJOJC-LQEVKSFPSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.4827

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01270

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=1
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 17 O 5.1961 1.4999 0.0 0
M  V30 18 O 3.4641 1.5 0.0 0
M  V30 19 O 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0 CFG=2
M  V30 21 O 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0 CFG=2
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 20 21 CFG=1
M  V30 21 1 22 20
M  V30 22 1 22 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 16 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVkAbdkQyEMDhidmMEKMLISUUUUSUUTPt}Ljj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}B@KW_Gx?uwq~@C\}_c?W_C\}

>  <Molecule Name>
BTM01271

>  <Molecule Name 2>
BTM01271

>  <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)5(17)8(10(20)21)24-12-7(19)4(16)6(18)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4?,5+,6?,7?,8-,9?,12?/m1/s1

>  <InChiKey>
DQJAQVBHQOZXTO-UCCXATIKSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.4827

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01271

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 -2.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 O 0.0 -0.5 0.0 0
M  V30 4 C 0.866 -2.0 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 0.866 -3.0 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 O 0.0 -3.5 0.0 0
M  V30 9 C 1.732 -3.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 O 1.732 -4.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 14 O 3.4641 -3.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=2
M  V30 16 C 2.598 0.0 0.0 0 CFG=2
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 19 O 2.598 0.9999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 O 4.3301 -2.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVkARUoQiMrsZ}s]|ISUUUUUUTtPt\oJL@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKu~PE\}rKvW@d`BR@KHoWy@

>  <Molecule Name>
BTM01272

>  <Molecule Name 2>
BTM01272

>  <InChI>
InChI=1S/C12H20O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,5-,6-,7?,8-,9?,12?/m1/s1

>  <InChiKey>
MOTZIYXMIUSNAO-OAZLTZJGSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)OC1OC(C(O)=O)C(C(C1O)O)O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.4827

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01272

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=1
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=2
M  V30 19 O 3.4641 1.5 0.0 0
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=1
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 21 18
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVkASfoQyEMDhidmMEhYhISUUUUUUTtPt]Hhl@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?u{vH_X`B_c?WoXa}

>  <Molecule Name>
BTM01273

>  <Molecule Name 2>
BTM01273

>  <InChI>
InChI=1S/C12H20O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

>  <InChiKey>
KMLUOPIVEWBBLN-BAGILGQRSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)OC1OC(C(O)=O)C(C(C1O)O)O)O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.4827

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01273

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=1
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0 CFG=2
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=1
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 17 18 CFG=1
M  V30 18 1 19 17
M  V30 19 1 19 20 CFG=1
M  V30 20 1 21 19
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVk^cfoQiMrsZ]w\ISUUUUUUTtQtCDhl@@ !B_`CW@hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_X`B_c?WoXa}b@I~O}^}bGvH@gx?

>  <Molecule Name>
BTM01274

>  <Molecule Name 2>
BTM01274

>  <InChI>
InChI=1S/C12H20O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-9,12-19H,1H2,(H,20,21)(H,22,23)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

>  <InChiKey>
UHOMZMIFAORNPG-BAGILGQRSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](COC1OC(C(O)=O)C(C(C1O)O)O)O)O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.4827

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01274

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0 CFG=2
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 19 O 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0 CFG=2
M  V30 21 O 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0 CFG=2
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 16 17 CFG=1
M  V30 17 1 18 16
M  V30 18 1 18 19 CFG=1
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=1
M  V30 21 1 22 20
M  V30 22 1 22 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 16 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIrVkNBdkQyEMDhidmCMMMLISUUUTuUUTSrcLjj@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`B_dCHoWy_R@I~PLb}_e}H@lb}

>  <Molecule Name>
BTM01275

>  <Molecule Name 2>
BTM01275

>  <InChI>
InChI=1S/C12H20O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-9,12-20H,1H2,(H,21,22)/t2-,3-,4+,5?,6?,7-,8?,9?,12?/m1/s1

>  <InChiKey>
MVFOBUKKPYJEFV-BAGILGQRSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O13

>  <Major_Isotope_Mass>
372.090391

>  <ALogP>
-4.6402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01275

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=2
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=1
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=1
M  V30 12 1 13 11
M  V30 13 1 13 14 CFG=1
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpSdmV|D@QddarffffbuUUULQdEEHt@@ !BmGos^}\Bb@KW_]\B_`CW_Wx?upI~@M]}_c?W@gx@uwt

>  <Molecule Name>
BTM01276

>  <Molecule Name 2>
BTM01276

>  <InChI>
InChI=1S/C6H12O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

>  <InChiKey>
ACNVLPBLRLGASF-SQOUGZDYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](COS(O)(=O)=O)O)O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O10S

>  <Major_Isotope_Mass>
276.015118

>  <ALogP>
-2.8868

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01276

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -3.0 0.0 0
M  V30 2 O 3.1471 -1.7009 0.0 0
M  V30 3 O 4.6471 -4.299 0.0 0
M  V30 4 O 5.1961 -2.25 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 6.4951 0.0 0.0 0 CFG=1
M  V30 8 C 3.8971 0.0 0.0 0 CFG=2
M  V30 9 O 6.4951 1.5 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 O 2.598 -0.75 0.0 0
M  V30 12 C 3.8971 1.5 0.0 0 CFG=2
M  V30 13 O 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 -2.2499 0.0 0
M  V30 15 O 2.598 2.2499 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 5.1961 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPRcV\D@QddatTTttjuUUMTRbYNKR@@ !BraA@J]\B_c}~@H`BupI~@Ha}_`CW_Wx?b@I~O}\Buwt

>  <Molecule Name>
BTM01277

>  <Molecule Name 2>
BTM01277

>  <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)5(4(10)6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5+/m1/s1

>  <InChiKey>
UCDFJRVORPLRNS-AIHAYLRMSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O10S

>  <Major_Isotope_Mass>
276.015118

>  <ALogP>
-2.8868

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01277

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 6.1961 -1.4999 0.0 0
M  V30 3 O 4.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 9 O 5.1961 1.4999 0.0 0
M  V30 10 O 3.4641 1.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=2
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 12 8
M  V30 12 1 12 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 8 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPTeF\D@QddatTTltruTuUTRdyMJr@@ !BmGos^x`BupJH_Wx?bOrH_]]}_`BH_Wx?b@I~@Hb}b@H

>  <Molecule Name>
BTM01278

>  <Molecule Name 2>
BTM01278

>  <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)3(9)4(10)5(6(11)12)16-17(13,14)15/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

>  <InChiKey>
VXNLRUHESUFKEP-SQOUGZDYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O10S

>  <Major_Isotope_Mass>
276.015118

>  <ALogP>
-2.8868

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01278

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -3.0 0.0 0
M  V30 2 O 3.1471 -1.7009 0.0 0
M  V30 3 O 4.6471 -4.299 0.0 0
M  V30 4 O 5.1961 -2.25 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 7 C 3.8971 0.0 0.0 0 CFG=2
M  V30 8 C 6.4951 0.0 0.0 0 CFG=2
M  V30 9 O 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0 CFG=1
M  V30 11 O 6.4951 1.5 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 O 5.1961 2.2499 0.0 0
M  V30 14 C 2.598 2.2499 0.0 0
M  V30 15 O 9.0932 0.0 0.0 0
M  V30 16 O 1.299 1.4999 0.0 0
M  V30 17 O 2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPRcN|D@QddatTTtvbuUUULRdXnJT@@ !BraA@J]\B_c}~@M\Bb@I~@M]}_`BH_Wx?upJH@gx@uwt

>  <Molecule Name>
BTM01279

>  <Molecule Name 2>
BTM01279

>  <InChI>
InChI=1S/C6H12O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4-,5-/m1/s1

>  <InChiKey>
KGWFKKKRPZFIES-TXICZTDVSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)OS(O)(=O)=O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O10S

>  <Major_Isotope_Mass>
276.015118

>  <ALogP>
-2.8868

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01279

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 3.4641 1.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 13 10
M  V30 13 1 13 14 CFG=1
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPRmV|D@QddatTVafbuUUULRdYIHt@@ !BmGos^xc|u?rH_Xc|_c}~@Ha}uwu~Oxc|_`BH_Wx?bOp

>  <Molecule Name>
BTM01280

>  <Molecule Name 2>
BTM01280

>  <InChI>
InChI=1S/C6H12O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1

>  <InChiKey>
UUFNQNPAWUGFKF-SQOUGZDYSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)OS(O)(=O)=O)O)([C@H](C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O10S

>  <Major_Isotope_Mass>
276.015118

>  <ALogP>
-2.8868

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01280

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 7 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha`H@D@hIVcNCdTRbtTtlsUUSUTSBYIJr@@ !B_c?W_Xa}u?q~Oxc|uwu~@Ha}_c?W?Gx?bOq~@Ha}bOp

>  <Molecule Name>
BTM01281

>  <Molecule Name 2>
BTM01281

>  <InChI>
InChI=1S/C8H15NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5-7,10-11,14-16H,1-2H2,(H,9,17)(H,12,13)/t3-,5-,6+,7-/m1/s1

>  <InChiKey>
QEHGETHQXBNOTO-XYXSHXKPSA-N

>  <SMILES>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(=O)NCC(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H15NO8

>  <Major_Isotope_Mass>
253.079766

>  <ALogP>
-3.6746

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01281

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_SMILE>
[C@H]([C@@H]([C@@H](CO)O)O)([C@H](C(O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

>  <Precursor_InChIKey>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0583

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPC@@@DBNIMKODjamdfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01282

>  <Molecule Name 2>
BTM01282

>  <InChI>
InChI=1S/C34H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-19-20-41-21-22-42-23-24-43-25-26-44-27-28-45-34-31(37)29(35)30(36)32(46-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
ZZIXKIYSPJQYAT-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O12

>  <Major_Isotope_Mass>
666.455428

>  <ALogP>
-7.3046

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01282

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTDKHKVFLIYGKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
DTDKHKVFLIYGKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
490.4233

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZPIH@HDLBNEK@l`@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01283

>  <Molecule Name 2>
BTM01283

>  <InChI>
InChI=1S/C28H58O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-19-20-33-21-22-34-23-24-35-25-26-36-27-28-37-38(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
HWTYLRCRWFZDOF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O9S

>  <Major_Isotope_Mass>
570.380154

>  <ALogP>
-5.7087

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01283

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTDKHKVFLIYGKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
DTDKHKVFLIYGKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
490.4233

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 O 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{@H@@HIrVk^R[efu}UUUQJZjjjjjjjj@@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01284

>  <Molecule Name 2>
BTM01284

>  <InChI>
InChI=1S/C19H36O8/c1-2-3-4-5-6-7-8-9-10-11-25-12-13-26-19-16(22)14(20)15(21)17(27-19)18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)

>  <InChiKey>
GDHBCGSCGWZPQJ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H36O8

>  <Major_Isotope_Mass>
392.241018

>  <ALogP>
-4.765

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01284

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLMGMPDXSPSCOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCOCCO)C

>  <Precursor_InChI>
InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
KLMGMPDXSPSCOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.2089

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fliAR@HHpS`@cIICddddddejjjjj`@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01285

>  <Molecule Name 2>
BTM01285

>  <InChI>
InChI=1S/C13H28O5S/c1-2-3-4-5-6-7-8-9-10-11-17-12-13-18-19(14,15)16/h2-13H2,1H3,(H,14,15,16)

>  <InChiKey>
XYXVSTIGJDAWAH-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCOCCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H28O5S

>  <Major_Isotope_Mass>
296.165745

>  <ALogP>
-3.1691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01285

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLMGMPDXSPSCOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCOCCO)C

>  <Precursor_InChI>
InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
KLMGMPDXSPSCOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.2089

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 46.7653 -0.5 0.0 0
M  V30 2 C 45.8993 0.0 0.0 0
M  V30 3 O 45.8993 0.9999 0.0 0
M  V30 4 C 45.0333 -0.4999 0.0 0
M  V30 5 O 44.1672 0.0 0.0 0
M  V30 6 C 45.0333 -1.5 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 45.8993 -2.0 0.0 0
M  V30 9 C 44.1672 -1.9999 0.0 0
M  V30 10 O 42.4352 0.0 0.0 0
M  V30 11 C 43.3012 -1.4999 0.0 0
M  V30 12 O 44.1672 -2.9999 0.0 0
M  V30 13 C 41.5692 -0.5 0.0 0
M  V30 14 O 42.4352 -1.9999 0.0 0
M  V30 15 C 40.7031 0.0 0.0 0
M  V30 16 O 39.8371 -0.5 0.0 0
M  V30 17 C 38.9711 0.0 0.0 0
M  V30 18 C 38.1051 -0.5 0.0 0
M  V30 19 O 37.239 0.0 0.0 0
M  V30 20 C 36.373 -0.5 0.0 0
M  V30 21 C 35.507 0.0 0.0 0
M  V30 22 O 34.641 -0.5 0.0 0
M  V30 23 C 33.7749 0.0 0.0 0
M  V30 24 C 32.9089 -0.5 0.0 0
M  V30 25 O 32.0429 0.0 0.0 0
M  V30 26 C 31.1769 -0.5 0.0 0
M  V30 27 C 30.3108 0.0 0.0 0
M  V30 28 O 29.4448 -0.5 0.0 0
M  V30 29 C 28.5788 0.0 0.0 0
M  V30 30 C 27.7128 -0.5 0.0 0
M  V30 31 O 26.8467 0.0 0.0 0
M  V30 32 C 25.9807 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 O 24.2487 -0.5 0.0 0
M  V30 35 C 23.3826 0.0 0.0 0
M  V30 36 C 22.5166 -0.5 0.0 0
M  V30 37 O 21.6506 0.0 0.0 0
M  V30 38 C 20.7846 -0.5 0.0 0
M  V30 39 C 19.9185 0.0 0.0 0
M  V30 40 O 19.0525 -0.5 0.0 0
M  V30 41 C 18.1865 0.0 0.0 0
M  V30 42 C 17.3205 -0.5 0.0 0
M  V30 43 O 16.4544 0.0 0.0 0
M  V30 44 C 15.5884 -0.5 0.0 0
M  V30 45 C 14.7224 0.0 0.0 0
M  V30 46 O 13.8564 -0.5 0.0 0
M  V30 47 C 12.9903 0.0 0.0 0
M  V30 48 C 12.1243 -0.5 0.0 0
M  V30 49 O 11.2583 0.0 0.0 0
M  V30 50 C 10.3923 -0.5 0.0 0
M  V30 51 C 9.5262 0.0 0.0 0
M  V30 52 O 8.6602 -0.5 0.0 0
M  V30 53 C 7.7942 0.0 0.0 0
M  V30 54 C 6.9282 -0.5 0.0 0
M  V30 55 C 6.0621 0.0 0.0 0
M  V30 56 C 5.1961 -0.5 0.0 0
M  V30 57 C 4.3301 0.0 0.0 0
M  V30 58 C 3.4641 -0.5 0.0 0
M  V30 59 C 2.598 0.0 0.0 0
M  V30 60 C 1.732 -0.5 0.0 0
M  V30 61 C 0.866 0.0 0.0 0
M  V30 62 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egwpB`@@DBNIMKODjamghR^U[P|tfyYm_UUUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01286

>  <Molecule Name 2>
BTM01286

>  <InChI>
InChI=1S/C42H82O20/c1-2-3-4-5-6-7-8-9-10-48-11-12-49-13-14-50-15-16-51-17-18-52-19-20-53-21-22-54-23-24-55-25-26-56-27-28-57-29-30-58-31-32-59-33-34-60-35-36-61-42-39(45)37(43)38(44)40(62-42)41(46)47/h37-40,42-45H,2-36H2,1H3,(H,46,47)

>  <InChiKey>
WCWXNYSIDPGNLK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H82O20

>  <Major_Isotope_Mass>
906.539945

>  <ALogP>
-6.0478

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01286

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWMRTESQCAXGCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O14/c1-2-3-4-5-6-7-8-9-11-38-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41-16-14-39-12-10-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
RWMRTESQCAXGCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
730.5078

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 43.3012 -0.5 0.0 0
M  V30 2 O 42.8012 -1.366 0.0 0
M  V30 3 O 43.8012 0.366 0.0 0
M  V30 4 O 42.4352 0.0 0.0 0
M  V30 5 O 44.1672 -0.9999 0.0 0
M  V30 6 C 41.5692 -0.5 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 39.8371 -0.5 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 C 38.1051 -0.5 0.0 0
M  V30 11 O 37.239 0.0 0.0 0
M  V30 12 C 36.373 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 34.641 -0.5 0.0 0
M  V30 15 C 33.7749 0.0 0.0 0
M  V30 16 C 32.9089 -0.5 0.0 0
M  V30 17 O 32.0429 0.0 0.0 0
M  V30 18 C 31.1769 -0.5 0.0 0
M  V30 19 C 30.3108 0.0 0.0 0
M  V30 20 O 29.4448 -0.5 0.0 0
M  V30 21 C 28.5788 0.0 0.0 0
M  V30 22 C 27.7128 -0.5 0.0 0
M  V30 23 O 26.8467 0.0 0.0 0
M  V30 24 C 25.9807 -0.5 0.0 0
M  V30 25 C 25.1147 0.0 0.0 0
M  V30 26 O 24.2487 -0.5 0.0 0
M  V30 27 C 23.3826 0.0 0.0 0
M  V30 28 C 22.5166 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 C 20.7846 -0.5 0.0 0
M  V30 31 C 19.9185 0.0 0.0 0
M  V30 32 O 19.0525 -0.5 0.0 0
M  V30 33 C 18.1865 0.0 0.0 0
M  V30 34 C 17.3205 -0.5 0.0 0
M  V30 35 O 16.4544 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 C 14.7224 0.0 0.0 0
M  V30 38 O 13.8564 -0.5 0.0 0
M  V30 39 C 12.9903 0.0 0.0 0
M  V30 40 C 12.1243 -0.5 0.0 0
M  V30 41 O 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -0.5 0.0 0
M  V30 43 C 9.5262 0.0 0.0 0
M  V30 44 O 8.6602 -0.5 0.0 0
M  V30 45 C 7.7942 0.0 0.0 0
M  V30 46 C 6.9282 -0.5 0.0 0
M  V30 47 C 6.0621 0.0 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 3.4641 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 1.732 -0.5 0.0 0
M  V30 53 C 0.866 0.0 0.0 0
M  V30 54 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efzpHh@HDLBNEK@lficodZQ]P@cIICddddddddddddddddddddddddmUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01287

>  <Molecule Name 2>
BTM01287

>  <InChI>
InChI=1S/C36H74O17S/c1-2-3-4-5-6-7-8-9-10-40-11-12-41-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-29-30-50-31-32-51-33-34-52-35-36-53-54(37,38)39/h2-36H2,1H3,(H,37,38,39)

>  <InChiKey>
RVDQQGZRNSXSIS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H74O17S

>  <Major_Isotope_Mass>
810.464672

>  <ALogP>
-4.4519

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01287

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RWMRTESQCAXGCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O14/c1-2-3-4-5-6-7-8-9-11-38-13-15-40-17-19-42-21-23-44-25-27-46-29-31-48-33-35-50-36-34-49-32-30-47-28-26-45-24-22-43-20-18-41-16-14-39-12-10-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
RWMRTESQCAXGCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
730.5078

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.5 0.0 0
M  V30 2 C 35.507 0.0 0.0 0
M  V30 3 O 35.507 0.9999 0.0 0
M  V30 4 C 34.641 -0.4999 0.0 0
M  V30 5 O 33.7749 0.0 0.0 0
M  V30 6 C 34.641 -1.5 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 35.507 -2.0 0.0 0
M  V30 9 C 33.7749 -1.9999 0.0 0
M  V30 10 O 32.0429 0.0 0.0 0
M  V30 11 C 32.9089 -1.4999 0.0 0
M  V30 12 O 33.7749 -2.9999 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 32.0429 -1.9999 0.0 0
M  V30 15 O 31.1769 -1.4999 0.0 0
M  V30 16 C 30.3108 0.0 0.0 0
M  V30 17 O 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 C 27.7128 -0.5 0.0 0
M  V30 20 O 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 C 25.1147 0.0 0.0 0
M  V30 23 O 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 22.5166 -0.5 0.0 0
M  V30 26 O 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 C 17.3205 -0.5 0.0 0
M  V30 32 O 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 C 14.7224 0.0 0.0 0
M  V30 35 O 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 C 12.1243 -0.5 0.0 0
M  V30 38 O 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el|p@`@@DBNIMKG@lficodZ\bfbTTrVaRRRRRRRRRRRRRRRRRDTZjjjfjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01288

>  <Molecule Name 2>
BTM01288

>  <InChI>
InChI=1S/C35H66O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-42-14-15-43-16-17-44-18-19-45-20-21-46-22-23-47-24-25-48-26-27-49-28-29(36)50-35-32(39)30(37)31(38)33(51-35)34(40)41/h30-33,35,37-39H,2-28H2,1H3,(H,40,41)

>  <InChiKey>
ATSRIZCQNMJLOS-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H66O16

>  <Major_Isotope_Mass>
742.435086

>  <ALogP>
-6.4193

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01288

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBMLLJLGCSRVNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C29H58O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38-26-27-39-28-29(30)31/h2-28H2,1H3,(H,30,31)

>  <Precursor_InChIKey>
XBMLLJLGCSRVNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
566.4029

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 34.641 -0.5 0.0 0
M  V30 2 C 33.7749 0.0 0.0 0
M  V30 3 O 33.7749 1.0 0.0 0
M  V30 4 C 32.9089 -0.5 0.0 0
M  V30 5 N 32.0429 0.0 0.0 0
M  V30 6 C 31.1769 -0.5 0.0 0
M  V30 7 O 31.1769 -1.4999 0.0 0
M  V30 8 C 30.3108 0.0 0.0 0
M  V30 9 O 29.4448 -0.5 0.0 0
M  V30 10 C 28.5788 0.0 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 26.8467 0.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 C 25.1147 0.0 0.0 0
M  V30 15 O 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 O 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 O 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 O 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 O 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 O 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emUXM@@B@DFAMGHbnekdfumUUUUUUUUUUUZijjjjjjjjjjjj@@@ !B_`CW@h`BbGvH@gx@bGvH?Ha}b@JH_X`BbGvH?Ha}b@JH_X`BbGvH?Ha}b@JH_X`BbGvH?Ha}b@JH_X`BbGvH?Ha}b@JH_X`BbGvH?Ha}bOrH_X`B

>  <Molecule Name>
BTM01289

>  <Molecule Name 2>
BTM01289

>  <InChI>
InChI=1S/C31H61NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-36-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-29-30(33)32-28-31(34)35/h2-29H2,1H3,(H,32,33)(H,34,35)

>  <InChiKey>
AVIPAMNRYHDEMX-UHFFFAOYSA-N

>  <SMILES>
O=C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H61NO11

>  <Major_Isotope_Mass>
623.424462

>  <ALogP>
-5.4537

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01289

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBMLLJLGCSRVNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C29H58O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38-26-27-39-28-29(30)31/h2-28H2,1H3,(H,30,31)

>  <Precursor_InChIKey>
XBMLLJLGCSRVNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
566.4029

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 O 6.0621 0.9999 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`H@O@PSdmVbdwKMkzvjheMUUUUSUUP@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~PLb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01290

>  <Molecule Name 2>
BTM01290

>  <InChI>
InChI=1S/C16H29NO8/c1-2-3-4-5-6-7-10(18)17-8-9-24-16-13(21)11(19)12(20)14(25-16)15(22)23/h11-14,16,19-21H,2-9H2,1H3,(H,17,18)(H,22,23)

>  <InChiKey>
CIUMOKSAEIKUAR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(=O)NCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29NO8

>  <Major_Isotope_Mass>
363.189317

>  <ALogP>
-4.0705

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01290

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSILMNFJLONLCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13)

>  <Precursor_InChIKey>
GSILMNFJLONLCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 N 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaaR@NPQ`d`AFRRGIJYIIKUTuUP@@ !BbscTNOA}mwwp_OC}|Gsp_Wy?|Gsp?_A||Gwp_OC}|Gp

>  <Molecule Name>
BTM01291

>  <Molecule Name 2>
BTM01291

>  <InChI>
InChI=1S/C10H21NO5S/c1-2-3-4-5-6-7-10(12)11-8-9-16-17(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15)

>  <InChiKey>
FDOXVYDKEXFQQZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(=O)NCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H21NO5S

>  <Major_Isotope_Mass>
267.114044

>  <ALogP>
-2.4746

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01291

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSILMNFJLONLCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13)

>  <Precursor_InChIKey>
GSILMNFJLONLCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\XA@@O@DBNIMKHdfyYm_VuUUUUQEFjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01292

>  <Molecule Name 2>
BTM01292

>  <InChI>
InChI=1S/C26H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)27-18-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h21-24,26,29-31H,2-19H2,1H3,(H,27,28)(H,32,33)

>  <InChiKey>
CYJFXQMHGBXUHZ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H49NO8

>  <Major_Isotope_Mass>
503.345818

>  <ALogP>
-6.9505

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01292

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)

>  <Precursor_InChIKey>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 14.7224 1.0 0.0 0
M  V30 11 C 13.8564 -0.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkaR@NPQ`d`AFRRGIJYIIIIIIIKUTuUUUUT@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]]|uwwW_M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM01293

>  <Molecule Name 2>
BTM01293

>  <InChI>
InChI=1S/C20H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)

>  <InChiKey>
CSXROEJUEGZVPU-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(NCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H41NO5S

>  <Major_Isotope_Mass>
407.270544

>  <ALogP>
-5.3546

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01293

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)

>  <Precursor_InChIKey>
OTGQIQQTPXJQRG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkAR[efu{vUDjkVjjjjj@B@@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?M^}_`CW?M_|_`@

>  <Molecule Name>
BTM01294

>  <Molecule Name 2>
BTM01294

>  <InChI>
InChI=1S/C15H20O8/c1-8(7-21-9-5-3-2-4-6-9)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)

>  <InChiKey>
CBIVUYQSAQPPEA-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O8

>  <Major_Isotope_Mass>
328.115818

>  <ALogP>
-0.2538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01294

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBLKWZIFZMJLFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

>  <Precursor_InChIKey>
IBLKWZIFZMJLFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBD@cIIChlhdk]Zjh@BJh@ !BmGos^}_|bOsWo]_|_c?Wo]]|u{u~@M_|u?q~@@

>  <Molecule Name>
BTM01295

>  <Molecule Name 2>
BTM01295

>  <InChI>
InChI=1S/C9H12O5S/c1-8(14-15(10,11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12)

>  <InChiKey>
CCEYPNPDYXBBBW-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OC1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O5S

>  <Major_Isotope_Mass>
232.040544

>  <ALogP>
1.3421

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01295

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBLKWZIFZMJLFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

>  <Precursor_InChIKey>
IBLKWZIFZMJLFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.507 3.0 0.0 0
M  V30 2 C 34.641 2.5 0.0 0
M  V30 3 O 33.7749 3.0 0.0 0
M  V30 4 C 34.641 1.5 0.0 0
M  V30 5 O 33.7749 1.0 0.0 0
M  V30 6 C 35.507 1.0 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 36.373 1.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 O 32.9089 -0.5 0.0 0
M  V30 11 C 34.641 -0.4999 0.0 0
M  V30 12 O 36.373 -0.4999 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 34.641 -1.4999 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 O 30.3108 0.0 0.0 0
M  V30 17 C 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 O 27.7128 -0.5 0.0 0
M  V30 20 C 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 O 25.1147 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 O 22.5166 -0.5 0.0 0
M  V30 26 C 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.0 0.0 0
M  V30 29 C 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 O 17.3205 -0.5 0.0 0
M  V30 32 C 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 O 14.7224 0.0 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 O 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 O 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 O 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el|pH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUTQQjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01296

>  <Molecule Name 2>
BTM01296

>  <InChI>
InChI=1S/C34H66O17/c1-2-3-4-5-6-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-34-31(37)29(35)30(36)32(51-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
JODXJKCSNOLPSS-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O17

>  <Major_Isotope_Mass>
746.430001

>  <ALogP>
-5.0791

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01296

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RJFUTRHVWDJCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C28H58O11/c1-2-3-4-5-6-7-9-30-11-13-32-15-17-34-19-21-36-23-25-38-27-28-39-26-24-37-22-20-35-18-16-33-14-12-31-10-8-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
RJFUTRHVWDJCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
570.3979

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 0.0 0.0 0
M  V30 2 O 34.2749 -0.866 0.0 0
M  V30 3 O 33.2749 0.866 0.0 0
M  V30 4 O 32.9089 -0.5 0.0 0
M  V30 5 O 34.641 0.5 0.0 0
M  V30 6 C 32.0429 0.0 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 30.3108 0.0 0.0 0
M  V30 9 C 29.4448 -0.5 0.0 0
M  V30 10 C 28.5788 0.0 0.0 0
M  V30 11 O 27.7128 -0.5 0.0 0
M  V30 12 C 26.8467 0.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 25.1147 0.0 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 O 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 O 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 O 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 O 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 O 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emUPGH@HDLBNEK@lficodP@cIICddddddddddddddddddejjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01297

>  <Molecule Name 2>
BTM01297

>  <InChI>
InChI=1S/C28H58O14S/c1-2-3-4-5-6-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-43(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
CZIXCDYTJOLGGD-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O14S

>  <Major_Isotope_Mass>
650.354728

>  <ALogP>
-3.4832

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01297

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RJFUTRHVWDJCJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C28H58O11/c1-2-3-4-5-6-7-9-30-11-13-32-15-17-34-19-21-36-23-25-38-27-28-39-26-24-37-22-20-35-18-16-33-14-12-31-10-8-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
RJFUTRHVWDJCJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
570.3979

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 O 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPE@@@DBNIMKODjdfyYm_UUUUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01298

>  <Molecule Name 2>
BTM01298

>  <InChI>
InChI=1S/C27H52O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-33-16-17-34-18-19-35-20-21-36-27-24(30)22(28)23(29)25(37-27)26(31)32/h22-25,27-30H,2-21H2,1H3,(H,31,32)

>  <InChiKey>
CCYNCLNZDNOPPJ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)OCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H52O10

>  <Major_Isotope_Mass>
536.356048

>  <ALogP>
-6.1788

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01298

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OEYRUWHOSZDOCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)OCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C21H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-18-20-25-21-19-24-17-15-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
OEYRUWHOSZDOCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
360.3239

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgAr@HHpSbk@BLddNRRRRRRRRRRRVjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01299

>  <Molecule Name 2>
BTM01299

>  <InChI>
InChI=1S/C21H44O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-16-17-26-18-19-27-20-21-28-29(22,23)24/h2-21H2,1H3,(H,22,23,24)

>  <InChiKey>
FMAOEJBBOLOGDL-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOS(O)(=O)=O)OCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H44O7S

>  <Major_Isotope_Mass>
440.280775

>  <ALogP>
-4.5829

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01299

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OEYRUWHOSZDOCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)OCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C21H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-18-20-25-21-19-24-17-15-22/h22H,2-21H2,1H3

>  <Precursor_InChIKey>
OEYRUWHOSZDOCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
360.3239

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 55.4256 -0.5 0.0 0
M  V30 2 C 54.5596 0.0 0.0 0
M  V30 3 O 54.5596 0.9999 0.0 0
M  V30 4 C 53.6935 -0.5 0.0 0
M  V30 5 O 52.8275 0.0 0.0 0
M  V30 6 C 53.6935 -1.5 0.0 0
M  V30 7 C 51.9615 -0.5 0.0 0
M  V30 8 O 54.5596 -2.0 0.0 0
M  V30 9 C 52.8275 -1.9999 0.0 0
M  V30 10 O 51.0954 0.0 0.0 0
M  V30 11 C 51.9615 -1.4999 0.0 0
M  V30 12 O 52.8275 -3.0 0.0 0
M  V30 13 C 50.2294 -0.5 0.0 0
M  V30 14 O 51.0954 -1.9999 0.0 0
M  V30 15 C 49.3634 0.0 0.0 0
M  V30 16 O 48.4974 -0.5 0.0 0
M  V30 17 C 47.6313 0.0 0.0 0
M  V30 18 C 46.7653 -0.5 0.0 0
M  V30 19 O 45.8993 0.0 0.0 0
M  V30 20 C 45.0333 -0.5 0.0 0
M  V30 21 C 44.1672 0.0 0.0 0
M  V30 22 O 43.3012 -0.5 0.0 0
M  V30 23 C 42.4352 0.0 0.0 0
M  V30 24 C 41.5692 -0.5 0.0 0
M  V30 25 O 40.7031 0.0 0.0 0
M  V30 26 C 39.8371 -0.5 0.0 0
M  V30 27 C 38.9711 0.0 0.0 0
M  V30 28 O 38.1051 -0.5 0.0 0
M  V30 29 C 37.239 0.0 0.0 0
M  V30 30 C 36.373 -0.5 0.0 0
M  V30 31 O 35.507 0.0 0.0 0
M  V30 32 C 34.641 -0.5 0.0 0
M  V30 33 C 33.7749 0.0 0.0 0
M  V30 34 O 32.9089 -0.5 0.0 0
M  V30 35 C 32.0429 0.0 0.0 0
M  V30 36 C 31.1769 -0.5 0.0 0
M  V30 37 O 30.3108 0.0 0.0 0
M  V30 38 C 29.4448 -0.5 0.0 0
M  V30 39 C 28.5788 0.0 0.0 0
M  V30 40 O 27.7128 -0.5 0.0 0
M  V30 41 C 26.8467 0.0 0.0 0
M  V30 42 C 25.9807 -0.5 0.0 0
M  V30 43 O 25.1147 0.0 0.0 0
M  V30 44 C 24.2487 -0.5 0.0 0
M  V30 45 C 23.3826 0.0 0.0 0
M  V30 46 O 22.5166 -0.5 0.0 0
M  V30 47 C 21.6506 0.0 0.0 0
M  V30 48 C 20.7846 -0.5 0.0 0
M  V30 49 O 19.9185 0.0 0.0 0
M  V30 50 C 19.0525 -0.5 0.0 0
M  V30 51 C 18.1865 0.0 0.0 0
M  V30 52 O 17.3205 -0.5 0.0 0
M  V30 53 C 16.4544 0.0 0.0 0
M  V30 54 C 15.5884 -0.5 0.0 0
M  V30 55 O 14.7224 0.0 0.0 0
M  V30 56 C 13.8564 -0.5 0.0 0
M  V30 57 C 12.9903 0.0 0.0 0
M  V30 58 O 12.1243 -0.5 0.0 0
M  V30 59 C 11.2583 0.0 0.0 0
M  V30 60 C 10.3923 -0.5 0.0 0
M  V30 61 O 9.5262 0.0 0.0 0
M  V30 62 C 8.6602 -0.5 0.0 0
M  V30 63 C 7.7942 0.0 0.0 0
M  V30 64 C 6.9282 -0.5 0.0 0
M  V30 65 C 6.0621 0.0 0.0 0
M  V30 66 C 5.1961 -0.5 0.0 0
M  V30 67 C 4.3301 0.0 0.0 0
M  V30 68 C 3.4641 -0.5 0.0 0
M  V30 69 C 2.598 0.0 0.0 0
M  V30 70 C 1.732 -0.5 0.0 0
M  V30 71 C 0.866 0.0 0.0 0
M  V30 72 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 71 72
M  V30 72 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gaHdAt@@@B@apdZKGaITF[GdHerUV`vYmNOIMrsZ~jjjjjjjjjjjjjjjjjjhaPuUUUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01300

>  <Molecule Name 2>
BTM01300

>  <InChI>
InChI=1S/C49H96O23/c1-2-3-4-5-6-7-8-9-10-11-55-12-13-56-14-15-57-16-17-58-18-19-59-20-21-60-22-23-61-24-25-62-26-27-63-28-29-64-30-31-65-32-33-66-34-35-67-36-37-68-38-39-69-40-41-70-42-43-71-49-46(52)44(50)45(51)47(72-49)48(53)54/h44-47,49-52H,2-43H2,1H3,(H,53,54)

>  <InChiKey>
KCVUKDVORHQUDV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H96O23

>  <Major_Isotope_Mass>
1052.634239

>  <ALogP>
-6.7285

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01300

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WODJIHQXZKIEIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O17/c1-2-3-4-5-6-7-8-9-10-12-45-14-16-47-18-20-49-22-24-51-26-28-53-30-32-55-34-36-57-38-40-59-42-43-60-41-39-58-37-35-56-33-31-54-29-27-52-25-23-50-21-19-48-17-15-46-13-11-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
WODJIHQXZKIEIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
876.6021

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 64 63 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 51.9615 -0.5 0.0 0
M  V30 2 O 51.4615 -1.366 0.0 0
M  V30 3 O 52.4615 0.366 0.0 0
M  V30 4 O 51.0954 0.0 0.0 0
M  V30 5 O 52.8275 -1.0 0.0 0
M  V30 6 C 50.2294 -0.5 0.0 0
M  V30 7 C 49.3634 0.0 0.0 0
M  V30 8 O 48.4974 -0.5 0.0 0
M  V30 9 C 47.6313 0.0 0.0 0
M  V30 10 C 46.7653 -0.5 0.0 0
M  V30 11 O 45.8993 0.0 0.0 0
M  V30 12 C 45.0333 -0.5 0.0 0
M  V30 13 C 44.1672 0.0 0.0 0
M  V30 14 O 43.3012 -0.5 0.0 0
M  V30 15 C 42.4352 0.0 0.0 0
M  V30 16 C 41.5692 -0.5 0.0 0
M  V30 17 O 40.7031 0.0 0.0 0
M  V30 18 C 39.8371 -0.5 0.0 0
M  V30 19 C 38.9711 0.0 0.0 0
M  V30 20 O 38.1051 -0.5 0.0 0
M  V30 21 C 37.239 0.0 0.0 0
M  V30 22 C 36.373 -0.5 0.0 0
M  V30 23 O 35.507 0.0 0.0 0
M  V30 24 C 34.641 -0.5 0.0 0
M  V30 25 C 33.7749 0.0 0.0 0
M  V30 26 O 32.9089 -0.5 0.0 0
M  V30 27 C 32.0429 0.0 0.0 0
M  V30 28 C 31.1769 -0.5 0.0 0
M  V30 29 O 30.3108 0.0 0.0 0
M  V30 30 C 29.4448 -0.5 0.0 0
M  V30 31 C 28.5788 0.0 0.0 0
M  V30 32 O 27.7128 -0.5 0.0 0
M  V30 33 C 26.8467 0.0 0.0 0
M  V30 34 C 25.9807 -0.5 0.0 0
M  V30 35 O 25.1147 0.0 0.0 0
M  V30 36 C 24.2487 -0.5 0.0 0
M  V30 37 C 23.3826 0.0 0.0 0
M  V30 38 O 22.5166 -0.5 0.0 0
M  V30 39 C 21.6506 0.0 0.0 0
M  V30 40 C 20.7846 -0.5 0.0 0
M  V30 41 O 19.9185 0.0 0.0 0
M  V30 42 C 19.0525 -0.5 0.0 0
M  V30 43 C 18.1865 0.0 0.0 0
M  V30 44 O 17.3205 -0.5 0.0 0
M  V30 45 C 16.4544 0.0 0.0 0
M  V30 46 C 15.5884 -0.5 0.0 0
M  V30 47 O 14.7224 0.0 0.0 0
M  V30 48 C 13.8564 -0.5 0.0 0
M  V30 49 C 12.9903 0.0 0.0 0
M  V30 50 O 12.1243 -0.5 0.0 0
M  V30 51 C 11.2583 0.0 0.0 0
M  V30 52 C 10.3923 -0.5 0.0 0
M  V30 53 O 9.5262 0.0 0.0 0
M  V30 54 C 8.6602 -0.5 0.0 0
M  V30 55 C 7.7942 0.0 0.0 0
M  V30 56 C 6.9282 -0.5 0.0 0
M  V30 57 C 6.0621 0.0 0.0 0
M  V30 58 C 5.1961 -0.5 0.0 0
M  V30 59 C 4.3301 0.0 0.0 0
M  V30 60 C 3.4641 -0.5 0.0 0
M  V30 61 C 2.598 0.0 0.0 0
M  V30 62 C 1.732 -0.5 0.0 0
M  V30 63 C 0.866 0.0 0.0 0
M  V30 64 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
g`Ox@T`@HBC@PxJK@SHtfGObJdJuNhqX@DYIH\ddddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjjj`@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01301

>  <Molecule Name 2>
BTM01301

>  <InChI>
InChI=1S/C43H88O20S/c1-2-3-4-5-6-7-8-9-10-11-47-12-13-48-14-15-49-16-17-50-18-19-51-20-21-52-22-23-53-24-25-54-26-27-55-28-29-56-30-31-57-32-33-58-34-35-59-36-37-60-38-39-61-40-41-62-42-43-63-64(44,45)46/h2-43H2,1H3,(H,44,45,46)

>  <InChiKey>
GJJPQZOOJMPORN-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H88O20S

>  <Major_Isotope_Mass>
956.558966

>  <ALogP>
-5.1326

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01301

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WODJIHQXZKIEIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O17/c1-2-3-4-5-6-7-8-9-10-12-45-14-16-47-18-20-49-22-24-51-26-28-53-30-32-55-34-36-57-38-40-59-42-43-60-41-39-58-37-35-56-33-31-54-29-27-52-25-23-50-21-19-48-17-15-46-13-11-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
WODJIHQXZKIEIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
876.6021

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.507 3.0 0.0 0
M  V30 2 C 34.641 2.5 0.0 0
M  V30 3 O 33.7749 3.0 0.0 0
M  V30 4 C 34.641 1.5 0.0 0
M  V30 5 O 33.7749 1.0 0.0 0
M  V30 6 C 35.507 1.0 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 36.373 1.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 O 32.9089 -0.5 0.0 0
M  V30 11 C 34.641 -0.4999 0.0 0
M  V30 12 O 36.373 -0.4999 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 34.641 -1.4999 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 O 30.3108 0.0 0.0 0
M  V30 17 C 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 O 27.7128 -0.5 0.0 0
M  V30 20 C 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 O 25.1147 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 O 22.5166 -0.5 0.0 0
M  V30 26 C 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.0 0.0 0
M  V30 29 C 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 O 17.3205 -0.5 0.0 0
M  V30 32 C 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 O 14.7224 0.0 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 O 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el|pO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUTQQjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01302

>  <Molecule Name 2>
BTM01302

>  <InChI>
InChI=1S/C36H70O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-42-15-16-43-17-18-44-19-20-45-21-22-46-23-24-47-25-26-48-27-28-49-29-30-50-36-33(39)31(37)32(38)34(51-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
ZZVVZENLBNDWCB-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O15

>  <Major_Isotope_Mass>
742.471472

>  <ALogP>
-6.5453

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01302

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHHAZFYVKWSFIR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-32-17-19-34-21-23-36-25-27-38-29-30-39-28-26-37-24-22-35-20-18-33-16-14-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
NHHAZFYVKWSFIR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
566.4393

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 0.0 0.0 0
M  V30 2 O 34.2749 -0.866 0.0 0
M  V30 3 O 33.2749 0.866 0.0 0
M  V30 4 O 32.9089 -0.5 0.0 0
M  V30 5 O 34.641 0.5 0.0 0
M  V30 6 C 32.0429 0.0 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 30.3108 0.0 0.0 0
M  V30 9 C 29.4448 -0.5 0.0 0
M  V30 10 C 28.5788 0.0 0.0 0
M  V30 11 O 27.7128 -0.5 0.0 0
M  V30 12 C 26.8467 0.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 25.1147 0.0 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 O 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 O 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 O 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 O 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emUPCH@HDLBNEK@lfic`@cIICddddddddddddddddddejjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01303

>  <Molecule Name 2>
BTM01303

>  <InChI>
InChI=1S/C30H62O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-15-16-35-17-18-36-19-20-37-21-22-38-23-24-39-25-26-40-27-28-41-29-30-42-43(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
URGHGHXLURUYFA-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O12S

>  <Major_Isotope_Mass>
646.396198

>  <ALogP>
-4.9494

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01303

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NHHAZFYVKWSFIR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C30H62O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-32-17-19-34-21-23-36-25-27-38-29-30-39-28-26-37-24-22-35-20-18-33-16-14-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
NHHAZFYVKWSFIR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
566.4393

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 42.4352 2.9999 0.0 0
M  V30 2 C 41.5692 2.5 0.0 0
M  V30 3 O 40.7031 3.0 0.0 0
M  V30 4 C 41.5692 1.4999 0.0 0
M  V30 5 O 40.7031 1.0 0.0 0
M  V30 6 C 42.4352 0.9999 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 43.3012 1.4999 0.0 0
M  V30 9 C 42.4352 0.0 0.0 0
M  V30 10 O 39.8371 -0.5 0.0 0
M  V30 11 C 41.5692 -0.4999 0.0 0
M  V30 12 O 43.3012 -0.5 0.0 0
M  V30 13 C 38.9711 0.0 0.0 0
M  V30 14 O 41.5692 -1.5 0.0 0
M  V30 15 C 38.1051 -0.5 0.0 0
M  V30 16 O 37.239 0.0 0.0 0
M  V30 17 C 36.373 -0.5 0.0 0
M  V30 18 C 35.507 0.0 0.0 0
M  V30 19 O 34.641 -0.5 0.0 0
M  V30 20 C 33.7749 0.0 0.0 0
M  V30 21 C 32.9089 -0.5 0.0 0
M  V30 22 O 32.0429 0.0 0.0 0
M  V30 23 C 31.1769 -0.5 0.0 0
M  V30 24 C 30.3108 0.0 0.0 0
M  V30 25 O 29.4448 -0.5 0.0 0
M  V30 26 C 28.5788 0.0 0.0 0
M  V30 27 C 27.7128 -0.5 0.0 0
M  V30 28 O 26.8467 0.0 0.0 0
M  V30 29 C 25.9807 -0.5 0.0 0
M  V30 30 C 25.1147 0.0 0.0 0
M  V30 31 O 24.2487 -0.5 0.0 0
M  V30 32 C 23.3826 0.0 0.0 0
M  V30 33 C 22.5166 -0.5 0.0 0
M  V30 34 O 21.6506 0.0 0.0 0
M  V30 35 C 20.7846 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 O 19.0525 -0.5 0.0 0
M  V30 38 C 18.1865 0.0 0.0 0
M  V30 39 C 17.3205 -0.5 0.0 0
M  V30 40 O 16.4544 0.0 0.0 0
M  V30 41 C 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 0.0 0.0 0
M  V30 43 O 13.8564 -0.5 0.0 0
M  V30 44 C 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 O 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 O 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01304

>  <Molecule Name 2>
BTM01304

>  <InChI>
InChI=1S/C40H78O19/c1-2-3-4-5-6-7-8-9-10-46-11-12-47-13-14-48-15-16-49-17-18-50-19-20-51-21-22-52-23-24-53-25-26-54-27-28-55-29-30-56-31-32-57-33-34-58-40-37(43)35(41)36(42)38(59-40)39(44)45/h35-38,40-43H,2-34H2,1H3,(H,44,45)

>  <InChiKey>
RBJIOQDVVOLBRN-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O19

>  <Major_Isotope_Mass>
862.51373

>  <ALogP>
-5.9169

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01304

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLTPXGAFJOENJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O13/c1-2-3-4-5-6-7-8-9-11-36-13-15-38-17-19-40-21-23-42-25-27-44-29-31-46-33-34-47-32-30-45-28-26-43-24-22-41-20-18-39-16-14-37-12-10-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
XLTPXGAFJOENJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
686.4816

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 40.7031 0.0 0.0 0
M  V30 2 O 41.2031 -0.866 0.0 0
M  V30 3 O 40.2031 0.866 0.0 0
M  V30 4 O 39.8371 -0.5 0.0 0
M  V30 5 O 41.5692 0.4999 0.0 0
M  V30 6 C 38.9711 0.0 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 37.239 0.0 0.0 0
M  V30 9 C 36.373 -0.5 0.0 0
M  V30 10 C 35.507 0.0 0.0 0
M  V30 11 O 34.641 -0.5 0.0 0
M  V30 12 C 33.7749 0.0 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 32.0429 0.0 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 C 30.3108 0.0 0.0 0
M  V30 17 O 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 C 27.7128 -0.5 0.0 0
M  V30 20 O 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 C 25.1147 0.0 0.0 0
M  V30 23 O 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 22.5166 -0.5 0.0 0
M  V30 26 O 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 C 17.3205 -0.5 0.0 0
M  V30 32 O 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 C 14.7224 0.0 0.0 0
M  V30 35 O 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 C 12.1243 -0.5 0.0 0
M  V30 38 O 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 O 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltp@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddddddejjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01305

>  <Molecule Name 2>
BTM01305

>  <InChI>
InChI=1S/C34H70O16S/c1-2-3-4-5-6-7-8-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-27-28-47-29-30-48-31-32-49-33-34-50-51(35,36)37/h2-34H2,1H3,(H,35,36,37)

>  <InChiKey>
CHWCSIUQJZYSRF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H70O16S

>  <Major_Isotope_Mass>
766.438457

>  <ALogP>
-4.321

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01305

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLTPXGAFJOENJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O13/c1-2-3-4-5-6-7-8-9-11-36-13-15-38-17-19-40-21-23-42-25-27-44-29-31-46-33-34-47-32-30-45-28-26-43-24-22-41-20-18-39-16-14-37-12-10-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
XLTPXGAFJOENJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
686.4816

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 O 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 O 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 O 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPC@@@DBNIMKODjamdfyYm_UUUUUUUQEFjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01306

>  <Molecule Name 2>
BTM01306

>  <InChI>
InChI=1S/C26H50O12/c1-2-3-4-5-6-7-8-9-10-32-11-12-33-13-14-34-15-16-35-17-18-36-19-20-37-26-23(29)21(27)22(28)24(38-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
BOZWVMMVZHQEGB-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O12

>  <Major_Isotope_Mass>
554.330227

>  <ALogP>
-5.0006

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01306

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAXPOSPGRHYIHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
QAXPOSPGRHYIHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
378.2981

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 -0.75 0.0 0
M  V30 2 O 33.0249 -2.049 0.0 0
M  V30 3 O 34.5249 0.549 0.0 0
M  V30 4 O 32.4759 0.0 0.0 0
M  V30 5 O 35.074 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 O 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 20.7846 -0.75 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 O 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 O 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwAJ@HHpSbkAr@HrRPyIIIIIIIIIIIKUUUUUUUUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01307

>  <Molecule Name 2>
BTM01307

>  <InChI>
InChI=1S/C20H42O9S/c1-2-3-4-5-6-7-8-9-10-24-11-12-25-13-14-26-15-16-27-17-18-28-19-20-29-30(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
TYGWFTVROUHLLW-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O9S

>  <Major_Isotope_Mass>
458.254954

>  <ALogP>
-3.4047

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01307

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAXPOSPGRHYIHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O6/c1-2-3-4-5-6-7-8-9-11-22-13-15-24-17-19-26-20-18-25-16-14-23-12-10-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
QAXPOSPGRHYIHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
378.2981

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.507 3.0 0.0 0
M  V30 2 C 34.641 2.5 0.0 0
M  V30 3 O 33.7749 3.0 0.0 0
M  V30 4 C 34.641 1.5 0.0 0
M  V30 5 O 33.7749 1.0 0.0 0
M  V30 6 C 35.507 1.0 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 36.373 1.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 O 32.9089 -0.5 0.0 0
M  V30 11 C 34.641 -0.4999 0.0 0
M  V30 12 O 36.373 -0.4999 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 34.641 -1.4999 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 O 30.3108 0.0 0.0 0
M  V30 17 C 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 O 27.7128 -0.5 0.0 0
M  V30 20 C 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 O 25.1147 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 O 22.5166 -0.5 0.0 0
M  V30 26 C 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.0 0.0 0
M  V30 29 C 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 O 17.3205 -0.5 0.0 0
M  V30 32 C 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 O 14.7224 0.0 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 O 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 O 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el|p@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUTQQjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01308

>  <Molecule Name 2>
BTM01308

>  <InChI>
InChI=1S/C35H68O16/c1-2-3-4-5-6-7-8-9-10-11-41-12-13-42-14-15-43-16-17-44-18-19-45-20-21-46-22-23-47-24-25-48-26-27-49-28-29-50-35-32(38)30(36)31(37)33(51-35)34(39)40/h30-33,35-38H,2-29H2,1H3,(H,39,40)

>  <InChiKey>
NMTNXDBSBDCJRF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H68O16

>  <Major_Isotope_Mass>
744.450736

>  <ALogP>
-5.8122

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01308

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VCEYBRAYNLZUEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O10/c1-2-3-4-5-6-7-8-9-10-12-31-14-16-33-18-20-35-22-24-37-26-28-39-29-27-38-25-23-36-21-19-34-17-15-32-13-11-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
VCEYBRAYNLZUEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
568.4186

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 0.0 0.0 0
M  V30 2 O 34.2749 -0.866 0.0 0
M  V30 3 O 33.2749 0.866 0.0 0
M  V30 4 O 32.9089 -0.5 0.0 0
M  V30 5 O 34.641 0.5 0.0 0
M  V30 6 C 32.0429 0.0 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 30.3108 0.0 0.0 0
M  V30 9 C 29.4448 -0.5 0.0 0
M  V30 10 C 28.5788 0.0 0.0 0
M  V30 11 O 27.7128 -0.5 0.0 0
M  V30 12 C 26.8467 0.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 25.1147 0.0 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 O 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 O 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 O 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 O 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 O 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emUPKH@HDLBNEK@lfico`@cIICddddddddddddddddddejjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01309

>  <Molecule Name 2>
BTM01309

>  <InChI>
InChI=1S/C29H60O13S/c1-2-3-4-5-6-7-8-9-10-11-33-12-13-34-14-15-35-16-17-36-18-19-37-20-21-38-22-23-39-24-25-40-26-27-41-28-29-42-43(30,31)32/h2-29H2,1H3,(H,30,31,32)

>  <InChiKey>
LYKBGSGKGRFVKK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H60O13S

>  <Major_Isotope_Mass>
648.375463

>  <ALogP>
-4.2163

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01309

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VCEYBRAYNLZUEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O10/c1-2-3-4-5-6-7-8-9-10-12-31-14-16-33-18-20-35-22-24-37-26-28-39-29-27-38-25-23-36-21-19-34-17-15-32-13-11-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
VCEYBRAYNLZUEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
568.4186

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 34.641 -0.4999 0.0 0
M  V30 2 C 33.7749 0.0 0.0 0
M  V30 3 O 33.7749 1.0 0.0 0
M  V30 4 C 32.9089 -0.5 0.0 0
M  V30 5 O 32.0429 0.0 0.0 0
M  V30 6 C 32.9089 -1.4999 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 33.7749 -1.9999 0.0 0
M  V30 9 C 32.0429 -2.0 0.0 0
M  V30 10 O 30.3108 0.0 0.0 0
M  V30 11 C 31.1769 -1.5 0.0 0
M  V30 12 O 32.0429 -3.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 30.3108 -2.0 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 O 27.7128 -0.5 0.0 0
M  V30 17 C 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 O 25.1147 0.0 0.0 0
M  V30 20 C 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 O 22.5166 -0.5 0.0 0
M  V30 23 C 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 O 19.9185 0.0 0.0 0
M  V30 26 C 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 O 17.3205 -0.5 0.0 0
M  V30 29 C 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 O 14.7224 0.0 0.0 0
M  V30 32 C 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 O 12.1243 -0.5 0.0 0
M  V30 35 C 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 0.0 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`ppO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUTQQjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01310

>  <Molecule Name 2>
BTM01310

>  <InChI>
InChI=1S/C33H64O15/c1-2-3-4-5-6-7-8-9-10-11-39-12-13-40-14-15-41-16-17-42-18-19-43-20-21-44-22-23-45-24-25-46-26-27-47-33-30(36)28(34)29(35)31(48-33)32(37)38/h28-31,33-36H,2-27H2,1H3,(H,37,38)

>  <InChiKey>
JZTTUOMSNSJGAK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H64O15

>  <Major_Isotope_Mass>
700.424521

>  <ALogP>
-5.6813

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01310

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WJWPVYGUYQUQPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O9/c1-2-3-4-5-6-7-8-9-10-12-29-14-16-31-18-20-33-22-24-35-26-27-36-25-23-34-21-19-32-17-15-30-13-11-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
WJWPVYGUYQUQPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
524.3924

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.5 0.0 0
M  V30 2 O 30.6769 -1.366 0.0 0
M  V30 3 O 31.6769 0.366 0.0 0
M  V30 4 O 30.3108 0.0 0.0 0
M  V30 5 O 32.0429 -1.0 0.0 0
M  V30 6 C 29.4448 -0.5 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 27.7128 -0.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 C 25.9807 -0.5 0.0 0
M  V30 11 O 25.1147 0.0 0.0 0
M  V30 12 C 24.2487 -0.5 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 22.5166 -0.5 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 C 20.7846 -0.5 0.0 0
M  V30 17 O 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 18.1865 0.0 0.0 0
M  V30 20 O 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 O 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 O 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^PCH@HDLBNEK@lfic`@cIICdddddddddddddddddmUUUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01311

>  <Molecule Name 2>
BTM01311

>  <InChI>
InChI=1S/C27H56O12S/c1-2-3-4-5-6-7-8-9-10-11-31-12-13-32-14-15-33-16-17-34-18-19-35-20-21-36-22-23-37-24-25-38-26-27-39-40(28,29)30/h2-27H2,1H3,(H,28,29,30)

>  <InChiKey>
ODCUUKCZVZOYTK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H56O12S

>  <Major_Isotope_Mass>
604.349248

>  <ALogP>
-4.0854

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01311

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WJWPVYGUYQUQPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O9/c1-2-3-4-5-6-7-8-9-10-12-29-14-16-31-18-20-33-22-24-35-26-27-36-25-23-34-21-19-32-17-15-30-13-11-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
WJWPVYGUYQUQPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
524.3924

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 6.0 0.0 0
M  V30 3 O 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 O 10.3923 4.4999 0.0 0
M  V30 6 C 11.2583 5.9999 0.0 0
M  V30 7 C 11.2583 3.9999 0.0 0
M  V30 8 O 11.2583 6.9999 0.0 0
M  V30 9 C 12.1243 5.4999 0.0 0
M  V30 10 O 11.2583 2.9999 0.0 0
M  V30 11 C 12.1243 4.4999 0.0 0
M  V30 12 O 12.9903 6.0 0.0 0
M  V30 13 C 10.3923 2.5 0.0 0
M  V30 14 O 12.9903 3.9999 0.0 0
M  V30 15 C 10.3923 1.4999 0.0 0 CFG=1
M  V30 16 O 9.5262 1.0 0.0 0
M  V30 17 C 11.2583 0.9999 0.0 0 CFG=1
M  V30 18 C 9.5262 0.0 0.0 0 CFG=1
M  V30 19 O 12.1243 1.4999 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0 CFG=1
M  V30 21 O 8.6602 -0.5 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0 CFG=1
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 O 10.3923 -1.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DBNIMKODbfadfyYm_efu}UUDTrjZjjjjjjjjjjjarARJYRj@@ !Be{u~Wu\B_hBWo]_|oe?W@gy@e{vWoT`BUpI~PD`BepJ~@I^}?hAH@i\BUpKHoWy@R@KHoT`BrKuH@lb}R@KHoT`B

>  <Molecule Name>
BTM01312

>  <Molecule Name 2>
BTM01312

>  <InChI>
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-10-31-21-17(27)14(24)13(23)12(33-21)11-32-22-18(28)15(25)16(26)19(34-22)20(29)30/h12-19,21-28H,2-11H2,1H3,(H,29,30)/t12-,13-,14+,15?,16?,17-,18?,19?,21-,22?/m1/s1

>  <InChiKey>
YULPXMIPKFUCDK-NRKJRQFJSA-N

>  <SMILES>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O12

>  <Major_Isotope_Mass>
496.251977

>  <ALogP>
-6.093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01312

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1

>  <Precursor_InChIKey>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_Major_Isotope_Mass>
320.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 5.4999 0.0 0
M  V30 2 C 10.3923 4.5 0.0 0
M  V30 3 O 9.5262 3.9999 0.0 0
M  V30 4 C 11.2583 3.9999 0.0 0
M  V30 5 O 11.2583 2.9999 0.0 0
M  V30 6 C 12.1243 4.4999 0.0 0
M  V30 7 C 12.1243 2.4999 0.0 0
M  V30 8 O 12.1243 5.4999 0.0 0
M  V30 9 C 12.9903 3.9999 0.0 0
M  V30 10 O 12.1243 1.4999 0.0 0
M  V30 11 C 12.9903 2.9999 0.0 0
M  V30 12 O 13.8564 4.4999 0.0 0
M  V30 13 C 11.2583 0.9999 0.0 0 CFG=1
M  V30 14 O 13.8564 2.4999 0.0 0
M  V30 15 C 10.3923 1.4999 0.0 0 CFG=2
M  V30 16 C 11.2583 0.0 0.0 0 CFG=2
M  V30 17 O 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 0.9999 0.0 0 CFG=1
M  V30 19 O 10.3923 -0.5 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 O 8.6602 1.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0 CFG=1
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 O 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DBNIMK@dbfndfyYm^ynUUUDTRjZjjjjjjjjjjj`rNKqQRj@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|bOsW_[z@_c|w_M_|bOsWo[z@bGuW_C\}UwpwOU]|MsuW_C\}UwpwOU]|

>  <Molecule Name>
BTM01313

>  <Molecule Name 2>
BTM01313

>  <InChI>
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-10-31-21-17(28)15(26)18(12(11-23)32-21)33-22-16(27)13(24)14(25)19(34-22)20(29)30/h12-19,21-28H,2-11H2,1H3,(H,29,30)/t12-,13?,14?,15-,16?,17-,18-,19?,21-,22?/m1/s1

>  <InChiKey>
KXNGEDNBTGMKBG-JGIDOAMSSA-N

>  <SMILES>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O12

>  <Major_Isotope_Mass>
496.251977

>  <ALogP>
-6.093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01313

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1

>  <Precursor_InChIKey>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_Major_Isotope_Mass>
320.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.4999 0.0 0
M  V30 3 O 13.8564 1.4999 0.0 0
M  V30 4 C 12.9903 2.9999 0.0 0
M  V30 5 O 12.1243 2.4999 0.0 0
M  V30 6 C 12.9903 3.9999 0.0 0
M  V30 7 C 11.2583 2.9999 0.0 0
M  V30 8 O 13.8564 4.4999 0.0 0
M  V30 9 C 12.1243 4.4999 0.0 0
M  V30 10 O 10.3923 2.4999 0.0 0
M  V30 11 C 11.2583 3.9999 0.0 0
M  V30 12 O 12.1243 5.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0 CFG=2
M  V30 14 O 10.3923 4.5 0.0 0
M  V30 15 C 9.5262 1.0 0.0 0 CFG=1
M  V30 16 C 11.2583 0.9999 0.0 0 CFG=2
M  V30 17 O 8.6602 1.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0 CFG=1
M  V30 19 O 12.1243 1.4999 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0 CFG=2
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 8.6602 -0.5 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 O 12.9903 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DBNIMK@dbjadfyYm^yn}]UUDTrJZjjjjjjjjjjj`qNSqQSI@@ !BRKuH?Gy_U{wHO_x?rOr~wu\}rCuHOY\B_e|woWz@?e~W?D`BepH~@E\}odBW?D`BUsvW?E\}e?qWOY_|UsvW?E\}

>  <Molecule Name>
BTM01314

>  <Molecule Name 2>
BTM01314

>  <InChI>
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-10-31-21-17(28)18(13(24)12(11-23)32-21)33-22-16(27)14(25)15(26)19(34-22)20(29)30/h12-19,21-28H,2-11H2,1H3,(H,29,30)/t12-,13-,14?,15?,16?,17-,18+,19?,21-,22?/m1/s1

>  <InChiKey>
DUFFAGKLIHUQFK-GWAGHOLASA-N

>  <SMILES>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O12

>  <Major_Isotope_Mass>
496.251977

>  <ALogP>
-6.093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01314

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1

>  <Precursor_InChIKey>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_Major_Isotope_Mass>
320.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 5.4999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 O 11.2583 3.9999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 O 9.5262 3.0 0.0 0
M  V30 6 C 8.6602 4.5 0.0 0
M  V30 7 C 8.6602 2.5 0.0 0
M  V30 8 O 8.6602 5.5 0.0 0
M  V30 9 C 7.7942 4.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 C 7.7942 3.0 0.0 0
M  V30 12 O 6.9282 4.5 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0 CFG=1
M  V30 14 O 6.9282 2.5 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0 CFG=1
M  V30 16 C 10.3923 1.4999 0.0 0 CFG=1
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 O 8.6602 -0.5 0.0 0
M  V30 19 O 10.3923 2.4999 0.0 0
M  V30 20 C 11.2583 0.9999 0.0 0 CFG=1
M  V30 21 C 11.2583 0.0 0.0 0 CFG=1
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 O 12.1243 1.4999 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DBNIMK@hdfidfyYm^yeuwUUDTrJZjjjjjjjjjjj`rNSrYPj@@ !B_`@w_@a|BKu~@OA|MpHHoHb}_`A~@Gx?BGrHoW^}?g|H@c_|_k|wOXa}M{u~Op`BMsvH_P`BbGtH@ha}B@JH_P`B

>  <Molecule Name>
BTM01315

>  <Molecule Name 2>
BTM01315

>  <InChI>
InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-10-31-22-19(15(26)13(24)12(11-23)32-22)34-21-17(28)14(25)16(27)18(33-21)20(29)30/h12-19,21-28H,2-11H2,1H3,(H,29,30)/t12-,13-,14?,15+,16?,17?,18?,19-,21?,22-/m1/s1

>  <InChiKey>
NGELTWGEFCSQEZ-VFEOXRQVSA-N

>  <SMILES>
[C@H]1(OCCCCCCCCCC)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O12

>  <Major_Isotope_Mass>
496.251977

>  <ALogP>
-6.093

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01315

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1

>  <Precursor_InChIKey>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_Major_Isotope_Mass>
320.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 3.9999 0.0 0
M  V30 2 O 12.2583 3.9999 0.0 0
M  V30 3 O 10.2583 4.0 0.0 0
M  V30 4 O 11.2583 2.9999 0.0 0
M  V30 5 O 11.2583 4.9999 0.0 0
M  V30 6 C 10.3923 2.5 0.0 0
M  V30 7 C 10.3923 1.4999 0.0 0 CFG=1
M  V30 8 O 9.5262 1.0 0.0 0
M  V30 9 C 11.2583 0.9999 0.0 0 CFG=1
M  V30 10 C 9.5262 0.0 0.0 0 CFG=1
M  V30 11 O 12.1243 1.4999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0 CFG=1
M  V30 13 O 8.6602 -0.5 0.0 0
M  V30 14 C 10.3923 -0.5 0.0 0 CFG=1
M  V30 15 O 12.1243 -0.5 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 10.3923 -1.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekAJ@HHpSbcNB@HrRPyQJJYKYIIIZlmUUUUUUUUFPTeMRt@@ !BwrfUxGx?BGpwoWx?M{vHO_y?BOr~os\}bCtHO]]|_c|wO]]|MswW_C\}u?pwO]]|Mst

>  <Molecule Name>
BTM01316

>  <Molecule Name 2>
BTM01316

>  <InChI>
InChI=1S/C16H32O9S/c1-2-3-4-5-6-7-8-9-10-23-16-15(19)14(18)13(17)12(25-16)11-24-26(20,21)22/h12-19H,2-11H2,1H3,(H,20,21,22)/t12-,13-,14+,15-,16-/m1/s1

>  <InChiKey>
YAJDBNJNEMTZFO-IBEHDNSVSA-N

>  <SMILES>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O9S

>  <Major_Isotope_Mass>
400.176704

>  <ALogP>
-4.4971

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01316

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16-/m1/s1

>  <Precursor_InChIKey>
JDRSMPFHFNXQRB-IBEHDNSVSA-N

>  <Precursor_Major_Isotope_Mass>
320.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3827 -5.25 0.0 0
M  V30 2 C 22.0836 -4.5 0.0 0
M  V30 3 O 20.7846 -5.25 0.0 0
M  V30 4 C 22.0836 -3.0 0.0 0
M  V30 5 O 20.7846 -2.25 0.0 0
M  V30 6 C 23.3827 -2.25 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -3.0 0.0 0
M  V30 9 C 23.3827 -0.75 0.0 0
M  V30 10 O 19.4856 0.0 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 O 24.6817 0.0 0.0 0
M  V30 13 N 18.1865 -0.75 0.0 0 CHG=1
M  V30 14 O 22.0836 1.5 0.0 0
M  V30 15 C 16.8875 0.0 0.0 0
M  V30 16 C 17.4365 -2.049 0.0 0
M  V30 17 C 18.9365 -2.049 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9904 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4952 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoapDC@PSdmVMNQSQJJYKRXiIIIIHRfjjjjjjjjj`@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@oR{\{oHoT`BrKuH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01317

>  <Molecule Name 2>
BTM01317

>  <InChI>
InChI=1S/C22H43NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2,3)30-22-19(26)17(24)18(25)20(29-22)21(27)28/h17-20,22,24-26H,4-16H2,1-3H3/p+1

>  <InChiKey>
OKDVOEQIYZTXAF-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCCCCCC)[N+](C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H44NO7

>  <Major_Isotope_Mass>
434.311778

>  <ALogP>
-6.7374

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01317

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONHFWHCMZAJCFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)[N+](C)(C)[O-]

>  <Precursor_InChI>
InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3

>  <Precursor_InChIKey>
ONHFWHCMZAJCFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
257.2718

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 3.4641 1.4999 0.0 0
M  V30 18 O 1.732 1.5 0.0 0
M  V30 19 O 1.732 -1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@X@@HIrVkAbdm\bfbTTrVfbe`eMUUUUMSP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}BOsW_Gx?uwq~@C\}

>  <Molecule Name>
BTM01318

>  <Molecule Name 2>
BTM01318

>  <InChI>
InChI=1S/C10H14O12/c11-1-2(12)5(8(17)18)21-10(3(1)13)22-6(9(19)20)4(14)7(15)16/h1-6,10-14H,(H,15,16)(H,17,18)(H,19,20)

>  <InChiKey>
ZNTQYJCHCKXGEK-UHFFFAOYSA-N

>  <SMILES>
C(C(C(=O)O)O)(C(=O)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O12

>  <Major_Isotope_Mass>
326.048526

>  <ALogP>
-3.3591

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01318

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(=O)O)O)(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0164

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 1.732 -1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@X@@HIrVkNBdm\bfbTTrVaff`eMUUUSUSP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwvH@m_|u{u~@H`Bu?sWoWx@

>  <Molecule Name>
BTM01319

>  <Molecule Name 2>
BTM01319

>  <InChI>
InChI=1S/C10H14O12/c11-1-2(12)6(8(18)19)21-10(5(1)15)22-9(20)4(14)3(13)7(16)17/h1-6,10-15H,(H,16,17)(H,18,19)

>  <InChiKey>
TXSBIBGWBXPCBZ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(=O)O)O)(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O12

>  <Major_Isotope_Mass>
326.048526

>  <ALogP>
-3.5166

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01319

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(=O)O)O)(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0164

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 1.4999 0.0 0
M  V30 10 O 1.732 1.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglI`HSBFUNpBLddNbbebuTuL@@ !B|wbt^M]}bGwW@gx@uwwW?Hc|_c?W@m]}_`@

>  <Molecule Name>
BTM01320

>  <Molecule Name 2>
BTM01320

>  <InChI>
InChI=1S/C4H6O9S/c5-1(3(6)7)2(4(8)9)13-14(10,11)12/h1-2,5H,(H,6,7)(H,8,9)(H,10,11,12)

>  <InChiKey>
BFZVSMCNHTWZLJ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(=O)O)O)(C(=O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H6O9S

>  <Major_Isotope_Mass>
229.973253

>  <ALogP>
-1.7632

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01320

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(=O)O)O)(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0164

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 O 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnN@IABXSmIn{mYjjZf@@ !Buwu~O}\B_`CW_Wx?u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM01321

>  <Molecule Name 2>
BTM01321

>  <InChI>
InChI=1S/C6H9NO7/c8-2(9)1-7-5(12)3(10)4(11)6(13)14/h3-4,10-11H,1H2,(H,7,12)(H,8,9)(H,13,14)

>  <InChiKey>
QRNQBFMNUDLJRW-UHFFFAOYSA-N

>  <SMILES>
C(C(C(=O)O)O)(C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H9NO7

>  <Major_Isotope_Mass>
207.037902

>  <ALogP>
-2.551

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01321

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(=O)O)O)(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

>  <Precursor_InChIKey>
FEWJPZIEWOKRBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0164

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 N 6.4952 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 O 5.1961 -2.25 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 O 3.8971 1.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 1.848 -2.049 0.0 0
M  V30 25 C 3.348 -2.049 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`h@@`PSdmVRVZS\lvojw]HeMUUUUTuUT@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoWy_R@I~PLb}R@KtnwN{rKt

>  <Molecule Name>
BTM01322

>  <Molecule Name 2>
BTM01322

>  <InChI>
InChI=1S/C15H27NO10/c1-15(2,6-17)11(21)12(22)16-4-3-5-25-14-9(20)7(18)8(19)10(26-14)13(23)24/h7-11,14,17-21H,3-6H2,1-2H3,(H,16,22)(H,23,24)

>  <InChiKey>
USNOOKVJYOZXCK-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27NO10

>  <Major_Isotope_Mass>
381.163496

>  <ALogP>
-3.1565

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01322

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 -3.0 0.0 0
M  V30 2 C 12.9904 -2.25 0.0 0
M  V30 3 O 12.9904 -0.75 0.0 0
M  V30 4 C 11.6913 -3.0 0.0 0
M  V30 5 O 10.3923 -2.25 0.0 0
M  V30 6 C 11.6913 -4.5 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 O 12.9904 -5.25 0.0 0
M  V30 9 C 10.3923 -5.25 0.0 0
M  V30 10 O 7.7942 -2.25 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 O 10.3923 -6.75 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 7.7942 -5.25 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 O 6.4952 1.5 0.0 0
M  V30 18 N 5.1961 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.8432 1.299 0.0 0
M  V30 21 C 8.3432 1.299 0.0 0
M  V30 22 C 5.1961 -2.25 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 3.8971 -4.5 0.0 0
M  V30 26 O 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`h@H`PSdmVBv^QSQJJYKSQRYGHRfjjjjfjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@_c?W_M]|rnB@JS\}_`CW_C\}uwp

>  <Molecule Name>
BTM01323

>  <Molecule Name 2>
BTM01323

>  <InChI>
InChI=1S/C15H27NO10/c1-15(2,6-18)11(12(22)16-4-3-5-17)26-14-9(21)7(19)8(20)10(25-14)13(23)24/h7-11,14,17-21H,3-6H2,1-2H3,(H,16,22)(H,23,24)

>  <InChiKey>
TZFPZBBGEYNBHP-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)(=O)NCCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27NO10

>  <Major_Isotope_Mass>
381.163496

>  <ALogP>
-3.1565

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01323

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 9.8432 1.299 0.0 0
M  V30 18 C 8.3432 1.299 0.0 0
M  V30 19 O 7.7942 -2.25 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 N 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`h@J`PSdmVRV^QSQJJYKZQRsIHRfjjjjjijj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|mOlK~wx@Msu~O}]|MswW_C\}uwp

>  <Molecule Name>
BTM01324

>  <Molecule Name 2>
BTM01324

>  <InChI>
InChI=1S/C15H27NO10/c1-15(2,11(21)12(22)16-4-3-5-17)6-25-14-9(20)7(18)8(19)10(26-14)13(23)24/h7-11,14,17-21H,3-6H2,1-2H3,(H,16,22)(H,23,24)

>  <InChiKey>
YWQIZUPYGLEHOG-UHFFFAOYSA-N

>  <SMILES>
C(C(C(COC1OC(C(O)=O)C(C(C1O)O)O)(C)C)O)(=O)NCCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27NO10

>  <Major_Isotope_Mass>
381.163496

>  <ALogP>
-3.1565

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01324

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9904 -0.75 0.0 0
M  V30 2 O 12.2404 -2.049 0.0 0
M  V30 3 O 13.7404 0.549 0.0 0
M  V30 4 O 11.6913 0.0 0.0 0
M  V30 5 O 14.2894 -1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0
M  V30 9 N 6.4952 0.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 5.1961 -2.25 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0 CFG=1
M  V30 13 O 3.8971 1.5 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 1.848 -2.049 0.0 0
M  V30 17 C 3.348 -2.049 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqar@APQ`bcQ@DYIH\deMMHejjfjjah`@ !B|wbt^Ha}uwvH?Ha}bOrH_Xc|_`BH_Wx?b@JH__MxmGbH?@

>  <Molecule Name>
BTM01325

>  <Molecule Name 2>
BTM01325

>  <InChI>
InChI=1S/C9H19NO7S/c1-9(2,6-11)7(12)8(13)10-4-3-5-17-18(14,15)16/h7,11-12H,3-6H2,1-2H3,(H,10,13)(H,14,15,16)

>  <InChiKey>
NJZPURWZDMEPNQ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H19NO7S

>  <Major_Isotope_Mass>
285.088223

>  <ALogP>
-1.5606

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01325

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9904 -0.75 0.0 0
M  V30 2 O 12.2404 -2.049 0.0 0
M  V30 3 O 13.7404 0.549 0.0 0
M  V30 4 O 11.6913 0.0 0.0 0
M  V30 5 O 14.2894 -1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 9 C 9.8432 1.299 0.0 0
M  V30 10 C 8.3432 1.299 0.0 0
M  V30 11 O 7.7942 -2.25 0.0 0
M  V30 12 C 6.4952 0.0 0.0 0
M  V30 13 O 6.4952 1.5 0.0 0
M  V30 14 N 5.1961 -0.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqar@KPQ`bcQ@DYIH\iEKLdejjjZjar`@ !B|wbt^Ha}uwvH?Ha}bOrt^?M{_`BH_Wx?bOrH_Xc|bGvH@`

>  <Molecule Name>
BTM01326

>  <Molecule Name 2>
BTM01326

>  <InChI>
InChI=1S/C9H19NO7S/c1-9(2,6-17-18(14,15)16)7(12)8(13)10-4-3-5-11/h7,11-12H,3-6H2,1-2H3,(H,10,13)(H,14,15,16)

>  <InChiKey>
FJFDGCXKYAYFSI-UHFFFAOYSA-N

>  <SMILES>
C(C(C(COS(O)(=O)=O)(C)C)O)(=O)NCCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H19NO7S

>  <Major_Isotope_Mass>
285.088223

>  <ALogP>
-1.5606

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01326

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 9.8432 -1.7009 0.0 0
M  V30 3 O 8.3432 -4.299 0.0 0
M  V30 4 O 7.7942 -2.25 0.0 0
M  V30 5 O 10.3923 -3.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 O 5.1961 -0.75 0.0 0
M  V30 10 N 6.4952 1.5 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 9.8432 1.299 0.0 0
M  V30 13 C 8.3432 1.299 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 O 11.6913 0.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C 3.8971 4.5 0.0 0
M  V30 18 O 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqar@IPQ``gQ@DYIH]EEId\ejijjjaR`@ !BraA@J]\B_c}~@M_|bOq~@M]}bGws^KQxu?rH?M]}u?sW_P

>  <Molecule Name>
BTM01327

>  <Molecule Name 2>
BTM01327

>  <InChI>
InChI=1S/C9H19NO7S/c1-9(2,6-12)7(17-18(14,15)16)8(13)10-4-3-5-11/h7,11-12H,3-6H2,1-2H3,(H,10,13)(H,14,15,16)

>  <InChiKey>
XQYPAFDPDJOUPC-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)OS(O)(=O)=O)(=O)NCCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H19NO7S

>  <Major_Isotope_Mass>
285.088223

>  <ALogP>
-1.5606

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01327

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCO

>  <Precursor_InChI>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

>  <Precursor_InChIKey>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.1314

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 N 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 O 16.8874 1.5 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo`H@O@PSdmVbdwKMkzvjjjheMUUUUSUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01328

>  <Molecule Name 2>
BTM01328

>  <InChI>
InChI=1S/C22H41NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24)23-14-15-30-22-19(27)17(25)18(26)20(31-22)21(28)29/h17-20,22,25-27H,2-15H2,1H3,(H,23,24)(H,28,29)

>  <InChiKey>
DFRGQYBUHAFJHG-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCC)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41NO8

>  <Major_Isotope_Mass>
447.283217

>  <ALogP>
-5.7985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01328

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHIXEZNTXMFXEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
JHIXEZNTXMFXEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 N 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 O 16.8874 1.5 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmaR@NPQ`d`AFRRGIJYIIIIIKUTuUUUP@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwt

>  <Molecule Name>
BTM01329

>  <Molecule Name 2>
BTM01329

>  <InChI>
InChI=1S/C16H33NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22-23(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)

>  <InChiKey>
BURKWQBTDIHHKA-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCC)(NCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H33NO5S

>  <Major_Isotope_Mass>
351.207944

>  <ALogP>
-4.2026

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01329

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHIXEZNTXMFXEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
JHIXEZNTXMFXEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.2511

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 51.0954 3.0 0.0 0
M  V30 2 C 50.2294 2.5 0.0 0
M  V30 3 O 49.3634 3.0 0.0 0
M  V30 4 C 50.2294 1.5 0.0 0
M  V30 5 O 49.3634 1.0 0.0 0
M  V30 6 C 51.0954 1.0 0.0 0
M  V30 7 C 49.3634 0.0 0.0 0
M  V30 8 O 51.9615 1.5 0.0 0
M  V30 9 C 51.0954 0.0 0.0 0
M  V30 10 O 48.4974 -0.5 0.0 0
M  V30 11 C 50.2294 -0.4999 0.0 0
M  V30 12 O 51.9615 -0.4999 0.0 0
M  V30 13 C 47.6313 0.0 0.0 0
M  V30 14 O 50.2294 -1.4999 0.0 0
M  V30 15 C 46.7653 -0.5 0.0 0
M  V30 16 O 45.8993 0.0 0.0 0
M  V30 17 C 45.0333 -0.5 0.0 0
M  V30 18 C 44.1672 0.0 0.0 0
M  V30 19 O 43.3012 -0.5 0.0 0
M  V30 20 C 42.4352 0.0 0.0 0
M  V30 21 C 41.5692 -0.5 0.0 0
M  V30 22 O 40.7031 0.0 0.0 0
M  V30 23 C 39.8371 -0.5 0.0 0
M  V30 24 C 38.9711 0.0 0.0 0
M  V30 25 O 38.1051 -0.5 0.0 0
M  V30 26 C 37.239 0.0 0.0 0
M  V30 27 C 36.373 -0.5 0.0 0
M  V30 28 O 35.507 0.0 0.0 0
M  V30 29 C 34.641 -0.5 0.0 0
M  V30 30 C 33.7749 0.0 0.0 0
M  V30 31 O 32.9089 -0.5 0.0 0
M  V30 32 C 32.0429 0.0 0.0 0
M  V30 33 C 31.1769 -0.5 0.0 0
M  V30 34 O 30.3108 0.0 0.0 0
M  V30 35 C 29.4448 -0.5 0.0 0
M  V30 36 C 28.5788 0.0 0.0 0
M  V30 37 O 27.7128 -0.5 0.0 0
M  V30 38 C 26.8467 0.0 0.0 0
M  V30 39 C 25.9807 -0.5 0.0 0
M  V30 40 O 25.1147 0.0 0.0 0
M  V30 41 C 24.2487 -0.5 0.0 0
M  V30 42 C 23.3826 0.0 0.0 0
M  V30 43 O 22.5166 -0.5 0.0 0
M  V30 44 C 21.6506 0.0 0.0 0
M  V30 45 C 20.7846 -0.5 0.0 0
M  V30 46 O 19.9185 0.0 0.0 0
M  V30 47 C 19.0525 -0.5 0.0 0
M  V30 48 C 18.1865 0.0 0.0 0
M  V30 49 O 17.3205 -0.5 0.0 0
M  V30 50 C 16.4544 0.0 0.0 0
M  V30 51 C 15.5884 -0.5 0.0 0
M  V30 52 O 14.7224 0.0 0.0 0
M  V30 53 C 13.8564 -0.5 0.0 0
M  V30 54 C 12.9903 0.0 0.0 0
M  V30 55 O 12.1243 -0.5 0.0 0
M  V30 56 C 11.2583 0.0 0.0 0
M  V30 57 C 10.3923 -0.5 0.0 0
M  V30 58 O 9.5262 0.0 0.0 0
M  V30 59 C 8.6602 -0.5 0.0 0
M  V30 60 C 7.7942 0.0 0.0 0
M  V30 61 C 6.9282 -0.5 0.0 0
M  V30 62 C 6.0621 0.0 0.0 0
M  V30 63 C 5.1961 -0.5 0.0 0
M  V30 64 C 4.3301 0.0 0.0 0
M  V30 65 C 3.4641 -0.5 0.0 0
M  V30 66 C 2.598 0.0 0.0 0
M  V30 67 C 1.732 -0.5 0.0 0
M  V30 68 C 0.866 0.0 0.0 0
M  V30 69 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjMD@t@@@B@apdZKGaITF[GdHerUV`vYmNR[efu}UUUUUUUUUUUUUUUUUQBajjjjjjjjjjjjjjjjjjjjjjh@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01330

>  <Molecule Name 2>
BTM01330

>  <InChI>
InChI=1S/C47H92O22/c1-2-3-4-5-6-7-8-9-10-11-53-12-13-54-14-15-55-16-17-56-18-19-57-20-21-58-22-23-59-24-25-60-26-27-61-28-29-62-30-31-63-32-33-64-34-35-65-36-37-66-38-39-67-40-41-68-47-44(50)42(48)43(49)45(69-47)46(51)52/h42-45,47-50H,2-41H2,1H3,(H,51,52)

>  <InChiKey>
SYKOOAPFKXAYBM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H92O22

>  <Major_Isotope_Mass>
1008.608025

>  <ALogP>
-6.5976

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01330

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POYFJIXLZDJKIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O16/c1-2-3-4-5-6-7-8-9-10-12-43-14-16-45-18-20-47-22-24-49-26-28-51-30-32-53-34-36-55-38-40-57-41-39-56-37-35-54-33-31-52-29-27-50-25-23-48-21-19-46-17-15-44-13-11-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
POYFJIXLZDJKIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
832.5759

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 49.3634 0.0 0.0 0
M  V30 2 O 49.8634 -0.866 0.0 0
M  V30 3 O 48.8634 0.866 0.0 0
M  V30 4 O 48.4974 -0.5 0.0 0
M  V30 5 O 50.2294 0.5 0.0 0
M  V30 6 C 47.6313 0.0 0.0 0
M  V30 7 C 46.7653 -0.5 0.0 0
M  V30 8 O 45.8993 0.0 0.0 0
M  V30 9 C 45.0333 -0.5 0.0 0
M  V30 10 C 44.1672 0.0 0.0 0
M  V30 11 O 43.3012 -0.5 0.0 0
M  V30 12 C 42.4352 0.0 0.0 0
M  V30 13 C 41.5692 -0.5 0.0 0
M  V30 14 O 40.7031 0.0 0.0 0
M  V30 15 C 39.8371 -0.5 0.0 0
M  V30 16 C 38.9711 0.0 0.0 0
M  V30 17 O 38.1051 -0.5 0.0 0
M  V30 18 C 37.239 0.0 0.0 0
M  V30 19 C 36.373 -0.5 0.0 0
M  V30 20 O 35.507 0.0 0.0 0
M  V30 21 C 34.641 -0.5 0.0 0
M  V30 22 C 33.7749 0.0 0.0 0
M  V30 23 O 32.9089 -0.5 0.0 0
M  V30 24 C 32.0429 0.0 0.0 0
M  V30 25 C 31.1769 -0.5 0.0 0
M  V30 26 O 30.3108 0.0 0.0 0
M  V30 27 C 29.4448 -0.5 0.0 0
M  V30 28 C 28.5788 0.0 0.0 0
M  V30 29 O 27.7128 -0.5 0.0 0
M  V30 30 C 26.8467 0.0 0.0 0
M  V30 31 C 25.9807 -0.5 0.0 0
M  V30 32 O 25.1147 0.0 0.0 0
M  V30 33 C 24.2487 -0.5 0.0 0
M  V30 34 C 23.3826 0.0 0.0 0
M  V30 35 O 22.5166 -0.5 0.0 0
M  V30 36 C 21.6506 0.0 0.0 0
M  V30 37 C 20.7846 -0.5 0.0 0
M  V30 38 O 19.9185 0.0 0.0 0
M  V30 39 C 19.0525 -0.5 0.0 0
M  V30 40 C 18.1865 0.0 0.0 0
M  V30 41 O 17.3205 -0.5 0.0 0
M  V30 42 C 16.4544 0.0 0.0 0
M  V30 43 C 15.5884 -0.5 0.0 0
M  V30 44 O 14.7224 0.0 0.0 0
M  V30 45 C 13.8564 -0.5 0.0 0
M  V30 46 C 12.9903 0.0 0.0 0
M  V30 47 O 12.1243 -0.5 0.0 0
M  V30 48 C 11.2583 0.0 0.0 0
M  V30 49 C 10.3923 -0.5 0.0 0
M  V30 50 O 9.5262 0.0 0.0 0
M  V30 51 C 8.6602 -0.5 0.0 0
M  V30 52 C 7.7942 0.0 0.0 0
M  V30 53 C 6.9282 -0.5 0.0 0
M  V30 54 C 6.0621 0.0 0.0 0
M  V30 55 C 5.1961 -0.5 0.0 0
M  V30 56 C 4.3301 0.0 0.0 0
M  V30 57 C 3.4641 -0.5 0.0 0
M  V30 58 C 2.598 0.0 0.0 0
M  V30 59 C 1.732 -0.5 0.0 0
M  V30 60 C 0.866 0.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekspLh@HDLBNEK@lficodZQ]WXp@cIICdddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01331

>  <Molecule Name 2>
BTM01331

>  <InChI>
InChI=1S/C41H84O19S/c1-2-3-4-5-6-7-8-9-10-11-45-12-13-46-14-15-47-16-17-48-18-19-49-20-21-50-22-23-51-24-25-52-26-27-53-28-29-54-30-31-55-32-33-56-34-35-57-36-37-58-38-39-59-40-41-60-61(42,43)44/h2-41H2,1H3,(H,42,43,44)

>  <InChiKey>
QJYXXXQQRRNPSH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H84O19S

>  <Major_Isotope_Mass>
912.532751

>  <ALogP>
-5.0017

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01331

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POYFJIXLZDJKIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C41H84O16/c1-2-3-4-5-6-7-8-9-10-12-43-14-16-45-18-20-47-22-24-49-26-28-51-30-32-53-34-36-55-38-40-57-41-39-56-37-35-54-33-31-52-29-27-50-25-23-48-21-19-46-17-15-44-13-11-42/h42H,2-41H2,1H3

>  <Precursor_InChIKey>
POYFJIXLZDJKIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
832.5759

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleap@D`PSdmVR[efu{TRhiZjjjjjh@@ !B_g?po[_}mwq~ow_}|Kvw@{]|_k~~_{^}mwu~_{^|m{vwo[^|

>  <Molecule Name>
BTM01332

>  <Molecule Name 2>
BTM01332

>  <InChI>
InChI=1S/C11H19NO7/c13-6-7(14)9(10(16)17)19-11(8(6)15)18-5-1-3-12-4-2-5/h5-9,11-15H,1-4H2,(H,16,17)

>  <InChiKey>
IAYDTEUXOLQFQJ-UHFFFAOYSA-N

>  <SMILES>
O(C1CCNCC1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19NO7

>  <Major_Isotope_Mass>
277.116152

>  <ALogP>
-3.1286

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01332

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDOWRFHMPULYOA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CCNCC1

>  <Precursor_InChI>
InChI=1S/C5H11NO/c7-5-1-3-6-4-2-5/h5-7H,1-4H2

>  <Precursor_InChIKey>
HDOWRFHMPULYOA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
101.084

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 N -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvB`EaLH@cIIChdiUZjj`@ !BPA[JK}]}_`A~Oxa}uwu~Owx?uwt

>  <Molecule Name>
BTM01333

>  <Molecule Name 2>
BTM01333

>  <InChI>
InChI=1S/C5H11NO4S/c7-11(8,9)10-5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9)

>  <InChiKey>
WCGSFWUTRSUNRW-UHFFFAOYSA-N

>  <SMILES>
O(C1CCNCC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H11NO4S

>  <Major_Isotope_Mass>
181.040879

>  <ALogP>
-1.5327

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01333

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDOWRFHMPULYOA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CCNCC1

>  <Precursor_InChI>
InChI=1S/C5H11NO/c7-5-1-3-6-4-2-5/h5-7H,1-4H2

>  <Precursor_InChIKey>
HDOWRFHMPULYOA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
101.084

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~jjbTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01334

>  <Molecule Name 2>
BTM01334

>  <InChI>
InChI=1S/C16H30O7/c1-2-3-4-5-6-7-8-9-10-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

>  <InChiKey>
KEEOEWBDLMXSMK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-4.3461

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01334

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyIIIIZjjj`@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01335

>  <Molecule Name 2>
BTM01335

>  <InChI>
InChI=1S/C10H22O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H,11,12,13)

>  <InChiKey>
CSMFSDCPJHNZRY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
-2.7502

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01335

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.7128 -0.4999 0.0 0
M  V30 2 C 26.8467 0.0 0.0 0
M  V30 3 O 26.8467 1.0 0.0 0
M  V30 4 C 25.9807 -0.4999 0.0 0
M  V30 5 O 25.1147 0.0 0.0 0
M  V30 6 C 25.9807 -1.4999 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 26.8467 -1.9999 0.0 0
M  V30 9 C 25.1147 -2.0 0.0 0
M  V30 10 O 23.3826 0.0 0.0 0
M  V30 11 C 24.2487 -1.5 0.0 0
M  V30 12 O 25.1147 -2.9999 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 23.3826 -2.0 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 O 20.7846 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 O 18.1865 0.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 15.5884 -0.5 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 O 12.9903 0.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPM@@@DBNIMKODjadfyYm_UUUUUUUUDTZjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01336

>  <Molecule Name 2>
BTM01336

>  <InChI>
InChI=1S/C29H56O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-35-16-17-36-18-19-37-20-21-38-22-23-39-29-26(32)24(30)25(31)27(40-29)28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)

>  <InChiKey>
COJXBDZOKPNBQT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H56O11

>  <Major_Isotope_Mass>
580.382263

>  <ALogP>
-6.3097

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01336

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOHSKJKXQZCAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25-18-20-27-22-23-28-21-19-26-17-15-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
GAOHSKJKXQZCAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.3501

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.75 0.0 0
M  V30 2 O 35.623 -2.049 0.0 0
M  V30 3 O 37.123 0.549 0.0 0
M  V30 4 O 35.074 0.0 0.0 0
M  V30 5 O 37.6721 -1.4999 0.0 0
M  V30 6 C 33.7749 -0.75 0.0 0
M  V30 7 C 32.4759 0.0 0.0 0
M  V30 8 O 31.1769 -0.75 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 C 28.5788 -0.75 0.0 0
M  V30 11 O 27.2798 0.0 0.0 0
M  V30 12 C 25.9807 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 23.3826 -0.75 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_`AH@HDLBNEK@`@cIICdddddddddddddmUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01337

>  <Molecule Name 2>
BTM01337

>  <InChI>
InChI=1S/C23H48O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-16-17-28-18-19-29-20-21-30-22-23-31-32(24,25)26/h2-23H2,1H3,(H,24,25,26)

>  <InChiKey>
NAGNEPIEKRAGAP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H48O8S

>  <Major_Isotope_Mass>
484.306989

>  <ALogP>
-4.7138

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01337

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOHSKJKXQZCAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25-18-20-27-22-23-28-21-19-26-17-15-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
GAOHSKJKXQZCAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.3501

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.6817 4.5 0.0 0
M  V30 2 C 23.3827 3.75 0.0 0
M  V30 3 O 22.0836 4.5 0.0 0
M  V30 4 C 23.3827 2.25 0.0 0
M  V30 5 O 22.0836 1.5 0.0 0
M  V30 6 C 24.6817 1.5 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 25.9807 2.25 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 O 20.7846 -0.75 0.0 0
M  V30 11 C 23.3827 -0.75 0.0 0
M  V30 12 O 25.9807 -0.75 0.0 0
M  V30 13 N 19.4855 0.0 0.0 0 CHG=1
M  V30 14 O 23.3827 -2.25 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 20.2356 1.299 0.0 0
M  V30 17 C 18.7355 1.299 0.0 0
M  V30 18 C 16.8875 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foapDC@PSdmVMNQSQJJYKRXiIIIIIBTuUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01338

>  <Molecule Name 2>
BTM01338

>  <InChI>
InChI=1S/C23H45NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(2,3)31-23-20(27)18(25)19(26)21(30-23)22(28)29/h18-21,23,25-27H,4-17H2,1-3H3/p+1

>  <InChiKey>
INPLHHNYAWTAIZ-UHFFFAOYSA-O

>  <SMILES>
[N+](CCCCCCCCCCCCCCC)(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H46NO7

>  <Major_Isotope_Mass>
448.327428

>  <ALogP>
-7.0254

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01338

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLPZOAYAGDEIHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](CCCCCCCCCCCCCCC)(C)(C)[O-]

>  <Precursor_InChI>
InChI=1S/C17H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)19/h4-17H2,1-3H3

>  <Precursor_InChIKey>
DLPZOAYAGDEIHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.2875

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.5 0.0 0
M  V30 2 C 35.507 0.0 0.0 0
M  V30 3 O 35.507 0.9999 0.0 0
M  V30 4 C 34.641 -0.4999 0.0 0
M  V30 5 O 33.7749 0.0 0.0 0
M  V30 6 C 34.641 -1.5 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 35.507 -2.0 0.0 0
M  V30 9 C 33.7749 -1.9999 0.0 0
M  V30 10 O 32.0429 0.0 0.0 0
M  V30 11 C 32.9089 -1.4999 0.0 0
M  V30 12 O 33.7749 -2.9999 0.0 0
M  V30 13 C 31.1769 -0.5 0.0 0
M  V30 14 O 32.0429 -1.9999 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 O 29.4448 -0.5 0.0 0
M  V30 17 C 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 O 26.8467 0.0 0.0 0
M  V30 20 C 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 O 24.2487 -0.5 0.0 0
M  V30 23 C 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 O 21.6506 0.0 0.0 0
M  V30 26 C 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 O 19.0525 -0.5 0.0 0
M  V30 29 C 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 C 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 O 13.8564 -0.5 0.0 0
M  V30 35 C 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 O 11.2583 0.0 0.0 0
M  V30 38 C 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edtpO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUQEFjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01339

>  <Molecule Name 2>
BTM01339

>  <InChI>
InChI=1S/C35H68O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-14-15-42-16-17-43-18-19-44-20-21-45-22-23-46-24-25-47-26-27-48-28-29-49-35-32(38)30(36)31(37)33(50-35)34(39)40/h30-33,35-38H,2-29H2,1H3,(H,39,40)

>  <InChiKey>
GHSCPYXIDLBUTR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H68O15

>  <Major_Isotope_Mass>
728.455821

>  <ALogP>
-6.2573

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01339

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFVNYTSHNSXEMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O9/c1-2-3-4-5-6-7-8-9-10-11-12-14-31-16-18-33-20-22-35-24-26-37-28-29-38-27-25-36-23-21-34-19-17-32-15-13-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
DFVNYTSHNSXEMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
552.4237

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.9089 -0.5 0.0 0
M  V30 2 O 32.4089 -1.366 0.0 0
M  V30 3 O 33.4089 0.366 0.0 0
M  V30 4 O 32.0429 0.0 0.0 0
M  V30 5 O 33.7749 -0.9999 0.0 0
M  V30 6 C 31.1769 -0.5 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 29.4448 -0.5 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 C 27.7128 -0.5 0.0 0
M  V30 11 O 26.8467 0.0 0.0 0
M  V30 12 C 25.9807 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 24.2487 -0.5 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 C 22.5166 -0.5 0.0 0
M  V30 17 O 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 O 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 O 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 O 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 O 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeYPCH@HDLBNEK@lfic`@cIICddddddddddddddddddmUUUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01340

>  <Molecule Name 2>
BTM01340

>  <InChI>
InChI=1S/C29H60O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-33-14-15-34-16-17-35-18-19-36-20-21-37-22-23-38-24-25-39-26-27-40-28-29-41-42(30,31)32/h2-29H2,1H3,(H,30,31,32)

>  <InChiKey>
VMVQDUSWHRVLBE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H60O12S

>  <Major_Isotope_Mass>
632.380548

>  <ALogP>
-4.6614

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01340

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFVNYTSHNSXEMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H60O9/c1-2-3-4-5-6-7-8-9-10-11-12-14-31-16-18-33-20-22-35-24-26-37-28-29-38-27-25-36-23-21-34-19-17-32-15-13-30/h30H,2-29H2,1H3

>  <Precursor_InChIKey>
DFVNYTSHNSXEMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
552.4237

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 44.1672 2.9999 0.0 0
M  V30 2 C 43.3012 2.5 0.0 0
M  V30 3 O 42.4352 3.0 0.0 0
M  V30 4 C 43.3012 1.4999 0.0 0
M  V30 5 O 42.4352 1.0 0.0 0
M  V30 6 C 44.1672 0.9999 0.0 0
M  V30 7 C 42.4352 0.0 0.0 0
M  V30 8 O 45.0333 1.4999 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 O 41.5692 -0.5 0.0 0
M  V30 11 C 43.3012 -0.4999 0.0 0
M  V30 12 O 45.0333 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 43.3012 -1.5 0.0 0
M  V30 15 C 39.8371 -0.5 0.0 0
M  V30 16 O 38.9711 0.0 0.0 0
M  V30 17 C 38.1051 -0.5 0.0 0
M  V30 18 C 37.239 0.0 0.0 0
M  V30 19 O 36.373 -0.5 0.0 0
M  V30 20 C 35.507 0.0 0.0 0
M  V30 21 C 34.641 -0.5 0.0 0
M  V30 22 O 33.7749 0.0 0.0 0
M  V30 23 C 32.9089 -0.5 0.0 0
M  V30 24 C 32.0429 0.0 0.0 0
M  V30 25 O 31.1769 -0.5 0.0 0
M  V30 26 C 30.3108 0.0 0.0 0
M  V30 27 C 29.4448 -0.5 0.0 0
M  V30 28 O 28.5788 0.0 0.0 0
M  V30 29 C 27.7128 -0.5 0.0 0
M  V30 30 C 26.8467 0.0 0.0 0
M  V30 31 O 25.9807 -0.5 0.0 0
M  V30 32 C 25.1147 0.0 0.0 0
M  V30 33 C 24.2487 -0.5 0.0 0
M  V30 34 O 23.3826 0.0 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 21.6506 0.0 0.0 0
M  V30 37 O 20.7846 -0.5 0.0 0
M  V30 38 C 19.9185 0.0 0.0 0
M  V30 39 C 19.0525 -0.5 0.0 0
M  V30 40 O 18.1865 0.0 0.0 0
M  V30 41 C 17.3205 -0.5 0.0 0
M  V30 42 C 16.4544 0.0 0.0 0
M  V30 43 O 15.5884 -0.5 0.0 0
M  V30 44 C 14.7224 0.0 0.0 0
M  V30 45 C 13.8564 -0.5 0.0 0
M  V30 46 O 12.9903 0.0 0.0 0
M  V30 47 C 12.1243 -0.5 0.0 0
M  V30 48 C 11.2583 0.0 0.0 0
M  V30 49 C 10.3923 -0.5 0.0 0
M  V30 50 C 9.5262 0.0 0.0 0
M  V30 51 C 8.6602 -0.5 0.0 0
M  V30 52 C 7.7942 0.0 0.0 0
M  V30 53 C 6.9282 -0.5 0.0 0
M  V30 54 C 6.0621 0.0 0.0 0
M  V30 55 C 5.1961 -0.5 0.0 0
M  V30 56 C 4.3301 0.0 0.0 0
M  V30 57 C 3.4641 -0.5 0.0 0
M  V30 58 C 2.598 0.0 0.0 0
M  V30 59 C 1.732 -0.5 0.0 0
M  V30 60 C 0.866 0.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek{pD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01341

>  <Molecule Name 2>
BTM01341

>  <InChI>
InChI=1S/C43H84O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-49-16-17-50-18-19-51-20-21-52-22-23-53-24-25-54-26-27-55-28-29-56-30-31-57-32-33-58-34-35-59-36-37-60-43-40(46)38(44)39(45)41(61-43)42(47)48/h38-41,43-46H,2-37H2,1H3,(H,47,48)

>  <InChiKey>
COYOZVUMIWVEBE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H84O18

>  <Major_Isotope_Mass>
888.565766

>  <ALogP>
-7.226

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01341

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ABYLRKFVNRQLQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-39-18-20-41-22-24-43-26-28-45-30-32-47-34-36-49-37-35-48-33-31-46-29-27-44-25-23-42-21-19-40-17-15-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
ABYLRKFVNRQLQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
712.5336

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 42.4352 0.0 0.0 0
M  V30 2 O 42.9352 -0.866 0.0 0
M  V30 3 O 41.9352 0.866 0.0 0
M  V30 4 O 41.5692 -0.5 0.0 0
M  V30 5 O 43.3012 0.4999 0.0 0
M  V30 6 C 40.7031 0.0 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 38.9711 0.0 0.0 0
M  V30 9 C 38.1051 -0.5 0.0 0
M  V30 10 C 37.239 0.0 0.0 0
M  V30 11 O 36.373 -0.5 0.0 0
M  V30 12 C 35.507 0.0 0.0 0
M  V30 13 C 34.641 -0.5 0.0 0
M  V30 14 O 33.7749 0.0 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 C 32.0429 0.0 0.0 0
M  V30 17 O 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 C 29.4448 -0.5 0.0 0
M  V30 20 O 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 C 26.8467 0.0 0.0 0
M  V30 23 O 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 C 24.2487 -0.5 0.0 0
M  V30 26 O 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 21.6506 0.0 0.0 0
M  V30 29 O 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 C 19.0525 -0.5 0.0 0
M  V30 32 O 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 C 16.4544 0.0 0.0 0
M  V30 35 O 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 C 13.8564 -0.5 0.0 0
M  V30 38 O 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 C 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejrpOH@HDLBNEK@lficodZP@cIICdddddddddddddddddddddddejjjjjjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01342

>  <Molecule Name 2>
BTM01342

>  <InChI>
InChI=1S/C37H76O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-41-16-17-42-18-19-43-20-21-44-22-23-45-24-25-46-26-27-47-28-29-48-30-31-49-32-33-50-34-35-51-36-37-52-53(38,39)40/h2-37H2,1H3,(H,38,39,40)

>  <InChiKey>
GHIWRAXAYJYYEJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H76O15S

>  <Major_Isotope_Mass>
792.490493

>  <ALogP>
-5.6301

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01342

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ABYLRKFVNRQLQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-39-18-20-41-22-24-43-26-28-45-30-32-47-34-36-49-37-35-48-33-31-46-29-27-44-25-23-42-21-19-40-17-15-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
ABYLRKFVNRQLQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
712.5336

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 2.9999 0.0 0
M  V30 2 C 32.9089 2.5 0.0 0
M  V30 3 O 32.0429 3.0 0.0 0
M  V30 4 C 32.9089 1.4999 0.0 0
M  V30 5 O 32.0429 0.9999 0.0 0
M  V30 6 C 33.7749 0.9999 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 34.641 1.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 O 31.1769 -0.5 0.0 0
M  V30 11 C 32.9089 -0.5 0.0 0
M  V30 12 O 34.641 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 32.9089 -1.5 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 O 28.5788 0.0 0.0 0
M  V30 17 C 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 O 25.9807 -0.5 0.0 0
M  V30 20 C 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 O 23.3826 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 O 20.7846 -0.5 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 C 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 C 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 C 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpK@@@DBNIMKODjamgdfyYm_UUUUUUUUUUUDTZjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01343

>  <Molecule Name 2>
BTM01343

>  <InChI>
InChI=1S/C36H70O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-27-28-47-29-30-48-36-33(39)31(37)32(38)34(49-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
PZJKGOWRBNVHTA-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O13

>  <Major_Isotope_Mass>
710.481642

>  <ALogP>
-7.4355

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01343

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BGTZEQVWUZNMIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C30H62O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-25-27-36-29-30-37-28-26-35-24-22-33-20-18-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
BGTZEQVWUZNMIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
534.4495

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 32.0429 0.0 0.0 0
M  V30 2 O 32.5429 -0.866 0.0 0
M  V30 3 O 31.5429 0.866 0.0 0
M  V30 4 O 31.1769 -0.5 0.0 0
M  V30 5 O 32.9089 0.4999 0.0 0
M  V30 6 C 30.3108 0.0 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 28.5788 0.0 0.0 0
M  V30 9 C 27.7128 -0.5 0.0 0
M  V30 10 C 26.8467 0.0 0.0 0
M  V30 11 O 25.9807 -0.5 0.0 0
M  V30 12 C 25.1147 0.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 23.3826 0.0 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 O 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQPEH@HDLBNEK@lf`@cIICdddddddddddddddddejjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01344

>  <Molecule Name 2>
BTM01344

>  <InChI>
InChI=1S/C30H62O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-25-26-38-27-28-39-29-30-40-41(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
BIAUCUWLGNVBKV-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOS(O)(=O)=O)CCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O10S

>  <Major_Isotope_Mass>
614.406369

>  <ALogP>
-5.8396

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01344

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BGTZEQVWUZNMIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCO)CCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C30H62O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32-21-23-34-25-27-36-29-30-37-28-26-35-24-22-33-20-18-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
BGTZEQVWUZNMIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
534.4495

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -5.25 0.0 0
M  V30 2 C 27.2798 -4.5 0.0 0
M  V30 3 O 25.9807 -5.25 0.0 0
M  V30 4 C 27.2798 -3.0 0.0 0
M  V30 5 O 25.9807 -2.25 0.0 0
M  V30 6 C 28.5788 -2.25 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 29.8779 -3.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 O 24.6817 0.0 0.0 0
M  V30 11 C 27.2798 0.0 0.0 0
M  V30 12 O 29.8779 0.0 0.0 0
M  V30 13 N 23.3827 -0.75 0.0 0 CHG=1
M  V30 14 O 27.2798 1.5 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 22.6327 -2.049 0.0 0
M  V30 17 C 24.1327 -2.049 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXN@HC@DBNIMKCIrJZIQSIZSEIIIIIIIBJMUUUUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01345

>  <Molecule Name 2>
BTM01345

>  <InChI>
InChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(2,3)34-26-23(30)21(28)22(29)24(33-26)25(31)32/h21-24,26,28-30H,4-20H2,1-3H3/p+1

>  <InChiKey>
QMRHELLDFPTLNO-UHFFFAOYSA-O

>  <SMILES>
[N+](OC1OC(C(O)C(O)C1O)C(O)=O)(CCCCCCCCCCCCCCCCCC)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H52NO7

>  <Major_Isotope_Mass>
490.374378

>  <ALogP>
-7.8894

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01345

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTTVXKGNTWZECK-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]([O-])(CCCCCCCCCCCCCCCCCC)(C)C

>  <Precursor_InChI>
InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3

>  <Precursor_InChIKey>
UTTVXKGNTWZECK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
313.3344

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 O 26.8467 0.9999 0.0 0
M  V30 16 C 25.9807 -0.5 0.0 0
M  V30 17 O 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 C 23.3826 0.0 0.0 0
M  V30 20 O 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 C 20.7846 -0.5 0.0 0
M  V30 23 O 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 C 18.1865 0.0 0.0 0
M  V30 26 O 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 O 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 12.9903 0.0 0.0 0
M  V30 32 O 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPG@@@DBNIMKG@lficolbfbTTrVaRRRRRRRRRRRRRRPbcUUUTuUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01346

>  <Molecule Name 2>
BTM01346

>  <InChI>
InChI=1S/C32H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26(33)45-32-29(36)27(34)28(35)30(46-32)31(37)38/h27-30,32,34-36H,2-25H2,1H3,(H,37,38)

>  <InChiKey>
DJBOAZJZPXQMQW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H60O14

>  <Major_Isotope_Mass>
668.398307

>  <ALogP>
-6.4455

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01346

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQMHQTFLOAKCIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C26H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-25-26(27)28/h2-25H2,1H3,(H,27,28)

>  <Precursor_InChIKey>
BQMHQTFLOAKCIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
492.3662

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 0.0 0.0 0
M  V30 2 C 29.4448 -0.5 0.0 0
M  V30 3 O 29.4448 -1.4999 0.0 0
M  V30 4 C 28.5788 0.0 0.0 0
M  V30 5 N 27.7128 -0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 O 26.8467 0.9999 0.0 0
M  V30 8 C 25.9807 -0.5 0.0 0
M  V30 9 O 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 C 23.3826 0.0 0.0 0
M  V30 12 O 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 C 20.7846 -0.5 0.0 0
M  V30 15 O 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 O 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 O 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 O 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXI@@B@DFAMGHbndfumUUUUUUUUUVjZjjjjjjjjjh@@ !B_g~w?_C}|Gsp?Wy?|Gsp?_A||Owp_OA}|Gsp?_A||Gwp_OC}|Gsp?_A||Owp_OC}|Gsp__A||Owp_OA}|Gsp?_A||Gwp_OC}|Gp

>  <Molecule Name>
BTM01347

>  <Molecule Name 2>
BTM01347

>  <InChI>
InChI=1S/C28H55NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-23-24-38-26-27(30)29-25-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)

>  <InChiKey>
XXTVOIFRPMWWQP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO9

>  <Major_Isotope_Mass>
549.387682

>  <ALogP>
-5.4799

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01347

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQMHQTFLOAKCIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C26H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-25-26(27)28/h2-25H2,1H3,(H,27,28)

>  <Precursor_InChIKey>
BQMHQTFLOAKCIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
492.3662

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 1.732 1.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 2.598 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 4.3301 -1.0 0.0 0
M  V30 12 C 3.4641 -2.4999 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 17 C 5.1961 -1.5 0.0 0
M  V30 18 O 2.598 -2.9999 0.0 0
M  V30 19 C 4.3301 -3.0 0.0 0
M  V30 20 C 6.0621 -0.9999 0.0 0
M  V30 21 C 5.1961 -2.5 0.0 0
M  V30 22 O 4.3301 -3.9999 0.0 0
M  V30 23 O 6.0621 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 O 6.0621 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HHhug^cUoQyEMHdeEEDhyeDdkUUULuUST@@ !BFa_cJ?AI_gBx[RWg_|pxxfrkavu~\GypnFwpubWg~vJxXh]b~vu~\Gyp_g_{X`_b

>  <Molecule Name>
BTM01348

>  <Molecule Name 2>
BTM01348

>  <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(11(22)23,2-4(15)16)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19H,1-2H2,(H,13,14)(H,15,16)(H,20,21)(H,22,23)

>  <InChiKey>
JKLUTIFPZDBLGE-UHFFFAOYSA-N

>  <SMILES>
O(C(CC(=O)O)(CC(=O)O)C(=O)O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.0397

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01348

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(=O)O)(CC(=O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 2.598 -1.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 O 6.0621 0.9999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 3.4641 2.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 O 0.0 -0.5 0.0 0
M  V30 20 C 6.0621 -3.0 0.0 0
M  V30 21 C 6.9282 -1.5 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 O 5.1961 -3.5 0.0 0
M  V30 24 O 6.9282 -3.5 0.0 0
M  V30 25 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 15 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HhJw`qSUoQyEDiELdhhhigDxkUUUULuST@@ !Bb@I~@Ha}u?qJDGx?PBfw_Wz@u{wJK}\BbOrw?M_|_c?s^t@iuwu~`Gx@_c?W@m_|

>  <Molecule Name>
BTM01349

>  <Molecule Name 2>
BTM01349

>  <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,2-4(15)16)11(22)25-10-7(19)5(17)6(18)8(24-10)9(20)21/h5-8,10,17-19,23H,1-2H2,(H,13,14)(H,15,16)(H,20,21)

>  <InChiKey>
AVYZYWRYBHFSPC-UHFFFAOYSA-N

>  <SMILES>
OC(CC(=O)O)(CC(=O)O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.1972

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01349

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(=O)O)(CC(=O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.0 0.0 0
M  V30 2 C 3.4641 -1.5 0.0 0
M  V30 3 O 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 O 6.0621 0.0 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HIIVcNcUoQyEMIdhicDhieDdkUULuUUST@@ !BeQBt^E|VRaA~O}_|u{u~@M_|_c~H?M_|u{tw?O{_M{vH_[]}u?s~w?x?o`CWoS\}

>  <Molecule Name>
BTM01350

>  <Molecule Name 2>
BTM01350

>  <InChI>
InChI=1S/C12H16O13/c13-3(14)1-12(23,11(21)22)2-4(15)24-10-7(18)5(16)6(17)8(25-10)9(19)20/h5-8,10,16-18,23H,1-2H2,(H,13,14)(H,19,20)(H,21,22)

>  <InChiKey>
AZZDKPQYUUNKPH-UHFFFAOYSA-N

>  <SMILES>
OC(CC(=O)O)(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.1972

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01350

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(=O)O)(CC(=O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 2.598 -1.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 O 3.4641 2.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha`H@D@ihug^BdrtzsLuUULs@@@ !B_g~w__A}mwsTA?A|bp^w__A}rf}~_{_||Oq~_p@ibp\

>  <Molecule Name>
BTM01351

>  <Molecule Name 2>
BTM01351

>  <InChI>
InChI=1S/C8H11NO8/c10-4(11)1-8(17,2-5(12)13)7(16)9-3-6(14)15/h17H,1-3H2,(H,9,16)(H,10,11)(H,12,13)(H,14,15)

>  <InChiKey>
TUANSKOZUKQUJB-UHFFFAOYSA-N

>  <SMILES>
OC(CC(=O)O)(CC(=O)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO8

>  <Major_Isotope_Mass>
249.048466

>  <ALogP>
-2.2316

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01351

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(=O)O)(CC(=O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 O 6.0621 -2.0 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 O 6.9282 -1.4999 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha`H@C@PRRm^CdTtfRbeRcUULuMCA@@ !BWqZUDOM{|wcW_Xa}u?q~O}]}_`CW_Xa}_c~H_X`B_c|

>  <Molecule Name>
BTM01352

>  <Molecule Name 2>
BTM01352

>  <InChI>
InChI=1S/C8H11NO8/c10-4(9-3-6(13)14)1-8(17,7(15)16)2-5(11)12/h17H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)

>  <InChiKey>
XROSKSPIDNVMOO-UHFFFAOYSA-N

>  <SMILES>
OC(CC(=O)O)(CC(=O)NCC(O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO8

>  <Major_Isotope_Mass>
249.048466

>  <ALogP>
-2.2316

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01352

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(=O)O)(CC(=O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -5.25 0.0 0
M  V30 2 C 19.4856 -4.5 0.0 0
M  V30 3 O 18.1865 -5.25 0.0 0
M  V30 4 C 19.4856 -3.0 0.0 0
M  V30 5 O 18.1865 -2.25 0.0 0
M  V30 6 C 20.7846 -2.25 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -3.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 O 16.8875 0.0 0.0 0
M  V30 11 C 19.4856 0.0 0.0 0
M  V30 12 O 22.0836 0.0 0.0 0
M  V30 13 N 15.5884 -0.75 0.0 0 CHG=1
M  V30 14 O 19.4856 1.5 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 14.8384 -2.049 0.0 0
M  V30 17 C 16.3384 -2.049 0.0 0
M  V30 18 C 12.9904 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4952 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgapDC@PSdmVMNQSQJJYKRXiIIIHRfjjjjjjjjh@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@oR{\{oHoT`BrKuH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01353

>  <Molecule Name 2>
BTM01353

>  <InChI>
InChI=1S/C20H39NO7/c1-4-5-6-7-8-9-10-11-12-13-14-21(2,3)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h15-18,20,22-24H,4-14H2,1-3H3/p+1

>  <InChiKey>
OLJFDGRAWNQWKU-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCC[N+](C)(C)OC1OC(C(O)C(O)C1O)C(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H40NO7

>  <Major_Isotope_Mass>
406.280478

>  <ALogP>
-6.1614

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01353

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SYELZBGXAIXKHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC[N+](C)(C)[O-])CC

>  <Precursor_InChI>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

>  <Precursor_InChIKey>
SYELZBGXAIXKHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.2405

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 21.6506 0.0 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYPM@@@DBNIMKODjadfyYm_UUUUUUUUQEFjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01354

>  <Molecule Name 2>
BTM01354

>  <InChI>
InChI=1S/C30H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-30-27(33)25(31)26(32)28(41-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
BIUMSKXYULDAFQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O11

>  <Major_Isotope_Mass>
594.397913

>  <ALogP>
-6.5977

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01354

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CACXEVGZNASLOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21-28-23-24-29-22-20-27-18-16-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
CACXEVGZNASLOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
418.3658

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.6721 0.0 0.0 0
M  V30 2 O 38.4221 -1.299 0.0 0
M  V30 3 O 36.9221 1.299 0.0 0
M  V30 4 O 36.373 -0.75 0.0 0
M  V30 5 O 38.9711 0.75 0.0 0
M  V30 6 C 35.074 0.0 0.0 0
M  V30 7 C 33.7749 -0.75 0.0 0
M  V30 8 O 32.4759 0.0 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 C 29.8778 0.0 0.0 0
M  V30 11 O 28.5788 -0.75 0.0 0
M  V30 12 C 27.2798 0.0 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 O 24.6817 0.0 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 O 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehPPAH@HDLBNEK@`@cIICdddddddddddddejjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01355

>  <Molecule Name 2>
BTM01355

>  <InChI>
InChI=1S/C24H50O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-29-19-20-30-21-22-31-23-24-32-33(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
GMJRRQSKJLWORL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O8S

>  <Major_Isotope_Mass>
498.32264

>  <ALogP>
-5.0018

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01355

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CACXEVGZNASLOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21-28-23-24-29-22-20-27-18-16-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
CACXEVGZNASLOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
418.3658

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 47.6313 2.9999 0.0 0
M  V30 2 C 46.7653 2.5 0.0 0
M  V30 3 O 45.8993 3.0 0.0 0
M  V30 4 C 46.7653 1.4999 0.0 0
M  V30 5 O 45.8993 1.0 0.0 0
M  V30 6 C 47.6313 0.9999 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 48.4974 1.4999 0.0 0
M  V30 9 C 47.6313 0.0 0.0 0
M  V30 10 O 45.0333 -0.5 0.0 0
M  V30 11 C 46.7653 -0.4999 0.0 0
M  V30 12 O 48.4974 -0.5 0.0 0
M  V30 13 C 44.1672 0.0 0.0 0
M  V30 14 O 46.7653 -1.5 0.0 0
M  V30 15 C 43.3012 -0.5 0.0 0
M  V30 16 O 42.4352 0.0 0.0 0
M  V30 17 C 41.5692 -0.5 0.0 0
M  V30 18 C 40.7031 0.0 0.0 0
M  V30 19 O 39.8371 -0.5 0.0 0
M  V30 20 C 38.9711 0.0 0.0 0
M  V30 21 C 38.1051 -0.5 0.0 0
M  V30 22 O 37.239 0.0 0.0 0
M  V30 23 C 36.373 -0.5 0.0 0
M  V30 24 C 35.507 0.0 0.0 0
M  V30 25 O 34.641 -0.5 0.0 0
M  V30 26 C 33.7749 0.0 0.0 0
M  V30 27 C 32.9089 -0.5 0.0 0
M  V30 28 O 32.0429 0.0 0.0 0
M  V30 29 C 31.1769 -0.5 0.0 0
M  V30 30 C 30.3108 0.0 0.0 0
M  V30 31 O 29.4448 -0.5 0.0 0
M  V30 32 C 28.5788 0.0 0.0 0
M  V30 33 C 27.7128 -0.5 0.0 0
M  V30 34 O 26.8467 0.0 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 O 24.2487 -0.5 0.0 0
M  V30 38 C 23.3826 0.0 0.0 0
M  V30 39 C 22.5166 -0.5 0.0 0
M  V30 40 O 21.6506 0.0 0.0 0
M  V30 41 C 20.7846 -0.5 0.0 0
M  V30 42 C 19.9185 0.0 0.0 0
M  V30 43 O 19.0525 -0.5 0.0 0
M  V30 44 C 18.1865 0.0 0.0 0
M  V30 45 C 17.3205 -0.5 0.0 0
M  V30 46 O 16.4544 0.0 0.0 0
M  V30 47 C 15.5884 -0.5 0.0 0
M  V30 48 C 14.7224 0.0 0.0 0
M  V30 49 O 13.8564 -0.5 0.0 0
M  V30 50 C 12.9903 0.0 0.0 0
M  V30 51 C 12.1243 -0.5 0.0 0
M  V30 52 C 11.2583 0.0 0.0 0
M  V30 53 C 10.3923 -0.5 0.0 0
M  V30 54 C 9.5262 0.0 0.0 0
M  V30 55 C 8.6602 -0.5 0.0 0
M  V30 56 C 7.7942 0.0 0.0 0
M  V30 57 C 6.9282 -0.5 0.0 0
M  V30 58 C 6.0621 0.0 0.0 0
M  V30 59 C 5.1961 -0.5 0.0 0
M  V30 60 C 4.3301 0.0 0.0 0
M  V30 61 C 3.4641 -0.5 0.0 0
M  V30 62 C 2.598 0.0 0.0 0
M  V30 63 C 1.732 -0.5 0.0 0
M  V30 64 C 0.866 0.0 0.0 0
M  V30 65 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ghLDAd@@@B@apdZKGaITF[GdHerUV`rS\lvojjjjjjjjjjjjjjjjhaPuUUUUUUUUUUUUUUUUUUUUP@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01356

>  <Molecule Name 2>
BTM01356

>  <InChI>
InChI=1S/C46H90O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-52-17-18-53-19-20-54-21-22-55-23-24-56-25-26-57-27-28-58-29-30-59-31-32-60-33-34-61-35-36-62-37-38-63-39-40-64-46-43(49)41(47)42(48)44(65-46)45(50)51/h41-44,46-49H,2-40H2,1H3,(H,50,51)

>  <InChiKey>
FVOZONQRCBGNTB-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H90O19

>  <Major_Isotope_Mass>
946.607631

>  <ALogP>
-7.6449

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01356

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVCJBXDDMHZFDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C40H82O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-39-40-53-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41/h41H,2-40H2,1H3

>  <Precursor_InChIKey>
DVCJBXDDMHZFDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
770.5755

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 45.8993 0.0 0.0 0
M  V30 2 O 46.3993 -0.866 0.0 0
M  V30 3 O 45.3993 0.866 0.0 0
M  V30 4 O 45.0333 -0.5 0.0 0
M  V30 5 O 46.7653 0.4999 0.0 0
M  V30 6 C 44.1672 0.0 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 42.4352 0.0 0.0 0
M  V30 9 C 41.5692 -0.5 0.0 0
M  V30 10 C 40.7031 0.0 0.0 0
M  V30 11 O 39.8371 -0.5 0.0 0
M  V30 12 C 38.9711 0.0 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 37.239 0.0 0.0 0
M  V30 15 C 36.373 -0.5 0.0 0
M  V30 16 C 35.507 0.0 0.0 0
M  V30 17 O 34.641 -0.5 0.0 0
M  V30 18 C 33.7749 0.0 0.0 0
M  V30 19 C 32.9089 -0.5 0.0 0
M  V30 20 O 32.0429 0.0 0.0 0
M  V30 21 C 31.1769 -0.5 0.0 0
M  V30 22 C 30.3108 0.0 0.0 0
M  V30 23 O 29.4448 -0.5 0.0 0
M  V30 24 C 28.5788 0.0 0.0 0
M  V30 25 C 27.7128 -0.5 0.0 0
M  V30 26 O 26.8467 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 C 25.1147 0.0 0.0 0
M  V30 29 O 24.2487 -0.5 0.0 0
M  V30 30 C 23.3826 0.0 0.0 0
M  V30 31 C 22.5166 -0.5 0.0 0
M  V30 32 O 21.6506 0.0 0.0 0
M  V30 33 C 20.7846 -0.5 0.0 0
M  V30 34 C 19.9185 0.0 0.0 0
M  V30 35 O 19.0525 -0.5 0.0 0
M  V30 36 C 18.1865 0.0 0.0 0
M  V30 37 C 17.3205 -0.5 0.0 0
M  V30 38 O 16.4544 0.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 C 14.7224 0.0 0.0 0
M  V30 41 O 13.8564 -0.5 0.0 0
M  V30 42 C 12.9903 0.0 0.0 0
M  V30 43 C 12.1243 -0.5 0.0 0
M  V30 44 C 11.2583 0.0 0.0 0
M  V30 45 C 10.3923 -0.5 0.0 0
M  V30 46 C 9.5262 0.0 0.0 0
M  V30 47 C 8.6602 -0.5 0.0 0
M  V30 48 C 7.7942 0.0 0.0 0
M  V30 49 C 6.9282 -0.5 0.0 0
M  V30 50 C 6.0621 0.0 0.0 0
M  V30 51 C 5.1961 -0.5 0.0 0
M  V30 52 C 4.3301 0.0 0.0 0
M  V30 53 C 3.4641 -0.5 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiqp@h@HDLBNEK@lficodZQP@cIICdddddddddddddddddddddddddejjjjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01357

>  <Molecule Name 2>
BTM01357

>  <InChI>
InChI=1S/C40H82O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-33-34-53-35-36-54-37-38-55-39-40-56-57(41,42)43/h2-40H2,1H3,(H,41,42,43)

>  <InChiKey>
IBMLKNDDKWZJJP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H82O16S

>  <Major_Isotope_Mass>
850.532358

>  <ALogP>
-6.049

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01357

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVCJBXDDMHZFDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C40H82O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-42-19-21-44-23-25-46-27-29-48-31-33-50-35-37-52-39-40-53-38-36-51-34-32-49-30-28-47-26-24-45-22-20-43-18-16-41/h41H,2-40H2,1H3

>  <Precursor_InChIKey>
DVCJBXDDMHZFDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
770.5755

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 65 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 47.6313 2.9999 0.0 0
M  V30 2 C 46.7653 2.5 0.0 0
M  V30 3 O 45.8993 3.0 0.0 0
M  V30 4 C 46.7653 1.4999 0.0 0
M  V30 5 O 45.8993 1.0 0.0 0
M  V30 6 C 47.6313 0.9999 0.0 0
M  V30 7 C 45.8993 0.0 0.0 0
M  V30 8 O 48.4974 1.4999 0.0 0
M  V30 9 C 47.6313 0.0 0.0 0
M  V30 10 O 45.0333 -0.5 0.0 0
M  V30 11 C 46.7653 -0.4999 0.0 0
M  V30 12 O 48.4974 -0.5 0.0 0
M  V30 13 C 44.1672 0.0 0.0 0
M  V30 14 O 46.7653 -1.5 0.0 0
M  V30 15 C 43.3012 -0.5 0.0 0
M  V30 16 O 42.4352 0.0 0.0 0
M  V30 17 C 41.5692 -0.5 0.0 0
M  V30 18 C 40.7031 0.0 0.0 0
M  V30 19 O 39.8371 -0.5 0.0 0
M  V30 20 C 38.9711 0.0 0.0 0
M  V30 21 C 38.1051 -0.5 0.0 0
M  V30 22 O 37.239 0.0 0.0 0
M  V30 23 C 36.373 -0.5 0.0 0
M  V30 24 C 35.507 0.0 0.0 0
M  V30 25 O 34.641 -0.5 0.0 0
M  V30 26 C 33.7749 0.0 0.0 0
M  V30 27 C 32.9089 -0.5 0.0 0
M  V30 28 O 32.0429 0.0 0.0 0
M  V30 29 C 31.1769 -0.5 0.0 0
M  V30 30 C 30.3108 0.0 0.0 0
M  V30 31 O 29.4448 -0.5 0.0 0
M  V30 32 C 28.5788 0.0 0.0 0
M  V30 33 C 27.7128 -0.5 0.0 0
M  V30 34 O 26.8467 0.0 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 O 24.2487 -0.5 0.0 0
M  V30 38 C 23.3826 0.0 0.0 0
M  V30 39 C 22.5166 -0.5 0.0 0
M  V30 40 O 21.6506 0.0 0.0 0
M  V30 41 C 20.7846 -0.5 0.0 0
M  V30 42 C 19.9185 0.0 0.0 0
M  V30 43 O 19.0525 -0.5 0.0 0
M  V30 44 C 18.1865 0.0 0.0 0
M  V30 45 C 17.3205 -0.5 0.0 0
M  V30 46 O 16.4544 0.0 0.0 0
M  V30 47 C 15.5884 -0.5 0.0 0
M  V30 48 C 14.7224 0.0 0.0 0
M  V30 49 O 13.8564 -0.5 0.0 0
M  V30 50 C 12.9903 0.0 0.0 0
M  V30 51 C 12.1243 -0.5 0.0 0
M  V30 52 O 11.2583 0.0 0.0 0
M  V30 53 C 10.3923 -0.5 0.0 0
M  V30 54 C 9.5262 0.0 0.0 0
M  V30 55 O 8.6602 -0.5 0.0 0
M  V30 56 C 7.7942 0.0 0.0 0
M  V30 57 C 6.9282 -0.5 0.0 0
M  V30 58 C 6.0621 0.0 0.0 0
M  V30 59 C 5.1961 -0.5 0.0 0
M  V30 60 C 4.3301 0.0 0.0 0
M  V30 61 C 3.4641 -0.5 0.0 0
M  V30 62 C 2.598 0.0 0.0 0
M  V30 63 C 1.732 -0.5 0.0 0
M  V30 64 C 0.866 0.0 0.0 0
M  V30 65 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ghLDAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjHTMUUUUUUUUUUUUUUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01358

>  <Molecule Name 2>
BTM01358

>  <InChI>
InChI=1S/C44H86O21/c1-2-3-4-5-6-7-8-9-10-50-11-12-51-13-14-52-15-16-53-17-18-54-19-20-55-21-22-56-23-24-57-25-26-58-27-28-59-29-30-60-31-32-61-33-34-62-35-36-63-37-38-64-44-41(47)39(45)40(46)42(65-44)43(48)49/h39-42,44-47H,2-38H2,1H3,(H,48,49)

>  <InChiKey>
LSGXEDVNATZSOF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H86O21

>  <Major_Isotope_Mass>
950.56616

>  <ALogP>
-6.1787

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01358

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJSRDEKYYBEBFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O15/c1-2-3-4-5-6-7-8-9-11-40-13-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43-16-14-41-12-10-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
BJSRDEKYYBEBFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
774.534

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 45.8993 0.0 0.0 0
M  V30 2 O 46.3993 -0.866 0.0 0
M  V30 3 O 45.3993 0.866 0.0 0
M  V30 4 O 45.0333 -0.5 0.0 0
M  V30 5 O 46.7653 0.4999 0.0 0
M  V30 6 C 44.1672 0.0 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 42.4352 0.0 0.0 0
M  V30 9 C 41.5692 -0.5 0.0 0
M  V30 10 C 40.7031 0.0 0.0 0
M  V30 11 O 39.8371 -0.5 0.0 0
M  V30 12 C 38.9711 0.0 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 37.239 0.0 0.0 0
M  V30 15 C 36.373 -0.5 0.0 0
M  V30 16 C 35.507 0.0 0.0 0
M  V30 17 O 34.641 -0.5 0.0 0
M  V30 18 C 33.7749 0.0 0.0 0
M  V30 19 C 32.9089 -0.5 0.0 0
M  V30 20 O 32.0429 0.0 0.0 0
M  V30 21 C 31.1769 -0.5 0.0 0
M  V30 22 C 30.3108 0.0 0.0 0
M  V30 23 O 29.4448 -0.5 0.0 0
M  V30 24 C 28.5788 0.0 0.0 0
M  V30 25 C 27.7128 -0.5 0.0 0
M  V30 26 O 26.8467 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 C 25.1147 0.0 0.0 0
M  V30 29 O 24.2487 -0.5 0.0 0
M  V30 30 C 23.3826 0.0 0.0 0
M  V30 31 C 22.5166 -0.5 0.0 0
M  V30 32 O 21.6506 0.0 0.0 0
M  V30 33 C 20.7846 -0.5 0.0 0
M  V30 34 C 19.9185 0.0 0.0 0
M  V30 35 O 19.0525 -0.5 0.0 0
M  V30 36 C 18.1865 0.0 0.0 0
M  V30 37 C 17.3205 -0.5 0.0 0
M  V30 38 O 16.4544 0.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 C 14.7224 0.0 0.0 0
M  V30 41 O 13.8564 -0.5 0.0 0
M  V30 42 C 12.9903 0.0 0.0 0
M  V30 43 C 12.1243 -0.5 0.0 0
M  V30 44 O 11.2583 0.0 0.0 0
M  V30 45 C 10.3923 -0.5 0.0 0
M  V30 46 C 9.5262 0.0 0.0 0
M  V30 47 O 8.6602 -0.5 0.0 0
M  V30 48 C 7.7942 0.0 0.0 0
M  V30 49 C 6.9282 -0.5 0.0 0
M  V30 50 C 6.0621 0.0 0.0 0
M  V30 51 C 5.1961 -0.5 0.0 0
M  V30 52 C 4.3301 0.0 0.0 0
M  V30 53 C 3.4641 -0.5 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiqpDh@HDLBNEK@lficodZQ]WP@cIICdddddddddddddddddddddddddejjjjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01359

>  <Molecule Name 2>
BTM01359

>  <InChI>
InChI=1S/C38H78O18S/c1-2-3-4-5-6-7-8-9-10-42-11-12-43-13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-27-28-51-29-30-52-31-32-53-33-34-54-35-36-55-37-38-56-57(39,40)41/h2-38H2,1H3,(H,39,40,41)

>  <InChiKey>
NQWJVJNPJFZDBD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H78O18S

>  <Major_Isotope_Mass>
854.490887

>  <ALogP>
-4.5828

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01359

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJSRDEKYYBEBFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C38H78O15/c1-2-3-4-5-6-7-8-9-11-40-13-15-42-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43-16-14-41-12-10-39/h39H,2-38H2,1H3

>  <Precursor_InChIKey>
BJSRDEKYYBEBFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
774.534

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`H@O@PSdmVrdwKMk{NISUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|Mst

>  <Molecule Name>
BTM01360

>  <Molecule Name 2>
BTM01360

>  <InChI>
InChI=1S/C11H21NO8/c1-12(2-4-13)3-5-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,13-16H,2-5H2,1H3,(H,17,18)

>  <InChiKey>
XXVXPPAUJJLDHZ-UHFFFAOYSA-N

>  <SMILES>
N(C)(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO8

>  <Major_Isotope_Mass>
295.126717

>  <ALogP>
-2.4034

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01360

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

>  <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0946

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 4.0 0.0 0
M  V30 2 C 0.866 3.0 0.0 0
M  V30 3 O 0.0 2.4999 0.0 0
M  V30 4 C 1.732 2.5 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 O 2.598 4.0 0.0 0
M  V30 9 C 3.4641 2.4999 0.0 0
M  V30 10 N 2.598 0.0 0.0 0 CHG=1
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 O 4.3301 2.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 -1.0 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 5.1961 -0.5 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`HDI@PSfoIsJ\bfbTTrdVQPeMUUUUUT@@ !B_c~Ho]]}upI~O}^}bGwWo]_|_c}~Owx@WqZUK}]}u?rUDGx@WqX

>  <Molecule Name>
BTM01361

>  <Molecule Name 2>
BTM01361

>  <InChI>
InChI=1S/C11H21NO8/c1-12(2-4-13,3-5-14)10-8(17)6(15)7(16)9(20-10)11(18)19/h6-10,13-17H,2-5H2,1H3/p+1

>  <InChiKey>
HTXCAYYLCZPFCS-UHFFFAOYSA-O

>  <SMILES>
[N+](C)(CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22NO8

>  <Major_Isotope_Mass>
296.134542

>  <ALogP>
-4.1667

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01361

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

>  <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0946

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvJ`NaLKPBLddNRbruUU@@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Owp_@

>  <Molecule Name>
BTM01362

>  <Molecule Name 2>
BTM01362

>  <InChI>
InChI=1S/C5H13NO5S/c1-6(2-4-7)3-5-11-12(8,9)10/h7H,2-5H2,1H3,(H,8,9,10)

>  <InChiKey>
RJEBFNUABXVWNZ-UHFFFAOYSA-N

>  <SMILES>
N(C)(CCO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H13NO5S

>  <Major_Isotope_Mass>
199.051444

>  <ALogP>
-0.8075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01362

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C)(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3

>  <Precursor_InChIKey>
CRVGTESFCCXCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0946

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 N 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 O 11.6913 1.4999 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{`H@O@PSdmVbdwKMkzvjjbTuUUUUMUUT@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~PLb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01363

>  <Molecule Name 2>
BTM01363

>  <InChI>
InChI=1S/C18H33NO8/c1-2-3-4-5-6-7-8-9-12(20)19-10-11-26-18-15(23)13(21)14(22)16(27-18)17(24)25/h13-16,18,21-23H,2-11H2,1H3,(H,19,20)(H,24,25)

>  <InChiKey>
SLOFAVATBCALRJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(=O)NCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO8

>  <Major_Isotope_Mass>
391.220617

>  <ALogP>
-4.6465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01363

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMVSBYPDMNAXPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
LMVSBYPDMNAXPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 N 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fliaR@NPQ`d`AFRRGIJYIIIKUTuUU@@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}

>  <Molecule Name>
BTM01364

>  <Molecule Name 2>
BTM01364

>  <InChI>
InChI=1S/C12H25NO5S/c1-2-3-4-5-6-7-8-9-12(14)13-10-11-18-19(15,16)17/h2-11H2,1H3,(H,13,14)(H,15,16,17)

>  <InChiKey>
SUYHAWQPPOBPBG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(=O)NCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H25NO5S

>  <Major_Isotope_Mass>
295.145344

>  <ALogP>
-3.0506

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01364

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMVSBYPDMNAXPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
LMVSBYPDMNAXPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 70 70 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 53.6935 -0.4999 0.0 0
M  V30 2 C 52.8275 0.0 0.0 0
M  V30 3 O 52.8275 1.0 0.0 0
M  V30 4 C 51.9615 -0.4999 0.0 0
M  V30 5 O 51.0954 0.0 0.0 0
M  V30 6 C 51.9615 -1.5 0.0 0
M  V30 7 C 50.2294 -0.5 0.0 0
M  V30 8 O 52.8275 -2.0 0.0 0
M  V30 9 C 51.0954 -1.9999 0.0 0
M  V30 10 O 49.3634 0.0 0.0 0
M  V30 11 C 50.2294 -1.4999 0.0 0
M  V30 12 O 51.0954 -2.9999 0.0 0
M  V30 13 C 48.4974 -0.5 0.0 0
M  V30 14 O 49.3634 -1.9999 0.0 0
M  V30 15 C 47.6313 0.0 0.0 0
M  V30 16 O 46.7653 -0.5 0.0 0
M  V30 17 C 45.8993 0.0 0.0 0
M  V30 18 C 45.0333 -0.5 0.0 0
M  V30 19 O 44.1672 0.0 0.0 0
M  V30 20 C 43.3012 -0.5 0.0 0
M  V30 21 C 42.4352 0.0 0.0 0
M  V30 22 O 41.5692 -0.5 0.0 0
M  V30 23 C 40.7031 0.0 0.0 0
M  V30 24 C 39.8371 -0.5 0.0 0
M  V30 25 O 38.9711 0.0 0.0 0
M  V30 26 C 38.1051 -0.5 0.0 0
M  V30 27 C 37.239 0.0 0.0 0
M  V30 28 O 36.373 -0.5 0.0 0
M  V30 29 C 35.507 0.0 0.0 0
M  V30 30 C 34.641 -0.5 0.0 0
M  V30 31 O 33.7749 0.0 0.0 0
M  V30 32 C 32.9089 -0.5 0.0 0
M  V30 33 C 32.0429 0.0 0.0 0
M  V30 34 O 31.1769 -0.5 0.0 0
M  V30 35 C 30.3108 0.0 0.0 0
M  V30 36 C 29.4448 -0.5 0.0 0
M  V30 37 O 28.5788 0.0 0.0 0
M  V30 38 C 27.7128 -0.5 0.0 0
M  V30 39 C 26.8467 0.0 0.0 0
M  V30 40 O 25.9807 -0.5 0.0 0
M  V30 41 C 25.1147 0.0 0.0 0
M  V30 42 C 24.2487 -0.5 0.0 0
M  V30 43 O 23.3826 0.0 0.0 0
M  V30 44 C 22.5166 -0.5 0.0 0
M  V30 45 C 21.6506 0.0 0.0 0
M  V30 46 O 20.7846 -0.5 0.0 0
M  V30 47 C 19.9185 0.0 0.0 0
M  V30 48 C 19.0525 -0.5 0.0 0
M  V30 49 O 18.1865 0.0 0.0 0
M  V30 50 C 17.3205 -0.5 0.0 0
M  V30 51 C 16.4544 0.0 0.0 0
M  V30 52 O 15.5884 -0.5 0.0 0
M  V30 53 C 14.7224 0.0 0.0 0
M  V30 54 C 13.8564 -0.5 0.0 0
M  V30 55 O 12.9903 0.0 0.0 0
M  V30 56 C 12.1243 -0.5 0.0 0
M  V30 57 C 11.2583 0.0 0.0 0
M  V30 58 C 10.3923 -0.5 0.0 0
M  V30 59 C 9.5262 0.0 0.0 0
M  V30 60 C 8.6602 -0.5 0.0 0
M  V30 61 C 7.7942 0.0 0.0 0
M  V30 62 C 6.9282 -0.5 0.0 0
M  V30 63 C 6.0621 0.0 0.0 0
M  V30 64 C 5.1961 -0.5 0.0 0
M  V30 65 C 4.3301 0.0 0.0 0
M  V30 66 C 3.4641 -0.5 0.0 0
M  V30 67 C 2.598 0.0 0.0 0
M  V30 68 C 1.732 -0.5 0.0 0
M  V30 69 C 0.866 0.0 0.0 0
M  V30 70 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gfKDAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjjhaPuUUUUUUUUUUUUUUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01365

>  <Molecule Name 2>
BTM01365

>  <InChI>
InChI=1S/C49H96O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-55-16-17-56-18-19-57-20-21-58-22-23-59-24-25-60-26-27-61-28-29-62-30-31-63-32-33-64-34-35-65-36-37-66-38-39-67-40-41-68-42-43-69-49-46(52)44(50)45(51)47(70-49)48(53)54/h44-47,49-52H,2-43H2,1H3,(H,53,54)

>  <InChiKey>
QXLBHLJVIPUHAS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H96O21

>  <Major_Isotope_Mass>
1020.64441

>  <ALogP>
-7.6187

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01365

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BARNXMPDBMMIEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-45-18-20-47-22-24-49-26-28-51-30-32-53-34-36-55-38-40-57-42-43-58-41-39-56-37-35-54-33-31-52-29-27-50-25-23-48-21-19-46-17-15-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
BARNXMPDBMMIEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
844.6123

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 50.2294 -0.5 0.0 0
M  V30 2 O 49.7294 -1.366 0.0 0
M  V30 3 O 50.7294 0.366 0.0 0
M  V30 4 O 49.3634 0.0 0.0 0
M  V30 5 O 51.0954 -0.9999 0.0 0
M  V30 6 C 48.4974 -0.5 0.0 0
M  V30 7 C 47.6313 0.0 0.0 0
M  V30 8 O 46.7653 -0.5 0.0 0
M  V30 9 C 45.8993 0.0 0.0 0
M  V30 10 C 45.0333 -0.5 0.0 0
M  V30 11 O 44.1672 0.0 0.0 0
M  V30 12 C 43.3012 -0.5 0.0 0
M  V30 13 C 42.4352 0.0 0.0 0
M  V30 14 O 41.5692 -0.5 0.0 0
M  V30 15 C 40.7031 0.0 0.0 0
M  V30 16 C 39.8371 -0.5 0.0 0
M  V30 17 O 38.9711 0.0 0.0 0
M  V30 18 C 38.1051 -0.5 0.0 0
M  V30 19 C 37.239 0.0 0.0 0
M  V30 20 O 36.373 -0.5 0.0 0
M  V30 21 C 35.507 0.0 0.0 0
M  V30 22 C 34.641 -0.5 0.0 0
M  V30 23 O 33.7749 0.0 0.0 0
M  V30 24 C 32.9089 -0.5 0.0 0
M  V30 25 C 32.0429 0.0 0.0 0
M  V30 26 O 31.1769 -0.5 0.0 0
M  V30 27 C 30.3108 0.0 0.0 0
M  V30 28 C 29.4448 -0.5 0.0 0
M  V30 29 O 28.5788 0.0 0.0 0
M  V30 30 C 27.7128 -0.5 0.0 0
M  V30 31 C 26.8467 0.0 0.0 0
M  V30 32 O 25.9807 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 C 24.2487 -0.5 0.0 0
M  V30 35 O 23.3826 0.0 0.0 0
M  V30 36 C 22.5166 -0.5 0.0 0
M  V30 37 C 21.6506 0.0 0.0 0
M  V30 38 O 20.7846 -0.5 0.0 0
M  V30 39 C 19.9185 0.0 0.0 0
M  V30 40 C 19.0525 -0.5 0.0 0
M  V30 41 O 18.1865 0.0 0.0 0
M  V30 42 C 17.3205 -0.5 0.0 0
M  V30 43 C 16.4544 0.0 0.0 0
M  V30 44 O 15.5884 -0.5 0.0 0
M  V30 45 C 14.7224 0.0 0.0 0
M  V30 46 C 13.8564 -0.5 0.0 0
M  V30 47 O 12.9903 0.0 0.0 0
M  V30 48 C 12.1243 -0.5 0.0 0
M  V30 49 C 11.2583 0.0 0.0 0
M  V30 50 C 10.3923 -0.5 0.0 0
M  V30 51 C 9.5262 0.0 0.0 0
M  V30 52 C 8.6602 -0.5 0.0 0
M  V30 53 C 7.7942 0.0 0.0 0
M  V30 54 C 6.9282 -0.5 0.0 0
M  V30 55 C 6.0621 0.0 0.0 0
M  V30 56 C 5.1961 -0.5 0.0 0
M  V30 57 C 4.3301 0.0 0.0 0
M  V30 58 C 3.4641 -0.5 0.0 0
M  V30 59 C 2.598 0.0 0.0 0
M  V30 60 C 1.732 -0.5 0.0 0
M  V30 61 C 0.866 0.0 0.0 0
M  V30 62 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg{pDh@HDLBNEK@lficodZQ]WP@cIICddddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01366

>  <Molecule Name 2>
BTM01366

>  <InChI>
InChI=1S/C43H88O18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-47-16-17-48-18-19-49-20-21-50-22-23-51-24-25-52-26-27-53-28-29-54-30-31-55-32-33-56-34-35-57-36-37-58-38-39-59-40-41-60-42-43-61-62(44,45)46/h2-43H2,1H3,(H,44,45,46)

>  <InChiKey>
LBFHCKICWVLAJX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H88O18S

>  <Major_Isotope_Mass>
924.569137

>  <ALogP>
-6.0228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01366

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BARNXMPDBMMIEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C43H88O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-45-18-20-47-22-24-49-26-28-51-30-32-53-34-36-55-38-40-57-42-43-58-41-39-56-37-35-54-33-31-52-29-27-50-25-23-48-21-19-46-17-15-44/h44H,2-43H2,1H3

>  <Precursor_InChIKey>
BARNXMPDBMMIEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
844.6123

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01367

>  <Molecule Name 2>
BTM01367

>  <InChI>
InChI=1S/C32H62O14/c1-2-3-4-5-6-7-8-9-10-11-12-38-13-14-39-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-32-29(35)27(33)28(34)30(46-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
YEAKSKYWJLNKPT-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O14

>  <Major_Isotope_Mass>
670.413957

>  <ALogP>
-5.8384

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01367

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
494.3818

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZPMH@HDLBNEK@lfi`@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01368

>  <Molecule Name 2>
BTM01368

>  <InChI>
InChI=1S/C26H54O11S/c1-2-3-4-5-6-7-8-9-10-11-12-30-13-14-31-15-16-32-17-18-33-19-20-34-21-22-35-23-24-36-25-26-37-38(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
FZACGOAIMANYDC-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O11S

>  <Major_Isotope_Mass>
574.338684

>  <ALogP>
-4.2425

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01368

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C26H54O8/c1-2-3-4-5-6-7-8-9-10-11-13-28-15-17-30-19-21-32-23-25-34-26-24-33-22-20-31-18-16-29-14-12-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
DWHIUNMOTRUVPG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
494.3818

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 39.8371 -0.5 0.0 0
M  V30 2 C 38.9711 0.0 0.0 0
M  V30 3 O 38.9711 0.9999 0.0 0
M  V30 4 C 38.1051 -0.5 0.0 0
M  V30 5 O 37.239 0.0 0.0 0
M  V30 6 C 38.1051 -1.5 0.0 0
M  V30 7 C 36.373 -0.5 0.0 0
M  V30 8 O 38.9711 -2.0 0.0 0
M  V30 9 C 37.239 -1.9999 0.0 0
M  V30 10 O 35.507 0.0 0.0 0
M  V30 11 C 36.373 -1.4999 0.0 0
M  V30 12 O 37.239 -3.0 0.0 0
M  V30 13 C 34.641 -0.5 0.0 0
M  V30 14 O 35.507 -1.9999 0.0 0
M  V30 15 C 33.7749 0.0 0.0 0
M  V30 16 O 32.9089 -0.5 0.0 0
M  V30 17 C 32.0429 0.0 0.0 0
M  V30 18 C 31.1769 -0.5 0.0 0
M  V30 19 O 30.3108 0.0 0.0 0
M  V30 20 C 29.4448 -0.5 0.0 0
M  V30 21 C 28.5788 0.0 0.0 0
M  V30 22 O 27.7128 -0.5 0.0 0
M  V30 23 C 26.8467 0.0 0.0 0
M  V30 24 C 25.9807 -0.5 0.0 0
M  V30 25 O 25.1147 0.0 0.0 0
M  V30 26 C 24.2487 -0.5 0.0 0
M  V30 27 C 23.3826 0.0 0.0 0
M  V30 28 O 22.5166 -0.5 0.0 0
M  V30 29 C 21.6506 0.0 0.0 0
M  V30 30 C 20.7846 -0.5 0.0 0
M  V30 31 O 19.9185 0.0 0.0 0
M  V30 32 C 19.0525 -0.5 0.0 0
M  V30 33 C 18.1865 0.0 0.0 0
M  V30 34 O 17.3205 -0.5 0.0 0
M  V30 35 C 16.4544 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 O 14.7224 0.0 0.0 0
M  V30 38 C 13.8564 -0.5 0.0 0
M  V30 39 C 12.9903 0.0 0.0 0
M  V30 40 O 12.1243 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -0.5 0.0 0
M  V30 43 C 9.5262 0.0 0.0 0
M  V30 44 C 8.6602 -0.5 0.0 0
M  V30 45 C 7.7942 0.0 0.0 0
M  V30 46 C 6.9282 -0.5 0.0 0
M  V30 47 C 6.0621 0.0 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 3.4641 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 1.732 -0.5 0.0 0
M  V30 53 C 0.866 0.0 0.0 0
M  V30 54 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efvp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUUTQQjjjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01369

>  <Molecule Name 2>
BTM01369

>  <InChI>
InChI=1S/C38H74O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-44-15-16-45-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-27-28-51-29-30-52-31-32-53-38-35(41)33(39)34(40)36(54-38)37(42)43/h33-36,38-41H,2-32H2,1H3,(H,42,43)

>  <InChiKey>
SNJSAWFEBSSXGY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O16

>  <Major_Isotope_Mass>
786.497686

>  <ALogP>
-6.6762

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01369

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOALIJJTQGHCBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-34-17-19-36-21-23-38-25-27-40-29-31-42-32-30-41-28-26-39-24-22-37-20-18-35-16-14-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
UOALIJJTQGHCBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
610.4655

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.5 0.0 0
M  V30 2 O 35.873 -1.366 0.0 0
M  V30 3 O 36.873 0.366 0.0 0
M  V30 4 O 35.507 0.0 0.0 0
M  V30 5 O 37.239 -1.0 0.0 0
M  V30 6 C 34.641 -0.5 0.0 0
M  V30 7 C 33.7749 0.0 0.0 0
M  V30 8 O 32.9089 -0.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 C 31.1769 -0.5 0.0 0
M  V30 11 O 30.3108 0.0 0.0 0
M  V30 12 C 29.4448 -0.5 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 27.7128 -0.5 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 C 25.9807 -0.5 0.0 0
M  V30 17 O 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 C 23.3826 0.0 0.0 0
M  V30 20 O 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 C 20.7846 -0.5 0.0 0
M  V30 23 O 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 C 18.1865 0.0 0.0 0
M  V30 26 O 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 O 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 12.9903 0.0 0.0 0
M  V30 32 O 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 C 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg[PKH@HDLBNEK@lfico`@cIICddddddddddddddddddddmUUUUUUUUUUUUUT@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01370

>  <Molecule Name 2>
BTM01370

>  <InChI>
InChI=1S/C32H66O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42-27-28-43-29-30-44-31-32-45-46(33,34)35/h2-32H2,1H3,(H,33,34,35)

>  <InChiKey>
HTVHBIJCPYNJGK-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O13S

>  <Major_Isotope_Mass>
690.422413

>  <ALogP>
-5.0803

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01370

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOALIJJTQGHCBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-34-17-19-36-21-23-38-25-27-40-29-31-42-32-30-41-28-26-39-24-22-37-20-18-35-16-14-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
UOALIJJTQGHCBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
610.4655

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@H@@HIrVk^R[efu}UUUUTRfjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01371

>  <Molecule Name 2>
BTM01371

>  <InChI>
InChI=1S/C23H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29-16-17-30-23-20(26)18(24)19(25)21(31-23)22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)

>  <InChiKey>
JYQCFKJNQURWPZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O8

>  <Major_Isotope_Mass>
448.303618

>  <ALogP>
-5.917

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01371

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZXORAZVOZRPBU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCO

>  <Precursor_InChI>
InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
VZXORAZVOZRPBU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.2715

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmAR@HHpS`@cIICddddddddejjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01372

>  <Molecule Name 2>
BTM01372

>  <InChI>
InChI=1S/C17H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22-23(18,19)20/h2-17H2,1H3,(H,18,19,20)

>  <InChiKey>
OXESABWVKZUYKY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCC)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O5S

>  <Major_Isotope_Mass>
352.228345

>  <ALogP>
-4.3211

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01372

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZXORAZVOZRPBU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCC)CCO

>  <Precursor_InChI>
InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
VZXORAZVOZRPBU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.2715

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.1051 -0.4999 0.0 0
M  V30 2 C 37.239 0.0 0.0 0
M  V30 3 O 37.239 1.0 0.0 0
M  V30 4 C 36.373 -0.4999 0.0 0
M  V30 5 O 35.507 0.0 0.0 0
M  V30 6 C 36.373 -1.5 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 37.239 -2.0 0.0 0
M  V30 9 C 35.507 -1.9999 0.0 0
M  V30 10 O 33.7749 0.0 0.0 0
M  V30 11 C 34.641 -1.4999 0.0 0
M  V30 12 O 35.507 -2.9999 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 33.7749 -1.9999 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 O 31.1769 -0.5 0.0 0
M  V30 17 C 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 O 28.5788 0.0 0.0 0
M  V30 20 C 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 O 25.9807 -0.5 0.0 0
M  V30 23 C 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 O 23.3826 0.0 0.0 0
M  V30 26 C 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 O 20.7846 -0.5 0.0 0
M  V30 29 C 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 C 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 O 15.5884 -0.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 O 12.9903 0.0 0.0 0
M  V30 38 C 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 O 10.3923 -0.5 0.0 0
M  V30 41 C 9.5262 0.0 0.0 0
M  V30 42 C 8.6602 -0.5 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 5.1961 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 C 3.4641 -0.5 0.0 0
M  V30 49 C 2.598 0.0 0.0 0
M  V30 50 C 1.732 -0.5 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebrp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUUDTZjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01373

>  <Molecule Name 2>
BTM01373

>  <InChI>
InChI=1S/C36H70O16/c1-2-3-4-5-6-7-8-9-10-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-36-33(39)31(37)32(38)34(52-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
OXMHTLNRBXOHFI-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O16

>  <Major_Isotope_Mass>
758.466386

>  <ALogP>
-6.1002

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01373

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJQDTZCDSESIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
ONJQDTZCDSESIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
582.4342

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 34.641 -0.5 0.0 0
M  V30 2 O 34.141 -1.366 0.0 0
M  V30 3 O 35.141 0.366 0.0 0
M  V30 4 O 33.7749 0.0 0.0 0
M  V30 5 O 35.507 -0.9999 0.0 0
M  V30 6 C 32.9089 -0.5 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 31.1769 -0.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 C 29.4448 -0.5 0.0 0
M  V30 11 O 28.5788 0.0 0.0 0
M  V30 12 C 27.7128 -0.5 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 25.9807 -0.5 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 O 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 O 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 O 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 O 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec]PKH@HDLBNEK@lfico`@cIICdddddddddddddddddddmUUUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01374

>  <Molecule Name 2>
BTM01374

>  <InChI>
InChI=1S/C30H62O13S/c1-2-3-4-5-6-7-8-9-10-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-29-30-43-44(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
RFLFWPNQPFERGY-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O13S

>  <Major_Isotope_Mass>
662.391113

>  <ALogP>
-4.5043

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01374

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJQDTZCDSESIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
ONJQDTZCDSESIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
582.4342

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 54.5596 2.9999 0.0 0
M  V30 2 C 53.6935 2.5 0.0 0
M  V30 3 O 52.8275 3.0 0.0 0
M  V30 4 C 53.6935 1.4999 0.0 0
M  V30 5 O 52.8275 1.0 0.0 0
M  V30 6 C 54.5596 0.9999 0.0 0
M  V30 7 C 52.8275 0.0 0.0 0
M  V30 8 O 55.4256 1.4999 0.0 0
M  V30 9 C 54.5596 0.0 0.0 0
M  V30 10 O 51.9615 -0.5 0.0 0
M  V30 11 C 53.6935 -0.4999 0.0 0
M  V30 12 O 55.4256 -0.5 0.0 0
M  V30 13 C 51.0954 0.0 0.0 0
M  V30 14 O 53.6935 -1.5 0.0 0
M  V30 15 C 50.2294 -0.5 0.0 0
M  V30 16 O 49.3634 0.0 0.0 0
M  V30 17 C 48.4974 -0.5 0.0 0
M  V30 18 C 47.6313 0.0 0.0 0
M  V30 19 O 46.7653 -0.5 0.0 0
M  V30 20 C 45.8993 0.0 0.0 0
M  V30 21 C 45.0333 -0.5 0.0 0
M  V30 22 O 44.1672 0.0 0.0 0
M  V30 23 C 43.3012 -0.5 0.0 0
M  V30 24 C 42.4352 0.0 0.0 0
M  V30 25 O 41.5692 -0.5 0.0 0
M  V30 26 C 40.7031 0.0 0.0 0
M  V30 27 C 39.8371 -0.5 0.0 0
M  V30 28 O 38.9711 0.0 0.0 0
M  V30 29 C 38.1051 -0.5 0.0 0
M  V30 30 C 37.239 0.0 0.0 0
M  V30 31 O 36.373 -0.5 0.0 0
M  V30 32 C 35.507 0.0 0.0 0
M  V30 33 C 34.641 -0.5 0.0 0
M  V30 34 O 33.7749 0.0 0.0 0
M  V30 35 C 32.9089 -0.5 0.0 0
M  V30 36 C 32.0429 0.0 0.0 0
M  V30 37 O 31.1769 -0.5 0.0 0
M  V30 38 C 30.3108 0.0 0.0 0
M  V30 39 C 29.4448 -0.5 0.0 0
M  V30 40 O 28.5788 0.0 0.0 0
M  V30 41 C 27.7128 -0.5 0.0 0
M  V30 42 C 26.8467 0.0 0.0 0
M  V30 43 O 25.9807 -0.5 0.0 0
M  V30 44 C 25.1147 0.0 0.0 0
M  V30 45 C 24.2487 -0.5 0.0 0
M  V30 46 O 23.3826 0.0 0.0 0
M  V30 47 C 22.5166 -0.5 0.0 0
M  V30 48 C 21.6506 0.0 0.0 0
M  V30 49 O 20.7846 -0.5 0.0 0
M  V30 50 C 19.9185 0.0 0.0 0
M  V30 51 C 19.0525 -0.5 0.0 0
M  V30 52 O 18.1865 0.0 0.0 0
M  V30 53 C 17.3205 -0.5 0.0 0
M  V30 54 C 16.4544 0.0 0.0 0
M  V30 55 O 15.5884 -0.5 0.0 0
M  V30 56 C 14.7224 0.0 0.0 0
M  V30 57 C 13.8564 -0.5 0.0 0
M  V30 58 O 12.9903 0.0 0.0 0
M  V30 59 C 12.1243 -0.5 0.0 0
M  V30 60 C 11.2583 0.0 0.0 0
M  V30 61 C 10.3923 -0.5 0.0 0
M  V30 62 C 9.5262 0.0 0.0 0
M  V30 63 C 8.6602 -0.5 0.0 0
M  V30 64 C 7.7942 0.0 0.0 0
M  V30 65 C 6.9282 -0.5 0.0 0
M  V30 66 C 6.0621 0.0 0.0 0
M  V30 67 C 5.1961 -0.5 0.0 0
M  V30 68 C 4.3301 0.0 0.0 0
M  V30 69 C 3.4641 -0.5 0.0 0
M  V30 70 C 2.598 0.0 0.0 0
M  V30 71 C 1.732 -0.5 0.0 0
M  V30 72 C 0.866 0.0 0.0 0
M  V30 73 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 71 72
M  V30 72 1 72 73
M  V30 73 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
giLd@t@@@B@apdZKGaITF[GdHerUV`vYmNR[efu}UUUUUUUUUUUUUUUUUUTPhZjjjjjjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01375

>  <Molecule Name 2>
BTM01375

>  <InChI>
InChI=1S/C51H100O22/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-57-16-17-58-18-19-59-20-21-60-22-23-61-24-25-62-26-27-63-28-29-64-30-31-65-32-33-66-34-35-67-36-37-68-38-39-69-40-41-70-42-43-71-44-45-72-51-48(54)46(52)47(53)49(73-51)50(55)56/h46-49,51-54H,2-45H2,1H3,(H,55,56)

>  <InChiKey>
MHSHFOXWPSKKPX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C51H100O22

>  <Major_Isotope_Mass>
1064.670625

>  <ALogP>
-7.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01375

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UGCNFGIEGOMYFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C45H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-47-18-20-49-22-24-51-26-28-53-30-32-55-34-36-57-38-40-59-42-44-61-45-43-60-41-39-58-37-35-56-33-31-54-29-27-52-25-23-50-21-19-48-17-15-46/h46H,2-45H2,1H3

>  <Precursor_InChIKey>
UGCNFGIEGOMYFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
888.6385

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 52.8275 0.0 0.0 0
M  V30 2 O 53.3275 -0.866 0.0 0
M  V30 3 O 52.3275 0.866 0.0 0
M  V30 4 O 51.9615 -0.5 0.0 0
M  V30 5 O 53.6935 0.4999 0.0 0
M  V30 6 C 51.0954 0.0 0.0 0
M  V30 7 C 50.2294 -0.5 0.0 0
M  V30 8 O 49.3634 0.0 0.0 0
M  V30 9 C 48.4974 -0.5 0.0 0
M  V30 10 C 47.6313 0.0 0.0 0
M  V30 11 O 46.7653 -0.5 0.0 0
M  V30 12 C 45.8993 0.0 0.0 0
M  V30 13 C 45.0333 -0.5 0.0 0
M  V30 14 O 44.1672 0.0 0.0 0
M  V30 15 C 43.3012 -0.5 0.0 0
M  V30 16 C 42.4352 0.0 0.0 0
M  V30 17 O 41.5692 -0.5 0.0 0
M  V30 18 C 40.7031 0.0 0.0 0
M  V30 19 C 39.8371 -0.5 0.0 0
M  V30 20 O 38.9711 0.0 0.0 0
M  V30 21 C 38.1051 -0.5 0.0 0
M  V30 22 C 37.239 0.0 0.0 0
M  V30 23 O 36.373 -0.5 0.0 0
M  V30 24 C 35.507 0.0 0.0 0
M  V30 25 C 34.641 -0.5 0.0 0
M  V30 26 O 33.7749 0.0 0.0 0
M  V30 27 C 32.9089 -0.5 0.0 0
M  V30 28 C 32.0429 0.0 0.0 0
M  V30 29 O 31.1769 -0.5 0.0 0
M  V30 30 C 30.3108 0.0 0.0 0
M  V30 31 C 29.4448 -0.5 0.0 0
M  V30 32 O 28.5788 0.0 0.0 0
M  V30 33 C 27.7128 -0.5 0.0 0
M  V30 34 C 26.8467 0.0 0.0 0
M  V30 35 O 25.9807 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 C 24.2487 -0.5 0.0 0
M  V30 38 O 23.3826 0.0 0.0 0
M  V30 39 C 22.5166 -0.5 0.0 0
M  V30 40 C 21.6506 0.0 0.0 0
M  V30 41 O 20.7846 -0.5 0.0 0
M  V30 42 C 19.9185 0.0 0.0 0
M  V30 43 C 19.0525 -0.5 0.0 0
M  V30 44 O 18.1865 0.0 0.0 0
M  V30 45 C 17.3205 -0.5 0.0 0
M  V30 46 C 16.4544 0.0 0.0 0
M  V30 47 O 15.5884 -0.5 0.0 0
M  V30 48 C 14.7224 0.0 0.0 0
M  V30 49 C 13.8564 -0.5 0.0 0
M  V30 50 O 12.9903 0.0 0.0 0
M  V30 51 C 12.1243 -0.5 0.0 0
M  V30 52 C 11.2583 0.0 0.0 0
M  V30 53 C 10.3923 -0.5 0.0 0
M  V30 54 C 9.5262 0.0 0.0 0
M  V30 55 C 8.6602 -0.5 0.0 0
M  V30 56 C 7.7942 0.0 0.0 0
M  V30 57 C 6.9282 -0.5 0.0 0
M  V30 58 C 6.0621 0.0 0.0 0
M  V30 59 C 5.1961 -0.5 0.0 0
M  V30 60 C 4.3301 0.0 0.0 0
M  V30 61 C 3.4641 -0.5 0.0 0
M  V30 62 C 2.598 0.0 0.0 0
M  V30 63 C 1.732 -0.5 0.0 0
M  V30 64 C 0.866 0.0 0.0 0
M  V30 65 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ghHDAd`@HBC@PxJK@SHtfGObJdJuNhp@HrRPyIIIIIIIIIIIIIIIIIIIIIIIIIIIIIZjjjjjjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01376

>  <Molecule Name 2>
BTM01376

>  <InChI>
InChI=1S/C45H92O19S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-49-16-17-50-18-19-51-20-21-52-22-23-53-24-25-54-26-27-55-28-29-56-30-31-57-32-33-58-34-35-59-36-37-60-38-39-61-40-41-62-42-43-63-44-45-64-65(46,47)48/h2-45H2,1H3,(H,46,47,48)

>  <InChiKey>
PHRTULMVGHTFFD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C45H92O19S

>  <Major_Isotope_Mass>
968.595352

>  <ALogP>
-6.1537

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01376

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UGCNFGIEGOMYFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C45H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-47-18-20-49-22-24-51-26-28-53-30-32-55-34-36-57-38-40-59-42-44-61-45-43-60-41-39-58-37-35-56-33-31-54-29-27-52-25-23-50-21-19-48-17-15-46/h46H,2-45H2,1H3

>  <Precursor_InChIKey>
UGCNFGIEGOMYFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
888.6385

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 O 19.9185 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPC@@@DBNIMKG@lfilbfbTTrVaRRRRRRRRRRPbcUUUTuUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01377

>  <Molecule Name 2>
BTM01377

>  <InChI>
InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-33-13-14-34-15-16-35-17-18-36-19-20(27)37-26-23(30)21(28)22(29)24(38-26)25(31)32/h21-24,26,28-30H,2-19H2,1H3,(H,31,32)

>  <InChiKey>
QEDQDBXFMZUYDK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O12

>  <Major_Isotope_Mass>
552.314577

>  <ALogP>
-5.6077

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01377

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXWLNXGYIWKCDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24-15-16-25-17-18-26-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <Precursor_InChIKey>
VXWLNXGYIWKCDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 0.0 0.0 0
M  V30 2 C 33.7749 -0.75 0.0 0
M  V30 3 O 33.7749 -2.2499 0.0 0
M  V30 4 C 32.4759 0.0 0.0 0
M  V30 5 N 31.1769 -0.75 0.0 0
M  V30 6 C 29.8778 0.0 0.0 0
M  V30 7 O 29.8778 1.4999 0.0 0
M  V30 8 C 28.5788 -0.75 0.0 0
M  V30 9 O 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 O 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 20.7846 -0.75 0.0 0
M  V30 15 O 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 O 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwap@B@PpVgQR[VuUUUUUUVjZjjjjjjj@@ !B_`BH@m\BuwwW?Gx@uwwW@m]}upKW_]_|uwwW@m]}upKW_]\BuwwW?M]}upKW_]\BuwwW?M]}upKW_P

>  <Molecule Name>
BTM01378

>  <Molecule Name 2>
BTM01378

>  <InChI>
InChI=1S/C22H43NO7/c1-2-3-4-5-6-7-8-9-10-11-12-27-13-14-28-15-16-29-17-18-30-20-21(24)23-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)

>  <InChiKey>
MNKBHHXAARIFCS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H43NO7

>  <Major_Isotope_Mass>
433.303953

>  <ALogP>
-4.6421

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01378

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXWLNXGYIWKCDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOCCOCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24-15-16-25-17-18-26-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <Precursor_InChIKey>
VXWLNXGYIWKCDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 42.4352 2.9999 0.0 0
M  V30 2 C 41.5692 2.5 0.0 0
M  V30 3 O 40.7031 3.0 0.0 0
M  V30 4 C 41.5692 1.4999 0.0 0
M  V30 5 O 40.7031 1.0 0.0 0
M  V30 6 C 42.4352 0.9999 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 43.3012 1.4999 0.0 0
M  V30 9 C 42.4352 0.0 0.0 0
M  V30 10 O 39.8371 -0.5 0.0 0
M  V30 11 C 41.5692 -0.4999 0.0 0
M  V30 12 O 43.3012 -0.5 0.0 0
M  V30 13 C 38.9711 0.0 0.0 0
M  V30 14 O 41.5692 -1.5 0.0 0
M  V30 15 C 38.1051 -0.5 0.0 0
M  V30 16 O 37.239 0.0 0.0 0
M  V30 17 C 36.373 -0.5 0.0 0
M  V30 18 C 35.507 0.0 0.0 0
M  V30 19 O 34.641 -0.5 0.0 0
M  V30 20 C 33.7749 0.0 0.0 0
M  V30 21 C 32.9089 -0.5 0.0 0
M  V30 22 O 32.0429 0.0 0.0 0
M  V30 23 C 31.1769 -0.5 0.0 0
M  V30 24 C 30.3108 0.0 0.0 0
M  V30 25 O 29.4448 -0.5 0.0 0
M  V30 26 C 28.5788 0.0 0.0 0
M  V30 27 C 27.7128 -0.5 0.0 0
M  V30 28 O 26.8467 0.0 0.0 0
M  V30 29 C 25.9807 -0.5 0.0 0
M  V30 30 C 25.1147 0.0 0.0 0
M  V30 31 O 24.2487 -0.5 0.0 0
M  V30 32 C 23.3826 0.0 0.0 0
M  V30 33 C 22.5166 -0.5 0.0 0
M  V30 34 O 21.6506 0.0 0.0 0
M  V30 35 C 20.7846 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 O 19.0525 -0.5 0.0 0
M  V30 38 C 18.1865 0.0 0.0 0
M  V30 39 C 17.3205 -0.5 0.0 0
M  V30 40 O 16.4544 0.0 0.0 0
M  V30 41 C 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 0.0 0.0 0
M  V30 43 O 13.8564 -0.5 0.0 0
M  V30 44 C 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 C 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 C 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01379

>  <Molecule Name 2>
BTM01379

>  <InChI>
InChI=1S/C42H82O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-48-17-18-49-19-20-50-21-22-51-23-24-52-25-26-53-27-28-54-29-30-55-31-32-56-33-34-57-35-36-58-42-39(45)37(43)38(44)40(59-42)41(46)47/h37-40,42-45H,2-36H2,1H3,(H,46,47)

>  <InChiKey>
JZNYSTZBYVKWJM-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H82O17

>  <Major_Isotope_Mass>
858.555201

>  <ALogP>
-7.3831

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01379

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWINLZAYDMUOAE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-35-36-47-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
ZWINLZAYDMUOAE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
682.5231

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 40.7031 0.0 0.0 0
M  V30 2 O 41.2031 -0.866 0.0 0
M  V30 3 O 40.2031 0.866 0.0 0
M  V30 4 O 39.8371 -0.5 0.0 0
M  V30 5 O 41.5692 0.4999 0.0 0
M  V30 6 C 38.9711 0.0 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 37.239 0.0 0.0 0
M  V30 9 C 36.373 -0.5 0.0 0
M  V30 10 C 35.507 0.0 0.0 0
M  V30 11 O 34.641 -0.5 0.0 0
M  V30 12 C 33.7749 0.0 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 32.0429 0.0 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 C 30.3108 0.0 0.0 0
M  V30 17 O 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 C 27.7128 -0.5 0.0 0
M  V30 20 O 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 C 25.1147 0.0 0.0 0
M  V30 23 O 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 22.5166 -0.5 0.0 0
M  V30 26 O 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 C 17.3205 -0.5 0.0 0
M  V30 32 O 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 C 14.7224 0.0 0.0 0
M  V30 35 O 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 C 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltpGH@HDLBNEK@lficodP@cIICddddddddddddddddddddddejjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01380

>  <Molecule Name 2>
BTM01380

>  <InChI>
InChI=1S/C36H74O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40-17-18-41-19-20-42-21-22-43-23-24-44-25-26-45-27-28-46-29-30-47-31-32-48-33-34-49-35-36-50-51(37,38)39/h2-36H2,1H3,(H,37,38,39)

>  <InChiKey>
QSOZDIZKRYIUHF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H74O14S

>  <Major_Isotope_Mass>
762.479928

>  <ALogP>
-5.7872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01380

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWINLZAYDMUOAE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-19-21-40-23-25-42-27-29-44-31-33-46-35-36-47-34-32-45-30-28-43-26-24-41-22-20-39-18-16-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
ZWINLZAYDMUOAE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
682.5231

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.4999 0.0 0
M  V30 2 C 30.3108 0.0 0.0 0
M  V30 3 O 30.3108 1.0 0.0 0
M  V30 4 C 29.4448 -0.5 0.0 0
M  V30 5 O 28.5788 0.0 0.0 0
M  V30 6 C 29.4448 -1.4999 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 30.3108 -1.9999 0.0 0
M  V30 9 C 28.5788 -2.0 0.0 0
M  V30 10 O 26.8467 0.0 0.0 0
M  V30 11 C 27.7128 -1.5 0.0 0
M  V30 12 O 28.5788 -3.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 26.8467 -2.0 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 O 24.2487 -0.5 0.0 0
M  V30 17 C 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 O 21.6506 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 19.0525 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 O 16.4544 0.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 O 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPC@@@DBNIMKODjamdfyYm_UUUUUUUUUQEFjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01381

>  <Molecule Name 2>
BTM01381

>  <InChI>
InChI=1S/C32H62O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-32-29(35)27(33)28(34)30(44-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
PSONLDHOFSBRSI-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O12

>  <Major_Isotope_Mass>
638.424127

>  <ALogP>
-6.7286

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01381

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJZQCJWPIYNMQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-28-19-21-30-23-25-32-26-24-31-22-20-29-18-16-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
CJZQCJWPIYNMQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
462.392

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.75 0.0 0
M  V30 2 O 40.8192 -2.049 0.0 0
M  V30 3 O 42.3192 0.549 0.0 0
M  V30 4 O 40.2701 0.0 0.0 0
M  V30 5 O 42.8682 -1.5 0.0 0
M  V30 6 C 38.9711 -0.75 0.0 0
M  V30 7 C 37.6721 0.0 0.0 0
M  V30 8 O 36.373 -0.75 0.0 0
M  V30 9 C 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 O 32.4759 0.0 0.0 0
M  V30 12 C 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 O 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 O 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PIH@HDLBNEK@l`@cIICdddddddddddddddmUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01382

>  <Molecule Name 2>
BTM01382

>  <InChI>
InChI=1S/C26H54O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-25-26-35-36(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
DCPWCLQQBFRNDC-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O9S

>  <Major_Isotope_Mass>
542.348854

>  <ALogP>
-5.1327

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01382

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJZQCJWPIYNMQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C26H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-28-19-21-30-23-25-32-26-24-31-22-20-29-18-16-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
CJZQCJWPIYNMQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
462.392

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 O 21.6506 0.9999 0.0 0
M  V30 16 C 20.7846 -0.5 0.0 0
M  V30 17 O 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 18.1865 0.0 0.0 0
M  V30 20 O 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 O 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 O 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPC@@@DBNIMKG@lfilbfbTTrVaRRRRRRRRRRRPbcUUUTuUUUUUUUT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01383

>  <Molecule Name 2>
BTM01383

>  <InChI>
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-35-15-16-36-17-18-37-19-20-38-21-22(29)39-28-25(32)23(30)24(31)26(40-28)27(33)34/h23-26,28,30-32H,2-21H2,1H3,(H,33,34)

>  <InChiKey>
ZRSQOMNFKALXDZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O12

>  <Major_Isotope_Mass>
580.345877

>  <ALogP>
-6.1837

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01383

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWTTWPTXRWUSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-15-16-26-17-18-27-19-20-28-21-22(23)24/h2-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
IWTTWPTXRWUSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.6721 0.0 0.0 0
M  V30 2 C 36.373 -0.75 0.0 0
M  V30 3 O 36.373 -2.2499 0.0 0
M  V30 4 C 35.074 0.0 0.0 0
M  V30 5 N 33.7749 -0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 O 32.4759 1.4999 0.0 0
M  V30 8 C 31.1769 -0.75 0.0 0
M  V30 9 O 29.8778 0.0 0.0 0
M  V30 10 C 28.5788 -0.75 0.0 0
M  V30 11 C 27.2798 0.0 0.0 0
M  V30 12 O 25.9807 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 C 23.3826 -0.75 0.0 0
M  V30 15 O 22.0836 0.0 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 O 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_hN@@B@DFAMGHdfumUUUUUUUVjZjjjjjjjh@@ !B_`BH?M_|uwwW@gx@uwwW@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW?M]}upKW_]_|uwwW@m]}upKW_]\Buwt

>  <Molecule Name>
BTM01384

>  <Molecule Name 2>
BTM01384

>  <InChI>
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-29-15-16-30-17-18-31-19-20-32-22-23(26)25-21-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

>  <InChiKey>
BPOULHBDSVNWHG-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO7

>  <Major_Isotope_Mass>
461.335253

>  <ALogP>
-5.2181

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01384

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWTTWPTXRWUSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-15-16-26-17-18-27-19-20-28-21-22(23)24/h2-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
IWTTWPTXRWUSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.0429 3.0 0.0 0
M  V30 2 C 31.1769 2.5 0.0 0
M  V30 3 O 30.3108 2.9999 0.0 0
M  V30 4 C 31.1769 1.5 0.0 0
M  V30 5 O 30.3108 0.9999 0.0 0
M  V30 6 C 32.0429 1.0 0.0 0
M  V30 7 C 30.3108 0.0 0.0 0
M  V30 8 O 32.9089 1.5 0.0 0
M  V30 9 C 32.0429 0.0 0.0 0
M  V30 10 O 29.4448 -0.5 0.0 0
M  V30 11 C 31.1769 -0.5 0.0 0
M  V30 12 O 32.9089 -0.4999 0.0 0
M  V30 13 C 28.5788 0.0 0.0 0
M  V30 14 O 31.1769 -1.4999 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 O 26.8467 0.0 0.0 0
M  V30 17 C 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 O 24.2487 -0.5 0.0 0
M  V30 20 C 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 O 21.6506 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 O 19.0525 -0.5 0.0 0
M  V30 26 C 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 O 16.4544 0.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 13.8564 -0.5 0.0 0
M  V30 32 C 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 O 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 O 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo_PO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUQEFjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01385

>  <Molecule Name 2>
BTM01385

>  <InChI>
InChI=1S/C32H62O15/c1-2-3-4-5-6-7-8-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-32-29(35)27(33)28(34)30(47-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
AHIIXAUYRGOHJP-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O15

>  <Major_Isotope_Mass>
686.408871

>  <ALogP>
-5.3933

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01385

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UJMHIOBAHVUDGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C26H54O9/c1-2-3-4-5-6-7-8-9-11-28-13-15-30-17-19-32-21-23-34-25-26-35-24-22-33-20-18-31-16-14-29-12-10-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
UJMHIOBAHVUDGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
510.3767

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 30.3108 0.0 0.0 0
M  V30 2 O 30.8108 -0.866 0.0 0
M  V30 3 O 29.8108 0.866 0.0 0
M  V30 4 O 29.4448 -0.5 0.0 0
M  V30 5 O 31.1769 0.5 0.0 0
M  V30 6 C 28.5788 0.0 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 26.8467 0.0 0.0 0
M  V30 9 C 25.9807 -0.5 0.0 0
M  V30 10 C 25.1147 0.0 0.0 0
M  V30 11 O 24.2487 -0.5 0.0 0
M  V30 12 C 23.3826 0.0 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 21.6506 0.0 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 O 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 O 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enVPCH@HDLBNEK@lfic`@cIICddddddddddddddddejjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01386

>  <Molecule Name 2>
BTM01386

>  <InChI>
InChI=1S/C26H54O12S/c1-2-3-4-5-6-7-8-9-10-30-11-12-31-13-14-32-15-16-33-17-18-34-19-20-35-21-22-36-23-24-37-25-26-38-39(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
PHNPCAIINBEEDU-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O12S

>  <Major_Isotope_Mass>
590.333598

>  <ALogP>
-3.7974

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01386

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UJMHIOBAHVUDGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C26H54O9/c1-2-3-4-5-6-7-8-9-11-28-13-15-30-17-19-32-21-23-34-25-26-35-24-22-33-20-18-31-16-14-29-12-10-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
UJMHIOBAHVUDGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
510.3767

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 44.1672 2.9999 0.0 0
M  V30 2 C 43.3012 2.5 0.0 0
M  V30 3 O 42.4352 3.0 0.0 0
M  V30 4 C 43.3012 1.4999 0.0 0
M  V30 5 O 42.4352 1.0 0.0 0
M  V30 6 C 44.1672 0.9999 0.0 0
M  V30 7 C 42.4352 0.0 0.0 0
M  V30 8 O 45.0333 1.4999 0.0 0
M  V30 9 C 44.1672 0.0 0.0 0
M  V30 10 O 41.5692 -0.5 0.0 0
M  V30 11 C 43.3012 -0.4999 0.0 0
M  V30 12 O 45.0333 -0.5 0.0 0
M  V30 13 C 40.7031 0.0 0.0 0
M  V30 14 O 43.3012 -1.5 0.0 0
M  V30 15 C 39.8371 -0.5 0.0 0
M  V30 16 O 38.9711 0.0 0.0 0
M  V30 17 C 38.1051 -0.5 0.0 0
M  V30 18 C 37.239 0.0 0.0 0
M  V30 19 O 36.373 -0.5 0.0 0
M  V30 20 C 35.507 0.0 0.0 0
M  V30 21 C 34.641 -0.5 0.0 0
M  V30 22 O 33.7749 0.0 0.0 0
M  V30 23 C 32.9089 -0.5 0.0 0
M  V30 24 C 32.0429 0.0 0.0 0
M  V30 25 O 31.1769 -0.5 0.0 0
M  V30 26 C 30.3108 0.0 0.0 0
M  V30 27 C 29.4448 -0.5 0.0 0
M  V30 28 O 28.5788 0.0 0.0 0
M  V30 29 C 27.7128 -0.5 0.0 0
M  V30 30 C 26.8467 0.0 0.0 0
M  V30 31 O 25.9807 -0.5 0.0 0
M  V30 32 C 25.1147 0.0 0.0 0
M  V30 33 C 24.2487 -0.5 0.0 0
M  V30 34 O 23.3826 0.0 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 21.6506 0.0 0.0 0
M  V30 37 O 20.7846 -0.5 0.0 0
M  V30 38 C 19.9185 0.0 0.0 0
M  V30 39 C 19.0525 -0.5 0.0 0
M  V30 40 O 18.1865 0.0 0.0 0
M  V30 41 C 17.3205 -0.5 0.0 0
M  V30 42 C 16.4544 0.0 0.0 0
M  V30 43 O 15.5884 -0.5 0.0 0
M  V30 44 C 14.7224 0.0 0.0 0
M  V30 45 C 13.8564 -0.5 0.0 0
M  V30 46 O 12.9903 0.0 0.0 0
M  V30 47 C 12.1243 -0.5 0.0 0
M  V30 48 C 11.2583 0.0 0.0 0
M  V30 49 O 10.3923 -0.5 0.0 0
M  V30 50 C 9.5262 0.0 0.0 0
M  V30 51 C 8.6602 -0.5 0.0 0
M  V30 52 C 7.7942 0.0 0.0 0
M  V30 53 C 6.9282 -0.5 0.0 0
M  V30 54 C 6.0621 0.0 0.0 0
M  V30 55 C 5.1961 -0.5 0.0 0
M  V30 56 C 4.3301 0.0 0.0 0
M  V30 57 C 3.4641 -0.5 0.0 0
M  V30 58 C 2.598 0.0 0.0 0
M  V30 59 C 1.732 -0.5 0.0 0
M  V30 60 C 0.866 0.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek{pL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01387

>  <Molecule Name 2>
BTM01387

>  <InChI>
InChI=1S/C42H82O19/c1-2-3-4-5-6-7-8-9-10-11-12-48-13-14-49-15-16-50-17-18-51-19-20-52-21-22-53-23-24-54-25-26-55-27-28-56-29-30-57-31-32-58-33-34-59-35-36-60-42-39(45)37(43)38(44)40(61-42)41(46)47/h37-40,42-45H,2-36H2,1H3,(H,46,47)

>  <InChiKey>
LSBVLQSXAVZNFF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H82O19

>  <Major_Isotope_Mass>
890.54503

>  <ALogP>
-6.4929

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01387

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMPGRAUYWYBJKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O13/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
WMPGRAUYWYBJKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
714.5129

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 42.4352 0.0 0.0 0
M  V30 2 O 42.9352 -0.866 0.0 0
M  V30 3 O 41.9352 0.866 0.0 0
M  V30 4 O 41.5692 -0.5 0.0 0
M  V30 5 O 43.3012 0.4999 0.0 0
M  V30 6 C 40.7031 0.0 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 38.9711 0.0 0.0 0
M  V30 9 C 38.1051 -0.5 0.0 0
M  V30 10 C 37.239 0.0 0.0 0
M  V30 11 O 36.373 -0.5 0.0 0
M  V30 12 C 35.507 0.0 0.0 0
M  V30 13 C 34.641 -0.5 0.0 0
M  V30 14 O 33.7749 0.0 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 C 32.0429 0.0 0.0 0
M  V30 17 O 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 C 29.4448 -0.5 0.0 0
M  V30 20 O 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 C 26.8467 0.0 0.0 0
M  V30 23 O 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 C 24.2487 -0.5 0.0 0
M  V30 26 O 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 21.6506 0.0 0.0 0
M  V30 29 O 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 C 19.0525 -0.5 0.0 0
M  V30 32 O 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 C 16.4544 0.0 0.0 0
M  V30 35 O 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 C 13.8564 -0.5 0.0 0
M  V30 38 O 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 C 11.2583 0.0 0.0 0
M  V30 41 O 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejrp@h@HDLBNEK@lficodZQP@cIICdddddddddddddddddddddddejjjjjjjjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01388

>  <Molecule Name 2>
BTM01388

>  <InChI>
InChI=1S/C36H74O16S/c1-2-3-4-5-6-7-8-9-10-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-23-24-46-25-26-47-27-28-48-29-30-49-31-32-50-33-34-51-35-36-52-53(37,38)39/h2-36H2,1H3,(H,37,38,39)

>  <InChiKey>
KORVYZBRZQALBX-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H74O16S

>  <Major_Isotope_Mass>
794.469757

>  <ALogP>
-4.897

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01388

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMPGRAUYWYBJKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H74O13/c1-2-3-4-5-6-7-8-9-10-11-13-38-15-17-40-19-21-42-23-25-44-27-29-46-31-33-48-35-36-49-34-32-47-30-28-45-26-24-43-22-20-41-18-16-39-14-12-37/h37H,2-36H2,1H3

>  <Precursor_InChIKey>
WMPGRAUYWYBJKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
714.5129

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 O 18.1865 -2.25 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 N 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 15.5884 -2.25 0.0 0
M  V30 20 O 14.2894 1.5 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foaH@@`PSdmV]gHiheELehUEBddddaJZjjjfjZjjj`@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy__dCHoT`BrKuH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01389

>  <Molecule Name 2>
BTM01389

>  <InChI>
InChI=1S/C21H37NO9/c1-3-4-5-6-7-8-9-10-11-12-14(23)22(2)13-15(24)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h16-19,21,25-27H,3-13H2,1-2H3,(H,28,29)

>  <InChiKey>
UNVQFCAQPFUQOP-UHFFFAOYSA-N

>  <SMILES>
C(CN(C)C(CCCCCCCCCCC)=O)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37NO9

>  <Major_Isotope_Mass>
447.246832

>  <ALogP>
-5.2822

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01389

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BACYUWVYYTXETD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C)C(CCCCCCCCCCC)=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
BACYUWVYYTXETD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.2147

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.75 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 N 19.4855 0.0 0.0 0
M  V30 6 C 18.1865 -0.75 0.0 0
M  V30 7 O 18.1865 -2.25 0.0 0
M  V30 8 C 16.8874 0.0 0.0 0
M  V30 9 N 15.5884 -0.75 0.0 0
M  V30 10 C 14.2894 0.0 0.0 0
M  V30 11 C 15.5884 -2.25 0.0 0
M  V30 12 O 14.2894 1.5 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmPP@BB@aflbfRfTTJRRRRZijfjjj`@@ !B_`CW@h`BbGvH@gx@bGvH?Ha}_`A~Ox`BbGvH?Ha}b@JH_X`BbKvH@ha}b@H

>  <Molecule Name>
BTM01390

>  <Molecule Name 2>
BTM01390

>  <InChI>
InChI=1S/C17H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-16(21)19(2)14-15(20)18-13-17(22)23/h3-14H2,1-2H3,(H,18,20)(H,22,23)

>  <InChiKey>
BTCKMYWMVXYELS-UHFFFAOYSA-N

>  <SMILES>
C(CN(C)C(CCCCCCCCCCC)=O)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32N2O4

>  <Major_Isotope_Mass>
328.236208

>  <ALogP>
-4.3166

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01390

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BACYUWVYYTXETD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C)C(CCCCCCCCCCC)=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
BACYUWVYYTXETD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.2147

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 O 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPE@@@DBNIMKG@llbfbTTrVaRRRRRRRPbcUUUTuUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01391

>  <Molecule Name 2>
BTM01391

>  <InChI>
InChI=1S/C22H40O10/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16(23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3,(H,27,28)

>  <InChiKey>
SEVVFYAEVHOLHT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O10

>  <Major_Isotope_Mass>
464.262147

>  <ALogP>
-5.3459

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01391

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUNZARDETXBPIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
OUNZARDETXBPIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.23

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 O 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}aP@B@PpVdfumUUUUUjfjjjjj`@@ !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM01392

>  <Molecule Name 2>
BTM01392

>  <InChI>
InChI=1S/C18H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-24-16-17(20)19-15-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

>  <InChiKey>
LYONCNPRTYPLNT-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H35NO5

>  <Major_Isotope_Mass>
345.251523

>  <ALogP>
-4.3803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01392

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUNZARDETXBPIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
OUNZARDETXBPIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.23

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 54.5596 2.9999 0.0 0
M  V30 2 C 53.6935 2.5 0.0 0
M  V30 3 O 52.8275 3.0 0.0 0
M  V30 4 C 53.6935 1.4999 0.0 0
M  V30 5 O 52.8275 1.0 0.0 0
M  V30 6 C 54.5596 0.9999 0.0 0
M  V30 7 C 52.8275 0.0 0.0 0
M  V30 8 O 55.4256 1.4999 0.0 0
M  V30 9 C 54.5596 0.0 0.0 0
M  V30 10 O 51.9615 -0.5 0.0 0
M  V30 11 C 53.6935 -0.4999 0.0 0
M  V30 12 O 55.4256 -0.5 0.0 0
M  V30 13 C 51.0954 0.0 0.0 0
M  V30 14 O 53.6935 -1.5 0.0 0
M  V30 15 C 50.2294 -0.5 0.0 0
M  V30 16 O 49.3634 0.0 0.0 0
M  V30 17 C 48.4974 -0.5 0.0 0
M  V30 18 C 47.6313 0.0 0.0 0
M  V30 19 O 46.7653 -0.5 0.0 0
M  V30 20 C 45.8993 0.0 0.0 0
M  V30 21 C 45.0333 -0.5 0.0 0
M  V30 22 O 44.1672 0.0 0.0 0
M  V30 23 C 43.3012 -0.5 0.0 0
M  V30 24 C 42.4352 0.0 0.0 0
M  V30 25 O 41.5692 -0.5 0.0 0
M  V30 26 C 40.7031 0.0 0.0 0
M  V30 27 C 39.8371 -0.5 0.0 0
M  V30 28 O 38.9711 0.0 0.0 0
M  V30 29 C 38.1051 -0.5 0.0 0
M  V30 30 C 37.239 0.0 0.0 0
M  V30 31 O 36.373 -0.5 0.0 0
M  V30 32 C 35.507 0.0 0.0 0
M  V30 33 C 34.641 -0.5 0.0 0
M  V30 34 O 33.7749 0.0 0.0 0
M  V30 35 C 32.9089 -0.5 0.0 0
M  V30 36 C 32.0429 0.0 0.0 0
M  V30 37 O 31.1769 -0.5 0.0 0
M  V30 38 C 30.3108 0.0 0.0 0
M  V30 39 C 29.4448 -0.5 0.0 0
M  V30 40 O 28.5788 0.0 0.0 0
M  V30 41 C 27.7128 -0.5 0.0 0
M  V30 42 C 26.8467 0.0 0.0 0
M  V30 43 O 25.9807 -0.5 0.0 0
M  V30 44 C 25.1147 0.0 0.0 0
M  V30 45 C 24.2487 -0.5 0.0 0
M  V30 46 O 23.3826 0.0 0.0 0
M  V30 47 C 22.5166 -0.5 0.0 0
M  V30 48 C 21.6506 0.0 0.0 0
M  V30 49 O 20.7846 -0.5 0.0 0
M  V30 50 C 19.9185 0.0 0.0 0
M  V30 51 C 19.0525 -0.5 0.0 0
M  V30 52 O 18.1865 0.0 0.0 0
M  V30 53 C 17.3205 -0.5 0.0 0
M  V30 54 C 16.4544 0.0 0.0 0
M  V30 55 O 15.5884 -0.5 0.0 0
M  V30 56 C 14.7224 0.0 0.0 0
M  V30 57 C 13.8564 -0.5 0.0 0
M  V30 58 O 12.9903 0.0 0.0 0
M  V30 59 C 12.1243 -0.5 0.0 0
M  V30 60 C 11.2583 0.0 0.0 0
M  V30 61 O 10.3923 -0.5 0.0 0
M  V30 62 C 9.5262 0.0 0.0 0
M  V30 63 C 8.6602 -0.5 0.0 0
M  V30 64 C 7.7942 0.0 0.0 0
M  V30 65 C 6.9282 -0.5 0.0 0
M  V30 66 C 6.0621 0.0 0.0 0
M  V30 67 C 5.1961 -0.5 0.0 0
M  V30 68 C 4.3301 0.0 0.0 0
M  V30 69 C 3.4641 -0.5 0.0 0
M  V30 70 C 2.598 0.0 0.0 0
M  V30 71 C 1.732 -0.5 0.0 0
M  V30 72 C 0.866 0.0 0.0 0
M  V30 73 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 69 70
M  V30 70 1 70 71
M  V30 71 1 71 72
M  V30 72 1 72 73
M  V30 73 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
giLdAt@@@B@apdZKGaITF[GdHerUV`vYmNOIMrsZ~jjjjjjjjjjjjjjjjjjjHTMUUUUUUUUUUUUUUUUUUUUUUUP@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01393

>  <Molecule Name 2>
BTM01393

>  <InChI>
InChI=1S/C50H98O23/c1-2-3-4-5-6-7-8-9-10-11-12-56-13-14-57-15-16-58-17-18-59-19-20-60-21-22-61-23-24-62-25-26-63-27-28-64-29-30-65-31-32-66-33-34-67-35-36-68-37-38-69-39-40-70-41-42-71-43-44-72-50-47(53)45(51)46(52)48(73-50)49(54)55/h45-48,50-53H,2-44H2,1H3,(H,54,55)

>  <InChiKey>
NADFYBVELLJINP-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H98O23

>  <Major_Isotope_Mass>
1066.649889

>  <ALogP>
-7.0165

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01393

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCHZNTAOTOHPSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C44H90O17/c1-2-3-4-5-6-7-8-9-10-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-41-60-43-44-61-42-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45/h45H,2-44H2,1H3

>  <Precursor_InChIKey>
SCHZNTAOTOHPSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
890.6178

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 52.8275 0.0 0.0 0
M  V30 2 O 53.3275 -0.866 0.0 0
M  V30 3 O 52.3275 0.866 0.0 0
M  V30 4 O 51.9615 -0.5 0.0 0
M  V30 5 O 53.6935 0.4999 0.0 0
M  V30 6 C 51.0954 0.0 0.0 0
M  V30 7 C 50.2294 -0.5 0.0 0
M  V30 8 O 49.3634 0.0 0.0 0
M  V30 9 C 48.4974 -0.5 0.0 0
M  V30 10 C 47.6313 0.0 0.0 0
M  V30 11 O 46.7653 -0.5 0.0 0
M  V30 12 C 45.8993 0.0 0.0 0
M  V30 13 C 45.0333 -0.5 0.0 0
M  V30 14 O 44.1672 0.0 0.0 0
M  V30 15 C 43.3012 -0.5 0.0 0
M  V30 16 C 42.4352 0.0 0.0 0
M  V30 17 O 41.5692 -0.5 0.0 0
M  V30 18 C 40.7031 0.0 0.0 0
M  V30 19 C 39.8371 -0.5 0.0 0
M  V30 20 O 38.9711 0.0 0.0 0
M  V30 21 C 38.1051 -0.5 0.0 0
M  V30 22 C 37.239 0.0 0.0 0
M  V30 23 O 36.373 -0.5 0.0 0
M  V30 24 C 35.507 0.0 0.0 0
M  V30 25 C 34.641 -0.5 0.0 0
M  V30 26 O 33.7749 0.0 0.0 0
M  V30 27 C 32.9089 -0.5 0.0 0
M  V30 28 C 32.0429 0.0 0.0 0
M  V30 29 O 31.1769 -0.5 0.0 0
M  V30 30 C 30.3108 0.0 0.0 0
M  V30 31 C 29.4448 -0.5 0.0 0
M  V30 32 O 28.5788 0.0 0.0 0
M  V30 33 C 27.7128 -0.5 0.0 0
M  V30 34 C 26.8467 0.0 0.0 0
M  V30 35 O 25.9807 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 C 24.2487 -0.5 0.0 0
M  V30 38 O 23.3826 0.0 0.0 0
M  V30 39 C 22.5166 -0.5 0.0 0
M  V30 40 C 21.6506 0.0 0.0 0
M  V30 41 O 20.7846 -0.5 0.0 0
M  V30 42 C 19.9185 0.0 0.0 0
M  V30 43 C 19.0525 -0.5 0.0 0
M  V30 44 O 18.1865 0.0 0.0 0
M  V30 45 C 17.3205 -0.5 0.0 0
M  V30 46 C 16.4544 0.0 0.0 0
M  V30 47 O 15.5884 -0.5 0.0 0
M  V30 48 C 14.7224 0.0 0.0 0
M  V30 49 C 13.8564 -0.5 0.0 0
M  V30 50 O 12.9903 0.0 0.0 0
M  V30 51 C 12.1243 -0.5 0.0 0
M  V30 52 C 11.2583 0.0 0.0 0
M  V30 53 O 10.3923 -0.5 0.0 0
M  V30 54 C 9.5262 0.0 0.0 0
M  V30 55 C 8.6602 -0.5 0.0 0
M  V30 56 C 7.7942 0.0 0.0 0
M  V30 57 C 6.9282 -0.5 0.0 0
M  V30 58 C 6.0621 0.0 0.0 0
M  V30 59 C 5.1961 -0.5 0.0 0
M  V30 60 C 4.3301 0.0 0.0 0
M  V30 61 C 3.4641 -0.5 0.0 0
M  V30 62 C 2.598 0.0 0.0 0
M  V30 63 C 1.732 -0.5 0.0 0
M  V30 64 C 0.866 0.0 0.0 0
M  V30 65 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ghHD@T`@HBC@PxJK@SHtfGObJdJuNhqX@DYIH\dddddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUUUU@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01394

>  <Molecule Name 2>
BTM01394

>  <InChI>
InChI=1S/C44H90O20S/c1-2-3-4-5-6-7-8-9-10-11-12-48-13-14-49-15-16-50-17-18-51-19-20-52-21-22-53-23-24-54-25-26-55-27-28-56-29-30-57-31-32-58-33-34-59-35-36-60-37-38-61-39-40-62-41-42-63-43-44-64-65(45,46)47/h2-44H2,1H3,(H,45,46,47)

>  <InChiKey>
GBDQAVITTKRBOI-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H90O20S

>  <Major_Isotope_Mass>
970.574616

>  <ALogP>
-5.4206

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01394

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCHZNTAOTOHPSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C44H90O17/c1-2-3-4-5-6-7-8-9-10-11-13-46-15-17-48-19-21-50-23-25-52-27-29-54-31-33-56-35-37-58-39-41-60-43-44-61-42-40-59-38-36-57-34-32-55-30-28-53-26-24-51-22-20-49-18-16-47-14-12-45/h45H,2-44H2,1H3

>  <Precursor_InChIKey>
SCHZNTAOTOHPSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
890.6178

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 O 19.9185 0.0 0.0 0
M  V30 17 C 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 O 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 O 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PK@@@DBNIMKODjamgdfyYm_UUUUUUUTQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01395

>  <Molecule Name 2>
BTM01395

>  <InChI>
InChI=1S/C26H50O13/c1-2-3-4-5-6-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-26-23(29)21(27)22(28)24(39-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
SWOXRCUNZTUZOX-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O13

>  <Major_Isotope_Mass>
570.325142

>  <ALogP>
-4.5555

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01395

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVSOZSGWKFPDFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O7/c1-2-3-4-5-6-7-9-22-11-13-24-15-17-26-19-20-27-18-16-25-14-12-23-10-8-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
VVSOZSGWKFPDFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
394.293

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.074 0.0 0.0 0
M  V30 2 O 35.824 -1.299 0.0 0
M  V30 3 O 34.324 1.299 0.0 0
M  V30 4 O 33.7749 -0.75 0.0 0
M  V30 5 O 36.373 0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 0.0 0.0 0
M  V30 11 O 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 O 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 O 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foo@j@HHpSbkArt@QddarRRRRRRRRRRRRuUUUUUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01396

>  <Molecule Name 2>
BTM01396

>  <InChI>
InChI=1S/C20H42O10S/c1-2-3-4-5-6-7-8-24-9-10-25-11-12-26-13-14-27-15-16-28-17-18-29-19-20-30-31(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
ZGHBLOCPUWLSQN-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCC)CCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O10S

>  <Major_Isotope_Mass>
474.249869

>  <ALogP>
-2.9596

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01396

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVSOZSGWKFPDFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O7/c1-2-3-4-5-6-7-9-22-11-13-24-15-17-26-19-20-27-18-16-25-14-12-23-10-8-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
VVSOZSGWKFPDFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
394.293

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 O 15.5884 -1.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 13.8564 -0.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPE@@@DBNIMKG@llbfbTTrVaRRRRRRRRDTZjjjfjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01397

>  <Molecule Name 2>
BTM01397

>  <InChI>
InChI=1S/C23H42O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-30-14-15-31-16-17(24)32-23-20(27)18(25)19(26)21(33-23)22(28)29/h18-21,23,25-27H,2-16H2,1H3,(H,28,29)

>  <InChiKey>
HZQACNPCCJQVDI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42O10

>  <Major_Isotope_Mass>
478.277798

>  <ALogP>
-5.6339

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01397

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZSYVEVDNXPMQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-21-16-17(18)19/h2-16H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
YZSYVEVDNXPMQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.2457

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 N 24.6817 0.0 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 O 23.3826 -2.25 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 O 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficaP@B@PpVdfumUUUUUZijjjjjj@@ !B_`CW@h`BbGvH?Gx@bGvH@ha}b@JH_Xc|bGvH@ha}b@JH_Xc|bGvH@ha}b@JH_Xc|

>  <Molecule Name>
BTM01398

>  <Molecule Name 2>
BTM01398

>  <InChI>
InChI=1S/C19H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-14-15-25-17-18(21)20-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23)

>  <InChiKey>
ZVLOTYZFIKUVGU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H37NO5

>  <Major_Isotope_Mass>
359.267173

>  <ALogP>
-4.6683

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01398

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZSYVEVDNXPMQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-21-16-17(18)19/h2-16H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
YZSYVEVDNXPMQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.2457

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 34.641 -0.4999 0.0 0
M  V30 2 C 33.7749 0.0 0.0 0
M  V30 3 O 33.7749 1.0 0.0 0
M  V30 4 C 32.9089 -0.5 0.0 0
M  V30 5 O 32.0429 0.0 0.0 0
M  V30 6 C 32.9089 -1.4999 0.0 0
M  V30 7 C 31.1769 -0.5 0.0 0
M  V30 8 O 33.7749 -1.9999 0.0 0
M  V30 9 C 32.0429 -2.0 0.0 0
M  V30 10 O 30.3108 0.0 0.0 0
M  V30 11 C 31.1769 -1.5 0.0 0
M  V30 12 O 32.0429 -3.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 30.3108 -2.0 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 O 27.7128 -0.5 0.0 0
M  V30 17 C 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 O 25.1147 0.0 0.0 0
M  V30 20 C 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 O 22.5166 -0.5 0.0 0
M  V30 23 C 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 O 19.9185 0.0 0.0 0
M  V30 26 C 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 O 17.3205 -0.5 0.0 0
M  V30 29 C 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 O 14.7224 0.0 0.0 0
M  V30 32 C 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 O 12.1243 -0.5 0.0 0
M  V30 35 C 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`ppG@@@DBNIMKODjamghTfyYm_UUUUUUUUUUTQQjjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01399

>  <Molecule Name 2>
BTM01399

>  <InChI>
InChI=1S/C34H66O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-23-24-45-25-26-46-27-28-47-34-31(37)29(35)30(36)32(48-34)33(38)39/h29-32,34-37H,2-28H2,1H3,(H,38,39)

>  <InChiKey>
GQQSYEFAEQOGFY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O14

>  <Major_Isotope_Mass>
698.445257

>  <ALogP>
-6.4144

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01399

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JEKWNQSRRXIGSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-23-34-25-27-36-28-26-35-24-22-33-20-18-31-16-14-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
JEKWNQSRRXIGSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.4131

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.5 0.0 0
M  V30 2 O 30.6769 -1.366 0.0 0
M  V30 3 O 31.6769 0.366 0.0 0
M  V30 4 O 30.3108 0.0 0.0 0
M  V30 5 O 32.0429 -1.0 0.0 0
M  V30 6 C 29.4448 -0.5 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 27.7128 -0.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 C 25.9807 -0.5 0.0 0
M  V30 11 O 25.1147 0.0 0.0 0
M  V30 12 C 24.2487 -0.5 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 22.5166 -0.5 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 C 20.7846 -0.5 0.0 0
M  V30 17 O 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 18.1865 0.0 0.0 0
M  V30 20 O 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 O 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 O 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^PMH@HDLBNEK@lfi`@cIICdddddddddddddddddmUUUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01400

>  <Molecule Name 2>
BTM01400

>  <InChI>
InChI=1S/C28H58O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-32-15-16-33-17-18-34-19-20-35-21-22-36-23-24-37-25-26-38-27-28-39-40(29,30)31/h2-28H2,1H3,(H,29,30,31)

>  <InChiKey>
VZEPVSZIQWFLGT-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O11S

>  <Major_Isotope_Mass>
602.369984

>  <ALogP>
-4.8185

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01400

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JEKWNQSRRXIGSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C28H58O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-30-17-19-32-21-23-34-25-27-36-28-26-35-24-22-33-20-18-31-16-14-29/h29H,2-28H2,1H3

>  <Precursor_InChIKey>
JEKWNQSRRXIGSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.4131

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 O 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PK@@@DBNIMKODjamgdfyYm_UUUUUUUUUDTZjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01401

>  <Molecule Name 2>
BTM01401

>  <InChI>
InChI=1S/C30H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-36-13-14-37-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-30-27(33)25(31)26(32)28(43-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
JQNWULPXQVBKLS-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O13

>  <Major_Isotope_Mass>
626.387742

>  <ALogP>
-5.7075

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01401

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJCFEGKCRWEVSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
OJCFEGKCRWEVSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
450.3556

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTPEH@HDLBNEK@lf`@cIICddddddddddddddejjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01402

>  <Molecule Name 2>
BTM01402

>  <InChI>
InChI=1S/C24H50O10S/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-14-29-15-16-30-17-18-31-19-20-32-21-22-33-23-24-34-35(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
BNYUUDPIQXXNHL-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O10S

>  <Major_Isotope_Mass>
530.312469

>  <ALogP>
-4.1116

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01402

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJCFEGKCRWEVSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O7/c1-2-3-4-5-6-7-8-9-10-11-13-26-15-17-28-19-21-30-23-24-31-22-20-29-18-16-27-14-12-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
OJCFEGKCRWEVSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
450.3556

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 69 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 51.0954 3.0 0.0 0
M  V30 2 C 50.2294 2.5 0.0 0
M  V30 3 O 49.3634 3.0 0.0 0
M  V30 4 C 50.2294 1.5 0.0 0
M  V30 5 O 49.3634 1.0 0.0 0
M  V30 6 C 51.0954 1.0 0.0 0
M  V30 7 C 49.3634 0.0 0.0 0
M  V30 8 O 51.9615 1.5 0.0 0
M  V30 9 C 51.0954 0.0 0.0 0
M  V30 10 O 48.4974 -0.5 0.0 0
M  V30 11 C 50.2294 -0.4999 0.0 0
M  V30 12 O 51.9615 -0.4999 0.0 0
M  V30 13 C 47.6313 0.0 0.0 0
M  V30 14 O 50.2294 -1.4999 0.0 0
M  V30 15 C 46.7653 -0.5 0.0 0
M  V30 16 O 45.8993 0.0 0.0 0
M  V30 17 C 45.0333 -0.5 0.0 0
M  V30 18 C 44.1672 0.0 0.0 0
M  V30 19 O 43.3012 -0.5 0.0 0
M  V30 20 C 42.4352 0.0 0.0 0
M  V30 21 C 41.5692 -0.5 0.0 0
M  V30 22 O 40.7031 0.0 0.0 0
M  V30 23 C 39.8371 -0.5 0.0 0
M  V30 24 C 38.9711 0.0 0.0 0
M  V30 25 O 38.1051 -0.5 0.0 0
M  V30 26 C 37.239 0.0 0.0 0
M  V30 27 C 36.373 -0.5 0.0 0
M  V30 28 O 35.507 0.0 0.0 0
M  V30 29 C 34.641 -0.5 0.0 0
M  V30 30 C 33.7749 0.0 0.0 0
M  V30 31 O 32.9089 -0.5 0.0 0
M  V30 32 C 32.0429 0.0 0.0 0
M  V30 33 C 31.1769 -0.5 0.0 0
M  V30 34 O 30.3108 0.0 0.0 0
M  V30 35 C 29.4448 -0.5 0.0 0
M  V30 36 C 28.5788 0.0 0.0 0
M  V30 37 O 27.7128 -0.5 0.0 0
M  V30 38 C 26.8467 0.0 0.0 0
M  V30 39 C 25.9807 -0.5 0.0 0
M  V30 40 O 25.1147 0.0 0.0 0
M  V30 41 C 24.2487 -0.5 0.0 0
M  V30 42 C 23.3826 0.0 0.0 0
M  V30 43 O 22.5166 -0.5 0.0 0
M  V30 44 C 21.6506 0.0 0.0 0
M  V30 45 C 20.7846 -0.5 0.0 0
M  V30 46 O 19.9185 0.0 0.0 0
M  V30 47 C 19.0525 -0.5 0.0 0
M  V30 48 C 18.1865 0.0 0.0 0
M  V30 49 O 17.3205 -0.5 0.0 0
M  V30 50 C 16.4544 0.0 0.0 0
M  V30 51 C 15.5884 -0.5 0.0 0
M  V30 52 O 14.7224 0.0 0.0 0
M  V30 53 C 13.8564 -0.5 0.0 0
M  V30 54 C 12.9903 0.0 0.0 0
M  V30 55 O 12.1243 -0.5 0.0 0
M  V30 56 C 11.2583 0.0 0.0 0
M  V30 57 C 10.3923 -0.5 0.0 0
M  V30 58 C 9.5262 0.0 0.0 0
M  V30 59 C 8.6602 -0.5 0.0 0
M  V30 60 C 7.7942 0.0 0.0 0
M  V30 61 C 6.9282 -0.5 0.0 0
M  V30 62 C 6.0621 0.0 0.0 0
M  V30 63 C 5.1961 -0.5 0.0 0
M  V30 64 C 4.3301 0.0 0.0 0
M  V30 65 C 3.4641 -0.5 0.0 0
M  V30 66 C 2.598 0.0 0.0 0
M  V30 67 C 1.732 -0.5 0.0 0
M  V30 68 C 0.866 0.0 0.0 0
M  V30 69 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 66 67
M  V30 67 1 67 68
M  V30 68 1 68 69
M  V30 69 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjMDAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjjbECUUUUUUUUUUUUUUUUUUUUUUP@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01403

>  <Molecule Name 2>
BTM01403

>  <InChI>
InChI=1S/C48H94O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-54-15-16-55-17-18-56-19-20-57-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-35-36-65-37-38-66-39-40-67-41-42-68-48-45(51)43(49)44(50)46(69-48)47(52)53/h43-46,48-51H,2-42H2,1H3,(H,52,53)

>  <InChiKey>
KKATXSZLLAQLDA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H94O21

>  <Major_Isotope_Mass>
1006.62876

>  <ALogP>
-7.3307

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01403

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJCZFXPOKPORQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-44-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-41-42-57-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45-16-14-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
VJCZFXPOKPORQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
830.5966

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 49.3634 0.0 0.0 0
M  V30 2 O 49.8634 -0.866 0.0 0
M  V30 3 O 48.8634 0.866 0.0 0
M  V30 4 O 48.4974 -0.5 0.0 0
M  V30 5 O 50.2294 0.5 0.0 0
M  V30 6 C 47.6313 0.0 0.0 0
M  V30 7 C 46.7653 -0.5 0.0 0
M  V30 8 O 45.8993 0.0 0.0 0
M  V30 9 C 45.0333 -0.5 0.0 0
M  V30 10 C 44.1672 0.0 0.0 0
M  V30 11 O 43.3012 -0.5 0.0 0
M  V30 12 C 42.4352 0.0 0.0 0
M  V30 13 C 41.5692 -0.5 0.0 0
M  V30 14 O 40.7031 0.0 0.0 0
M  V30 15 C 39.8371 -0.5 0.0 0
M  V30 16 C 38.9711 0.0 0.0 0
M  V30 17 O 38.1051 -0.5 0.0 0
M  V30 18 C 37.239 0.0 0.0 0
M  V30 19 C 36.373 -0.5 0.0 0
M  V30 20 O 35.507 0.0 0.0 0
M  V30 21 C 34.641 -0.5 0.0 0
M  V30 22 C 33.7749 0.0 0.0 0
M  V30 23 O 32.9089 -0.5 0.0 0
M  V30 24 C 32.0429 0.0 0.0 0
M  V30 25 C 31.1769 -0.5 0.0 0
M  V30 26 O 30.3108 0.0 0.0 0
M  V30 27 C 29.4448 -0.5 0.0 0
M  V30 28 C 28.5788 0.0 0.0 0
M  V30 29 O 27.7128 -0.5 0.0 0
M  V30 30 C 26.8467 0.0 0.0 0
M  V30 31 C 25.9807 -0.5 0.0 0
M  V30 32 O 25.1147 0.0 0.0 0
M  V30 33 C 24.2487 -0.5 0.0 0
M  V30 34 C 23.3826 0.0 0.0 0
M  V30 35 O 22.5166 -0.5 0.0 0
M  V30 36 C 21.6506 0.0 0.0 0
M  V30 37 C 20.7846 -0.5 0.0 0
M  V30 38 O 19.9185 0.0 0.0 0
M  V30 39 C 19.0525 -0.5 0.0 0
M  V30 40 C 18.1865 0.0 0.0 0
M  V30 41 O 17.3205 -0.5 0.0 0
M  V30 42 C 16.4544 0.0 0.0 0
M  V30 43 C 15.5884 -0.5 0.0 0
M  V30 44 O 14.7224 0.0 0.0 0
M  V30 45 C 13.8564 -0.5 0.0 0
M  V30 46 C 12.9903 0.0 0.0 0
M  V30 47 O 12.1243 -0.5 0.0 0
M  V30 48 C 11.2583 0.0 0.0 0
M  V30 49 C 10.3923 -0.5 0.0 0
M  V30 50 C 9.5262 0.0 0.0 0
M  V30 51 C 8.6602 -0.5 0.0 0
M  V30 52 C 7.7942 0.0 0.0 0
M  V30 53 C 6.9282 -0.5 0.0 0
M  V30 54 C 6.0621 0.0 0.0 0
M  V30 55 C 5.1961 -0.5 0.0 0
M  V30 56 C 4.3301 0.0 0.0 0
M  V30 57 C 3.4641 -0.5 0.0 0
M  V30 58 C 2.598 0.0 0.0 0
M  V30 59 C 1.732 -0.5 0.0 0
M  V30 60 C 0.866 0.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekspDh@HDLBNEK@lficodZQ]WP@cIICdddddddddddddddddddddddddddejjjjjjjjjjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01404

>  <Molecule Name 2>
BTM01404

>  <InChI>
InChI=1S/C42H86O18S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-29-30-54-31-32-55-33-34-56-35-36-57-37-38-58-39-40-59-41-42-60-61(43,44)45/h2-42H2,1H3,(H,43,44,45)

>  <InChiKey>
WHODPZZSSYNDDK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H86O18S

>  <Major_Isotope_Mass>
910.553487

>  <ALogP>
-5.7348

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01404

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VJCZFXPOKPORQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C42H86O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-44-17-19-46-21-23-48-25-27-50-29-31-52-33-35-54-37-39-56-41-42-57-40-38-55-36-34-53-32-30-51-28-26-49-24-22-47-20-18-45-16-14-43/h43H,2-42H2,1H3

>  <Precursor_InChIKey>
VJCZFXPOKPORQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
830.5966

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 O 25.1147 0.0 0.0 0
M  V30 17 C 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 O 22.5166 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 O 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 O 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 O 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PG@@@DBNIMKODjamghTfyYm_UUUUUUUUUTQQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01405

>  <Molecule Name 2>
BTM01405

>  <InChI>
InChI=1S/C31H60O14/c1-2-3-4-5-6-7-8-9-10-11-37-12-13-38-14-15-39-16-17-40-18-19-41-20-21-42-22-23-43-24-25-44-31-28(34)26(32)27(33)29(45-31)30(35)36/h26-29,31-34H,2-25H2,1H3,(H,35,36)

>  <InChiKey>
NJPRGKCSBRYEST-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H60O14

>  <Major_Isotope_Mass>
656.398307

>  <ALogP>
-5.5504

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01405

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVHLUOSMFXGILT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O8/c1-2-3-4-5-6-7-8-9-10-12-27-14-16-29-18-20-31-22-24-33-25-23-32-21-19-30-17-15-28-13-11-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
WVHLUOSMFXGILT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
480.3662

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 0.0 0.0 0
M  V30 2 O 29.0788 -0.866 0.0 0
M  V30 3 O 28.0788 0.866 0.0 0
M  V30 4 O 27.7128 -0.5 0.0 0
M  V30 5 O 29.4448 0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 25.1147 0.0 0.0 0
M  V30 9 C 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 O 22.5166 -0.5 0.0 0
M  V30 12 C 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 19.9185 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPMH@HDLBNEK@lfi`@cIICdddddddddddddddejjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01406

>  <Molecule Name 2>
BTM01406

>  <InChI>
InChI=1S/C25H52O11S/c1-2-3-4-5-6-7-8-9-10-11-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21-34-22-23-35-24-25-36-37(26,27)28/h2-25H2,1H3,(H,26,27,28)

>  <InChiKey>
AXPJXCYOEYTOHX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H52O11S

>  <Major_Isotope_Mass>
560.323033

>  <ALogP>
-3.9545

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01406

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVHLUOSMFXGILT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C25H52O8/c1-2-3-4-5-6-7-8-9-10-12-27-14-16-29-18-20-31-22-24-33-25-23-32-21-19-30-17-15-28-13-11-26/h26H,2-25H2,1H3

>  <Precursor_InChIKey>
WVHLUOSMFXGILT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
480.3662

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 N 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 9.5262 1.0 0.0 0
M  V30 19 O 8.6602 -1.4999 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 10.3923 1.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 O 10.3923 2.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foaH@O@PSdmVRuInV[WvYuuUQJZjjjjijjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}_`CW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01407

>  <Molecule Name 2>
BTM01407

>  <InChI>
InChI=1S/C21H39NO9/c1-2-3-4-5-6-7-8-9-10-15(24)22(11-13-23)12-14-30-21-18(27)16(25)17(26)19(31-21)20(28)29/h16-19,21,23,25-27H,2-14H2,1H3,(H,28,29)

>  <InChiKey>
VLTHAVBICSADKA-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCC)=O)CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H39NO9

>  <Major_Isotope_Mass>
449.262482

>  <ALogP>
-5.3716

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01407

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDJBDLYSTNLOIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17)12-14-18/h17-18H,2-14H2,1H3

>  <Precursor_InChIKey>
ZDJBDLYSTNLOIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.2303

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 9.5262 1.0 0.0 0
M  V30 11 O 8.6602 -1.4999 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 10.3923 1.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 O 10.3923 2.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm`r@NPQ`bg@BLddNRbbrVRRRVjjZjjj`@@ !BmGos^x`BupJH_X`BbGvH@gx?_`BH_]]}b@KW@ha}b@JH_X`BbGvH@ha}b@H

>  <Molecule Name>
BTM01408

>  <Molecule Name 2>
BTM01408

>  <InChI>
InChI=1S/C15H31NO6S/c1-2-3-4-5-6-7-8-9-10-15(18)16(11-13-17)12-14-22-23(19,20)21/h17H,2-14H2,1H3,(H,19,20,21)

>  <InChiKey>
VSGFRTIRHZMAPQ-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCC)=O)CCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H31NO6S

>  <Major_Isotope_Mass>
353.187209

>  <ALogP>
-3.7757

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01408

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDJBDLYSTNLOIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17)12-14-18/h17-18H,2-14H2,1H3

>  <Precursor_InChIKey>
ZDJBDLYSTNLOIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.2303

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 21.6506 0.0 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYPC@@@DBNIMKODjamdfyYm_UUUUUUUUQEFjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01409

>  <Molecule Name 2>
BTM01409

>  <InChI>
InChI=1S/C29H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-29-26(32)24(30)25(31)27(41-29)28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)

>  <InChiKey>
CEAUYCBUMRBUHN-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H56O12

>  <Major_Isotope_Mass>
596.377177

>  <ALogP>
-5.8646

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01409

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJJPDQOHCDOSQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-25-16-18-27-20-22-29-23-21-28-19-17-26-15-13-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
FJJPDQOHCDOSQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
420.345

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.6721 0.0 0.0 0
M  V30 2 O 38.4221 -1.299 0.0 0
M  V30 3 O 36.9221 1.299 0.0 0
M  V30 4 O 36.373 -0.75 0.0 0
M  V30 5 O 38.9711 0.75 0.0 0
M  V30 6 C 35.074 0.0 0.0 0
M  V30 7 C 33.7749 -0.75 0.0 0
M  V30 8 O 32.4759 0.0 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 C 29.8778 0.0 0.0 0
M  V30 11 O 28.5788 -0.75 0.0 0
M  V30 12 C 27.2798 0.0 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 O 24.6817 0.0 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 O 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 O 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehPPIH@HDLBNEK@l`@cIICdddddddddddddejjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01410

>  <Molecule Name 2>
BTM01410

>  <InChI>
InChI=1S/C23H48O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-14-15-28-16-17-29-18-19-30-20-21-31-22-23-32-33(24,25)26/h2-23H2,1H3,(H,24,25,26)

>  <InChiKey>
ZPYMSTPUPJZMMW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H48O9S

>  <Major_Isotope_Mass>
500.301904

>  <ALogP>
-4.2687

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01410

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJJPDQOHCDOSQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-14-25-16-18-27-20-22-29-23-21-28-19-17-26-15-13-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
FJJPDQOHCDOSQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
420.345

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 O 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@H@@HIrVk^R[efu}UUTRfjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01411

>  <Molecule Name 2>
BTM01411

>  <InChI>
InChI=1S/C17H32O8/c1-2-3-4-5-6-7-8-9-23-10-11-24-17-14(20)12(18)13(19)15(25-17)16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)

>  <InChiKey>
UZZINZVCXZRASS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O8

>  <Major_Isotope_Mass>
364.209718

>  <ALogP>
-4.189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01411

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVVIWWSNOHDUFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCO

>  <Precursor_InChI>
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
IVVIWWSNOHDUFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1776

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaAR@HHpS`@cIICdddddejjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01412

>  <Molecule Name 2>
BTM01412

>  <InChI>
InChI=1S/C11H24O5S/c1-2-3-4-5-6-7-8-9-15-10-11-16-17(12,13)14/h2-11H2,1H3,(H,12,13,14)

>  <InChiKey>
IGRWMWYLEXIARI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O5S

>  <Major_Isotope_Mass>
268.134445

>  <ALogP>
-2.5931

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01412

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVVIWWSNOHDUFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCO

>  <Precursor_InChI>
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-10-13-11-9-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
IVVIWWSNOHDUFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1776

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.9711 2.9999 0.0 0
M  V30 2 C 38.1051 2.5 0.0 0
M  V30 3 O 37.239 3.0 0.0 0
M  V30 4 C 38.1051 1.4999 0.0 0
M  V30 5 O 37.239 1.0 0.0 0
M  V30 6 C 38.9711 0.9999 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 39.8371 1.4999 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 O 36.373 -0.5 0.0 0
M  V30 11 C 38.1051 -0.4999 0.0 0
M  V30 12 O 39.8371 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 38.1051 -1.5 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 O 33.7749 0.0 0.0 0
M  V30 17 C 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 O 31.1769 -0.5 0.0 0
M  V30 20 C 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 O 28.5788 0.0 0.0 0
M  V30 23 C 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 O 25.9807 -0.5 0.0 0
M  V30 26 C 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 O 23.3826 0.0 0.0 0
M  V30 29 C 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 O 20.7846 -0.5 0.0 0
M  V30 32 C 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 O 18.1865 0.0 0.0 0
M  V30 35 C 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 O 15.5884 -0.5 0.0 0
M  V30 38 C 14.7224 0.0 0.0 0
M  V30 39 C 13.8564 -0.5 0.0 0
M  V30 40 O 12.9903 0.0 0.0 0
M  V30 41 C 12.1243 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -0.5 0.0 0
M  V30 44 C 9.5262 0.0 0.0 0
M  V30 45 C 8.6602 -0.5 0.0 0
M  V30 46 C 7.7942 0.0 0.0 0
M  V30 47 C 6.9282 -0.5 0.0 0
M  V30 48 C 6.0621 0.0 0.0 0
M  V30 49 C 5.1961 -0.5 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 2.598 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 C 0.866 0.0 0.0 0
M  V30 55 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en~p@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01413

>  <Molecule Name 2>
BTM01413

>  <InChI>
InChI=1S/C39H76O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-45-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-51-28-29-52-30-31-53-32-33-54-39-36(42)34(40)35(41)37(55-39)38(43)44/h34-37,39-42H,2-33H2,1H3,(H,43,44)

>  <InChiKey>
BBGRNTPYZQPPEO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H76O16

>  <Major_Isotope_Mass>
800.513336

>  <ALogP>
-6.9642

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01413

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRTXDUXOFSZDHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-35-18-20-37-22-24-39-26-28-41-30-32-43-33-31-42-29-27-40-25-23-38-21-19-36-17-15-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
WRTXDUXOFSZDHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
624.4812

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.239 0.0 0.0 0
M  V30 2 O 37.739 -0.866 0.0 0
M  V30 3 O 36.739 0.866 0.0 0
M  V30 4 O 36.373 -0.5 0.0 0
M  V30 5 O 38.1051 0.4999 0.0 0
M  V30 6 C 35.507 0.0 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 33.7749 0.0 0.0 0
M  V30 9 C 32.9089 -0.5 0.0 0
M  V30 10 C 32.0429 0.0 0.0 0
M  V30 11 O 31.1769 -0.5 0.0 0
M  V30 12 C 30.3108 0.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 28.5788 0.0 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 C 26.8467 0.0 0.0 0
M  V30 17 O 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 C 24.2487 -0.5 0.0 0
M  V30 20 O 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 C 21.6506 0.0 0.0 0
M  V30 23 O 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 C 19.0525 -0.5 0.0 0
M  V30 26 O 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 C 16.4544 0.0 0.0 0
M  V30 29 O 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 O 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoWPKH@HDLBNEK@lfico`@cIICddddddddddddddddddddejjjjjjjjjjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01414

>  <Molecule Name 2>
BTM01414

>  <InChI>
InChI=1S/C33H68O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-24-25-42-26-27-43-28-29-44-30-31-45-32-33-46-47(34,35)36/h2-33H2,1H3,(H,34,35,36)

>  <InChiKey>
RFEGJJPYDRIZJF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H68O13S

>  <Major_Isotope_Mass>
704.438063

>  <ALogP>
-5.3683

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01414

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRTXDUXOFSZDHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C33H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-35-18-20-37-22-24-39-26-28-41-30-32-43-33-31-42-29-27-40-25-23-38-21-19-36-17-15-34/h34H,2-33H2,1H3

>  <Precursor_InChIKey>
WRTXDUXOFSZDHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
624.4812

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 41.5692 -0.5 0.0 0
M  V30 2 C 40.7031 0.0 0.0 0
M  V30 3 O 40.7031 0.9999 0.0 0
M  V30 4 C 39.8371 -0.4999 0.0 0
M  V30 5 O 38.9711 0.0 0.0 0
M  V30 6 C 39.8371 -1.5 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 40.7031 -2.0 0.0 0
M  V30 9 C 38.9711 -1.9999 0.0 0
M  V30 10 O 37.239 0.0 0.0 0
M  V30 11 C 38.1051 -1.4999 0.0 0
M  V30 12 O 38.9711 -2.9999 0.0 0
M  V30 13 C 36.373 -0.5 0.0 0
M  V30 14 O 37.239 -1.9999 0.0 0
M  V30 15 C 35.507 0.0 0.0 0
M  V30 16 O 34.641 -0.5 0.0 0
M  V30 17 C 33.7749 0.0 0.0 0
M  V30 18 C 32.9089 -0.5 0.0 0
M  V30 19 O 32.0429 0.0 0.0 0
M  V30 20 C 31.1769 -0.5 0.0 0
M  V30 21 C 30.3108 0.0 0.0 0
M  V30 22 O 29.4448 -0.5 0.0 0
M  V30 23 C 28.5788 0.0 0.0 0
M  V30 24 C 27.7128 -0.5 0.0 0
M  V30 25 O 26.8467 0.0 0.0 0
M  V30 26 C 25.9807 -0.5 0.0 0
M  V30 27 C 25.1147 0.0 0.0 0
M  V30 28 O 24.2487 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 O 21.6506 0.0 0.0 0
M  V30 32 C 20.7846 -0.5 0.0 0
M  V30 33 C 19.9185 0.0 0.0 0
M  V30 34 O 19.0525 -0.5 0.0 0
M  V30 35 C 18.1865 0.0 0.0 0
M  V30 36 C 17.3205 -0.5 0.0 0
M  V30 37 O 16.4544 0.0 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 C 14.7224 0.0 0.0 0
M  V30 40 O 13.8564 -0.5 0.0 0
M  V30 41 C 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 C 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 C 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaqp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01415

>  <Molecule Name 2>
BTM01415

>  <InChI>
InChI=1S/C40H78O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-17-18-47-19-20-48-21-22-49-23-24-50-25-26-51-27-28-52-29-30-53-31-32-54-33-34-55-40-37(43)35(41)36(42)38(56-40)39(44)45/h35-38,40-43H,2-34H2,1H3,(H,44,45)

>  <InChiKey>
ZWPWBQJMYDKVOR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O16

>  <Major_Isotope_Mass>
814.528986

>  <ALogP>
-7.2522

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01415

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CSZUWXUVMBXAOG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-19-21-38-23-25-40-27-29-42-31-33-44-34-32-43-30-28-41-26-24-39-22-20-37-18-16-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
CSZUWXUVMBXAOG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
638.4968

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.1051 -0.5 0.0 0
M  V30 2 O 37.6051 -1.366 0.0 0
M  V30 3 O 38.6051 0.366 0.0 0
M  V30 4 O 37.239 0.0 0.0 0
M  V30 5 O 38.9711 -0.9999 0.0 0
M  V30 6 C 36.373 -0.5 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 34.641 -0.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 C 32.9089 -0.5 0.0 0
M  V30 11 O 32.0429 0.0 0.0 0
M  V30 12 C 31.1769 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 29.4448 -0.5 0.0 0
M  V30 15 C 28.5788 0.0 0.0 0
M  V30 16 C 27.7128 -0.5 0.0 0
M  V30 17 O 26.8467 0.0 0.0 0
M  V30 18 C 25.9807 -0.5 0.0 0
M  V30 19 C 25.1147 0.0 0.0 0
M  V30 20 O 24.2487 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 O 21.6506 0.0 0.0 0
M  V30 24 C 20.7846 -0.5 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 O 19.0525 -0.5 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 C 17.3205 -0.5 0.0 0
M  V30 29 O 16.4544 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 C 14.7224 0.0 0.0 0
M  V30 32 O 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 C 12.1243 -0.5 0.0 0
M  V30 35 C 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PKH@HDLBNEK@lfico`@cIICdddddddddddddddddddddmUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01416

>  <Molecule Name 2>
BTM01416

>  <InChI>
InChI=1S/C34H70O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-17-18-39-19-20-40-21-22-41-23-24-42-25-26-43-27-28-44-29-30-45-31-32-46-33-34-47-48(35,36)37/h2-34H2,1H3,(H,35,36,37)

>  <InChiKey>
UGFVVFWQYKVRES-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H70O13S

>  <Major_Isotope_Mass>
718.453713

>  <ALogP>
-5.6563

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01416

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CSZUWXUVMBXAOG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-19-21-38-23-25-40-27-29-42-31-33-44-34-32-43-30-28-41-26-24-39-22-20-37-18-16-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
CSZUWXUVMBXAOG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
638.4968

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 O 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 O 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo`X@J`PSdmV|d^wiMrsZ~jjjjjISUUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01417

>  <Molecule Name 2>
BTM01417

>  <InChI>
InChI=1S/C18H35NO12/c20-3-6-28-9-7-26-4-1-19-2-5-27-8-10-29-11-12-30-18-15(23)13(21)14(22)16(31-18)17(24)25/h13-16,18-23H,1-12H2,(H,24,25)

>  <InChiKey>
WLZWFSKSHNQUPI-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCOCCOCCO)CCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H35NO12

>  <Major_Isotope_Mass>
457.215926

>  <ALogP>
-3.4629

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01417

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXAGXOHHOAQFIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNCCOCCOCCO)CCOCCO

>  <Precursor_InChI>
InChI=1S/C12H27NO6/c14-3-7-18-11-9-16-5-1-13-2-6-17-10-12-19-8-4-15/h13-15H,1-12H2

>  <Precursor_InChIKey>
JXAGXOHHOAQFIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.1838

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 O 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 O 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmaJ@KPQ`gEArt@QddarRRRRRRRRuUUUUUT@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01418

>  <Molecule Name 2>
BTM01418

>  <InChI>
InChI=1S/C12H27NO9S/c14-3-6-20-9-7-18-4-1-13-2-5-19-8-10-21-11-12-22-23(15,16)17/h13-14H,1-12H2,(H,15,16,17)

>  <InChiKey>
UIPRKXXLXCLPEI-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCOCCOCCO)CCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H27NO9S

>  <Major_Isotope_Mass>
361.140652

>  <ALogP>
-1.867

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01418

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXAGXOHHOAQFIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNCCOCCOCCO)CCOCCO

>  <Precursor_InChI>
InChI=1S/C12H27NO6/c14-3-7-18-11-9-16-5-1-13-2-6-17-10-12-19-8-4-15/h13-15H,1-12H2

>  <Precursor_InChIKey>
JXAGXOHHOAQFIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.1838

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 50.2294 -0.5 0.0 0
M  V30 2 C 49.3634 0.0 0.0 0
M  V30 3 O 49.3634 0.9999 0.0 0
M  V30 4 C 48.4974 -0.5 0.0 0
M  V30 5 O 47.6313 0.0 0.0 0
M  V30 6 C 48.4974 -1.5 0.0 0
M  V30 7 C 46.7653 -0.5 0.0 0
M  V30 8 O 49.3634 -2.0 0.0 0
M  V30 9 C 47.6313 -1.9999 0.0 0
M  V30 10 O 45.8993 0.0 0.0 0
M  V30 11 C 46.7653 -1.4999 0.0 0
M  V30 12 O 47.6313 -3.0 0.0 0
M  V30 13 C 45.0333 -0.5 0.0 0
M  V30 14 O 45.8993 -1.9999 0.0 0
M  V30 15 C 44.1672 0.0 0.0 0
M  V30 16 O 43.3012 -0.5 0.0 0
M  V30 17 C 42.4352 0.0 0.0 0
M  V30 18 C 41.5692 -0.5 0.0 0
M  V30 19 O 40.7031 0.0 0.0 0
M  V30 20 C 39.8371 -0.5 0.0 0
M  V30 21 C 38.9711 0.0 0.0 0
M  V30 22 O 38.1051 -0.5 0.0 0
M  V30 23 C 37.239 0.0 0.0 0
M  V30 24 C 36.373 -0.5 0.0 0
M  V30 25 O 35.507 0.0 0.0 0
M  V30 26 C 34.641 -0.5 0.0 0
M  V30 27 C 33.7749 0.0 0.0 0
M  V30 28 O 32.9089 -0.5 0.0 0
M  V30 29 C 32.0429 0.0 0.0 0
M  V30 30 C 31.1769 -0.5 0.0 0
M  V30 31 O 30.3108 0.0 0.0 0
M  V30 32 C 29.4448 -0.5 0.0 0
M  V30 33 C 28.5788 0.0 0.0 0
M  V30 34 O 27.7128 -0.5 0.0 0
M  V30 35 C 26.8467 0.0 0.0 0
M  V30 36 C 25.9807 -0.5 0.0 0
M  V30 37 O 25.1147 0.0 0.0 0
M  V30 38 C 24.2487 -0.5 0.0 0
M  V30 39 C 23.3826 0.0 0.0 0
M  V30 40 O 22.5166 -0.5 0.0 0
M  V30 41 C 21.6506 0.0 0.0 0
M  V30 42 C 20.7846 -0.5 0.0 0
M  V30 43 O 19.9185 0.0 0.0 0
M  V30 44 C 19.0525 -0.5 0.0 0
M  V30 45 C 18.1865 0.0 0.0 0
M  V30 46 O 17.3205 -0.5 0.0 0
M  V30 47 C 16.4544 0.0 0.0 0
M  V30 48 C 15.5884 -0.5 0.0 0
M  V30 49 O 14.7224 0.0 0.0 0
M  V30 50 C 13.8564 -0.5 0.0 0
M  V30 51 C 12.9903 0.0 0.0 0
M  V30 52 O 12.1243 -0.5 0.0 0
M  V30 53 C 11.2583 0.0 0.0 0
M  V30 54 C 10.3923 -0.5 0.0 0
M  V30 55 O 9.5262 0.0 0.0 0
M  V30 56 C 8.6602 -0.5 0.0 0
M  V30 57 C 7.7942 0.0 0.0 0
M  V30 58 C 6.9282 -0.5 0.0 0
M  V30 59 C 6.0621 0.0 0.0 0
M  V30 60 C 5.1961 -0.5 0.0 0
M  V30 61 C 4.3301 0.0 0.0 0
M  V30 62 C 3.4641 -0.5 0.0 0
M  V30 63 C 2.598 0.0 0.0 0
M  V30 64 C 1.732 -0.5 0.0 0
M  V30 65 C 0.866 0.0 0.0 0
M  V30 66 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 62 63
M  V30 63 1 63 64
M  V30 64 1 64 65
M  V30 65 1 65 66
M  V30 66 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gdJDAT@@@B@apdZKGaITF[GdHerUV`vYldwKMkzjjjjjjjjjjjjjjjjbECUUUUUUUUUUUUUUUUUUUUUP@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01419

>  <Molecule Name 2>
BTM01419

>  <InChI>
InChI=1S/C45H88O21/c1-2-3-4-5-6-7-8-9-10-11-51-12-13-52-14-15-53-16-17-54-18-19-55-20-21-56-22-23-57-24-25-58-26-27-59-28-29-60-30-31-61-32-33-62-34-35-63-36-37-64-38-39-65-45-42(48)40(46)41(47)43(66-45)44(49)50/h40-43,45-48H,2-39H2,1H3,(H,49,50)

>  <InChiKey>
QTEYBFNNRYZBMH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C45H88O21

>  <Major_Isotope_Mass>
964.58181

>  <ALogP>
-6.4667

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01419

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWYGLGNEBHQAGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O15/c1-2-3-4-5-6-7-8-9-10-12-41-14-16-43-18-20-45-22-24-47-26-28-49-30-32-51-34-36-53-38-39-54-37-35-52-33-31-50-29-27-48-25-23-46-21-19-44-17-15-42-13-11-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
DWYGLGNEBHQAGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
788.5497

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 46.7653 -0.5 0.0 0
M  V30 2 O 46.2653 -1.366 0.0 0
M  V30 3 O 47.2653 0.366 0.0 0
M  V30 4 O 45.8993 0.0 0.0 0
M  V30 5 O 47.6313 -1.0 0.0 0
M  V30 6 C 45.0333 -0.5 0.0 0
M  V30 7 C 44.1672 0.0 0.0 0
M  V30 8 O 43.3012 -0.5 0.0 0
M  V30 9 C 42.4352 0.0 0.0 0
M  V30 10 C 41.5692 -0.5 0.0 0
M  V30 11 O 40.7031 0.0 0.0 0
M  V30 12 C 39.8371 -0.5 0.0 0
M  V30 13 C 38.9711 0.0 0.0 0
M  V30 14 O 38.1051 -0.5 0.0 0
M  V30 15 C 37.239 0.0 0.0 0
M  V30 16 C 36.373 -0.5 0.0 0
M  V30 17 O 35.507 0.0 0.0 0
M  V30 18 C 34.641 -0.5 0.0 0
M  V30 19 C 33.7749 0.0 0.0 0
M  V30 20 O 32.9089 -0.5 0.0 0
M  V30 21 C 32.0429 0.0 0.0 0
M  V30 22 C 31.1769 -0.5 0.0 0
M  V30 23 O 30.3108 0.0 0.0 0
M  V30 24 C 29.4448 -0.5 0.0 0
M  V30 25 C 28.5788 0.0 0.0 0
M  V30 26 O 27.7128 -0.5 0.0 0
M  V30 27 C 26.8467 0.0 0.0 0
M  V30 28 C 25.9807 -0.5 0.0 0
M  V30 29 O 25.1147 0.0 0.0 0
M  V30 30 C 24.2487 -0.5 0.0 0
M  V30 31 C 23.3826 0.0 0.0 0
M  V30 32 O 22.5166 -0.5 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 C 20.7846 -0.5 0.0 0
M  V30 35 O 19.9185 0.0 0.0 0
M  V30 36 C 19.0525 -0.5 0.0 0
M  V30 37 C 18.1865 0.0 0.0 0
M  V30 38 O 17.3205 -0.5 0.0 0
M  V30 39 C 16.4544 0.0 0.0 0
M  V30 40 C 15.5884 -0.5 0.0 0
M  V30 41 O 14.7224 0.0 0.0 0
M  V30 42 C 13.8564 -0.5 0.0 0
M  V30 43 C 12.9903 0.0 0.0 0
M  V30 44 O 12.1243 -0.5 0.0 0
M  V30 45 C 11.2583 0.0 0.0 0
M  V30 46 C 10.3923 -0.5 0.0 0
M  V30 47 O 9.5262 0.0 0.0 0
M  V30 48 C 8.6602 -0.5 0.0 0
M  V30 49 C 7.7942 0.0 0.0 0
M  V30 50 C 6.9282 -0.5 0.0 0
M  V30 51 C 6.0621 0.0 0.0 0
M  V30 52 C 5.1961 -0.5 0.0 0
M  V30 53 C 4.3301 0.0 0.0 0
M  V30 54 C 3.4641 -0.5 0.0 0
M  V30 55 C 2.598 0.0 0.0 0
M  V30 56 C 1.732 -0.5 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeypDh@HDLBNEK@lficodZQ]WP@cIICddddddddddddddddddddddddddmUUUUUUUUUUUUUUUUUT@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01420

>  <Molecule Name 2>
BTM01420

>  <InChI>
InChI=1S/C39H80O18S/c1-2-3-4-5-6-7-8-9-10-11-43-12-13-44-14-15-45-16-17-46-18-19-47-20-21-48-22-23-49-24-25-50-26-27-51-28-29-52-30-31-53-32-33-54-34-35-55-36-37-56-38-39-57-58(40,41)42/h2-39H2,1H3,(H,40,41,42)

>  <InChiKey>
XFFLDTLAFSVZRN-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H80O18S

>  <Major_Isotope_Mass>
868.506537

>  <ALogP>
-4.8708

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01420

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWYGLGNEBHQAGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C39H80O15/c1-2-3-4-5-6-7-8-9-10-12-41-14-16-43-18-20-45-22-24-47-26-28-49-30-32-51-34-36-53-38-39-54-37-35-52-33-31-50-29-27-48-25-23-46-21-19-44-17-15-42-13-11-40/h40H,2-39H2,1H3

>  <Precursor_InChIKey>
DWYGLGNEBHQAGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
788.5497

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 N 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@HPDBNIMKODjamgb^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01421

>  <Molecule Name 2>
BTM01421

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-12-39-10-7-36-4-1-29-2-5-37-8-11-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
XLHNCXIWDLMKJV-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01421

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-30-13-9-26-5-1-23-2-6-27-10-14-31-17-19-33-21-22-34-20-18-32-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 N 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@A`DBNIMKODjmghR^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01422

>  <Molecule Name 2>
BTM01422

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-12-41-14-16-43-18-17-42-15-13-39-10-7-36-4-1-29-2-5-37-8-11-40-19-20-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
FWQOAASFNPMKEK-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)NCCOCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01422

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-30-13-9-26-5-1-23-2-6-27-10-14-31-17-19-33-21-22-34-20-18-32-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 N 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@IhDLBNEK@lfcodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01423

>  <Molecule Name 2>
BTM01423

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-12-31-10-7-28-4-1-23-2-5-29-8-11-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
AEEYZRHUNWDIHQ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01423

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-30-13-9-26-5-1-23-2-6-27-10-14-31-17-19-33-21-22-34-20-18-32-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 N 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@@hDLBNEKLficodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01424

>  <Molecule Name 2>
BTM01424

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-12-33-14-16-35-18-17-34-15-13-31-10-7-28-4-1-23-2-5-29-8-11-32-19-20-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
WIHIPLARKHJDCB-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOS(O)(=O)=O)NCCOCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01424

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCO)NCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-30-13-9-26-5-1-23-2-6-27-10-14-31-17-19-33-21-22-34-20-18-32-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
XDESWNHTOYMKOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.9711 2.9999 0.0 0
M  V30 2 C 38.1051 2.5 0.0 0
M  V30 3 O 37.239 3.0 0.0 0
M  V30 4 C 38.1051 1.4999 0.0 0
M  V30 5 O 37.239 1.0 0.0 0
M  V30 6 C 38.9711 0.9999 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 39.8371 1.4999 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 O 36.373 -0.5 0.0 0
M  V30 11 C 38.1051 -0.4999 0.0 0
M  V30 12 O 39.8371 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 38.1051 -1.5 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 O 33.7749 0.0 0.0 0
M  V30 17 C 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 O 31.1769 -0.5 0.0 0
M  V30 20 C 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 O 28.5788 0.0 0.0 0
M  V30 23 C 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 O 25.9807 -0.5 0.0 0
M  V30 26 C 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 O 23.3826 0.0 0.0 0
M  V30 29 C 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 O 20.7846 -0.5 0.0 0
M  V30 32 C 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 O 18.1865 0.0 0.0 0
M  V30 35 C 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 O 15.5884 -0.5 0.0 0
M  V30 38 C 14.7224 0.0 0.0 0
M  V30 39 C 13.8564 -0.5 0.0 0
M  V30 40 C 12.9903 0.0 0.0 0
M  V30 41 C 12.1243 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -0.5 0.0 0
M  V30 44 C 9.5262 0.0 0.0 0
M  V30 45 C 8.6602 -0.5 0.0 0
M  V30 46 C 7.7942 0.0 0.0 0
M  V30 47 C 6.9282 -0.5 0.0 0
M  V30 48 C 6.0621 0.0 0.0 0
M  V30 49 C 5.1961 -0.5 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 2.598 0.0 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 C 0.866 0.0 0.0 0
M  V30 55 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en~pO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01425

>  <Molecule Name 2>
BTM01425

>  <InChI>
InChI=1S/C40H78O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-46-19-20-47-21-22-48-23-24-49-25-26-50-27-28-51-29-30-52-31-32-53-33-34-54-40-37(43)35(41)36(42)38(55-40)39(44)45/h35-38,40-43H,2-34H2,1H3,(H,44,45)

>  <InChiKey>
XUTXJBIMLUGZJN-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O15

>  <Major_Isotope_Mass>
798.534072

>  <ALogP>
-7.6973

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01425

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPXCYCTVMORDCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-29-31-42-33-34-43-32-30-41-28-26-39-24-22-37-20-18-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
WPXCYCTVMORDCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
622.5019

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.239 0.0 0.0 0
M  V30 2 O 37.739 -0.866 0.0 0
M  V30 3 O 36.739 0.866 0.0 0
M  V30 4 O 36.373 -0.5 0.0 0
M  V30 5 O 38.1051 0.4999 0.0 0
M  V30 6 C 35.507 0.0 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 33.7749 0.0 0.0 0
M  V30 9 C 32.9089 -0.5 0.0 0
M  V30 10 C 32.0429 0.0 0.0 0
M  V30 11 O 31.1769 -0.5 0.0 0
M  V30 12 C 30.3108 0.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 28.5788 0.0 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 C 26.8467 0.0 0.0 0
M  V30 17 O 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 C 24.2487 -0.5 0.0 0
M  V30 20 O 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 C 21.6506 0.0 0.0 0
M  V30 23 O 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 C 19.0525 -0.5 0.0 0
M  V30 26 O 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 C 16.4544 0.0 0.0 0
M  V30 29 O 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 C 12.9903 0.0 0.0 0
M  V30 33 C 12.1243 -0.5 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 7.7942 0.0 0.0 0
M  V30 39 C 6.9282 -0.5 0.0 0
M  V30 40 C 6.0621 0.0 0.0 0
M  V30 41 C 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 1.732 -0.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoWPCH@HDLBNEK@lfic`@cIICddddddddddddddddddddejjjjjjjjjjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01426

>  <Molecule Name 2>
BTM01426

>  <InChI>
InChI=1S/C34H70O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-39-21-22-40-23-24-41-25-26-42-27-28-43-29-30-44-31-32-45-33-34-46-47(35,36)37/h2-34H2,1H3,(H,35,36,37)

>  <InChiKey>
YCWKNRLRTJLECL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H70O12S

>  <Major_Isotope_Mass>
702.458799

>  <ALogP>
-6.1014

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01426

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPXCYCTVMORDCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H70O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36-21-23-38-25-27-40-29-31-42-33-34-43-32-30-41-28-26-39-24-22-37-20-18-35/h35H,2-34H2,1H3

>  <Precursor_InChIKey>
WPXCYCTVMORDCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
622.5019

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 7.0 0.0 0
M  V30 2 C 14.7224 6.0 0.0 0
M  V30 3 O 13.8564 5.5 0.0 0
M  V30 4 C 15.5884 5.4999 0.0 0
M  V30 5 O 15.5884 4.4999 0.0 0
M  V30 6 C 16.4544 5.9999 0.0 0
M  V30 7 C 16.4544 3.9999 0.0 0
M  V30 8 O 16.4544 7.0 0.0 0
M  V30 9 C 17.3205 5.4999 0.0 0
M  V30 10 O 16.4544 2.9999 0.0 0
M  V30 11 C 17.3205 4.4999 0.0 0
M  V30 12 O 18.1865 5.9999 0.0 0
M  V30 13 C 15.5884 2.4999 0.0 0
M  V30 14 O 18.1865 3.9999 0.0 0
M  V30 15 C 15.5884 1.4999 0.0 0 CFG=1
M  V30 16 O 14.7224 1.0 0.0 0
M  V30 17 C 16.4544 0.9999 0.0 0 CFG=1
M  V30 18 C 14.7224 0.0 0.0 0 CFG=1
M  V30 19 O 17.3205 1.4999 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0 CFG=1
M  V30 21 O 13.8564 -0.5 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0 CFG=1
M  V30 23 O 17.3205 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 15.5884 -1.5 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMKODbfadfyYm_efu}UUUUDTrjZjjjjjjjjjjjjjarARJYRj@@ !BbGq~@@`}_k~H_OC}?`CpOWx?bGrH_@b}BCu~Opb}usv~_s]|?k|HO]\}MsvH_Gx?BCvH_@`}bGpHOXa|BCvH_@`}bGpHOXa|BCvH_@`}

>  <Molecule Name>
BTM01427

>  <Molecule Name 2>
BTM01427

>  <InChI>
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-27-23(33)20(30)19(29)18(39-27)17-38-28-24(34)21(31)22(32)25(40-28)26(35)36/h18-25,27-34H,2-17H2,1H3,(H,35,36)/t18-,19-,20+,21?,22?,23-,24?,25?,27-,28?/m1/s1

>  <InChiKey>
PJRXTDPSBAZBGY-NLKMAIRMSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O12

>  <Major_Isotope_Mass>
580.345877

>  <ALogP>
-7.821

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01427

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1

>  <Precursor_InChIKey>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 5.4999 0.0 0
M  V30 2 C 15.5884 4.4999 0.0 0
M  V30 3 O 16.4544 3.9999 0.0 0
M  V30 4 C 14.7224 3.9999 0.0 0
M  V30 5 O 14.7224 3.0 0.0 0
M  V30 6 C 13.8564 4.5 0.0 0
M  V30 7 C 13.8564 2.4999 0.0 0
M  V30 8 O 13.8564 5.5 0.0 0
M  V30 9 C 12.9903 4.0 0.0 0
M  V30 10 O 13.8564 1.5 0.0 0
M  V30 11 C 12.9903 3.0 0.0 0
M  V30 12 O 12.1243 4.5 0.0 0
M  V30 13 C 14.7224 1.0 0.0 0 CFG=1
M  V30 14 O 12.1243 2.5 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0 CFG=1
M  V30 16 C 15.5884 1.4999 0.0 0 CFG=1
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 O 13.8564 -0.5 0.0 0
M  V30 19 O 15.5884 2.4999 0.0 0
M  V30 20 C 16.4544 0.9999 0.0 0 CFG=1
M  V30 21 C 16.4544 0.0 0.0 0 CFG=1
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 17.3205 1.4999 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 O 18.1865 0.0 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@hdfidfyYm^yeuwUUUUDTrJZjjjjjjjjjjjjj`rNSrYPj@@ !B_`@w_@a|BKu~@OA|M?pHoHb}_`A~@Gx?BOrHoW^}?g|H@c]|_k|wOXa}M{u~Op`BMsvH_P`BbGtH@ha}B@JH_P`BbGtH@ha}B@JH_P`B

>  <Molecule Name>
BTM01428

>  <Molecule Name 2>
BTM01428

>  <InChI>
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-28-25(21(32)19(30)18(17-29)38-28)40-27-23(34)20(31)22(33)24(39-27)26(35)36/h18-25,27-34H,2-17H2,1H3,(H,35,36)/t18-,19-,20?,21+,22?,23?,24?,25-,27?,28-/m1/s1

>  <InChiKey>
CHUJRYMPXPXBSR-OJDGLOLISA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O12

>  <Major_Isotope_Mass>
580.345877

>  <ALogP>
-7.821

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01428

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1

>  <Precursor_InChIKey>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.4999 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 28.5788 2.2499 0.0 0
M  V30 4 C 27.2798 4.4999 0.0 0
M  V30 5 O 25.9807 3.7499 0.0 0
M  V30 6 C 27.2798 5.9999 0.0 0
M  V30 7 C 24.6817 4.4999 0.0 0
M  V30 8 O 28.5788 6.7499 0.0 0
M  V30 9 C 25.9807 6.7499 0.0 0
M  V30 10 O 23.3826 3.7499 0.0 0
M  V30 11 C 24.6817 5.9999 0.0 0
M  V30 12 O 25.9807 8.2499 0.0 0
M  V30 13 C 23.3826 2.2499 0.0 0 CFG=2
M  V30 14 O 23.3826 6.7499 0.0 0
M  V30 15 C 22.0836 1.5 0.0 0 CFG=1
M  V30 16 C 24.6817 1.4999 0.0 0 CFG=2
M  V30 17 O 20.7846 2.25 0.0 0
M  V30 18 C 22.0836 0.0 0.0 0 CFG=1
M  V30 19 O 25.9807 2.2499 0.0 0
M  V30 20 C 24.6817 0.0 0.0 0 CFG=2
M  V30 21 O 23.3826 -0.75 0.0 0
M  V30 22 O 20.7846 -0.75 0.0 0
M  V30 23 C 25.9807 -0.75 0.0 0
M  V30 24 C 19.4855 0.0 0.0 0
M  V30 25 O 27.2798 0.0 0.0 0
M  V30 26 C 18.1865 -0.75 0.0 0
M  V30 27 C 16.8874 0.0 0.0 0
M  V30 28 C 15.5884 -0.75 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 11.6913 0.0 0.0 0
M  V30 32 C 10.3923 -0.75 0.0 0
M  V30 33 C 9.0932 0.0 0.0 0
M  V30 34 C 7.7942 -0.75 0.0 0
M  V30 35 C 6.4951 0.0 0.0 0
M  V30 36 C 5.1961 -0.75 0.0 0
M  V30 37 C 3.8971 0.0 0.0 0
M  V30 38 C 2.598 -0.75 0.0 0
M  V30 39 C 1.299 0.0 0.0 0
M  V30 40 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@dbjadfyYm^yn}]UUUUDTrJZjjjjjjjjjjjjj`qNSqQSI@@ !BRKuH?Gy_U{wHO_x?R@J~wu\}rCuHOY_|_e|woWz@?e~W?D`Be?p~@E\}odBW?D`BUsvW?E\}e?qWOY_|UsvW?E\}e?qWOY_|UsvW?E\}

>  <Molecule Name>
BTM01429

>  <Molecule Name 2>
BTM01429

>  <InChI>
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-27-23(34)24(19(30)18(17-29)38-27)39-28-22(33)20(31)21(32)25(40-28)26(35)36/h18-25,27-34H,2-17H2,1H3,(H,35,36)/t18-,19-,20?,21?,22?,23-,24+,25?,27-,28?/m1/s1

>  <InChiKey>
BQQDWRNQCLVPHW-CVFGCRAZSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O12

>  <Major_Isotope_Mass>
580.345877

>  <ALogP>
-7.821

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01429

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1

>  <Precursor_InChIKey>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 5.4999 0.0 0
M  V30 2 C 15.5884 4.4999 0.0 0
M  V30 3 O 14.7224 3.9999 0.0 0
M  V30 4 C 16.4544 3.9999 0.0 0
M  V30 5 O 16.4544 2.9999 0.0 0
M  V30 6 C 17.3205 4.4999 0.0 0
M  V30 7 C 17.3205 2.4999 0.0 0
M  V30 8 O 17.3205 5.4999 0.0 0
M  V30 9 C 18.1865 3.9999 0.0 0
M  V30 10 O 17.3205 1.4999 0.0 0
M  V30 11 C 18.1865 2.9999 0.0 0
M  V30 12 O 19.0525 4.4999 0.0 0
M  V30 13 C 16.4544 0.9999 0.0 0 CFG=1
M  V30 14 O 19.0525 2.4999 0.0 0
M  V30 15 C 15.5884 1.4999 0.0 0 CFG=2
M  V30 16 C 16.4544 0.0 0.0 0 CFG=2
M  V30 17 O 15.5884 2.4999 0.0 0
M  V30 18 C 14.7224 0.9999 0.0 0 CFG=1
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 O 13.8564 1.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0 CFG=1
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 O 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@dbfndfyYm^ynUUUUUDTRjZjjjjjjjjjjjjj`rNKqQRj@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|b@KW_[z@_c|w_M_|bOsWo[z@bGuW_C\}UwpwOU]|MsuW_C\}UwpwOU]|MsuW_C\}UwpwOU]|

>  <Molecule Name>
BTM01430

>  <Molecule Name 2>
BTM01430

>  <InChI>
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-37-27-23(34)21(32)24(18(17-29)38-27)39-28-22(33)19(30)20(31)25(40-28)26(35)36/h18-25,27-34H,2-17H2,1H3,(H,35,36)/t18-,19?,20?,21-,22?,23-,24-,25?,27-,28?/m1/s1

>  <InChiKey>
LUDSMFIQYMAVBJ-IWMPZHIISA-N

>  <SMILES>
O1[C@@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O12

>  <Major_Isotope_Mass>
580.345877

>  <ALogP>
-7.821

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01430

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1

>  <Precursor_InChIKey>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 3.9999 0.0 0
M  V30 2 O 17.4544 3.9999 0.0 0
M  V30 3 O 15.4544 4.0 0.0 0
M  V30 4 O 16.4544 2.9999 0.0 0
M  V30 5 O 16.4544 4.9999 0.0 0
M  V30 6 C 15.5884 2.4999 0.0 0
M  V30 7 C 15.5884 1.4999 0.0 0 CFG=1
M  V30 8 O 14.7224 1.0 0.0 0
M  V30 9 C 16.4544 0.9999 0.0 0 CFG=1
M  V30 10 C 14.7224 0.0 0.0 0 CFG=1
M  V30 11 O 17.3205 1.4999 0.0 0
M  V30 12 C 16.4544 0.0 0.0 0 CFG=1
M  V30 13 O 13.8564 -0.5 0.0 0
M  V30 14 C 15.5884 -0.5 0.0 0 CFG=1
M  V30 15 O 17.3205 -0.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 O 15.5884 -1.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPIH@HDLBNECG@`@cIICeDhidmddddddeiXmUUUUUUUUUUCDDddted@@ !BMOlK~s]|BGpwoWx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01431

>  <Molecule Name 2>
BTM01431

>  <InChI>
InChI=1S/C22H44O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-22-21(25)20(24)19(23)18(31-22)17-30-32(26,27)28/h18-25H,2-17H2,1H3,(H,26,27,28)/t18-,19-,20+,21-,22-/m1/s1

>  <InChiKey>
WATYYNWXRWYAMO-QMCAAQAGSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H44O9S

>  <Major_Isotope_Mass>
484.270604

>  <ALogP>
-6.2251

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01431

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18-,19-,20+,21-,22-/m1/s1

>  <Precursor_InChIKey>
PAEMERHSTIDLSE-QMCAAQAGSA-N

>  <Precursor_Major_Isotope_Mass>
404.3137

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 O 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 O 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPC@@@DBNIMKODjamdfyYm_UUUUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01432

>  <Molecule Name 2>
BTM01432

>  <InChI>
InChI=1S/C25H48O12/c1-2-3-4-5-6-7-8-9-31-10-11-32-12-13-33-14-15-34-16-17-35-18-19-36-25-22(28)20(26)21(27)23(37-25)24(29)30/h20-23,25-28H,2-19H2,1H3,(H,29,30)

>  <InChiKey>
DAMQUOICCJGEBH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H48O12

>  <Major_Isotope_Mass>
540.314577

>  <ALogP>
-4.7126

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01432

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMRGTADRXKJFSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O6/c1-2-3-4-5-6-7-8-10-21-12-14-23-16-18-25-19-17-24-15-13-22-11-9-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
IMRGTADRXKJFSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
364.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 O 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgAJ@HHpSbkAr@HrRPyIIIIIIIIIIIZjjjjjjjj@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01433

>  <Molecule Name 2>
BTM01433

>  <InChI>
InChI=1S/C19H40O9S/c1-2-3-4-5-6-7-8-9-23-10-11-24-12-13-25-14-15-26-16-17-27-18-19-28-29(20,21)22/h2-19H2,1H3,(H,20,21,22)

>  <InChiKey>
DZQFJEFACFOCMI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H40O9S

>  <Major_Isotope_Mass>
444.239304

>  <ALogP>
-3.1167

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01433

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMRGTADRXKJFSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C19H40O6/c1-2-3-4-5-6-7-8-10-21-12-14-23-16-18-25-19-17-24-15-13-22-11-9-20/h20H,2-19H2,1H3

>  <Precursor_InChIKey>
IMRGTADRXKJFSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
364.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 O 5.1961 4.5 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 O 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 O 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 O 5.1961 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 6.0621 -2.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 6.0621 -3.0 0.0 0
M  V30 22 C 6.9282 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 5.1961 -3.4999 0.0 0
M  V30 25 C 6.9282 -3.5 0.0 0
M  V30 26 C 7.7942 -2.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O 4.3301 -3.0 0.0 0
M  V30 29 C 5.1961 -4.5 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 6.0621 -5.0 0.0 0
M  V30 32 C 6.0621 -6.0 0.0 0
M  V30 33 C 6.9282 -6.5 0.0 0
M  V30 34 C 5.1961 -6.5 0.0 0
M  V30 35 C 6.9282 -7.5 0.0 0
M  V30 36 C 5.1961 -7.5 0.0 0
M  V30 37 C 6.0621 -8.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 9 11
M  V30 38 1 26 30
M  V30 39 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^XI@@H`DBNIMK@mlbfbTTrVfRRbTRTUrbRDTfnqIZjjjjj`hIb`@`@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~`M\}U?qW?Gz@usuW?H`BU?sWOWx@_`CWOW{_U?rH@m\}U?r~@M\}U?qW?M\}

>  <Molecule Name>
BTM01434

>  <Molecule Name 2>
BTM01434

>  <InChI>
InChI=1S/C27H35NO9/c1-2-14-28-15-18(36-27-24(32)22(30)23(31)25(37-27)26(33)34)16-35-21-11-7-6-10-19(21)20(29)13-12-17-8-4-3-5-9-17/h3-11,18,22-25,27-28,30-32H,2,12-16H2,1H3,(H,33,34)

>  <InChiKey>
DPSCUTCAFODJSS-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)CCC=2C=CC=CC2)=C(OCC(OC3OC(C(O)=O)C(C(C3O)O)O)CNCCC)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H35NO9

>  <Major_Isotope_Mass>
517.231182

>  <ALogP>
0.5624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01434

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWHAUXFOSRPERK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)CCC=2C=CC=CC2)=C(OCC(O)CNCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

>  <Precursor_InChIKey>
JWHAUXFOSRPERK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
341.199

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 0.866 0.0 0
M  V30 3 O 2.098 -0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 1.732 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 1.4999 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 5.1961 2.4999 0.0 0
M  V30 13 C 6.9282 -1.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 6.0621 -1.9999 0.0 0
M  V30 17 C 7.7942 -2.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 O 5.1961 -1.4999 0.0 0
M  V30 21 C 6.0621 -3.0 0.0 0
M  V30 22 C 8.6602 -1.4999 0.0 0
M  V30 23 C 5.1961 -3.4999 0.0 0
M  V30 24 C 5.1961 -4.4999 0.0 0
M  V30 25 C 4.3301 -4.9999 0.0 0
M  V30 26 C 6.0621 -5.0 0.0 0
M  V30 27 C 4.3301 -5.9999 0.0 0
M  V30 28 C 6.0621 -5.9999 0.0 0
M  V30 29 C 5.1961 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 18 22
M  V30 30 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko`r@IPQ``l`BLddNbRRbTRTUrbRcWYujjjB`fJ@@HTh@@ !BPA[JK}]}_`A~O}^}bKwW@h`B_`BHo]_|bOrH?M^}_`A~@Hb}upI~Oxc|u{u~O}^}bKu~Owx?bKt

>  <Molecule Name>
BTM01435

>  <Molecule Name 2>
BTM01435

>  <InChI>
InChI=1S/C21H27NO6S/c1-2-14-22-15-18(28-29(24,25)26)16-27-21-11-7-6-10-19(21)20(23)13-12-17-8-4-3-5-9-17/h3-11,18,22H,2,12-16H2,1H3,(H,24,25,26)

>  <InChiKey>
IAMCTHHROPLSOC-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)CCC=2C=CC=CC2)=C(OCC(OS(O)(=O)=O)CNCCC)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H27NO6S

>  <Major_Isotope_Mass>
421.155909

>  <ALogP>
2.1583

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01435

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWHAUXFOSRPERK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)CCC=2C=CC=CC2)=C(OCC(O)CNCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

>  <Precursor_InChIKey>
JWHAUXFOSRPERK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
341.199

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 21.6506 0.0 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 O 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYPK@@@DBNIMKODjamgdfyYm_UUUUUUUUQEFjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01436

>  <Molecule Name 2>
BTM01436

>  <InChI>
InChI=1S/C28H54O13/c1-2-3-4-5-6-7-8-9-10-34-11-12-35-13-14-36-15-16-37-17-18-38-19-20-39-21-22-40-28-25(31)23(29)24(30)26(41-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
VERVLSSHDMHIKG-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O13

>  <Major_Isotope_Mass>
598.356442

>  <ALogP>
-5.1315

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01436

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLGQRQQFWLTGES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
GLGQRQQFWLTGES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.3243

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.6721 0.0 0.0 0
M  V30 2 O 38.4221 -1.299 0.0 0
M  V30 3 O 36.9221 1.299 0.0 0
M  V30 4 O 36.373 -0.75 0.0 0
M  V30 5 O 38.9711 0.75 0.0 0
M  V30 6 C 35.074 0.0 0.0 0
M  V30 7 C 33.7749 -0.75 0.0 0
M  V30 8 O 32.4759 0.0 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 C 29.8778 0.0 0.0 0
M  V30 11 O 28.5788 -0.75 0.0 0
M  V30 12 C 27.2798 0.0 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 O 24.6817 0.0 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 O 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 O 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 O 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehPPEH@HDLBNEK@lf`@cIICdddddddddddddejjjjjjjjjj@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01437

>  <Molecule Name 2>
BTM01437

>  <InChI>
InChI=1S/C22H46O10S/c1-2-3-4-5-6-7-8-9-10-26-11-12-27-13-14-28-15-16-29-17-18-30-19-20-31-21-22-32-33(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
PFQKYCFMMZYIPS-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O10S

>  <Major_Isotope_Mass>
502.281169

>  <ALogP>
-3.5356

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01437

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLGQRQQFWLTGES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H46O7/c1-2-3-4-5-6-7-8-9-11-24-13-15-26-17-19-28-21-22-29-20-18-27-16-14-25-12-10-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
GLGQRQQFWLTGES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.3243

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.239 2.9999 0.0 0
M  V30 2 C 36.373 2.5 0.0 0
M  V30 3 O 35.507 3.0 0.0 0
M  V30 4 C 36.373 1.4999 0.0 0
M  V30 5 O 35.507 1.0 0.0 0
M  V30 6 C 37.239 0.9999 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 38.1051 1.4999 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 O 34.641 -0.5 0.0 0
M  V30 11 C 36.373 -0.4999 0.0 0
M  V30 12 O 38.1051 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 36.373 -1.5 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 O 32.0429 0.0 0.0 0
M  V30 17 C 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 O 29.4448 -0.5 0.0 0
M  V30 20 C 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 O 26.8467 0.0 0.0 0
M  V30 23 C 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 O 24.2487 -0.5 0.0 0
M  V30 26 C 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 O 21.6506 0.0 0.0 0
M  V30 29 C 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 O 19.0525 -0.5 0.0 0
M  V30 32 C 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 O 16.4544 0.0 0.0 0
M  V30 35 C 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 O 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 C 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01438

>  <Molecule Name 2>
BTM01438

>  <InChI>
InChI=1S/C38H74O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-25-26-49-27-28-50-29-30-51-31-32-52-38-35(41)33(39)34(40)36(53-38)37(42)43/h33-36,38-41H,2-32H2,1H3,(H,42,43)

>  <InChiKey>
PVBBKPJWZIEYTO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O15

>  <Major_Isotope_Mass>
770.502772

>  <ALogP>
-7.1213

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01438

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YAMTWWUZRPSEMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-34-19-21-36-23-25-38-27-29-40-31-32-41-30-28-39-26-24-37-22-20-35-18-16-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
YAMTWWUZRPSEMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
594.4706

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.507 0.0 0.0 0
M  V30 2 O 36.007 -0.866 0.0 0
M  V30 3 O 35.007 0.866 0.0 0
M  V30 4 O 34.641 -0.5 0.0 0
M  V30 5 O 36.373 0.4999 0.0 0
M  V30 6 C 33.7749 0.0 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 32.0429 0.0 0.0 0
M  V30 9 C 31.1769 -0.5 0.0 0
M  V30 10 C 30.3108 0.0 0.0 0
M  V30 11 O 29.4448 -0.5 0.0 0
M  V30 12 C 28.5788 0.0 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 26.8467 0.0 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 C 25.1147 0.0 0.0 0
M  V30 17 O 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 O 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekSPCH@HDLBNEK@lfic`@cIICdddddddddddddddddddejjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01439

>  <Molecule Name 2>
BTM01439

>  <InChI>
InChI=1S/C32H66O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-17-18-37-19-20-38-21-22-39-23-24-40-25-26-41-27-28-42-29-30-43-31-32-44-45(33,34)35/h2-32H2,1H3,(H,33,34,35)

>  <InChiKey>
HHOBFGYOPGVTRV-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O12S

>  <Major_Isotope_Mass>
674.427499

>  <ALogP>
-5.5254

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01439

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YAMTWWUZRPSEMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H66O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-34-19-21-36-23-25-38-27-29-40-31-32-41-30-28-39-26-24-37-22-20-35-18-16-33/h33H,2-32H2,1H3

>  <Precursor_InChIKey>
YAMTWWUZRPSEMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
594.4706

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 46.7653 -0.5 0.0 0
M  V30 2 C 45.8993 0.0 0.0 0
M  V30 3 O 45.8993 0.9999 0.0 0
M  V30 4 C 45.0333 -0.4999 0.0 0
M  V30 5 O 44.1672 0.0 0.0 0
M  V30 6 C 45.0333 -1.5 0.0 0
M  V30 7 C 43.3012 -0.5 0.0 0
M  V30 8 O 45.8993 -2.0 0.0 0
M  V30 9 C 44.1672 -1.9999 0.0 0
M  V30 10 O 42.4352 0.0 0.0 0
M  V30 11 C 43.3012 -1.4999 0.0 0
M  V30 12 O 44.1672 -2.9999 0.0 0
M  V30 13 C 41.5692 -0.5 0.0 0
M  V30 14 O 42.4352 -1.9999 0.0 0
M  V30 15 C 40.7031 0.0 0.0 0
M  V30 16 O 39.8371 -0.5 0.0 0
M  V30 17 C 38.9711 0.0 0.0 0
M  V30 18 C 38.1051 -0.5 0.0 0
M  V30 19 O 37.239 0.0 0.0 0
M  V30 20 C 36.373 -0.5 0.0 0
M  V30 21 C 35.507 0.0 0.0 0
M  V30 22 O 34.641 -0.5 0.0 0
M  V30 23 C 33.7749 0.0 0.0 0
M  V30 24 C 32.9089 -0.5 0.0 0
M  V30 25 O 32.0429 0.0 0.0 0
M  V30 26 C 31.1769 -0.5 0.0 0
M  V30 27 C 30.3108 0.0 0.0 0
M  V30 28 O 29.4448 -0.5 0.0 0
M  V30 29 C 28.5788 0.0 0.0 0
M  V30 30 C 27.7128 -0.5 0.0 0
M  V30 31 O 26.8467 0.0 0.0 0
M  V30 32 C 25.9807 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 O 24.2487 -0.5 0.0 0
M  V30 35 C 23.3826 0.0 0.0 0
M  V30 36 C 22.5166 -0.5 0.0 0
M  V30 37 O 21.6506 0.0 0.0 0
M  V30 38 C 20.7846 -0.5 0.0 0
M  V30 39 C 19.9185 0.0 0.0 0
M  V30 40 O 19.0525 -0.5 0.0 0
M  V30 41 C 18.1865 0.0 0.0 0
M  V30 42 C 17.3205 -0.5 0.0 0
M  V30 43 O 16.4544 0.0 0.0 0
M  V30 44 C 15.5884 -0.5 0.0 0
M  V30 45 C 14.7224 0.0 0.0 0
M  V30 46 O 13.8564 -0.5 0.0 0
M  V30 47 C 12.9903 0.0 0.0 0
M  V30 48 C 12.1243 -0.5 0.0 0
M  V30 49 O 11.2583 0.0 0.0 0
M  V30 50 C 10.3923 -0.5 0.0 0
M  V30 51 C 9.5262 0.0 0.0 0
M  V30 52 C 8.6602 -0.5 0.0 0
M  V30 53 C 7.7942 0.0 0.0 0
M  V30 54 C 6.9282 -0.5 0.0 0
M  V30 55 C 6.0621 0.0 0.0 0
M  V30 56 C 5.1961 -0.5 0.0 0
M  V30 57 C 4.3301 0.0 0.0 0
M  V30 58 C 3.4641 -0.5 0.0 0
M  V30 59 C 2.598 0.0 0.0 0
M  V30 60 C 1.732 -0.5 0.0 0
M  V30 61 C 0.866 0.0 0.0 0
M  V30 62 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 59 60
M  V30 60 1 60 61
M  V30 61 1 61 62
M  V30 62 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egwpL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01440

>  <Molecule Name 2>
BTM01440

>  <InChI>
InChI=1S/C43H84O19/c1-2-3-4-5-6-7-8-9-10-11-12-13-49-14-15-50-16-17-51-18-19-52-20-21-53-22-23-54-24-25-55-26-27-56-28-29-57-30-31-58-32-33-59-34-35-60-36-37-61-43-40(46)38(44)39(45)41(62-43)42(47)48/h38-41,43-46H,2-37H2,1H3,(H,47,48)

>  <InChiKey>
HAMAWUUHWXRBNO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H84O19

>  <Major_Isotope_Mass>
904.56068

>  <ALogP>
-6.7809

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01440

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQRLKTXIIUMPIV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O13/c1-2-3-4-5-6-7-8-9-10-11-12-14-39-16-18-41-20-22-43-24-26-45-28-30-47-32-34-49-36-37-50-35-33-48-31-29-46-27-25-44-23-21-42-19-17-40-15-13-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
VQRLKTXIIUMPIV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
728.5285

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 43.3012 -0.5 0.0 0
M  V30 2 O 42.8012 -1.366 0.0 0
M  V30 3 O 43.8012 0.366 0.0 0
M  V30 4 O 42.4352 0.0 0.0 0
M  V30 5 O 44.1672 -0.9999 0.0 0
M  V30 6 C 41.5692 -0.5 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 39.8371 -0.5 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 C 38.1051 -0.5 0.0 0
M  V30 11 O 37.239 0.0 0.0 0
M  V30 12 C 36.373 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 34.641 -0.5 0.0 0
M  V30 15 C 33.7749 0.0 0.0 0
M  V30 16 C 32.9089 -0.5 0.0 0
M  V30 17 O 32.0429 0.0 0.0 0
M  V30 18 C 31.1769 -0.5 0.0 0
M  V30 19 C 30.3108 0.0 0.0 0
M  V30 20 O 29.4448 -0.5 0.0 0
M  V30 21 C 28.5788 0.0 0.0 0
M  V30 22 C 27.7128 -0.5 0.0 0
M  V30 23 O 26.8467 0.0 0.0 0
M  V30 24 C 25.9807 -0.5 0.0 0
M  V30 25 C 25.1147 0.0 0.0 0
M  V30 26 O 24.2487 -0.5 0.0 0
M  V30 27 C 23.3826 0.0 0.0 0
M  V30 28 C 22.5166 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 C 20.7846 -0.5 0.0 0
M  V30 31 C 19.9185 0.0 0.0 0
M  V30 32 O 19.0525 -0.5 0.0 0
M  V30 33 C 18.1865 0.0 0.0 0
M  V30 34 C 17.3205 -0.5 0.0 0
M  V30 35 O 16.4544 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 C 14.7224 0.0 0.0 0
M  V30 38 O 13.8564 -0.5 0.0 0
M  V30 39 C 12.9903 0.0 0.0 0
M  V30 40 C 12.1243 -0.5 0.0 0
M  V30 41 O 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -0.5 0.0 0
M  V30 43 C 9.5262 0.0 0.0 0
M  V30 44 C 8.6602 -0.5 0.0 0
M  V30 45 C 7.7942 0.0 0.0 0
M  V30 46 C 6.9282 -0.5 0.0 0
M  V30 47 C 6.0621 0.0 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 3.4641 -0.5 0.0 0
M  V30 51 C 2.598 0.0 0.0 0
M  V30 52 C 1.732 -0.5 0.0 0
M  V30 53 C 0.866 0.0 0.0 0
M  V30 54 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efzp@h@HDLBNEK@lficodZQP@cIICddddddddddddddddddddddddmUUUUUUUUUUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01441

>  <Molecule Name 2>
BTM01441

>  <InChI>
InChI=1S/C37H76O16S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-14-15-42-16-17-43-18-19-44-20-21-45-22-23-46-24-25-47-26-27-48-28-29-49-30-31-50-32-33-51-34-35-52-36-37-53-54(38,39)40/h2-37H2,1H3,(H,38,39,40)

>  <InChiKey>
ISRDUHOCGAQXDD-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H76O16S

>  <Major_Isotope_Mass>
808.485407

>  <ALogP>
-5.185

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01441

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQRLKTXIIUMPIV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C37H76O13/c1-2-3-4-5-6-7-8-9-10-11-12-14-39-16-18-41-20-22-43-24-26-45-28-30-47-32-34-49-36-37-50-35-33-48-31-29-46-27-25-44-23-21-42-19-17-40-15-13-38/h38H,2-37H2,1H3

>  <Precursor_InChIKey>
VQRLKTXIIUMPIV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
728.5285

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 O 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVk^R[efu}UUUUQJZjjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01442

>  <Molecule Name 2>
BTM01442

>  <InChI>
InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-15-16-29-22-19(25)17(23)18(24)20(30-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
XLBURGGPHBBVJN-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O8

>  <Major_Isotope_Mass>
434.287968

>  <ALogP>
-5.629

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01442

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHERURXKGFABNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
QHERURXKGFABNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.2558

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffuAR@HHpS`@cIICddddddddmUUUUUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01443

>  <Molecule Name 2>
BTM01443

>  <InChI>
InChI=1S/C16H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-16-21-22(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
SWPLMYYBIPGCRH-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O5S

>  <Major_Isotope_Mass>
338.212695

>  <ALogP>
-4.0331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01443

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QHERURXKGFABNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
QHERURXKGFABNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.2558

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 N 14.7224 0.0 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 14.7224 1.0 0.0 0
M  V30 19 O 13.8564 -1.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 15.5884 1.5 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 O 15.5884 2.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXI@@O@DBNIMKDfdfyYm_YgWUUUUDTZjjjjijjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}bKwW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01444

>  <Molecule Name 2>
BTM01444

>  <InChI>
InChI=1S/C27H51NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(30)28(17-19-29)18-20-36-27-24(33)22(31)23(32)25(37-27)26(34)35/h22-25,27,29,31-33H,2-20H2,1H3,(H,34,35)

>  <InChiKey>
SCOJRJXLGSGDMR-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCCCCCC)=O)CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H51NO9

>  <Major_Isotope_Mass>
533.356382

>  <ALogP>
-7.0996

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01444

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVFVNQFLODATQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)22(17-19-23)18-20-24/h23-24H,2-20H2,1H3

>  <Precursor_InChIKey>
IVFVNQFLODATQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.3242

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 N 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 22.0836 1.5 0.0 0
M  V30 11 O 20.7846 -2.25 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 23.3826 2.25 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 O 23.3826 3.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkg`r@NPQ`bg@BLddNRbbrVRRRRRRVjjZjjjjj`@@ !BmGos^xc|u?rH_Xc|bGvH?Gx?_`BH_]]}bOsW?Ha}bOrH_Xc|bGvH?Ha}bOrH_Xc|bGvH?Ha}bOp

>  <Molecule Name>
BTM01445

>  <Molecule Name 2>
BTM01445

>  <InChI>
InChI=1S/C21H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)22(17-19-23)18-20-28-29(25,26)27/h23H,2-20H2,1H3,(H,25,26,27)

>  <InChiKey>
KNHMRSZRJVWECU-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCCCCCC)=O)CCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H43NO6S

>  <Major_Isotope_Mass>
437.281109

>  <ALogP>
-5.5037

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01445

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVFVNQFLODATQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)22(17-19-23)18-20-24/h23-24H,2-20H2,1H3

>  <Precursor_InChIKey>
IVFVNQFLODATQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.3242

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 O 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVk^R[efu}UUQJZjjjjjjj@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01446

>  <Molecule Name 2>
BTM01446

>  <InChI>
InChI=1S/C16H30O8/c1-2-3-4-5-6-7-8-22-9-10-23-16-13(19)11(17)12(18)14(24-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

>  <InChiKey>
DSMROHCXXVNOIA-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O8

>  <Major_Isotope_Mass>
350.194068

>  <ALogP>
-3.901

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01446

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQCIMPBZCZUDJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
ZQCIMPBZCZUDJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpS`@cIICdddddmUUUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01447

>  <Molecule Name 2>
BTM01447

>  <InChI>
InChI=1S/C10H22O5S/c1-2-3-4-5-6-7-8-14-9-10-15-16(11,12)13/h2-10H2,1H3,(H,11,12,13)

>  <InChiKey>
OZAZURDYKFPZQX-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O5S

>  <Major_Isotope_Mass>
254.118795

>  <ALogP>
-2.3051

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01447

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQCIMPBZCZUDJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
ZQCIMPBZCZUDJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@h@@HIrVk^SUInV[WuUUUUQJZjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01448

>  <Molecule Name 2>
BTM01448

>  <InChI>
InChI=1S/C21H40O10/c1-2-3-4-5-6-7-8-9-27-10-11-28-12-13-29-14-15-30-21-18(24)16(22)17(23)19(31-21)20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)

>  <InChiKey>
KCPHGSRRWNTCMO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O10

>  <Major_Isotope_Mass>
452.262147

>  <ALogP>
-4.4508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01448

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IARJEKFKATUDNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C15H32O4/c1-2-3-4-5-6-7-8-10-17-12-14-19-15-13-18-11-9-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
IARJEKFKATUDNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.23

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 O 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmAr@HHpSbk@BLddNRRRRRRRRVjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01449

>  <Molecule Name 2>
BTM01449

>  <InChI>
InChI=1S/C15H32O7S/c1-2-3-4-5-6-7-8-9-19-10-11-20-12-13-21-14-15-22-23(16,17)18/h2-15H2,1H3,(H,16,17,18)

>  <InChiKey>
XZWAGLMBKFXRMZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O7S

>  <Major_Isotope_Mass>
356.186874

>  <ALogP>
-2.8549

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01449

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IARJEKFKATUDNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C15H32O4/c1-2-3-4-5-6-7-8-10-17-12-14-19-15-13-18-11-9-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
IARJEKFKATUDNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.23

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.4999 0.0 0
M  V30 2 C 30.3108 0.0 0.0 0
M  V30 3 O 30.3108 1.0 0.0 0
M  V30 4 C 29.4448 -0.5 0.0 0
M  V30 5 O 28.5788 0.0 0.0 0
M  V30 6 C 29.4448 -1.4999 0.0 0
M  V30 7 C 27.7128 -0.5 0.0 0
M  V30 8 O 30.3108 -1.9999 0.0 0
M  V30 9 C 28.5788 -2.0 0.0 0
M  V30 10 O 26.8467 0.0 0.0 0
M  V30 11 C 27.7128 -1.5 0.0 0
M  V30 12 O 28.5788 -3.0 0.0 0
M  V30 13 C 25.9807 -0.5 0.0 0
M  V30 14 O 26.8467 -2.0 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 O 24.2487 -0.5 0.0 0
M  V30 17 C 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 O 21.6506 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 19.0525 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 O 16.4544 0.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 O 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 O 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 O 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPG@@@DBNIMKODjamghTfyYm_UUUUUUUUUQEFjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01450

>  <Molecule Name 2>
BTM01450

>  <InChI>
InChI=1S/C30H58O14/c1-2-3-4-5-6-7-8-9-10-36-11-12-37-13-14-38-15-16-39-17-18-40-19-20-41-21-22-42-23-24-43-30-27(33)25(31)26(32)28(44-30)29(34)35/h25-28,30-33H,2-24H2,1H3,(H,34,35)

>  <InChiKey>
WVJSCTUXAUQPDF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O14

>  <Major_Isotope_Mass>
642.382657

>  <ALogP>
-5.2624

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01450

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBJKLTWHVHVYJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O8/c1-2-3-4-5-6-7-8-9-11-26-13-15-28-17-19-30-21-23-32-24-22-31-20-18-29-16-14-27-12-10-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
DBJKLTWHVHVYJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
466.3505

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 41.5692 -0.75 0.0 0
M  V30 2 O 40.8192 -2.049 0.0 0
M  V30 3 O 42.3192 0.549 0.0 0
M  V30 4 O 40.2701 0.0 0.0 0
M  V30 5 O 42.8682 -1.5 0.0 0
M  V30 6 C 38.9711 -0.75 0.0 0
M  V30 7 C 37.6721 0.0 0.0 0
M  V30 8 O 36.373 -0.75 0.0 0
M  V30 9 C 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 O 32.4759 0.0 0.0 0
M  V30 12 C 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 O 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 O 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 O 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 O 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PMH@HDLBNEK@lfi`@cIICdddddddddddddddmUUUUUUUUUUP@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01451

>  <Molecule Name 2>
BTM01451

>  <InChI>
InChI=1S/C24H50O11S/c1-2-3-4-5-6-7-8-9-10-28-11-12-29-13-14-30-15-16-31-17-18-32-19-20-33-21-22-34-23-24-35-36(25,26)27/h2-24H2,1H3,(H,25,26,27)

>  <InChiKey>
MHVHKBDFSLMVPU-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H50O11S

>  <Major_Isotope_Mass>
546.307383

>  <ALogP>
-3.6665

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01451

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBJKLTWHVHVYJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O8/c1-2-3-4-5-6-7-8-9-11-26-13-15-28-17-19-30-21-23-32-24-22-31-20-18-29-16-14-27-12-10-25/h25H,2-24H2,1H3

>  <Precursor_InChIKey>
DBJKLTWHVHVYJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
466.3505

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.7128 -0.4999 0.0 0
M  V30 2 C 26.8467 0.0 0.0 0
M  V30 3 O 26.8467 1.0 0.0 0
M  V30 4 C 25.9807 -0.4999 0.0 0
M  V30 5 O 25.1147 0.0 0.0 0
M  V30 6 C 25.9807 -1.4999 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 26.8467 -1.9999 0.0 0
M  V30 9 C 25.1147 -2.0 0.0 0
M  V30 10 O 23.3826 0.0 0.0 0
M  V30 11 C 24.2487 -1.5 0.0 0
M  V30 12 O 25.1147 -2.9999 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 23.3826 -2.0 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 O 20.7846 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 O 18.1865 0.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 15.5884 -0.5 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 O 12.9903 0.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPC@@@DBNIMKODjamdfyYm_UUUUUUUUDTZjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01452

>  <Molecule Name 2>
BTM01452

>  <InChI>
InChI=1S/C28H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-34-13-14-35-15-16-36-17-18-37-19-20-38-21-22-39-28-25(31)23(29)24(30)26(40-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
RQBIWXITHJUKDQ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)OCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O12

>  <Major_Isotope_Mass>
582.361527

>  <ALogP>
-5.5766

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01452

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAPRIVJANDLWOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)OCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
LAPRIVJANDLWOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
406.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 36.373 -0.75 0.0 0
M  V30 2 O 35.623 -2.049 0.0 0
M  V30 3 O 37.123 0.549 0.0 0
M  V30 4 O 35.074 0.0 0.0 0
M  V30 5 O 37.6721 -1.4999 0.0 0
M  V30 6 C 33.7749 -0.75 0.0 0
M  V30 7 C 32.4759 0.0 0.0 0
M  V30 8 O 31.1769 -0.75 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 C 28.5788 -0.75 0.0 0
M  V30 11 O 27.2798 0.0 0.0 0
M  V30 12 C 25.9807 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 23.3826 -0.75 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 O 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_`IH@HDLBNEK@l`@cIICdddddddddddddmUUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01453

>  <Molecule Name 2>
BTM01453

>  <InChI>
InChI=1S/C22H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-14-27-15-16-28-17-18-29-19-20-30-21-22-31-32(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
PGQXGWUGIBIDNM-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOS(O)(=O)=O)OCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O9S

>  <Major_Isotope_Mass>
486.286254

>  <ALogP>
-3.9807

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01453

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAPRIVJANDLWOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)OCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
LAPRIVJANDLWOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
406.3294

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 N 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 O 12.9903 1.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXXA@@O@DBNIMKHdfyYm_VuUUUTQQjjjjjZjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01454

>  <Molecule Name 2>
BTM01454

>  <InChI>
InChI=1S/C24H45NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)25-16-17-32-24-21(29)19(27)20(28)22(33-24)23(30)31/h19-22,24,27-29H,2-17H2,1H3,(H,25,26)(H,30,31)

>  <InChiKey>
YCXOACHTLWBDAK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45NO8

>  <Major_Isotope_Mass>
475.314517

>  <ALogP>
-6.3745

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01454

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NCCO)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

>  <Precursor_InChIKey>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 N 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 19.4855 1.5 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficaR@NPQ`d`AFRRGIJYIIIIIIKUTuUUUU@@@ !BbscTNOA}mwwp?OA}|Gsp?Wy?|Gsp__A||Owp_OA}|Gsp?_A||Gwp_OC}|Gsp__A|

>  <Molecule Name>
BTM01455

>  <Molecule Name 2>
BTM01455

>  <InChI>
InChI=1S/C18H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24-25(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

>  <InChiKey>
KYYCKWYKYBKYKD-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NCCOS(O)(=O)=O)CCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H37NO5S

>  <Major_Isotope_Mass>
379.239244

>  <ALogP>
-4.7786

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01455

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NCCO)CCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)

>  <Precursor_InChIKey>
HXYVTAGFYLMHSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.2824

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4856 4.5 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8875 4.5 0.0 0
M  V30 4 C 18.1865 2.25 0.0 0
M  V30 5 O 16.8875 1.5 0.0 0
M  V30 6 C 19.4856 1.5 0.0 0
M  V30 7 C 16.8875 0.0 0.0 0
M  V30 8 O 20.7846 2.25 0.0 0
M  V30 9 C 19.4856 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 N 14.2894 0.0 0.0 0 CHG=1
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9904 -0.75 0.0 0
M  V30 16 C 15.0394 1.299 0.0 0
M  V30 17 C 13.5394 1.299 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4952 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{apDC@PSdmVMNQSQJJYKRXiIIIBTuUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01456

>  <Molecule Name 2>
BTM01456

>  <InChI>
InChI=1S/C19H37NO7/c1-4-5-6-7-8-9-10-11-12-13-20(2,3)27-19-16(23)14(21)15(22)17(26-19)18(24)25/h14-17,19,21-23H,4-13H2,1-3H3/p+1

>  <InChiKey>
BHIBNMSRRAKFSF-UHFFFAOYSA-O

>  <SMILES>
O([N+](CCCCCCCCCCC)(C)C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H38NO7

>  <Major_Isotope_Mass>
392.264828

>  <ALogP>
-5.8734

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01456

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OZHBUVQCJMARBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](CCCCCCCCCCC)(C)C

>  <Precursor_InChI>
InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3

>  <Precursor_InChIKey>
OZHBUVQCJMARBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.2249

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 N 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@BPDBNIMKODjamgh^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01457

>  <Molecule Name 2>
BTM01457

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-7-36-4-1-29-2-5-37-8-10-39-11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
OXCFPRGIMMPYDC-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01457

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-9-26-5-1-23-2-6-27-10-13-30-15-17-32-19-21-34-22-20-33-18-16-31-14-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 N 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@J`DBNIMKODamghR^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01458

>  <Molecule Name 2>
BTM01458

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-12-40-14-16-42-18-20-43-19-17-41-15-13-39-10-7-36-4-1-29-2-5-37-8-11-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
GJXOLEZEHNJZAY-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01458

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-9-26-5-1-23-2-6-27-10-13-30-15-17-32-19-21-34-22-20-33-18-16-31-14-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@ChDLBNEK@lfiodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01459

>  <Molecule Name 2>
BTM01459

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-7-28-4-1-23-2-5-29-8-10-31-11-12-32-13-14-33-15-16-34-17-18-35-19-20-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
OAGREOUXKJZRFR-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01459

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-9-26-5-1-23-2-6-27-10-13-30-15-17-32-19-21-34-22-20-33-18-16-31-14-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 N 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@KHDLBNE@lficodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01460

>  <Molecule Name 2>
BTM01460

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-12-32-14-16-34-18-20-35-19-17-33-15-13-31-10-7-28-4-1-23-2-5-29-8-11-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
LHEUDVJPQDIWNC-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOS(O)(=O)=O)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01460

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCO)NCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-9-26-5-1-23-2-6-27-10-13-30-15-17-32-19-21-34-22-20-33-18-16-31-14-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
RLRLSALUXLTHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 O 19.9185 0.0 0.0 0
M  V30 17 C 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 O 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PM@@@DBNIMKODjadfyYm_UUUUUUUTQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01461

>  <Molecule Name 2>
BTM01461

>  <InChI>
InChI=1S/C28H54O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-15-16-35-17-18-36-19-20-37-21-22-38-28-25(31)23(29)24(30)26(39-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
SRRLFWPYLJQXJO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O11

>  <Major_Isotope_Mass>
566.366613

>  <ALogP>
-6.0217

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01461

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OARYCGKAYBBHAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
OARYCGKAYBBHAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.3345

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.074 0.0 0.0 0
M  V30 2 O 35.824 -1.299 0.0 0
M  V30 3 O 34.324 1.299 0.0 0
M  V30 4 O 33.7749 -0.75 0.0 0
M  V30 5 O 36.373 0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 0.0 0.0 0
M  V30 11 O 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 O 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foo@J@HHpSbkA@DYIH\ddddddddddddmUUUUUUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01462

>  <Molecule Name 2>
BTM01462

>  <InChI>
InChI=1S/C22H46O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-17-18-28-19-20-29-21-22-30-31(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
SHMBPIJQKDAKLA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O8S

>  <Major_Isotope_Mass>
470.291339

>  <ALogP>
-4.4258

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01462

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OARYCGKAYBBHAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-17-19-26-21-22-27-20-18-25-16-14-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
OARYCGKAYBBHAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
390.3345

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVk^R[efu}YTRbuZjjjj`@`@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~`Lb}R@IH@lb}

>  <Molecule Name>
BTM01463

>  <Molecule Name 2>
BTM01463

>  <InChI>
InChI=1S/C14H18O8/c15-9-10(16)12(13(18)19)22-14(11(9)17)21-7-6-20-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)

>  <InChiKey>
WCISAMJKNPNZGB-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1OCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O8

>  <Major_Isotope_Mass>
314.100168

>  <ALogP>
-0.3705

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01463

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1OCCO

>  <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <Precursor_InChIKey>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\J`HSBx@cIICdeDd]kUT@@@@ !BbscTNOA}m{wp_OC}|Gsp__A|_g?po_C}_g|

>  <Molecule Name>
BTM01464

>  <Molecule Name 2>
BTM01464

>  <InChI>
InChI=1S/C8H10O5S/c9-14(10,11)13-7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)

>  <InChiKey>
MMOKERXNMOBWHM-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O5S

>  <Major_Isotope_Mass>
218.024894

>  <ALogP>
1.2254

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01464

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1OCCO

>  <Precursor_InChI>
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <Precursor_InChIKey>
QCDWFXQBSFUVSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 N 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 O 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 O 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 O 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]X@`@M`DBNIMKODjaghR^UTfyYm_UUUUUUUUUDTZjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01465

>  <Molecule Name 2>
BTM01465

>  <InChI>
InChI=1S/C26H51NO16/c28-3-6-36-9-12-39-15-13-37-10-7-34-4-1-27-2-5-35-8-11-38-14-16-40-17-18-41-19-20-42-26-23(31)21(29)22(30)24(43-26)25(32)33/h21-24,26-31H,1-20H2,(H,32,33)

>  <InChiKey>
ZLKPYVNNWNWCKL-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCOCCOCCOCCOCCO)CCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H51NO16

>  <Major_Isotope_Mass>
633.320785

>  <ALogP>
-3.9865

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01465

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDUORIHIPQGGGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNCCOCCOCCOCCOCCO)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H43NO10/c22-3-7-26-11-15-30-19-17-28-13-9-24-5-1-21-2-6-25-10-14-29-18-20-31-16-12-27-8-4-23/h21-23H,1-20H2

>  <Precursor_InChIKey>
IDUORIHIPQGGGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
457.2886

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 N 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 O 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 O 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTXKH@LhDLBNEK@ficodP@cIICddddddddddddddejjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01466

>  <Molecule Name 2>
BTM01466

>  <InChI>
InChI=1S/C20H43NO13S/c22-3-6-28-9-12-31-15-13-29-10-7-26-4-1-21-2-5-27-8-11-30-14-16-32-17-18-33-19-20-34-35(23,24)25/h21-22H,1-20H2,(H,23,24,25)

>  <InChiKey>
VQQLPBYZUMWLPQ-UHFFFAOYSA-N

>  <SMILES>
O(CCNCCOCCOCCOCCOCCO)CCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H43NO13S

>  <Major_Isotope_Mass>
537.245511

>  <ALogP>
-2.3906

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01466

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDUORIHIPQGGGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNCCOCCOCCOCCOCCO)CCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H43NO10/c22-3-7-26-11-15-30-19-17-28-13-9-24-5-1-21-2-6-25-10-14-29-18-20-31-16-12-27-8-4-23/h21-23H,1-20H2

>  <Precursor_InChIKey>
IDUORIHIPQGGGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
457.2886

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.4448 -0.4999 0.0 0
M  V30 2 C 28.5788 0.0 0.0 0
M  V30 3 O 28.5788 1.0 0.0 0
M  V30 4 C 27.7128 -0.5 0.0 0
M  V30 5 O 26.8467 0.0 0.0 0
M  V30 6 C 27.7128 -1.4999 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 28.5788 -1.9999 0.0 0
M  V30 9 C 26.8467 -2.0 0.0 0
M  V30 10 O 25.1147 0.0 0.0 0
M  V30 11 C 25.9807 -1.5 0.0 0
M  V30 12 O 26.8467 -3.0 0.0 0
M  V30 13 C 24.2487 -0.5 0.0 0
M  V30 14 O 25.1147 -2.0 0.0 0
M  V30 15 C 23.3826 0.0 0.0 0
M  V30 16 O 22.5166 -0.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 O 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 O 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 O 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 O 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPK@@@DBNIMKODjamgdfyYm_UUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01467

>  <Molecule Name 2>
BTM01467

>  <InChI>
InChI=1S/C29H56O13/c1-2-3-4-5-6-7-8-9-10-11-35-12-13-36-14-15-37-16-17-38-18-19-39-20-21-40-22-23-41-29-26(32)24(30)25(31)27(42-29)28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)

>  <InChiKey>
MEZXJKICKYKPON-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H56O13

>  <Major_Isotope_Mass>
612.372092

>  <ALogP>
-5.4195

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01467

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDUYXRVHWVNSPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O7/c1-2-3-4-5-6-7-8-9-10-12-25-14-16-27-18-20-29-22-23-30-21-19-28-17-15-26-13-11-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
UDUYXRVHWVNSPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
436.34

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 38.9711 -0.75 0.0 0
M  V30 2 O 38.2211 -2.049 0.0 0
M  V30 3 O 39.7211 0.549 0.0 0
M  V30 4 O 37.6721 0.0 0.0 0
M  V30 5 O 40.2701 -1.5 0.0 0
M  V30 6 C 36.373 -0.75 0.0 0
M  V30 7 C 35.074 0.0 0.0 0
M  V30 8 O 33.7749 -0.75 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 C 31.1769 -0.75 0.0 0
M  V30 11 O 29.8778 0.0 0.0 0
M  V30 12 C 28.5788 -0.75 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 25.9807 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 23.3826 -0.75 0.0 0
M  V30 17 O 22.0836 0.0 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 O 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPEH@HDLBNEK@lf`@cIICddddddddddddddmUUUUUUUUUT@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01468

>  <Molecule Name 2>
BTM01468

>  <InChI>
InChI=1S/C23H48O10S/c1-2-3-4-5-6-7-8-9-10-11-27-12-13-28-14-15-29-16-17-30-18-19-31-20-21-32-22-23-33-34(24,25)26/h2-23H2,1H3,(H,24,25,26)

>  <InChiKey>
LLIPYPAEWRTLMM-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H48O10S

>  <Major_Isotope_Mass>
516.296819

>  <ALogP>
-3.8236

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01468

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDUYXRVHWVNSPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C23H48O7/c1-2-3-4-5-6-7-8-9-10-12-25-14-16-27-18-20-29-22-23-30-21-19-28-17-15-26-13-11-24/h24H,2-23H2,1H3

>  <Precursor_InChIKey>
UDUYXRVHWVNSPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
436.34

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 7.0 0.0 0
M  V30 2 C 6.0621 6.0 0.0 0
M  V30 3 O 5.1961 5.5 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 O 6.9282 4.4999 0.0 0
M  V30 6 C 7.7942 5.9999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 O 7.7942 6.9999 0.0 0
M  V30 9 C 8.6602 5.4999 0.0 0
M  V30 10 O 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 O 9.5262 5.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 O 9.5262 3.9999 0.0 0
M  V30 15 C 6.9282 1.4999 0.0 0 CFG=1
M  V30 16 O 6.0621 0.9999 0.0 0
M  V30 17 C 7.7942 0.9999 0.0 0 CFG=1
M  V30 18 C 6.0621 0.0 0.0 0 CFG=1
M  V30 19 O 8.6602 1.4999 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0 CFG=1
M  V30 21 O 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 23 O 8.6602 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.5 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@HIrVk^RUhtfyYm_efu}TRluZjjjjjjjjjjN`YFYeX@ !BUpJWoWy@r@JW@gx@e{w~`Dc|epIW@db}?dAH?Db}_dBH?E\BROsHoWy@_dA~Wt`BrKu~W|b}_e?HoP

>  <Molecule Name>
BTM01469

>  <Molecule Name 2>
BTM01469

>  <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(23)10(20)9(19)8(29-17)7-28-18-14(24)11(21)12(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10+,11?,12?,13-,14?,15?,17-,18?/m1/s1

>  <InChiKey>
DYIMAWJVBCVYBB-VBZUSYJKSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O12

>  <Major_Isotope_Mass>
440.189376

>  <ALogP>
-4.941

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01469

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_Major_Isotope_Mass>
264.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 8.25 0.0 0
M  V30 2 C 10.3923 6.75 0.0 0
M  V30 3 O 11.6913 6.0 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 O 9.0932 4.5 0.0 0
M  V30 6 C 7.7942 6.75 0.0 0
M  V30 7 C 7.7942 3.75 0.0 0
M  V30 8 O 7.7942 8.25 0.0 0
M  V30 9 C 6.4951 6.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 6.4951 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0 CFG=1
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0 CFG=1
M  V30 16 C 10.3923 2.25 0.0 0 CFG=1
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 O 7.7942 -0.75 0.0 0
M  V30 19 O 10.3923 3.75 0.0 0
M  V30 20 C 11.6913 1.5 0.0 0 CFG=1
M  V30 21 C 11.6913 0.0 0.0 0 CFG=1
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 12.9903 2.25 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 O 14.2894 0.0 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@HIrVkAbeltfyYm^yeuwTRleZjjjjjjjjjjFcizYaX@ !B_e}HoU^}UpI~W}^}RCuW_Y\B_e}~Wwy@U{vW@``Bo`AWOTb}_hAH@i_|R@I~PE\}R@JW?E\}e?qWOP

>  <Molecule Name>
BTM01470

>  <Molecule Name 2>
BTM01470

>  <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-18-15(11(22)9(20)8(7-19)28-18)30-17-13(24)10(21)12(23)14(29-17)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10?,11+,12?,13?,14?,15-,17?,18-/m1/s1

>  <InChiKey>
PSKBFJUPGNFZKJ-SVZAMQCUSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H]1OCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O12

>  <Major_Isotope_Mass>
440.189376

>  <ALogP>
-4.941

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01470

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_Major_Isotope_Mass>
264.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 O 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.4999 0.0 0
M  V30 5 O 12.9903 3.7499 0.0 0
M  V30 6 C 14.2894 5.9999 0.0 0
M  V30 7 C 11.6913 4.4999 0.0 0
M  V30 8 O 15.5884 6.7499 0.0 0
M  V30 9 C 12.9903 6.7499 0.0 0
M  V30 10 O 10.3923 3.75 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 O 12.9903 8.2499 0.0 0
M  V30 13 C 10.3923 2.2499 0.0 0 CFG=2
M  V30 14 O 10.3923 6.75 0.0 0
M  V30 15 C 9.0932 1.4999 0.0 0 CFG=1
M  V30 16 C 11.6913 1.4999 0.0 0 CFG=2
M  V30 17 O 7.7942 2.25 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0 CFG=1
M  V30 19 O 12.9903 2.2499 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0 CFG=2
M  V30 21 O 10.3923 -0.75 0.0 0
M  V30 22 O 7.7942 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 14.2894 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@HIrVkARVhtfyYm^yn}]TRleZjjjjjjjjjjFSiyQfT@ !BRKuH?Gy_U{wHO_x?r@J~wu\}rCuHOY_|_e|woWz@?e~W@d`Be?p~@E\}odBW?I_|UsvW?E\}e?qWOP

>  <Molecule Name>
BTM01471

>  <Molecule Name 2>
BTM01471

>  <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)14(9(20)8(7-19)28-17)29-18-12(23)10(21)11(22)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9-,10?,11?,12?,13-,14+,15?,17-,18?/m1/s1

>  <InChiKey>
HHCNJPFYVQYINP-ACPBOOKISA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O12

>  <Major_Isotope_Mass>
440.189376

>  <ALogP>
-4.941

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01471

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_Major_Isotope_Mass>
264.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.75 0.0 0
M  V30 3 O 9.0932 5.9999 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 O 11.6913 4.4999 0.0 0
M  V30 6 C 12.9903 6.7499 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 O 12.9903 8.2499 0.0 0
M  V30 9 C 14.2894 5.9999 0.0 0
M  V30 10 O 12.9903 2.2499 0.0 0
M  V30 11 C 14.2894 4.4999 0.0 0
M  V30 12 O 15.5884 6.7499 0.0 0
M  V30 13 C 11.6913 1.4999 0.0 0 CFG=1
M  V30 14 O 15.5884 3.7499 0.0 0
M  V30 15 C 10.3923 2.2499 0.0 0 CFG=2
M  V30 16 C 11.6913 0.0 0.0 0 CFG=2
M  V30 17 O 10.3923 3.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0 CFG=1
M  V30 19 O 10.3923 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 O 7.7942 2.25 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0 CFG=1
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 O 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@HIrVkARUoTfyYm^ynUTRduZjjjjjjjjjjFceyQeX@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wo[x@_c~woM]|B@HwO[x@o`CWoC\}u{pwO]^|MswWo@

>  <Molecule Name>
BTM01472

>  <Molecule Name 2>
BTM01472

>  <InChI>
InChI=1S/C18H32O12/c1-2-3-4-5-6-27-17-13(24)11(22)14(8(7-19)28-17)29-18-12(23)9(20)10(21)15(30-18)16(25)26/h8-15,17-24H,2-7H2,1H3,(H,25,26)/t8-,9?,10?,11-,12?,13-,14-,15?,17-,18?/m1/s1

>  <InChiKey>
HENXQFWLUXLTBD-JWPASCGTSA-N

>  <SMILES>
O1[C@@H]([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O12

>  <Major_Isotope_Mass>
440.189376

>  <ALogP>
-4.941

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01472

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_Major_Isotope_Mass>
264.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 3.9999 0.0 0
M  V30 2 O 8.7942 3.9999 0.0 0
M  V30 3 O 6.7942 3.9999 0.0 0
M  V30 4 O 7.7942 2.9999 0.0 0
M  V30 5 O 7.7942 4.9999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0 CFG=1
M  V30 8 O 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0 CFG=1
M  V30 10 C 6.0621 0.0 0.0 0 CFG=1
M  V30 11 O 8.6602 1.4999 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0 CFG=1
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 15 O 8.6602 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.5 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAJ@HHpSbcNB@HrRPyQJJYKYIZlmUUUUUUTYARTuKP@ !BpA[Jswy@U{uH@gy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@KHoT`B

>  <Molecule Name>
BTM01473

>  <Molecule Name 2>
BTM01473

>  <InChI>
InChI=1S/C12H24O9S/c1-2-3-4-5-6-19-12-11(15)10(14)9(13)8(21-12)7-20-22(16,17)18/h8-15H,2-7H2,1H3,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1

>  <InChiKey>
AXLIIBWGAMIOFK-RMPHRYRLSA-N

>  <SMILES>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O9S

>  <Major_Isotope_Mass>
344.114103

>  <ALogP>
-3.3451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01473

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCC)CO

>  <Precursor_InChI>
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
JVAZJLFFSJARQM-RMPHRYRLSA-N

>  <Precursor_Major_Isotope_Mass>
264.1572

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkw@H@@HIrVk^R[efu}UUUUDijjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01474

>  <Molecule Name 2>
BTM01474

>  <InChI>
InChI=1S/C21H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-27-14-15-28-21-18(24)16(22)17(23)19(29-21)20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)

>  <InChiKey>
WFCCUCGGDZMLLN-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O8

>  <Major_Isotope_Mass>
420.272318

>  <ALogP>
-5.341

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01474

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJDDJQYSKDIXOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
OJDDJQYSKDIXOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.2402

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjeAR@HHpS`@cIICdddddddejjjjjj@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01475

>  <Molecule Name 2>
BTM01475

>  <InChI>
InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)

>  <InChiKey>
AHAXNKVRLZGFKQ-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O5S

>  <Major_Isotope_Mass>
324.197045

>  <ALogP>
-3.7451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01475

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJDDJQYSKDIXOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
OJDDJQYSKDIXOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.2402

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 N 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@G`DBNIMKODjamhR^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01476

>  <Molecule Name 2>
BTM01476

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-12-41-15-13-39-10-7-36-4-1-29-2-5-37-8-11-40-14-16-42-17-18-43-19-20-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
XZNNKFALCLQATN-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01476

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-32-19-17-30-13-9-26-5-1-23-2-6-27-10-14-31-18-21-34-22-20-33-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.9089 -0.4999 0.0 0
M  V30 2 C 32.0429 0.0 0.0 0
M  V30 3 O 32.0429 1.0 0.0 0
M  V30 4 C 31.1769 -0.4999 0.0 0
M  V30 5 O 30.3108 0.0 0.0 0
M  V30 6 C 31.1769 -1.4999 0.0 0
M  V30 7 C 29.4448 -0.5 0.0 0
M  V30 8 O 32.0429 -1.9999 0.0 0
M  V30 9 C 30.3108 -2.0 0.0 0
M  V30 10 O 28.5788 0.0 0.0 0
M  V30 11 C 29.4448 -1.5 0.0 0
M  V30 12 O 30.3108 -2.9999 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 28.5788 -2.0 0.0 0
M  V30 15 C 26.8467 0.0 0.0 0
M  V30 16 O 25.9807 -0.5 0.0 0
M  V30 17 C 25.1147 0.0 0.0 0
M  V30 18 C 24.2487 -0.5 0.0 0
M  V30 19 O 23.3826 0.0 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 O 20.7846 -0.5 0.0 0
M  V30 23 C 19.9185 0.0 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 O 18.1865 0.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 N 15.5884 -0.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 O 12.9903 0.0 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 C 9.5262 0.0 0.0 0
M  V30 36 C 8.6602 -0.5 0.0 0
M  V30 37 O 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 3.4641 -0.5 0.0 0
M  V30 43 O 2.598 0.0 0.0 0
M  V30 44 C 1.732 -0.5 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWXH`@M`DBNIMKODjaghR^U[TfyYm_UUUUUUUUUUDTZjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01477

>  <Molecule Name 2>
BTM01477

>  <InChI>
InChI=1S/C28H55NO17/c30-3-6-38-9-12-41-15-18-42-16-13-39-10-7-36-4-1-29-2-5-37-8-11-40-14-17-43-19-20-44-21-22-45-28-25(33)23(31)24(32)26(46-28)27(34)35/h23-26,28-33H,1-22H2,(H,34,35)

>  <InChiKey>
XNZCGTWDYOLJQQ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)NCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO17

>  <Major_Isotope_Mass>
677.346999

>  <ALogP>
-4.1174

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01477

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-32-19-17-30-13-9-26-5-1-23-2-6-27-10-14-31-18-21-34-22-20-33-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 N 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@FhDLBNEK@licodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01478

>  <Molecule Name 2>
BTM01478

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-12-33-15-13-31-10-7-28-4-1-23-2-5-29-8-11-32-14-16-34-17-18-35-19-20-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
BYZDXHUVCTXTOB-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01478

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-32-19-17-30-13-9-26-5-1-23-2-6-27-10-14-31-18-21-34-22-20-33-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.4448 -0.5 0.0 0
M  V30 2 O 28.9448 -1.366 0.0 0
M  V30 3 O 29.9448 0.366 0.0 0
M  V30 4 O 28.5788 0.0 0.0 0
M  V30 5 O 30.3108 -0.9999 0.0 0
M  V30 6 C 27.7128 -0.5 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 25.9807 -0.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 C 24.2487 -0.5 0.0 0
M  V30 11 O 23.3826 0.0 0.0 0
M  V30 12 C 22.5166 -0.5 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -0.5 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 N 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 O 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 O 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXGH@LhDLBNEK@ficodZP@cIICddddddddddddddddmUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01479

>  <Molecule Name 2>
BTM01479

>  <InChI>
InChI=1S/C22H47NO14S/c24-3-6-30-9-12-33-15-18-34-16-13-31-10-7-28-4-1-23-2-5-29-8-11-32-14-17-35-19-20-36-21-22-37-38(25,26)27/h23-24H,1-22H2,(H,25,26,27)

>  <InChiKey>
TYZNLAGACATRQA-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOS(O)(=O)=O)NCCOCCOCCOCCOCCOCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO14S

>  <Major_Isotope_Mass>
581.271726

>  <ALogP>
-2.5215

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01479

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)NCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H47NO11/c24-3-7-28-11-15-32-19-17-30-13-9-26-5-1-23-2-6-27-10-14-31-18-21-34-22-20-33-16-12-29-8-4-25/h23-25H,1-22H2

>  <Precursor_InChIKey>
DJASTFYUKBDJSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
501.3149

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.7499 0.0 0
M  V30 2 C 35.074 0.0 0.0 0
M  V30 3 O 35.074 1.5 0.0 0
M  V30 4 C 33.7749 -0.75 0.0 0
M  V30 5 O 32.4759 0.0 0.0 0
M  V30 6 C 33.7749 -2.2499 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 35.074 -2.9999 0.0 0
M  V30 9 C 32.4759 -3.0 0.0 0
M  V30 10 O 29.8778 0.0 0.0 0
M  V30 11 C 31.1769 -2.25 0.0 0
M  V30 12 O 32.4759 -4.5 0.0 0
M  V30 13 C 28.5788 -0.75 0.0 0
M  V30 14 O 29.8778 -3.0 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 O 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 O 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 O 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 O 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPC@@@DBNIMKODjamdfyYm_UUUUUUTQQjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01480

>  <Molecule Name 2>
BTM01480

>  <InChI>
InChI=1S/C24H46O12/c1-2-3-4-5-6-7-8-30-9-10-31-11-12-32-13-14-33-15-16-34-17-18-35-24-21(27)19(25)20(26)22(36-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
QXWSEWNZNGEYLP-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O12

>  <Major_Isotope_Mass>
526.298927

>  <ALogP>
-4.4246

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01480

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MJELOWOAIAAUJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
MJELOWOAIAAUJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
350.2668

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.75 0.0 0
M  V30 2 O 30.4269 -2.049 0.0 0
M  V30 3 O 31.9269 0.549 0.0 0
M  V30 4 O 29.8778 0.0 0.0 0
M  V30 5 O 32.4759 -1.5 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 O 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 O 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 O 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{AJ@HHpSbkAr@HrRPyIIIIIIIIIIKUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01481

>  <Molecule Name 2>
BTM01481

>  <InChI>
InChI=1S/C18H38O9S/c1-2-3-4-5-6-7-8-22-9-10-23-11-12-24-13-14-25-15-16-26-17-18-27-28(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
ILWJJDWSHFFOBA-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O9S

>  <Major_Isotope_Mass>
430.223654

>  <ALogP>
-2.8287

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01481

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MJELOWOAIAAUJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
MJELOWOAIAAUJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
350.2668

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 36.373 -0.7499 0.0 0
M  V30 2 C 35.074 0.0 0.0 0
M  V30 3 O 35.074 1.5 0.0 0
M  V30 4 C 33.7749 -0.75 0.0 0
M  V30 5 O 32.4759 0.0 0.0 0
M  V30 6 C 33.7749 -2.2499 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 O 35.074 -2.9999 0.0 0
M  V30 9 C 32.4759 -3.0 0.0 0
M  V30 10 O 29.8778 0.0 0.0 0
M  V30 11 C 31.1769 -2.25 0.0 0
M  V30 12 O 32.4759 -4.5 0.0 0
M  V30 13 C 28.5788 -0.75 0.0 0
M  V30 14 O 29.8778 -3.0 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 O 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 O 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 O 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPE@@@DBNIMKODjdfyYm_UUUUUUTQQjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01482

>  <Molecule Name 2>
BTM01482

>  <InChI>
InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-32-15-16-33-17-18-34-19-20-35-26-23(29)21(27)22(28)24(36-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
CQIPAVTXQFSXQJ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O10

>  <Major_Isotope_Mass>
522.340398

>  <ALogP>
-5.8908

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01482

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBPXCCCUFZBDQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-24-20-18-23-16-14-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
NBPXCCCUFZBDQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.3083

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.75 0.0 0
M  V30 2 O 30.4269 -2.049 0.0 0
M  V30 3 O 31.9269 0.549 0.0 0
M  V30 4 O 29.8778 0.0 0.0 0
M  V30 5 O 32.4759 -1.5 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 O 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{Ar@HHpSbk@BLddNRRRRRRRRRRRuUUUUUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01483

>  <Molecule Name 2>
BTM01483

>  <InChI>
InChI=1S/C20H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
BKHHWOXTKOCMTN-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)CCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O7S

>  <Major_Isotope_Mass>
426.265125

>  <ALogP>
-4.2949

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01483

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBPXCCCUFZBDQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C20H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-24-20-18-23-16-14-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
NBPXCCCUFZBDQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.3083

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 O 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 O 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPE@@@DBNIMKODjdfyYm_UUUUUUUQEFjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01484

>  <Molecule Name 2>
BTM01484

>  <InChI>
InChI=1S/C28H54O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-18-35-19-20-36-21-22-37-28-25(31)23(29)24(30)26(38-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
WMESDOIYSYJYDM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O10

>  <Major_Isotope_Mass>
550.371698

>  <ALogP>
-6.4668

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01484

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVRFCBLVIJHQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
FSVRFCBLVIJHQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
374.3396

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 -0.75 0.0 0
M  V30 2 O 33.0249 -2.049 0.0 0
M  V30 3 O 34.5249 0.549 0.0 0
M  V30 4 O 32.4759 0.0 0.0 0
M  V30 5 O 35.074 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 O 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 20.7846 -0.75 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwAr@HHpSbk@BLddNRRRRRRRRRRRRuUUUUUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01485

>  <Molecule Name 2>
BTM01485

>  <InChI>
InChI=1S/C22H46O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-18-27-19-20-28-21-22-29-30(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
XDPFLTIKEUVMJO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O7S

>  <Major_Isotope_Mass>
454.296425

>  <ALogP>
-4.8709

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01485

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVRFCBLVIJHQY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19-21-26-22-20-25-18-16-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
FSVRFCBLVIJHQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
374.3396

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAH@@HIrVk^rdwKMk|{HeMUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wO]]|Msu~@M]|

>  <Molecule Name>
BTM01486

>  <Molecule Name 2>
BTM01486

>  <InChI>
InChI=1S/C13H24O9/c1-6(19-3)4-20-7(2)5-21-13-10(16)8(14)9(15)11(22-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

>  <InChiKey>
YUJUGUJBVPCZGQ-UHFFFAOYSA-N

>  <SMILES>
COC(C)COC(C)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O9

>  <Major_Isotope_Mass>
324.142032

>  <ALogP>
-2.2859

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01486

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC(C)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1099

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglF`HSB{PBLddNTVTRuUUT@@ !BmGos^}\Bb@KW_]\Buwu~@M\BuwwW@gx?uwt

>  <Molecule Name>
BTM01487

>  <Molecule Name 2>
BTM01487

>  <InChI>
InChI=1S/C7H16O6S/c1-6(11-3)4-12-7(2)5-13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

>  <InChiKey>
VDNIJHHDKIVZRZ-UHFFFAOYSA-N

>  <SMILES>
COC(C)COC(C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O6S

>  <Major_Isotope_Mass>
228.066759

>  <ALogP>
-0.69

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01487

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC(C)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(4-8)10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
CUDYYMUUJHLCGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1099

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqar@BXYJsoAADIK[KMljMSUUUMP@@ !B_`BH?Hb}_`BH?Ha}_`BH?M_|b@JH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM01488

>  <Molecule Name 2>
BTM01488

>  <InChI>
InChI=1S/C8H12ClNO7/c9-1-2(11)10-7-5(14)3(12)4(13)6(17-7)8(15)16/h3-7,12-14H,1H2,(H,10,11)(H,15,16)

>  <InChiKey>
UIZSVHSFRQEVLZ-UHFFFAOYSA-N

>  <SMILES>
ClCC(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12ClNO7

>  <Major_Isotope_Mass>
269.030229

>  <ALogP>
-2.0432

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01488

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXIVSQZSERGHQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(=O)N

>  <Precursor_InChI>
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)

>  <Precursor_InChIKey>
VXIVSQZSERGHQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
92.99814

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 N 9.5262 1.0 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 7.7942 3.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 8.6602 2.5 0.0 0
M  V30 20 O 7.7942 4.0 0.0 0
M  V30 21 N 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Ir@F\tVbcIrwh@cIDeEBhildhiYUMTsUSTp@@ !BuwvH_]_|bOsW_Wx@bGu~@Hc|b@KW@gx@bGu~@H`Bu?rH_]]}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM01489

>  <Molecule Name 2>
BTM01489

>  <InChI>
InChI=1S/C12H20N4O7S/c13-6(12(22)23)1-2-9(18)16-7(4-24-5-8(14)17)11(21)15-3-10(19)20/h6-7H,1-5,13H2,(H2,14,17)(H,15,21)(H,16,18)(H,19,20)(H,22,23)

>  <InChiKey>
SUFIKXONQSLMKR-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20N4O7S

>  <Major_Isotope_Mass>
364.10527

>  <ALogP>
-3.5027

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01489

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXIVSQZSERGHQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(=O)N

>  <Precursor_InChI>
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)

>  <Precursor_InChIKey>
VXIVSQZSERGHQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
92.99814

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.239 2.9999 0.0 0
M  V30 2 C 36.373 2.5 0.0 0
M  V30 3 O 35.507 3.0 0.0 0
M  V30 4 C 36.373 1.4999 0.0 0
M  V30 5 O 35.507 1.0 0.0 0
M  V30 6 C 37.239 0.9999 0.0 0
M  V30 7 C 35.507 0.0 0.0 0
M  V30 8 O 38.1051 1.4999 0.0 0
M  V30 9 C 37.239 0.0 0.0 0
M  V30 10 O 34.641 -0.5 0.0 0
M  V30 11 C 36.373 -0.4999 0.0 0
M  V30 12 O 38.1051 -0.5 0.0 0
M  V30 13 C 33.7749 0.0 0.0 0
M  V30 14 O 36.373 -1.5 0.0 0
M  V30 15 C 32.9089 -0.5 0.0 0
M  V30 16 O 32.0429 0.0 0.0 0
M  V30 17 C 31.1769 -0.5 0.0 0
M  V30 18 C 30.3108 0.0 0.0 0
M  V30 19 O 29.4448 -0.5 0.0 0
M  V30 20 C 28.5788 0.0 0.0 0
M  V30 21 C 27.7128 -0.5 0.0 0
M  V30 22 O 26.8467 0.0 0.0 0
M  V30 23 C 25.9807 -0.5 0.0 0
M  V30 24 C 25.1147 0.0 0.0 0
M  V30 25 O 24.2487 -0.5 0.0 0
M  V30 26 C 23.3826 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 O 21.6506 0.0 0.0 0
M  V30 29 C 20.7846 -0.5 0.0 0
M  V30 30 C 19.9185 0.0 0.0 0
M  V30 31 O 19.0525 -0.5 0.0 0
M  V30 32 C 18.1865 0.0 0.0 0
M  V30 33 C 17.3205 -0.5 0.0 0
M  V30 34 O 16.4544 0.0 0.0 0
M  V30 35 C 15.5884 -0.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 O 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.0 0.0 0
M  V30 39 C 12.1243 -0.5 0.0 0
M  V30 40 O 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 9.5262 0.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzp@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01490

>  <Molecule Name 2>
BTM01490

>  <InChI>
InChI=1S/C37H72O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-43-14-15-44-16-17-45-18-19-46-20-21-47-22-23-48-24-25-49-26-27-50-28-29-51-30-31-52-37-34(40)32(38)33(39)35(53-37)36(41)42/h32-35,37-40H,2-31H2,1H3,(H,41,42)

>  <InChiKey>
DSHZXIDHCXVIIC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H72O16

>  <Major_Isotope_Mass>
772.482036

>  <ALogP>
-6.3882

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01490

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JEGXGVPVHUDCKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H64O10/c1-2-3-4-5-6-7-8-9-10-11-12-14-33-16-18-35-20-22-37-24-26-39-28-30-41-31-29-40-27-25-38-23-21-36-19-17-34-15-13-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
JEGXGVPVHUDCKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
596.4499

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.507 0.0 0.0 0
M  V30 2 O 36.007 -0.866 0.0 0
M  V30 3 O 35.007 0.866 0.0 0
M  V30 4 O 34.641 -0.5 0.0 0
M  V30 5 O 36.373 0.4999 0.0 0
M  V30 6 C 33.7749 0.0 0.0 0
M  V30 7 C 32.9089 -0.5 0.0 0
M  V30 8 O 32.0429 0.0 0.0 0
M  V30 9 C 31.1769 -0.5 0.0 0
M  V30 10 C 30.3108 0.0 0.0 0
M  V30 11 O 29.4448 -0.5 0.0 0
M  V30 12 C 28.5788 0.0 0.0 0
M  V30 13 C 27.7128 -0.5 0.0 0
M  V30 14 O 26.8467 0.0 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 C 25.1147 0.0 0.0 0
M  V30 17 O 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 O 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekSPKH@HDLBNEK@lfico`@cIICdddddddddddddddddddejjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01491

>  <Molecule Name 2>
BTM01491

>  <InChI>
InChI=1S/C31H64O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-35-14-15-36-16-17-37-18-19-38-20-21-39-22-23-40-24-25-41-26-27-42-28-29-43-30-31-44-45(32,33)34/h2-31H2,1H3,(H,32,33,34)

>  <InChiKey>
CBIMCCAGIVDGKB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H64O13S

>  <Major_Isotope_Mass>
676.406763

>  <ALogP>
-4.7923

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01491

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JEGXGVPVHUDCKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C31H64O10/c1-2-3-4-5-6-7-8-9-10-11-12-14-33-16-18-35-20-22-37-24-26-39-28-30-41-31-29-40-27-25-38-23-21-36-19-17-34-15-13-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
JEGXGVPVHUDCKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
596.4499

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 O 25.1147 0.9999 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 O 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 O 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 O 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 O 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPG@@@DBNIMKG@lficolbfbTTrVaRRRRRRRRRRRRRPbcUUUTuUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01492

>  <Molecule Name 2>
BTM01492

>  <InChI>
InChI=1S/C30H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-37-13-14-38-15-16-39-17-18-40-19-20-41-21-22-42-23-24(31)43-30-27(34)25(32)26(33)28(44-30)29(35)36/h25-28,30,32-34H,2-23H2,1H3,(H,35,36)

>  <InChiKey>
SAIBWVVNYXVJKF-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCCCCCCCCCCC)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H56O14

>  <Major_Isotope_Mass>
640.367006

>  <ALogP>
-5.8695

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01492

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMGPXNLURUJJPZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCCCCCCCCCCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-13-14-28-15-16-29-17-18-30-19-20-31-21-22-32-23-24(25)26/h2-23H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
OMGPXNLURUJJPZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3349

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 42.8682 0.0 0.0 0
M  V30 2 C 41.5692 -0.75 0.0 0
M  V30 3 O 41.5692 -2.2499 0.0 0
M  V30 4 C 40.2701 0.0 0.0 0
M  V30 5 N 38.9711 -0.75 0.0 0
M  V30 6 C 37.6721 0.0 0.0 0
M  V30 7 O 37.6721 1.4999 0.0 0
M  V30 8 C 36.373 -0.75 0.0 0
M  V30 9 O 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 C 32.4759 0.0 0.0 0
M  V30 12 O 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 C 28.5788 -0.75 0.0 0
M  V30 15 O 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 O 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 O 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\XI@@B@DFAMGHbndfumUUUUUUUUUjfjjjjjjjjj`@@ !B_`BH@m\BuwwW?Gx@uwwW@m]}upKW_]\BuwwW?M]}upKW_]\BuwwW@m]}u?sW_]\BuwwW@m]}upKW_]_|uwwW@m]}upKW_P

>  <Molecule Name>
BTM01493

>  <Molecule Name 2>
BTM01493

>  <InChI>
InChI=1S/C26H51NO9/c1-2-3-4-5-6-7-8-9-10-11-12-31-13-14-32-15-16-33-17-18-34-19-20-35-21-22-36-24-25(28)27-23-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)

>  <InChiKey>
QDQQUVIQOPFKAF-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCCCCCCCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H51NO9

>  <Major_Isotope_Mass>
521.356382

>  <ALogP>
-4.9039

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01493

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMGPXNLURUJJPZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCCCCCCCCCCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-27-13-14-28-15-16-29-17-18-30-19-20-31-21-22-32-23-24(25)26/h2-23H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
OMGPXNLURUJJPZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3349

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 O 6.9282 2.4999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O 8.6602 -1.5 0.0 0
M  V30 19 O 9.5262 0.0 0.0 0
M  V30 20 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HXktTyRYVUemYtyjZjfjZ`HIZ` !B_e?HoU\}R@JW@kx@rCuWOT`B_e~H?I\B_dCHOT`}UsuW@d`BR@H

>  <Molecule Name>
BTM01494

>  <Molecule Name 2>
BTM01494

>  <InChI>
InChI=1S/C12H16O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h2-5,7-10,12,14-16H,1H3,(H,17,18)/b3-2+,5-4+

>  <InChiKey>
VDCPQZZSGQQVSZ-MQQKCMAXSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)/C=C/C=C/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O8

>  <Major_Isotope_Mass>
288.084517

>  <ALogP>
-0.7736

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01494

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

>  <Precursor_SMILE>
O=C(O)/C=C/C=C/C

>  <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

>  <Precursor_InChIKey>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

>  <Precursor_Major_Isotope_Mass>
112.0524

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 N 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 7.7942 0.0 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvL@D@YrJIIJHmSSLBES@ !B_`CW@h`BuwvH_]\Bb@I~@M]}bGvH@`

>  <Molecule Name>
BTM01495

>  <Molecule Name 2>
BTM01495

>  <InChI>
InChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+

>  <InChiKey>
NRJHPYHCLIMQOK-MQQKCMAXSA-N

>  <SMILES>
O=C(/C=C/C=C/C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO3

>  <Major_Isotope_Mass>
169.073893

>  <ALogP>
0.192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01495

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

>  <Precursor_SMILE>
O=C(O)/C=C/C=C/C

>  <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+

>  <Precursor_InChIKey>
WSWCOQWTEOXDQX-MQQKCMAXSA-N

>  <Precursor_Major_Isotope_Mass>
112.0524

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 58 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 43.3012 -0.4999 0.0 0
M  V30 2 C 42.4352 0.0 0.0 0
M  V30 3 O 42.4352 1.0 0.0 0
M  V30 4 C 41.5692 -0.4999 0.0 0
M  V30 5 O 40.7031 0.0 0.0 0
M  V30 6 C 41.5692 -1.5 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 42.4352 -2.0 0.0 0
M  V30 9 C 40.7031 -1.9999 0.0 0
M  V30 10 O 38.9711 0.0 0.0 0
M  V30 11 C 39.8371 -1.4999 0.0 0
M  V30 12 O 40.7031 -2.9999 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 38.9711 -1.9999 0.0 0
M  V30 15 C 37.239 0.0 0.0 0
M  V30 16 O 36.373 -0.5 0.0 0
M  V30 17 C 35.507 0.0 0.0 0
M  V30 18 C 34.641 -0.5 0.0 0
M  V30 19 O 33.7749 0.0 0.0 0
M  V30 20 C 32.9089 -0.5 0.0 0
M  V30 21 C 32.0429 0.0 0.0 0
M  V30 22 O 31.1769 -0.5 0.0 0
M  V30 23 C 30.3108 0.0 0.0 0
M  V30 24 C 29.4448 -0.5 0.0 0
M  V30 25 O 28.5788 0.0 0.0 0
M  V30 26 C 27.7128 -0.5 0.0 0
M  V30 27 C 26.8467 0.0 0.0 0
M  V30 28 O 25.9807 -0.5 0.0 0
M  V30 29 C 25.1147 0.0 0.0 0
M  V30 30 C 24.2487 -0.5 0.0 0
M  V30 31 O 23.3826 0.0 0.0 0
M  V30 32 C 22.5166 -0.5 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 O 20.7846 -0.5 0.0 0
M  V30 35 C 19.9185 0.0 0.0 0
M  V30 36 C 19.0525 -0.5 0.0 0
M  V30 37 O 18.1865 0.0 0.0 0
M  V30 38 C 17.3205 -0.5 0.0 0
M  V30 39 C 16.4544 0.0 0.0 0
M  V30 40 O 15.5884 -0.5 0.0 0
M  V30 41 C 14.7224 0.0 0.0 0
M  V30 42 C 13.8564 -0.5 0.0 0
M  V30 43 O 12.9903 0.0 0.0 0
M  V30 44 C 12.1243 -0.5 0.0 0
M  V30 45 C 11.2583 0.0 0.0 0
M  V30 46 C 10.3923 -0.5 0.0 0
M  V30 47 C 9.5262 0.0 0.0 0
M  V30 48 C 8.6602 -0.5 0.0 0
M  V30 49 C 7.7942 0.0 0.0 0
M  V30 50 C 6.9282 -0.5 0.0 0
M  V30 51 C 6.0621 0.0 0.0 0
M  V30 52 C 5.1961 -0.5 0.0 0
M  V30 53 C 4.3301 0.0 0.0 0
M  V30 54 C 3.4641 -0.5 0.0 0
M  V30 55 C 2.598 0.0 0.0 0
M  V30 56 C 1.732 -0.5 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeupH`@@DBNIMKODjamghR^UTfyYm_UUUUUUUUUUUUUUDTZjjjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01496

>  <Molecule Name 2>
BTM01496

>  <InChI>
InChI=1S/C41H80O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-47-16-17-48-18-19-49-20-21-50-22-23-51-24-25-52-26-27-53-28-29-54-30-31-55-32-33-56-34-35-57-41-38(44)36(42)37(43)39(58-41)40(45)46/h36-39,41-44H,2-35H2,1H3,(H,45,46)

>  <InChiKey>
ARHZVUYSEIGVKG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H80O17

>  <Major_Isotope_Mass>
844.539551

>  <ALogP>
-7.0951

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01496

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCSOIBQGXANNMD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-37-18-20-39-22-24-41-26-28-43-30-32-45-34-35-46-33-31-44-29-27-42-25-23-40-21-19-38-17-15-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
GCSOIBQGXANNMD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
668.5074

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 39.8371 -0.5 0.0 0
M  V30 2 O 39.3371 -1.366 0.0 0
M  V30 3 O 40.3371 0.366 0.0 0
M  V30 4 O 38.9711 0.0 0.0 0
M  V30 5 O 40.7031 -0.9999 0.0 0
M  V30 6 C 38.1051 -0.5 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 36.373 -0.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 C 34.641 -0.5 0.0 0
M  V30 11 O 33.7749 0.0 0.0 0
M  V30 12 C 32.9089 -0.5 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 31.1769 -0.5 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 C 29.4448 -0.5 0.0 0
M  V30 17 O 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 C 26.8467 0.0 0.0 0
M  V30 20 O 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 C 24.2487 -0.5 0.0 0
M  V30 23 O 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 O 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 C 19.0525 -0.5 0.0 0
M  V30 29 O 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 C 16.4544 0.0 0.0 0
M  V30 32 O 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 C 13.8564 -0.5 0.0 0
M  V30 35 O 12.9903 0.0 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 C 11.2583 0.0 0.0 0
M  V30 38 C 10.3923 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 8.6602 -0.5 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 0.0 0.0 0
M  V30 44 C 5.1961 -0.5 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edxpGH@HDLBNEK@lficodP@cIICddddddddddddddddddddddmUUUUUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01497

>  <Molecule Name 2>
BTM01497

>  <InChI>
InChI=1S/C35H72O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39-16-17-40-18-19-41-20-21-42-22-23-43-24-25-44-26-27-45-28-29-46-30-31-47-32-33-48-34-35-49-50(36,37)38/h2-35H2,1H3,(H,36,37,38)

>  <InChiKey>
APVFQDVBZPLWJO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H72O14S

>  <Major_Isotope_Mass>
748.464278

>  <ALogP>
-5.4992

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01497

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCSOIBQGXANNMD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-37-18-20-39-22-24-41-26-28-43-30-32-45-34-35-46-33-31-44-29-27-42-25-23-40-21-19-38-17-15-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
GCSOIBQGXANNMD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
668.5074

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 6.9999 0.0 0
M  V30 2 C 7.7942 6.0 0.0 0
M  V30 3 O 6.9282 5.4999 0.0 0
M  V30 4 C 8.6602 5.5 0.0 0
M  V30 5 O 8.6602 4.5 0.0 0
M  V30 6 C 9.5262 6.0 0.0 0
M  V30 7 C 9.5262 4.0 0.0 0
M  V30 8 O 9.5262 7.0 0.0 0
M  V30 9 C 10.3923 5.5 0.0 0
M  V30 10 O 9.5262 3.0 0.0 0
M  V30 11 C 10.3923 4.5 0.0 0
M  V30 12 O 11.2583 6.0 0.0 0
M  V30 13 C 8.6602 2.5 0.0 0
M  V30 14 O 11.2583 4.0 0.0 0
M  V30 15 C 8.6602 1.5 0.0 0 CFG=1
M  V30 16 O 7.7942 0.9999 0.0 0
M  V30 17 C 9.5262 1.0 0.0 0 CFG=1
M  V30 18 C 7.7942 0.0 0.0 0 CFG=1
M  V30 19 O 10.3923 1.5 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0 CFG=1
M  V30 21 O 6.9282 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0 CFG=1
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 O 8.6602 -1.4999 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPC@@@DBNIMKODbfadfyYm_efu}UQELjfjjjjjjjjjjjGHEHieJh@@ !Be{u~Wu\B_hBWo]_|oe?W@gy@e{vWoT`BUpI~PD`BepJ~@E^}?hAH`i^BUpKHoWy@R@KHoT`BrKuH@lb}R@H

>  <Molecule Name>
BTM01498

>  <Molecule Name 2>
BTM01498

>  <InChI>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-8-29-19-15(25)12(22)11(21)10(31-19)9-30-20-16(26)13(23)14(24)17(32-20)18(27)28/h10-17,19-26H,2-9H2,1H3,(H,27,28)/t10-,11-,12+,13?,14?,15-,16?,17?,19-,20?/m1/s1

>  <InChiKey>
YVHXIHIZVYXSLT-TWMJMAESSA-N

>  <SMILES>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O12

>  <Major_Isotope_Mass>
468.220677

>  <ALogP>
-5.517

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01498

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <Precursor_InChIKey>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_Major_Isotope_Mass>
292.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 5.4999 0.0 0
M  V30 2 C 8.6602 4.4999 0.0 0
M  V30 3 O 7.7942 3.9999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 O 9.5262 2.9999 0.0 0
M  V30 6 C 10.3923 4.5 0.0 0
M  V30 7 C 10.3923 2.5 0.0 0
M  V30 8 O 10.3923 5.5 0.0 0
M  V30 9 C 11.2583 4.0 0.0 0
M  V30 10 O 10.3923 1.5 0.0 0
M  V30 11 C 11.2583 3.0 0.0 0
M  V30 12 O 12.1243 4.5 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0 CFG=1
M  V30 14 O 12.1243 2.5 0.0 0
M  V30 15 C 8.6602 1.5 0.0 0 CFG=2
M  V30 16 C 9.5262 0.0 0.0 0 CFG=2
M  V30 17 O 8.6602 2.5 0.0 0
M  V30 18 C 7.7942 0.9999 0.0 0 CFG=1
M  V30 19 O 8.6602 -0.4999 0.0 0
M  V30 20 C 10.3923 -0.4999 0.0 0
M  V30 21 O 6.9282 1.4999 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0 CFG=1
M  V30 23 O 11.2583 0.0 0.0 0
M  V30 24 O 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPC@@@DBNIMK@dbfndfyYm^ynUUQEDjfjjjjjjjjjjjCHxoEEJh@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|bOsW_[z@_c|w_M_|b@KWo[z@bGuW_C\}UwpwOU]|MsuW_C\}Uwp

>  <Molecule Name>
BTM01499

>  <Molecule Name 2>
BTM01499

>  <InChI>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-8-29-19-15(26)13(24)16(10(9-21)30-19)31-20-14(25)11(22)12(23)17(32-20)18(27)28/h10-17,19-26H,2-9H2,1H3,(H,27,28)/t10-,11?,12?,13-,14?,15-,16-,17?,19-,20?/m1/s1

>  <InChiKey>
LEBDVKVIAUGYRS-CPTPPQECSA-N

>  <SMILES>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O12

>  <Major_Isotope_Mass>
468.220677

>  <ALogP>
-5.517

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01499

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <Precursor_InChIKey>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_Major_Isotope_Mass>
292.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 2.9999 0.0 0
M  V30 2 C 12.1243 2.4999 0.0 0
M  V30 3 O 12.1243 1.4999 0.0 0
M  V30 4 C 11.2583 2.9999 0.0 0
M  V30 5 O 10.3923 2.4999 0.0 0
M  V30 6 C 11.2583 3.9999 0.0 0
M  V30 7 C 9.5262 2.9999 0.0 0
M  V30 8 O 12.1243 4.4999 0.0 0
M  V30 9 C 10.3923 4.4999 0.0 0
M  V30 10 O 8.6602 2.5 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 O 10.3923 5.4999 0.0 0
M  V30 13 C 8.6602 1.5 0.0 0 CFG=2
M  V30 14 O 8.6602 4.5 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0 CFG=1
M  V30 16 C 9.5262 1.0 0.0 0 CFG=2
M  V30 17 O 6.9282 1.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0 CFG=1
M  V30 19 O 10.3923 1.5 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0 CFG=2
M  V30 21 O 8.6602 -0.5 0.0 0
M  V30 22 O 6.9282 -0.5 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 O 11.2583 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPC@@@DBNIMK@dbjadfyYm^yn}]UQELbfjjjjjjjjjjjCDyOEELd@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_d@H@g{_odCHoU\}rKtAOt`B?e?H_U\}R@KH_T`BrGuH@la}R@H

>  <Molecule Name>
BTM01500

>  <Molecule Name 2>
BTM01500

>  <InChI>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-8-29-19-15(26)16(11(22)10(9-21)30-19)31-20-14(25)12(23)13(24)17(32-20)18(27)28/h10-17,19-26H,2-9H2,1H3,(H,27,28)/t10-,11-,12?,13?,14?,15-,16+,17?,19-,20?/m1/s1

>  <InChiKey>
BWFHJWQBZLCEEX-KHIWRZLHSA-N

>  <SMILES>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O12

>  <Major_Isotope_Mass>
468.220677

>  <ALogP>
-5.517

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01500

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <Precursor_InChIKey>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_Major_Isotope_Mass>
292.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 8.25 0.0 0
M  V30 2 C 12.9903 6.75 0.0 0
M  V30 3 O 14.2894 6.0 0.0 0
M  V30 4 C 11.6913 6.0 0.0 0
M  V30 5 O 11.6913 4.5 0.0 0
M  V30 6 C 10.3923 6.7499 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 O 10.3923 8.25 0.0 0
M  V30 9 C 9.0932 5.9999 0.0 0
M  V30 10 O 10.3923 2.25 0.0 0
M  V30 11 C 9.0932 4.4999 0.0 0
M  V30 12 O 7.7942 6.7499 0.0 0
M  V30 13 C 11.6913 1.5 0.0 0 CFG=1
M  V30 14 O 7.7942 3.7499 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0 CFG=1
M  V30 16 C 12.9903 2.25 0.0 0 CFG=1
M  V30 17 O 12.9903 -0.75 0.0 0
M  V30 18 O 10.3923 -0.75 0.0 0
M  V30 19 O 12.9903 3.75 0.0 0
M  V30 20 C 14.2894 1.5 0.0 0 CFG=1
M  V30 21 C 14.2894 0.0 0.0 0 CFG=1
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 15.5884 2.25 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 O 16.8874 0.0 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPC@@@DBNIMK@hdfidfyYm^yeuwUQELbfjjjjjjjjjjjCHyOIeBh@@ !B_e}HoU^}UpI~W}^}RCuW_Y_|_e}~Wwy@U{vW@``Bo`AWOTb}_hAH@i_|ROq~PE\}R@JW?E\}e?qWOY_|Ust

>  <Molecule Name>
BTM01501

>  <Molecule Name 2>
BTM01501

>  <InChI>
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-8-29-20-17(13(24)11(22)10(9-21)30-20)32-19-15(26)12(23)14(25)16(31-19)18(27)28/h10-17,19-26H,2-9H2,1H3,(H,27,28)/t10-,11-,12?,13+,14?,15?,16?,17-,19?,20-/m1/s1

>  <InChiKey>
SEKUQHXMSGXFMS-QHZNRPMOSA-N

>  <SMILES>
[C@H]1(OCCCCCCCC)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O12

>  <Major_Isotope_Mass>
468.220677

>  <ALogP>
-5.517

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01501

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <Precursor_InChIKey>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_Major_Isotope_Mass>
292.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 4.0 0.0 0
M  V30 2 O 10.5262 4.0 0.0 0
M  V30 3 O 8.5262 4.0 0.0 0
M  V30 4 O 9.5262 3.0 0.0 0
M  V30 5 O 9.5262 5.0 0.0 0
M  V30 6 C 8.6602 2.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0 CFG=1
M  V30 8 O 7.7942 0.9999 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0 CFG=1
M  V30 10 C 7.7942 0.0 0.0 0 CFG=1
M  V30 11 O 10.3923 1.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0 CFG=1
M  V30 13 O 6.9282 -0.5 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0 CFG=1
M  V30 15 O 10.3923 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 8.6602 -1.4999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAJ@HHpSbcNB@HrRPyQJJYKYIIZlmUUUUUUUQdEISTm@@ !BwrfUxGx?BGpwoWx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01502

>  <Molecule Name 2>
BTM01502

>  <InChI>
InChI=1S/C14H28O9S/c1-2-3-4-5-6-7-8-21-14-13(17)12(16)11(15)10(23-14)9-22-24(18,19)20/h10-17H,2-9H2,1H3,(H,18,19,20)/t10-,11-,12+,13-,14-/m1/s1

>  <InChiKey>
MJQMOUYIHKAJAI-RKQHYHRCSA-N

>  <SMILES>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H28O9S

>  <Major_Isotope_Mass>
372.145403

>  <ALogP>
-3.9211

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01502

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_SMILE>
[C@H]1(OCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO

>  <Precursor_InChI>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

>  <Precursor_InChIKey>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

>  <Precursor_Major_Isotope_Mass>
292.1885

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 42.4352 2.9999 0.0 0
M  V30 2 C 41.5692 2.5 0.0 0
M  V30 3 O 40.7031 3.0 0.0 0
M  V30 4 C 41.5692 1.4999 0.0 0
M  V30 5 O 40.7031 1.0 0.0 0
M  V30 6 C 42.4352 0.9999 0.0 0
M  V30 7 C 40.7031 0.0 0.0 0
M  V30 8 O 43.3012 1.4999 0.0 0
M  V30 9 C 42.4352 0.0 0.0 0
M  V30 10 O 39.8371 -0.5 0.0 0
M  V30 11 C 41.5692 -0.4999 0.0 0
M  V30 12 O 43.3012 -0.5 0.0 0
M  V30 13 C 38.9711 0.0 0.0 0
M  V30 14 O 41.5692 -1.5 0.0 0
M  V30 15 C 38.1051 -0.5 0.0 0
M  V30 16 O 37.239 0.0 0.0 0
M  V30 17 C 36.373 -0.5 0.0 0
M  V30 18 C 35.507 0.0 0.0 0
M  V30 19 O 34.641 -0.5 0.0 0
M  V30 20 C 33.7749 0.0 0.0 0
M  V30 21 C 32.9089 -0.5 0.0 0
M  V30 22 O 32.0429 0.0 0.0 0
M  V30 23 C 31.1769 -0.5 0.0 0
M  V30 24 C 30.3108 0.0 0.0 0
M  V30 25 O 29.4448 -0.5 0.0 0
M  V30 26 C 28.5788 0.0 0.0 0
M  V30 27 C 27.7128 -0.5 0.0 0
M  V30 28 O 26.8467 0.0 0.0 0
M  V30 29 C 25.9807 -0.5 0.0 0
M  V30 30 C 25.1147 0.0 0.0 0
M  V30 31 O 24.2487 -0.5 0.0 0
M  V30 32 C 23.3826 0.0 0.0 0
M  V30 33 C 22.5166 -0.5 0.0 0
M  V30 34 O 21.6506 0.0 0.0 0
M  V30 35 C 20.7846 -0.5 0.0 0
M  V30 36 C 19.9185 0.0 0.0 0
M  V30 37 O 19.0525 -0.5 0.0 0
M  V30 38 C 18.1865 0.0 0.0 0
M  V30 39 C 17.3205 -0.5 0.0 0
M  V30 40 O 16.4544 0.0 0.0 0
M  V30 41 C 15.5884 -0.5 0.0 0
M  V30 42 C 14.7224 0.0 0.0 0
M  V30 43 O 13.8564 -0.5 0.0 0
M  V30 44 C 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 O 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 C 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pD`@@DBNIMKODjamghR^U[TfyYm_UUUUUUUUUUUUUUQEFjjjjjjjjjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01503

>  <Molecule Name 2>
BTM01503

>  <InChI>
InChI=1S/C41H80O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-47-14-15-48-16-17-49-18-19-50-20-21-51-22-23-52-24-25-53-26-27-54-28-29-55-30-31-56-32-33-57-34-35-58-41-38(44)36(42)37(43)39(59-41)40(45)46/h36-39,41-44H,2-35H2,1H3,(H,45,46)

>  <InChiKey>
MDFIKONMGRYOAG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H80O18

>  <Major_Isotope_Mass>
860.534466

>  <ALogP>
-6.65

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01503

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDGFGDRHKNYSER-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O12/c1-2-3-4-5-6-7-8-9-10-11-12-14-37-16-18-39-20-22-41-24-26-43-28-30-45-32-34-47-35-33-46-31-29-44-27-25-42-23-21-40-19-17-38-15-13-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
RDGFGDRHKNYSER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
684.5023

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 40.7031 0.0 0.0 0
M  V30 2 O 41.2031 -0.866 0.0 0
M  V30 3 O 40.2031 0.866 0.0 0
M  V30 4 O 39.8371 -0.5 0.0 0
M  V30 5 O 41.5692 0.4999 0.0 0
M  V30 6 C 38.9711 0.0 0.0 0
M  V30 7 C 38.1051 -0.5 0.0 0
M  V30 8 O 37.239 0.0 0.0 0
M  V30 9 C 36.373 -0.5 0.0 0
M  V30 10 C 35.507 0.0 0.0 0
M  V30 11 O 34.641 -0.5 0.0 0
M  V30 12 C 33.7749 0.0 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 32.0429 0.0 0.0 0
M  V30 15 C 31.1769 -0.5 0.0 0
M  V30 16 C 30.3108 0.0 0.0 0
M  V30 17 O 29.4448 -0.5 0.0 0
M  V30 18 C 28.5788 0.0 0.0 0
M  V30 19 C 27.7128 -0.5 0.0 0
M  V30 20 O 26.8467 0.0 0.0 0
M  V30 21 C 25.9807 -0.5 0.0 0
M  V30 22 C 25.1147 0.0 0.0 0
M  V30 23 O 24.2487 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 22.5166 -0.5 0.0 0
M  V30 26 O 21.6506 0.0 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 19.0525 -0.5 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 C 17.3205 -0.5 0.0 0
M  V30 32 O 16.4544 0.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 C 14.7224 0.0 0.0 0
M  V30 35 O 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 C 12.1243 -0.5 0.0 0
M  V30 38 O 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltpOH@HDLBNEK@lficodZP@cIICddddddddddddddddddddddejjjjjjjjjjjjjjjj@@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01504

>  <Molecule Name 2>
BTM01504

>  <InChI>
InChI=1S/C35H72O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-39-14-15-40-16-17-41-18-19-42-20-21-43-22-23-44-24-25-45-26-27-46-28-29-47-30-31-48-32-33-49-34-35-50-51(36,37)38/h2-35H2,1H3,(H,36,37,38)

>  <InChiKey>
CQZOPQGONJYKPA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H72O15S

>  <Major_Isotope_Mass>
764.459193

>  <ALogP>
-5.0541

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01504

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDGFGDRHKNYSER-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C35H72O12/c1-2-3-4-5-6-7-8-9-10-11-12-14-37-16-18-39-20-22-41-24-26-43-28-30-45-32-34-47-35-33-46-31-29-44-27-25-42-23-21-40-19-17-38-15-13-36/h36H,2-35H2,1H3

>  <Precursor_InChIKey>
RDGFGDRHKNYSER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
684.5023

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 11.6913 1.4999 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 12.9903 2.25 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 O 12.9903 3.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwaH@O@PSdmVRuInV[WvYuuTRfjjjjjZjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwsW_C\}_`CW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01505

>  <Molecule Name 2>
BTM01505

>  <InChI>
InChI=1S/C19H35NO9/c1-2-3-4-5-6-7-8-13(22)20(9-11-21)10-12-28-19-16(25)14(23)15(24)17(29-19)18(26)27/h14-17,19,21,23-25H,2-12H2,1H3,(H,26,27)

>  <InChiKey>
CSEFAEFGZZBZQC-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H35NO9

>  <Major_Isotope_Mass>
421.231182

>  <ALogP>
-4.7956

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01505

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WODYOUWSWYOPBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-13(17)14(9-11-15)10-12-16/h15-16H,2-12H2,1H3

>  <Precursor_InChIKey>
WODYOUWSWYOPBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
245.199

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 N 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 O 6.9282 -1.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 8.6602 1.5 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 O 8.6602 2.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje`r@NPQ`bg@BLddNRbbrVRRVjjZjjh@@ !BmGos^x`BupJH_X`BbGvH@gx?_`BH_]]}b@I~Oxa}bOrH_X`BbGvH@`

>  <Molecule Name>
BTM01506

>  <Molecule Name 2>
BTM01506

>  <InChI>
InChI=1S/C13H27NO6S/c1-2-3-4-5-6-7-8-13(16)14(9-11-15)10-12-20-21(17,18)19/h15H,2-12H2,1H3,(H,17,18,19)

>  <InChiKey>
ONHUBMKVKFKSMV-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOS(O)(=O)=O)CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H27NO6S

>  <Major_Isotope_Mass>
325.155909

>  <ALogP>
-3.1997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01506

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WODYOUWSWYOPBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-13(17)14(9-11-15)10-12-16/h15-16H,2-12H2,1H3

>  <Precursor_InChIKey>
WODYOUWSWYOPBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
245.199

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 O 3.4641 -3.5 0.0 0
M  V30 16 O 5.1961 -3.5 0.0 0
M  V30 17 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@H@@HYJsoARYVv[YTYjZjjZ`@@ !Bb@I~@Ha}u?q~O{]}_hCW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM01507

>  <Molecule Name 2>
BTM01507

>  <InChI>
InChI=1S/C9H12O8/c1-2-3(10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h2,4-7,9,11-13H,1H2,(H,14,15)

>  <InChiKey>
RCNKTPQKJSPNRB-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C=C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O8

>  <Major_Isotope_Mass>
248.053217

>  <ALogP>
-1.4412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01507

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIXOWILDQLNWCW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=C

>  <Precursor_InChI>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

>  <Precursor_InChIKey>
NIXOWILDQLNWCW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
72.02112

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFL@DCaRYWfif@@ !B_g~w?_C}mwsp_K]}_g~w_@

>  <Molecule Name>
BTM01508

>  <Molecule Name 2>
BTM01508

>  <InChI>
InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)

>  <InChiKey>
LZCXCXDOGAEFQX-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C=C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H7NO3

>  <Major_Isotope_Mass>
129.042593

>  <ALogP>
-0.4756

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01508

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIXOWILDQLNWCW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=C

>  <Precursor_InChI>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

>  <Precursor_InChIKey>
NIXOWILDQLNWCW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
72.02112

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.1051 -0.4999 0.0 0
M  V30 2 C 37.239 0.0 0.0 0
M  V30 3 O 37.239 1.0 0.0 0
M  V30 4 C 36.373 -0.4999 0.0 0
M  V30 5 O 35.507 0.0 0.0 0
M  V30 6 C 36.373 -1.5 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 37.239 -2.0 0.0 0
M  V30 9 C 35.507 -1.9999 0.0 0
M  V30 10 O 33.7749 0.0 0.0 0
M  V30 11 C 34.641 -1.4999 0.0 0
M  V30 12 O 35.507 -2.9999 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 33.7749 -1.9999 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 O 31.1769 -0.5 0.0 0
M  V30 17 C 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 O 28.5788 0.0 0.0 0
M  V30 20 C 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 O 25.9807 -0.5 0.0 0
M  V30 23 C 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 O 23.3826 0.0 0.0 0
M  V30 26 C 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 O 20.7846 -0.5 0.0 0
M  V30 29 C 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 C 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 O 15.5884 -0.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 O 12.9903 0.0 0.0 0
M  V30 38 C 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 9.5262 0.0 0.0 0
M  V30 42 C 8.6602 -0.5 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 5.1961 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 C 3.4641 -0.5 0.0 0
M  V30 49 C 2.598 0.0 0.0 0
M  V30 50 C 1.732 -0.5 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebrpO@@@DBNIMKODjamghRTfyYm_UUUUUUUUUUUUDTZjjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01509

>  <Molecule Name 2>
BTM01509

>  <InChI>
InChI=1S/C37H72O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-43-16-17-44-18-19-45-20-21-46-22-23-47-24-25-48-26-27-49-28-29-50-30-31-51-37-34(40)32(38)33(39)35(52-37)36(41)42/h32-35,37-40H,2-31H2,1H3,(H,41,42)

>  <InChiKey>
NHCMFVOFZBINKW-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H72O15

>  <Major_Isotope_Mass>
756.487122

>  <ALogP>
-6.8333

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01509

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXZCOTWFAODTIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C31H64O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-33-18-20-35-22-24-37-26-28-39-30-31-40-29-27-38-25-23-36-21-19-34-17-15-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
TXZCOTWFAODTIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
580.455

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 34.641 -0.5 0.0 0
M  V30 2 O 34.141 -1.366 0.0 0
M  V30 3 O 35.141 0.366 0.0 0
M  V30 4 O 33.7749 0.0 0.0 0
M  V30 5 O 35.507 -0.9999 0.0 0
M  V30 6 C 32.9089 -0.5 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 31.1769 -0.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 C 29.4448 -0.5 0.0 0
M  V30 11 O 28.5788 0.0 0.0 0
M  V30 12 C 27.7128 -0.5 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 25.9807 -0.5 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 O 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 O 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 O 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 O 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec]PCH@HDLBNEK@lfic`@cIICdddddddddddddddddddmUUUUUUUUUUUUU@@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01510

>  <Molecule Name 2>
BTM01510

>  <InChI>
InChI=1S/C31H64O12S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-35-16-17-36-18-19-37-20-21-38-22-23-39-24-25-40-26-27-41-28-29-42-30-31-43-44(32,33)34/h2-31H2,1H3,(H,32,33,34)

>  <InChiKey>
CLDWEXZZFCESSQ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H64O12S

>  <Major_Isotope_Mass>
660.411848

>  <ALogP>
-5.2374

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01510

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXZCOTWFAODTIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C31H64O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-33-18-20-35-22-24-37-26-28-39-30-31-40-29-27-38-25-23-36-21-19-34-17-15-32/h32H,2-31H2,1H3

>  <Precursor_InChIKey>
TXZCOTWFAODTIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
580.455

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkAR[efu{qJZjjjjj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_P

>  <Molecule Name>
BTM01511

>  <Molecule Name 2>
BTM01511

>  <InChI>
InChI=1S/C10H18O8/c1-4(3-16-2)17-10-7(13)5(11)6(12)8(18-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)

>  <InChiKey>
WNWJVTRWDODSSV-UHFFFAOYSA-N

>  <SMILES>
O(C(COC)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8

>  <Major_Isotope_Mass>
266.100168

>  <ALogP>
-2.1443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01511

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXJGSRGQADJSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC)C

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
ARXJGSRGQADJSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBD@cIIChlmUUET@@ !Bu@^KA?A|mwsp__A|_g?p?_A|

>  <Molecule Name>
BTM01512

>  <Molecule Name 2>
BTM01512

>  <InChI>
InChI=1S/C4H10O5S/c1-4(3-8-2)9-10(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)

>  <InChiKey>
OTJBFMWZNNEQEW-UHFFFAOYSA-N

>  <SMILES>
O(C(COC)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S

>  <Major_Isotope_Mass>
170.024894

>  <ALogP>
-0.5484

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01512

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXJGSRGQADJSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(COC)C

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
ARXJGSRGQADJSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 O 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PI@@@DBNIMKODdfyYm_UUUUUUQEFjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01513

>  <Molecule Name 2>
BTM01513

>  <InChI>
InChI=1S/C26H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32-17-18-33-19-20-34-26-23(29)21(27)22(28)24(35-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
MHJVZACEEGLMLT-UHFFFAOYSA-N

>  <SMILES>
C(COCCOC1OC(C(O)=O)C(C(C1O)O)O)OCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O9

>  <Major_Isotope_Mass>
506.345483

>  <ALogP>
-6.3359

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01513

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMSBTWLFBGNKON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCO)OCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20-23-18-16-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
NMSBTWLFBGNKON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@r@HHpSb`AFRRGIIIIIIIIIIKUUUUUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01514

>  <Molecule Name 2>
BTM01514

>  <InChI>
InChI=1S/C20H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-18-25-19-20-26-27(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
GYIFHEVPCLAVCQ-UHFFFAOYSA-N

>  <SMILES>
C(COCCOS(O)(=O)=O)OCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O6S

>  <Major_Isotope_Mass>
410.27021

>  <ALogP>
-4.74

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01514

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMSBTWLFBGNKON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCO)OCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20-23-18-16-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
NMSBTWLFBGNKON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 N 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 O 14.2894 1.5 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkw`H@O@PSdmVbdwKMkzvjjjISUUUUTuUUU@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@I~PLb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01515

>  <Molecule Name 2>
BTM01515

>  <InChI>
InChI=1S/C20H37NO8/c1-2-3-4-5-6-7-8-9-10-11-14(22)21-12-13-28-20-17(25)15(23)16(24)18(29-20)19(26)27/h15-18,20,23-25H,2-13H2,1H3,(H,21,22)(H,26,27)

>  <InChiKey>
USGFIXDIOOALJL-UHFFFAOYSA-N

>  <SMILES>
C(CC(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO8

>  <Major_Isotope_Mass>
419.251917

>  <ALogP>
-5.2225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01515

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(NCCO)=O)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

>  <Precursor_InChIKey>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
243.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjeaR@NPQ`d`AFRRGIJYIIIIKUTuUUT@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM01516

>  <Molecule Name 2>
BTM01516

>  <InChI>
InChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20-21(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)

>  <InChiKey>
GFGUQCUVKOEAKT-UHFFFAOYSA-N

>  <SMILES>
C(CC(NCCOS(O)(=O)=O)=O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H29NO5S

>  <Major_Isotope_Mass>
323.176644

>  <ALogP>
-3.6266

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01516

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(NCCO)=O)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17)

>  <Precursor_InChIKey>
QZXSMBBFBXPQHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
243.2198

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 N 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 11.2583 1.0 0.0 0
M  V30 19 O 10.3923 -1.5 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 12.1243 1.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 O 12.1243 2.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXXI@@O@DBNIMKDfdfyYm_YgWUUTQQjjjjjfjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}_`CW?C\}uwpwO]]|MswW_C\}u?pwOP

>  <Molecule Name>
BTM01517

>  <Molecule Name 2>
BTM01517

>  <InChI>
InChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-17(26)24(13-15-25)14-16-32-23-20(29)18(27)19(28)21(33-23)22(30)31/h18-21,23,25,27-29H,2-16H2,1H3,(H,30,31)

>  <InChiKey>
MRDDMJASXJYCIH-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCC)=O)CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H43NO9

>  <Major_Isotope_Mass>
477.293782

>  <ALogP>
-5.9476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01517

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNIFNHHDIHBOSW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)18(13-15-19)14-16-20/h19-20H,2-16H2,1H3

>  <Precursor_InChIKey>
GNIFNHHDIHBOSW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
301.2616

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.0836 0.0 0.0 0
M  V30 2 O 22.8336 -1.299 0.0 0
M  V30 3 O 21.3336 1.299 0.0 0
M  V30 4 O 20.7846 -0.75 0.0 0
M  V30 5 O 23.3826 0.7499 0.0 0
M  V30 6 C 19.4855 0.0 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 N 16.8874 0.0 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 C 16.8874 1.5 0.0 0
M  V30 11 O 15.5884 -2.25 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 18.1865 2.25 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 O 18.1865 3.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic`r@NPQ`bg@BLddNRbbrVRRRRVjjZjjjj@@ !B|wbt^M]}bGwW@m]}u?sW_Wx@_c?W@hc|uwvH_]_|uwwW@m]}u?sW_]\BuwwW?M]}

>  <Molecule Name>
BTM01518

>  <Molecule Name 2>
BTM01518

>  <InChI>
InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-17(20)18(13-15-19)14-16-24-25(21,22)23/h19H,2-16H2,1H3,(H,21,22,23)

>  <InChiKey>
XVDUDUGBYVTEND-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C(CCCCCCCCCCCC)=O)CCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H35NO6S

>  <Major_Isotope_Mass>
381.218509

>  <ALogP>
-4.3517

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01518

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNIFNHHDIHBOSW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C(CCCCCCCCCCCC)=O)CCO

>  <Precursor_InChI>
InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17(21)18(13-15-19)14-16-20/h19-20H,2-16H2,1H3

>  <Precursor_InChIKey>
GNIFNHHDIHBOSW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
301.2616

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 30.3108 3.0 0.0 0
M  V30 2 C 29.4448 2.4999 0.0 0
M  V30 3 O 28.5788 2.9999 0.0 0
M  V30 4 C 29.4448 1.5 0.0 0
M  V30 5 O 28.5788 0.9999 0.0 0
M  V30 6 C 30.3108 1.0 0.0 0
M  V30 7 C 28.5788 0.0 0.0 0
M  V30 8 O 31.1769 1.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 O 27.7128 -0.5 0.0 0
M  V30 11 C 29.4448 -0.5 0.0 0
M  V30 12 O 31.1769 -0.4999 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 29.4448 -1.4999 0.0 0
M  V30 15 C 25.9807 -0.5 0.0 0
M  V30 16 O 25.1147 0.0 0.0 0
M  V30 17 C 24.2487 -0.5 0.0 0
M  V30 18 C 23.3826 0.0 0.0 0
M  V30 19 O 22.5166 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 O 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 O 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PC@@@DBNIMKODjamdfyYm_UUUUUUUUUTQQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01519

>  <Molecule Name 2>
BTM01519

>  <InChI>
InChI=1S/C33H64O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39-18-19-40-20-21-41-22-23-42-24-25-43-26-27-44-33-30(36)28(34)29(35)31(45-33)32(37)38/h28-31,33-36H,2-27H2,1H3,(H,37,38)

>  <InChiKey>
SSTHXORXIBFKRC-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H64O12

>  <Major_Isotope_Mass>
652.439777

>  <ALogP>
-7.0166

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01519

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZOWNRUGDRFOQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20-22-31-24-26-33-27-25-32-23-21-30-19-17-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
IZOWNRUGDRFOQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
476.4076

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 0.0 0.0 0
M  V30 2 O 29.0788 -0.866 0.0 0
M  V30 3 O 28.0788 0.866 0.0 0
M  V30 4 O 27.7128 -0.5 0.0 0
M  V30 5 O 29.4448 0.5 0.0 0
M  V30 6 C 26.8467 0.0 0.0 0
M  V30 7 C 25.9807 -0.5 0.0 0
M  V30 8 O 25.1147 0.0 0.0 0
M  V30 9 C 24.2487 -0.5 0.0 0
M  V30 10 C 23.3826 0.0 0.0 0
M  V30 11 O 22.5166 -0.5 0.0 0
M  V30 12 C 21.6506 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 19.9185 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 O 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 O 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPIH@HDLBNEK@l`@cIICdddddddddddddddejjjjjjjjjjj`@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01520

>  <Molecule Name 2>
BTM01520

>  <InChI>
InChI=1S/C27H56O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-18-19-32-20-21-33-22-23-34-24-25-35-26-27-36-37(28,29)30/h2-27H2,1H3,(H,28,29,30)

>  <InChiKey>
SLZWUVIBBLEMGM-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H56O9S

>  <Major_Isotope_Mass>
556.364504

>  <ALogP>
-5.4207

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01520

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZOWNRUGDRFOQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C27H56O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29-20-22-31-24-26-33-27-25-32-23-21-30-19-17-28/h28H,2-27H2,1H3

>  <Precursor_InChIKey>
IZOWNRUGDRFOQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
476.4076

>  <Dataset Name>
EIUBASURF_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 N 0.866 3.9999 0.0 0 CHG=1
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPIBBJuYpRu[tDPJHUKnrJJIJIPqJFYQLeGLDEESUUMD@@ !BupI~@M^}b@KW@m_|bKu~@M^}u{u~Ox`BupI~Oxa}_`BH_Wx?b@JH@m^}bKvHoP

>  <Molecule Name>
BTM01521

>  <Molecule Name 2>
BTM01521

>  <InChI>
InChI=1S/C12H12Cl2N2O8/c13-4-1-3(16(22)23)2-5(14)6(4)15-11-9(19)7(17)8(18)10(24-11)12(20)21/h1-2,7-11,15,17-19H,(H,20,21)

>  <InChiKey>
LEUJUJGHBRRNPA-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)NC2OC(C(O)C(O)C2O)C(O)=O)Cl)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2N2O8

>  <Major_Isotope_Mass>
381.997071

>  <ALogP>
1.5055

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01521

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <Precursor_InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9649

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 Cl 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 N 5.1961 1.5 0.0 0 CHG=1
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 6.0621 1.0 0.0 0
M  V30 15 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}LQBW[\H`XaY_lbbbRbTLZXHJIf@@ !BbGu~Oxc|uwvH_Xa}upI~Ox`BbOq~@M]}bKu~@@

>  <Molecule Name>
BTM01522

>  <Molecule Name 2>
BTM01522

>  <InChI>
InChI=1S/C8H6Cl2N2O3/c1-4(13)11-8-6(9)2-5(12(14)15)3-7(8)10/h2-3H,1H3,(H,11,13)

>  <InChiKey>
LLGBQJPFOBDFTB-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C(=C1)Cl)NC(=O)C)Cl)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H6Cl2N2O3

>  <Major_Isotope_Mass>
247.975547

>  <ALogP>
2.974

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01522

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <Precursor_InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9649

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 N 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 N 7.7942 3.75 0.0 0 CHG=1
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0 CHG=-1
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PZALDBMOLckGDbemgo`Ha`HDbMI\{HhhihdUEBhildhiYqIMUUTuSMUMSH@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?b@I~Oxb}u{vHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM01523

>  <Molecule Name 2>
BTM01523

>  <InChI>
InChI=1S/C16H21Cl2N5O8S/c17-6-3-9(23(30)31)14(12(18)13(6)20)32-5-8(15(27)21-4-11(25)26)22-10(24)2-1-7(19)16(28)29/h3,6-8,14H,1-2,4-5,19-20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
SDUQXPXASVMCMF-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C=1C(C(=C(C(C1)Cl)N)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21Cl2N5O8S

>  <Major_Isotope_Mass>
513.048789

>  <ALogP>
-1.7017

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01523

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]

>  <Precursor_InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9649

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 N 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 15.5884 -0.5 0.0 0
M  V30 10 O 14.7224 -1.9999 0.0 0
M  V30 11 N 12.9903 -2.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 O 15.5884 -1.5 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 C 12.9903 -3.0 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 12.1243 -3.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 O 11.2583 -3.0 0.0 0
M  V30 22 O 12.1243 -4.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 18.1865 0.9999 0.0 0
M  V30 25 C 19.0525 -0.5 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 O 19.9185 0.0 0.0 0
M  V30 28 O 19.0525 -1.4999 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edX\FH@JENiCBjem`@cIDeDeDieddheChbdeUUSSUUMUMUT@@@ !BbOsW?Ha}uwvH?Gx?u?rH_Xa}uwwW_Wx?bOq~O}_|bGwW_]]}bOsW?Gx?u?q~@Ha}uwu~Oxc|u?sW_]_|uwwW?M]}

>  <Molecule Name>
BTM01524

>  <Molecule Name 2>
BTM01524

>  <InChI>
InChI=1S/C24H45N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-34-18-20(23(31)26-17-22(29)30)27-21(28)15-14-19(25)24(32)33/h19-20H,2-18,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
NDAQWHUQODDQMU-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N3O6S

>  <Major_Isotope_Mass>
503.302907

>  <ALogP>
-6.0592

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01524

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNHWYOLIEJIAMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)Cl

>  <Precursor_InChI>
InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3

>  <Precursor_InChIKey>
RNHWYOLIEJIAMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.1957

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 O 0.0 -1.4999 0.0 0
M  V30 16 C 0.866 -2.9999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 O 1.732 -3.4999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 O 0.0 -4.4999 0.0 0
M  V30 23 O -1.732 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 25 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 11 14
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HDzMV}GdTRbTRRLrbfTRkIJuAPLUUTtP@@ !B_c~H_]^}b@KW?Gx?bGu~@M^}u{vH@m_|_c~woWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM01525

>  <Molecule Name 2>
BTM01525

>  <InChI>
InChI=1S/C16H18O9/c1-2-7-23-15(22)8-5-3-4-6-9(8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h2-6,10-13,16-19H,1,7H2,(H,20,21)

>  <InChiKey>
ZEPQAWQWFXAVAY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1C(OCC=C)=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O9

>  <Major_Isotope_Mass>
354.095082

>  <ALogP>
0.2419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01525

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYKBLDCLPBWOOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1C(OCC=C)=O)O

>  <Precursor_InChI>
InChI=1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2

>  <Precursor_InChIKey>
YYKBLDCLPBWOOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -3.4999 0.0 0
M  V30 2 C 19.9185 -2.9999 0.0 0
M  V30 3 O 19.0525 -3.4999 0.0 0
M  V30 4 C 19.9185 -1.9999 0.0 0
M  V30 5 O 19.0525 -1.4999 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -2.0 0.0 0
M  V30 9 C 20.7846 -0.4999 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.9185 0.0 0.0 0
M  V30 12 O 21.6506 0.0 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0 CFG=1
M  V30 14 O 19.9185 1.0 0.0 0
M  V30 15 C 17.3205 -1.4999 0.0 0 CFG=1
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 18.1295 -2.0877 0.0 0
M  V30 18 C 16.5114 -2.0877 0.0 0 CFG=2
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 17.8205 -3.0388 0.0 0
M  V30 21 O 15.5604 -1.7787 0.0 0
M  V30 22 C 16.8205 -3.0388 0.0 0 CFG=2
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 16.2327 -3.8478 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.9282 -1.4999 0.0 0
M  V30 36 C 6.0621 -2.0 0.0 0
M  V30 37 C 6.0621 -3.0 0.0 0
M  V30 38 C 5.1961 -3.5 0.0 0
M  V30 39 C 5.1961 -4.5 0.0 0
M  V30 40 C 4.3301 -5.0 0.0 0
M  V30 41 C 4.3301 -6.0 0.0 0
M  V30 42 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 19 23
M  V30 23 1 22 24 CFG=3
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbnalbfbTTrVfbRbJaRRRRRRRPbfUSUUUUUUUMUUMUUTPYGIDje@B` !BRpQjXE|YYV~KAM~YZfC_zVUobpQK~EP{Wqe@IfUoTm@Dru|Y@MDqOpc|YV}PSUP{Wqee[u|YYV}_FVUoWqee[u|YRpQ_FTlDWqeKAE|YRpQ_FP

>  <Molecule Name>
BTM01526

>  <Molecule Name 2>
BTM01526

>  <InChI>
InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-19-21(27-23(33)20(31)18-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h9-10,20-21,23-28,30-31,33-36H,2-8,11-19H2,1H3,(H,37,38)/b10-9-/t20-,21+,23+,24?,25?,26?,27+,28?,30?/m0/s1

>  <InChiKey>
GGHYOYRQTHVOHN-AQHSPKIKSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H52O12

>  <Major_Isotope_Mass>
604.345877

>  <ALogP>
-5.5521

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01526

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.4729 4.2566 0.0 0
M  V30 2 C 22.4784 4.1521 0.0 0
M  V30 3 O 21.8906 4.9611 0.0 0
M  V30 4 C 22.0717 3.2385 0.0 0
M  V30 5 O 21.0772 3.134 0.0 0
M  V30 6 C 22.6595 2.4295 0.0 0
M  V30 7 C 20.6704 2.2205 0.0 0
M  V30 8 O 23.654 2.534 0.0 0
M  V30 9 C 22.2527 1.516 0.0 0
M  V30 10 O 19.6759 2.1159 0.0 0
M  V30 11 C 21.2582 1.4114 0.0 0
M  V30 12 O 22.8405 0.707 0.0 0
M  V30 13 C 19.2692 1.2024 0.0 0 CFG=2
M  V30 14 O 20.8515 0.4979 0.0 0
M  V30 15 C 18.291 0.9945 0.0 0 CFG=1
M  V30 16 C 19.7692 0.3364 0.0 0
M  V30 17 O 17.5479 1.6636 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0 CFG=2
M  V30 19 O 19.1 -0.4067 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.9282 -1.4999 0.0 0
M  V30 36 C 6.0621 -2.0 0.0 0
M  V30 37 C 6.0621 -3.0 0.0 0
M  V30 38 C 5.1961 -3.5 0.0 0
M  V30 39 C 5.1961 -4.5 0.0 0
M  V30 40 C 4.3301 -5.0 0.0 0
M  V30 41 C 4.3301 -6.0 0.0 0
M  V30 42 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 18 19 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfadfyYm^y~umUUUUTQRIIjjjjjjjfjjfjjjHLSdbVR`AP !BDyc_L]KP`@xSfIIPwsGRTHBNDy`SfBpgtm@@_jUoKAcj[y`SXJVDUBZ_XJTfg}mKXJTfgvBeIi}`iRZ_XJTfgvBeaEQ`iXQTXJVDUFBeaEQ`iP

>  <Molecule Name>
BTM01527

>  <Molecule Name 2>
BTM01527

>  <InChI>
InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-18-20(31)27-23(33)21(19-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h9-10,20-21,23-28,30-31,33-36H,2-8,11-19H2,1H3,(H,37,38)/b10-9-/t20-,21+,23-,24?,25?,26?,27-,28?,30?/m1/s1

>  <InChiKey>
HTRLMYLNVBTZAS-XXXULSSMSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H52O12

>  <Major_Isotope_Mass>
604.345877

>  <ALogP>
-5.5521

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01527

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.6474 -0.9736 0.0 0
M  V30 2 C 22.6963 -0.6646 0.0 0
M  V30 3 O 22.4884 0.3134 0.0 0
M  V30 4 C 21.9532 -1.3337 0.0 0
M  V30 5 O 21.0021 -1.0247 0.0 0
M  V30 6 C 22.1611 -2.3119 0.0 0
M  V30 7 C 20.259 -1.6939 0.0 0
M  V30 8 O 23.1122 -2.6209 0.0 0
M  V30 9 C 21.418 -2.981 0.0 0
M  V30 10 O 19.3079 -1.3848 0.0 0
M  V30 11 C 20.4669 -2.672 0.0 0
M  V30 12 O 21.6259 -3.9592 0.0 0
M  V30 13 C 19.1 -0.4067 0.0 0 CFG=1
M  V30 14 O 19.7238 -3.3411 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0 CFG=2
M  V30 16 C 19.7692 0.3364 0.0 0 CFG=1
M  V30 17 O 18.291 0.9945 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 19 O 20.7637 0.2318 0.0 0
M  V30 20 C 19.2692 1.2024 0.0 0
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.9282 -1.4999 0.0 0
M  V30 36 C 6.0621 -2.0 0.0 0
M  V30 37 C 6.0621 -3.0 0.0 0
M  V30 38 C 5.1961 -3.5 0.0 0
M  V30 39 C 5.1961 -4.5 0.0 0
M  V30 40 C 4.3301 -5.0 0.0 0
M  V30 41 C 4.3301 -6.0 0.0 0
M  V30 42 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 17 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfalbfbTTrVfbfeRfRRRRRRRPb`VSUUUUUUUMUUMUUTPYGEyHe@B` !BtS|XDx}MIrsQw|}MzAMOsR\lt]?QOpx@ctt{e@c|TmA_FUAMfTAe[tlDWqeKAFi`WqeKAE|YRpQ_FTlDWqeKAE|YYV}_FVUoWqee[u|YYV}_FP

>  <Molecule Name>
BTM01528

>  <Molecule Name 2>
BTM01528

>  <InChI>
InChI=1S/C30H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-18-20(31)26-27(21(32)19-40-26)41-30-25(36)23(34)24(35)28(42-30)29(37)38/h9-10,20-21,23-28,30-32,34-36H,2-8,11-19H2,1H3,(H,37,38)/b10-9-/t20-,21+,23?,24?,25?,26-,27-,28?,30?/m1/s1

>  <InChiKey>
BWVSLEMHFNEWPZ-JJYUTBFBSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H52O12

>  <Major_Isotope_Mass>
604.345877

>  <ALogP>
-5.5521

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01528

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=1
M  V30 7 C 17.3205 -1.4999 0.0 0 CFG=1
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 O 18.1295 -2.0877 0.0 0
M  V30 10 C 16.5114 -2.0877 0.0 0 CFG=2
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 17.8205 -3.0388 0.0 0
M  V30 13 O 15.5604 -1.7787 0.0 0
M  V30 14 C 16.8205 -3.0388 0.0 0 CFG=2
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 16.2327 -3.8478 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.9282 -1.4999 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 6.0621 -3.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 C 5.1961 -4.5 0.0 0
M  V30 32 C 4.3301 -5.0 0.0 0
M  V30 33 C 4.3301 -6.0 0.0 0
M  V30 34 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 11 15
M  V30 15 1 14 16 CFG=3
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECO@`@cIIChhdhbhTddddddeiXmUUUTuUTuUUDTQbRJqPCH !B@Exv`F?jIi?[Rv?jIi?GDzU`XJWGKBpXOwxfgqLXvtm`iRZ_XJTfgvBeIi}`iRZ_XJVDUFBeaEQ`iXQTXJVDUFBe

>  <Molecule Name>
BTM01529

>  <Molecule Name 2>
BTM01529

>  <InChI>
InChI=1S/C24H44O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-19-21(33-34(28,29)30)24-23(27)20(25)18-32-24/h9-10,20-21,23-25,27H,2-8,11-19H2,1H3,(H,28,29,30)/b10-9-/t20-,21+,23+,24+/m0/s1

>  <InChiKey>
KGAPKPQCNNLEBM-AAZCQSIUSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](OS(O)(=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9S

>  <Major_Isotope_Mass>
508.270604

>  <ALogP>
-3.9562

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01529

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.6704 2.2205 0.0 0
M  V30 2 O 20.7749 1.2259 0.0 0
M  V30 3 O 20.5659 3.215 0.0 0
M  V30 4 O 19.6759 2.1159 0.0 0
M  V30 5 O 21.6649 2.325 0.0 0
M  V30 6 C 19.2692 1.2024 0.0 0 CFG=2
M  V30 7 C 18.291 0.9945 0.0 0 CFG=1
M  V30 8 C 19.7692 0.3364 0.0 0
M  V30 9 O 17.5479 1.6636 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0 CFG=2
M  V30 11 O 19.1 -0.4067 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.9282 -1.4999 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 6.0621 -3.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 C 5.1961 -4.5 0.0 0
M  V30 32 C 4.3301 -5.0 0.0 0
M  V30 33 C 4.3301 -6.0 0.0 0
M  V30 34 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 10 11 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhmididddddddeHhmUUUTuUTuUUDTIbRKQPCH !Bvn?w[XBNDq`lIpA~iV|lFNiofAM`iXQTIi}`iRZ_vtm`iRZ_XJTfgvBeIi}`iRZ_XJVDUFBeaEQ`iXQTXJVDUFBe

>  <Molecule Name>
BTM01530

>  <Molecule Name 2>
BTM01530

>  <InChI>
InChI=1S/C24H44O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-18-20(25)24-23(27)21(19-32-24)33-34(28,29)30/h9-10,20-21,23-25,27H,2-8,11-19H2,1H3,(H,28,29,30)/b10-9-/t20-,21+,23-,24-/m1/s1

>  <InChiKey>
MPVRMHQXVFLICC-ANOHMWSOSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1O)OS(O)(=O)=O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9S

>  <Major_Isotope_Mass>
508.270604

>  <ALogP>
-3.9562

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01530

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.7558 2.6418 0.0 0
M  V30 2 O 18.7339 2.4338 0.0 0
M  V30 3 O 16.7776 2.8497 0.0 0
M  V30 4 O 17.5479 1.6636 0.0 0
M  V30 5 O 17.9637 3.6199 0.0 0
M  V30 6 C 18.291 0.9945 0.0 0 CFG=1
M  V30 7 C 18.1865 0.0 0.0 0 CFG=2
M  V30 8 C 19.2692 1.2024 0.0 0 CFG=1
M  V30 9 O 19.1 -0.4067 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 11 O 19.6759 2.1159 0.0 0
M  V30 12 C 19.7692 0.3364 0.0 0
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.9282 -1.4999 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 6.0621 -3.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 C 5.1961 -4.5 0.0 0
M  V30 32 C 4.3301 -5.0 0.0 0
M  V30 33 C 4.3301 -6.0 0.0 0
M  V30 34 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhiiTiddddddddIhmUUUTuUTuUUDTQa\RQPCH !BxP@`~mJOwxxSI~ioOw{GDvBeDqbe[xQTIi}`iRZ_vtm`iRZ_XJTfgvBeIi}`iRZ_XJVDUFBeaEQ`iXQTXJVDUFBe

>  <Molecule Name>
BTM01531

>  <Molecule Name 2>
BTM01531

>  <InChI>
InChI=1S/C24H44O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)31-18-20(25)23-24(21(26)19-32-23)33-34(28,29)30/h9-10,20-21,23-26H,2-8,11-19H2,1H3,(H,28,29,30)/b10-9-/t20-,21+,23-,24-/m1/s1

>  <InChiKey>
RZRMJIBQNMADCG-ANOHMWSOSA-N

>  <SMILES>
[C@@H]1(OC[C@@H]([C@H]1OS(O)(=O)=O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9S

>  <Major_Isotope_Mass>
508.270604

>  <ALogP>
-3.9562

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01531

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_SMILE>
[C@@H]1(OC[C@@H]([C@H]1O)O)[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1

>  <Precursor_InChIKey>
NWGKJDSIEKMTRX-AAZCQSIUSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 5.1961 1.5 0.0 0 CHG=1
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O 6.0621 1.0 0.0 0
M  V30 14 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 O -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 1.5 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 Cl -0.866 -2.9999 0.0 0
M  V30 23 O -1.732 2.5 0.0 0
M  V30 24 C -2.598 1.0 0.0 0
M  V30 25 C -2.598 3.0 0.0 0
M  V30 26 O -2.598 0.0 0.0 0
M  V30 27 C -3.4641 1.5 0.0 0
M  V30 28 C -2.598 4.0 0.0 0
M  V30 29 C -3.4641 2.5 0.0 0
M  V30 30 O -4.3301 1.0 0.0 0
M  V30 31 O -1.732 4.5 0.0 0
M  V30 32 O -3.4641 4.5 0.0 0
M  V30 33 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 19 21
M  V30 35 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\TEDDBIECK@fikgo`PHbjHdfslbbbRRffabRRaTTrbXDRJVN``bY``bjjihH@@ !BbGu~Oxc|u{vH_Xa}u?rH@h`B_`CWoXa}_`CW?Gx?_`CWo]^}u?q~Owx?m{u~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM01532

>  <Molecule Name 2>
BTM01532

>  <InChI>
InChI=1S/C19H16Cl2N2O10/c20-7-1-4-12(32-19-15(26)13(24)14(25)16(33-19)18(28)29)9(5-7)17(27)22-11-3-2-8(23(30)31)6-10(11)21/h1-6,13-16,19,24-26H,(H,22,27)(H,28,29)

>  <InChiKey>
BHLWUMWLEYEZMT-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=C(C=CC(=C1)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)NC3=CC=C(C=C3Cl)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16Cl2N2O10

>  <Major_Isotope_Mass>
502.0182

>  <ALogP>
2.6232

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01532

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RJMUSRYZPJIFPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

>  <Precursor_InChIKey>
RJMUSRYZPJIFPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
325.9861

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 0.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 7.7942 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 10.3923 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 8.6602 -3.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqr@EAWKrQsO\@QdbdRbtRrbtqRTTlmFjhJ`fFjfi`@@ !Bu?rH?M^}mGcs^Hb}u?q~OyTPbOq~O}^}u{vHo]^}bKu~Owx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM01533

>  <Molecule Name 2>
BTM01533

>  <InChI>
InChI=1S/C19H27N3O7S/c1-19(11-23,12-5-3-2-4-6-12)30-10-14(17(27)21-9-16(25)26)22-15(24)8-7-13(20)18(28)29/h2-6,13-14,23H,7-11,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
XXEDDOGYMDDYSJ-UHFFFAOYSA-N

>  <SMILES>
CC(CO)(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27N3O7S

>  <Major_Isotope_Mass>
441.156971

>  <ALogP>
-1.286

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01533

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRXPNWXSFCODDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(CO1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C9H10O/c1-9(7-10-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3

>  <Precursor_InChIKey>
MRXPNWXSFCODDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.4999 -1.366 0.0 0
M  V30 22 C -0.866 -0.9999 0.0 0
M  V30 23 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HIrVkNrJZIQSIZEQZPRfjjjijjj@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy_rKuH@oR{\{l

>  <Molecule Name>
BTM01534

>  <Molecule Name 2>
BTM01534

>  <InChI>
InChI=1S/C15H26O8/c1-7(6-15(2,3)4)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7,9-12,14,17-19H,5-6H2,1-4H3,(H,20,21)

>  <InChiKey>
PLULZWSTRJYLKK-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC(C)(C)C)C)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
0.0036

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01534

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OILUAKBAMVLXGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC(C)(C)C)C)(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)

>  <Precursor_InChIKey>
OILUAKBAMVLXGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0 CFG=2
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 0.4999 -1.366 0.0 0
M  V30 14 C -0.866 -0.9999 0.0 0
M  V30 15 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 9 8
M  V30 9 1 9 10
M  V30 10 1 9 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^L@BAFR[Vv^fjZjj`Z@@ !B_g~w__A}|Osp_Wy?|Osp__C|_g?p__C|u@^KAp

>  <Molecule Name>
BTM01535

>  <Molecule Name 2>
BTM01535

>  <InChI>
InChI=1S/C11H21NO3/c1-8(6-11(2,3)4)5-9(13)12-7-10(14)15/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)

>  <InChiKey>
RMHCEWWVPRHZMD-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC(C)(C)C)C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO3

>  <Major_Isotope_Mass>
215.152144

>  <ALogP>
0.9692

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01535

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OILUAKBAMVLXGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC(C)(C)C)C)(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)

>  <Precursor_InChIKey>
OILUAKBAMVLXGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVk^R[efu~uTRfjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01536

>  <Molecule Name 2>
BTM01536

>  <InChI>
InChI=1S/C14H26O8/c1-2-3-4-5-6-8(15)7-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h8-12,14-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
BZHCOOJBDYMTDI-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-3.9928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01536

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)O)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 6.9282 1.5 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 O 7.7942 1.0 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 C 4.3301 3.0 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 3.4641 4.5 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkAR[efu{]TRfjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwsW_C\}uwpwO]]|

>  <Molecule Name>
BTM01537

>  <Molecule Name 2>
BTM01537

>  <InChI>
InChI=1S/C14H26O8/c1-2-3-4-5-6-8(7-15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h8-12,14-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
SUSWPFFMZSBLST-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-3.9928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01537

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)O)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBx@cIICeLddmUUUPq@@ !BmGos^x`BupJH_X`B_`BH_Xc|bGvH?Ha}bOp

>  <Molecule Name>
BTM01538

>  <Molecule Name 2>
BTM01538

>  <InChI>
InChI=1S/C8H18O5S/c1-2-3-4-5-6-8(9)7-13-14(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)

>  <InChiKey>
BNUXFTOPZPZJMF-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
-2.3969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01538

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)O)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBD@cIICheddmUUUQU@@ !Bu@^KA{]||Grw_Wy?mwsp?[]}mwrw_[]|mwt

>  <Molecule Name>
BTM01539

>  <Molecule Name 2>
BTM01539

>  <InChI>
InChI=1S/C8H18O5S/c1-2-3-4-5-6-8(7-9)13-14(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)

>  <InChiKey>
XVLIZDAFUTYSNB-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
-2.3969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01539

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)O)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
AEIJTFQOBWATKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -3.4999 0.0 0
M  V30 2 C 14.7224 -2.9999 0.0 0
M  V30 3 O 13.8564 -3.4999 0.0 0
M  V30 4 C 14.7224 -1.9999 0.0 0
M  V30 5 O 13.8564 -1.5 0.0 0
M  V30 6 C 15.5884 -1.4999 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 16.4544 -2.0 0.0 0
M  V30 9 C 15.5884 -0.5 0.0 0
M  V30 10 O 12.9903 0.0 0.0 0
M  V30 11 C 14.7224 0.0 0.0 0
M  V30 12 O 16.4544 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 O 14.7224 1.0 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 12.1243 -1.4999 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 12.9903 -1.9999 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoAp@@HIrVkIMrsZ}kjjjheMUUUUUUUUU@@@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKuWOT`BrKuH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01540

>  <Molecule Name 2>
BTM01540

>  <InChI>
InChI=1S/C23H44O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(4-2)29-23-20(26)18(24)19(25)21(30-23)22(27)28/h17-21,23-26H,3-16H2,1-2H3,(H,27,28)

>  <InChiKey>
BEQCAWLXYQKDRD-UHFFFAOYSA-N

>  <SMILES>
CCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O7

>  <Major_Isotope_Mass>
432.308704

>  <ALogP>
-6.0848

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01540

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXAJGVDKFLODX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(O)CCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h17-18H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RPXAJGVDKFLODX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2766

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0 CFG=2
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 12.1243 -1.4999 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 11.2583 -1.9999 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffu@R@HHpP@QddatRVRRRRRVjjjjjjaR`@ !BmGos^}\Bb@I~@M\Bb@KWoXb}upKWo]\Bu{wW@m^}u?sWo]\Bu{wW?M^}

>  <Molecule Name>
BTM01541

>  <Molecule Name 2>
BTM01541

>  <InChI>
InChI=1S/C17H36O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(4-2)21-22(18,19)20/h17H,3-16H2,1-2H3,(H,18,19,20)

>  <InChiKey>
KBHIZEPOSNBYGA-UHFFFAOYSA-N

>  <SMILES>
CCC(OS(O)(=O)=O)CCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O4S

>  <Major_Isotope_Mass>
336.233431

>  <ALogP>
-4.4889

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01541

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXAJGVDKFLODX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(O)CCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h17-18H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RPXAJGVDKFLODX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2766

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 10.8923 0.366 0.0 0
M  V30 13 C 11.2583 -1.0 0.0 0
M  V30 14 C 9.8923 -1.366 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 11 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespr@JJ[IqZcf@HrQIQIQRJYiJJVUUTuSUSTp@@ !BuwvH_]_|bOsW_Wx@bGwW?M_|bOrH?KQ{|wm~@M]}_`CW@h`BuwvH_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM01542

>  <Molecule Name 2>
BTM01542

>  <InChI>
InChI=1S/C16H29N3O6S/c1-16(2,3)6-7-26-9-11(14(23)18-8-13(21)22)19-12(20)5-4-10(17)15(24)25/h10-11H,4-9,17H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
OHDNLWJJPNCEMO-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29N3O6S

>  <Major_Isotope_Mass>
391.177707

>  <ALogP>
-0.8427

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01542

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCKOSFYXBAPQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3

>  <Precursor_InChIKey>
XGCKOSFYXBAPQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0705

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.2499 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 10.3923 -5.25 0.0 0
M  V30 29 C 10.3923 -6.75 0.0 0
M  V30 30 C 11.6913 -7.5 0.0 0
M  V30 31 C 12.9903 -6.7499 0.0 0
M  V30 32 C 14.2894 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTttu@XMLr\` !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@gy@R@I~PI\B_dBW@e\}epH

>  <Molecule Name>
BTM01543

>  <Molecule Name 2>
BTM01543

>  <InChI>
InChI=1S/C24H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h3-4,6-7,9-10,19-22,24,26-28H,2,5,8,11-17H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-

>  <InChiKey>
PYAGYLTYJODKQD-PDBXOOCHSA-N

>  <SMILES>
C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H38O8

>  <Major_Isotope_Mass>
454.256668

>  <ALogP>
-1.9001

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01543

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

>  <Precursor_InChIKey>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

>  <Precursor_Major_Isotope_Mass>
278.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.2499 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 9.0932 -4.5 0.0 0
M  V30 20 C 10.3923 -5.25 0.0 0
M  V30 21 C 10.3923 -6.75 0.0 0
M  V30 22 C 11.6913 -7.5 0.0 0
M  V30 23 C 12.9903 -6.7499 0.0 0
M  V30 24 C 14.2894 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjiiihFGLTj@ !B_c?WoXb}b@JH_Wx?bOrH_X`BbGvH@hb}b@JH_X`B_`BH@gx@upI~@M\BuwwW@`

>  <Molecule Name>
BTM01544

>  <Molecule Name 2>
BTM01544

>  <InChI>
InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-

>  <InChiKey>
QYPLHBZIMGVCOV-PDBXOOCHSA-N

>  <SMILES>
C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33NO3

>  <Major_Isotope_Mass>
335.246044

>  <ALogP>
-0.9345

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01544

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

>  <Precursor_InChIKey>
DTOSIQBPPRVQHS-PDBXOOCHSA-N

>  <Precursor_Major_Isotope_Mass>
278.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.1961 1.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 1.732 -1.5 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}[|bTuUUUUUUP@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_U|VUR}~O?M{bGu~Ox`BbGt

>  <Molecule Name>
BTM01545

>  <Molecule Name 2>
BTM01545

>  <InChI>
InChI=1S/C16H30O7/c1-5-9(3)7-8-16(4,6-2)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h9-13,15,17-19H,5-8H2,1-4H3,(H,20,21)

>  <InChiKey>
OUYHWRYSKGYBJU-UHFFFAOYSA-N

>  <SMILES>
CC(CCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-1.7792

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01545

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NPHCXUPGMINOPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCC(C)(O)CC)CC

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3

>  <Precursor_InChIKey>
NPHCXUPGMINOPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 10.3923 -2.2499 0.0 0
M  V30 25 C 9.0932 -3.0 0.0 0
M  V30 26 C 9.0932 -4.5 0.0 0
M  V30 27 C 10.3923 -5.25 0.0 0
M  V30 28 C 10.3923 -6.75 0.0 0
M  V30 29 C 11.6913 -7.5 0.0 0
M  V30 30 C 11.6913 -9.0 0.0 0
M  V30 31 C 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAp@@HIrVkIMrsZ~jjjjjISUUUUUUSSUTAETZ@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@I~PD`B_dBW@gy@epI~PI_|

>  <Molecule Name>
BTM01546

>  <Molecule Name 2>
BTM01546

>  <InChI>
InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-

>  <InChiKey>
UJWQBQZVFWQUPX-HZJYTTRNSA-N

>  <SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O7

>  <Major_Isotope_Mass>
442.293054

>  <ALogP>
-3.1249

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01546

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXNPEDYJTDQORS-HZJYTTRNSA-N

>  <Precursor_SMILE>
CCCCC/C=C\C/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-

>  <Precursor_InChIKey>
JXNPEDYJTDQORS-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
266.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.9282 -1.4999 0.0 0
M  V30 17 C 6.0621 -2.0 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 19 C 6.9282 -3.4999 0.0 0
M  V30 20 C 6.9282 -4.5 0.0 0
M  V30 21 C 7.7942 -4.9999 0.0 0
M  V30 22 C 7.7942 -6.0 0.0 0
M  V30 23 C 8.6602 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@R@HHpP@QddarRRRRRRRRuUUTtuTAEdJ@ !BmGos^x`BupJHoXc|bKvH@hb}bOrHoX`BbKvH?Gx@b@I~@M_|_`CW@gx@u?p

>  <Molecule Name>
BTM01547

>  <Molecule Name 2>
BTM01547

>  <InChI>
InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,19,20,21)/b7-6-,10-9-

>  <InChiKey>
LITCTRNCWQFGCO-HZJYTTRNSA-N

>  <SMILES>
CCCCC/C=C\C/C=C\CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O4S

>  <Major_Isotope_Mass>
346.217781

>  <ALogP>
-1.529

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01547

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JXNPEDYJTDQORS-HZJYTTRNSA-N

>  <Precursor_SMILE>
CCCCC/C=C\C/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9-

>  <Precursor_InChIKey>
JXNPEDYJTDQORS-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
266.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 8.6602 -1.4999 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ}zjjISUUUUUUUT@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01548

>  <Molecule Name 2>
BTM01548

>  <InChI>
InChI=1S/C18H34O7/c1-3-4-5-6-7-8-9-10-11-12(2)24-18-15(21)13(19)14(20)16(25-18)17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)

>  <InChiKey>
CCMKSBQMXBGVJL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-4.6448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01548

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSWSEQPWKOWORN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
XSWSEQPWKOWORN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0 CFG=2
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 8.6602 -1.4999 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddatVRRRRuUUUUBe@@ !Bu@^KA{]||Grw_[]|_g~w_[]|m?vw_K_}mwrw?[]|mwt

>  <Molecule Name>
BTM01549

>  <Molecule Name 2>
BTM01549

>  <InChI>
InChI=1S/C12H26O4S/c1-3-4-5-6-7-8-9-10-11-12(2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

>  <InChiKey>
JGBPUNLTWIBZQO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-3.0489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01549

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSWSEQPWKOWORN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
XSWSEQPWKOWORN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 12.9903 -2.25 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 15.5884 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 16.8875 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 16.8875 1.5 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 10.3923 3.75 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 C 18.1865 2.25 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 11.6913 4.5 0.0 0
M  V30 24 C 19.4855 1.5 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 12.9903 3.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 C 20.7846 2.25 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 20.7846 3.75 0.0 0
M  V30 32 C 21.5345 0.9509 0.0 0
M  V30 33 C 22.2845 2.25 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 36 C 22.0836 4.5 0.0 0
M  V30 37 C 19.4855 4.5 0.0 0
M  V30 38 C 22.0836 6.0 0.0 0
M  V30 39 C 19.4855 6.0 0.0 0
M  V30 40 C 20.7846 6.75 0.0 0
M  V30 41 O 20.7846 8.25 0.0 0
M  V30 42 C 22.0836 9.0 0.0 0
M  V30 43 C 22.0836 10.5 0.0 0
M  V30 44 O 22.8336 11.799 0.0 0
M  V30 45 C 21.3336 11.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 2 38 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 43 45
M  V30 45 1 21 24
M  V30 46 1 39 40
M  V30 47 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek_\EH@AKCfNC@iehTQ]P@cIEDdhlhhidleeDhYMEFedeBnf^]SZjjjXF`hfjjX@JjB@@@ !BACNOE]@jr^|{C@PscqVOEYZ`tBh{CClLtBkfP@PsejBOEPPslJjPBclLtBhDLx|Uej@DLsAJr^|{CB@~oZcf[yZ`cqTBy|JhXGx@woqHHGxBErA~J@HhOP

>  <Molecule Name>
BTM01550

>  <Molecule Name 2>
BTM01550

>  <InChI>
InChI=1S/C31H41N3O10S/c1-31(2,19-3-7-21(8-4-19)42-15-23-16-43-23)20-5-9-22(10-6-20)44-17-24(14-35)45-18-26(29(39)33-13-28(37)38)34-27(36)12-11-25(32)30(40)41/h3-10,23-26,35H,11-18,32H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41)

>  <InChiKey>
VDXNEKVVIYADQE-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H41N3O10S

>  <Major_Isotope_Mass>
647.251266

>  <ALogP>
0.6903

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01550

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4

>  <Precursor_InChI>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

>  <Precursor_InChIKey>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.1674

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.4999 0.0 0
M  V30 9 O 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@h@@DXKSdyKWHhhihkDhieEpWhmSUUUUMT@@ !BRGw~Wx`BMsuH?Wx@RKvH?Gx?u?rwoWz@u?rH?K_|uwu~`Gx@_c?W?M_|

>  <Molecule Name>
BTM01551

>  <Molecule Name 2>
BTM01551

>  <InChI>
InChI=1S/C12H16O10/c1-3-5(13)6(14)4(2-20-3)21-12-9(17)7(15)8(16)10(22-12)11(18)19/h4,7-10,12-13,15-17H,2H2,1H3,(H,18,19)

>  <InChiKey>
GHULICDQXYIMIB-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C)OCC(OC2OC(C(O)=O)C(C(C2O)O)O)C1=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O10

>  <Major_Isotope_Mass>
320.074347

>  <ALogP>
-2.771

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01551

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)OCC(O)C1=O

>  <Precursor_InChI>
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3

>  <Precursor_InChIKey>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0422

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 O -1.299 -2.9999 0.0 0
M  V30 12 O -3.8971 0.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\N`HSBE]@HrRPzJKPjZuTuMQU@@ !B}OlKnu]|B@HwOY]|?m?^@E]]UuuWoHD?Mst

>  <Molecule Name>
BTM01552

>  <Molecule Name 2>
BTM01552

>  <InChI>
InChI=1S/C6H8O7S/c1-3-5(7)6(8)4(2-12-3)13-14(9,10)11/h4,7H,2H2,1H3,(H,9,10,11)

>  <InChiKey>
SZAMVLIERBKZDG-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C)OCC(OS(O)(=O)=O)C1=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O7S

>  <Major_Isotope_Mass>
223.999074

>  <ALogP>
-1.1751

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01552

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)OCC(O)C1=O

>  <Precursor_InChI>
InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3

>  <Precursor_InChIKey>
VOLMSPGWNYJHQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0422

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUUMU@PKP !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01553

>  <Molecule Name 2>
BTM01553

>  <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-6,19-22,24,26-28H,2-4,7-17H2,1H3,(H,29,30)/b6-5+

>  <InChiKey>
MQHVMPJGAJRDNQ-AATRIKPKSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCC/C=C/CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O8

>  <Major_Isotope_Mass>
458.287968

>  <ALogP>
-4.1449

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01553

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDLLSHRIFPDGQB-AATRIKPKSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCC/C=C/CCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+

>  <Precursor_InChIKey>
BDLLSHRIFPDGQB-AATRIKPKSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjjjZhDDp !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM01554

>  <Molecule Name 2>
BTM01554

>  <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h5-6H,2-4,7-18H2,1H3,(H,21,22)(H,23,24)/b6-5+

>  <InChiKey>
ZXSQYWFMZRMJAY-AATRIKPKSA-N

>  <SMILES>
O=C(CCCCCCCCCCC/C=C/CCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO3

>  <Major_Isotope_Mass>
339.277344

>  <ALogP>
-3.1793

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01554

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDLLSHRIFPDGQB-AATRIKPKSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCC/C=C/CCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+

>  <Precursor_InChIKey>
BDLLSHRIFPDGQB-AATRIKPKSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkIr@B\MwFgU[MX@cIEEeDeDieeeEKJZjiijjZf@@ !BupJH@gx@uwvH_]\Bb@I~O}]}bGvH_]]}upI~Ox`B_c?W_Xa}uwvH@m\B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM01555

>  <Molecule Name 2>
BTM01555

>  <InChI>
InChI=1S/C15H26N4O7S/c1-2-3-6-17-15(26)27-8-10(13(23)18-7-12(21)22)19-11(20)5-4-9(16)14(24)25/h9-10H,2-8,16H2,1H3,(H,17,26)(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
PCMVCTLOSFNXIS-UHFFFAOYSA-N

>  <SMILES>
C(CCC)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26N4O7S

>  <Major_Isotope_Mass>
406.15222

>  <ALogP>
-3.2956

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01555

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HNHVTXYLRVGMHD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC)N=C=O

>  <Precursor_InChI>
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

>  <Precursor_InChIKey>
HNHVTXYLRVGMHD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
99.06841

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkAR[efu{uDijjjjji`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Mst

>  <Molecule Name>
BTM01556

>  <Molecule Name 2>
BTM01556

>  <InChI>
InChI=1S/C12H20O8/c1-3-4-18-5-6(2)19-12-9(15)7(13)8(14)10(20-12)11(16)17/h3,6-10,12-15H,1,4-5H2,2H3,(H,16,17)

>  <InChiKey>
UCMPBDSRSHODMH-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)COCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O8

>  <Major_Isotope_Mass>
292.115818

>  <ALogP>
-1.5275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01556

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJNXVNXBZXMHKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COCC=C

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3

>  <Precursor_InChIKey>
CJNXVNXBZXMHKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBD@cIIChldmUULUP@ !Bu@^KA?A|mwsp__A|_g?p__A||Owp_@

>  <Molecule Name>
BTM01557

>  <Molecule Name 2>
BTM01557

>  <InChI>
InChI=1S/C6H12O5S/c1-3-4-10-5-6(2)11-12(7,8)9/h3,6H,1,4-5H2,2H3,(H,7,8,9)

>  <InChiKey>
IJXZOAFLIQIJIR-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)COCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O5S

>  <Major_Isotope_Mass>
196.040544

>  <ALogP>
0.0684

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01557

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJNXVNXBZXMHKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COCC=C

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-4-8-5-6(2)7/h3,6-7H,1,4-5H2,2H3

>  <Precursor_InChIKey>
CJNXVNXBZXMHKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.9282 1.5 0.0 0
M  V30 2 C -6.0621 1.0 0.0 0
M  V30 3 O -5.1961 1.5 0.0 0
M  V30 4 C -6.0621 0.0 0.0 0
M  V30 5 O -5.1961 -0.4999 0.0 0
M  V30 6 C -6.9282 -0.4999 0.0 0
M  V30 7 C -5.1961 -1.4999 0.0 0
M  V30 8 O -7.7942 0.0 0.0 0
M  V30 9 C -6.9282 -1.4999 0.0 0
M  V30 10 O -4.3301 -1.9999 0.0 0
M  V30 11 C -6.0621 -1.9999 0.0 0
M  V30 12 O -7.7942 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 O -6.0621 -2.9999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 -2.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -4.3301 0.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 1.0 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.5 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.866 -1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -1.5 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 7.7942 0.0 0.0 0
M  V30 38 C 6.9282 -1.4999 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 10.3923 -0.5 0.0 0
M  V30 42 C 11.2583 0.0 0.0 0
M  V30 43 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 9 11
M  V30 44 1 19 21
M  V30 45 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em[PA@@@DBNIMKNdfyYm^yf}~]YugVDTRJFfZjjj`Hbjjjjjjjb@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwq~Os]|BGq~@C^}_`@w_C]|M{w_JYW`B{c_JPnxwrgJx@nxwrdKnM|irn@KnM|iB{c_J\k`

>  <Molecule Name>
BTM01558

>  <Molecule Name 2>
BTM01558

>  <InChI>
InChI=1S/C35H58O8/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-35(8)19-17-26-25(7)30(23(5)24(6)31(26)43-35)41-34-29(38)27(36)28(37)32(42-34)33(39)40/h20-22,27-29,32,34,36-38H,9-19H2,1-8H3,(H,39,40)

>  <InChiKey>
HRPYJVSOZWQCCM-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C(=C(C2=C1OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2)C)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H58O8

>  <Major_Isotope_Mass>
606.413169

>  <ALogP>
2.9264

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01558

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVJHHUAWPYXKBD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C(=C(C2=C1OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2)C)O)C

>  <Precursor_InChI>
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

>  <Precursor_InChIKey>
GVJHHUAWPYXKBD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.381

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 16.3385 0.549 0.0 0
M  V30 2 C 15.5885 -0.75 0.0 0
M  V30 3 F 16.8876 -1.5 0.0 0
M  V30 4 F 14.8385 -2.049 0.0 0
M  V30 5 C 14.2895 0.0 0.0 0
M  V30 6 F 15.0395 1.299 0.0 0
M  V30 7 F 13.5395 1.299 0.0 0
M  V30 8 C 12.9904 -0.75 0.0 0
M  V30 9 F 12.2404 -2.049 0.0 0
M  V30 10 F 13.7404 -2.049 0.0 0
M  V30 11 C 11.6914 0.0 0.0 0
M  V30 12 F 12.4414 1.299 0.0 0
M  V30 13 F 10.9414 1.299 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 F 9.6423 -2.049 0.0 0
M  V30 16 F 11.1424 -2.049 0.0 0
M  V30 17 C 9.0933 0.0 0.0 0
M  V30 18 F 9.8433 1.299 0.0 0
M  V30 19 F 8.3433 1.299 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 F 7.0442 -2.049 0.0 0
M  V30 22 F 8.5443 -2.049 0.0 0
M  V30 23 C 6.4952 0.0 0.0 0
M  V30 24 F 7.2452 1.299 0.0 0
M  V30 25 F 5.7452 1.299 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 F 4.4461 -2.049 0.0 0
M  V30 28 F 5.9462 -2.049 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 F 4.6471 1.299 0.0 0
M  V30 31 F 3.1471 1.299 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 2.598 -2.25 0.0 0
M  V30 34 O 1.299 0.0 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 36 O -1.299 0.0 0.0 0
M  V30 37 C 0.0 -2.25 0.0 0
M  V30 38 C -2.598 -0.75 0.0 0
M  V30 39 O 1.299 -3.0 0.0 0
M  V30 40 C -1.299 -3.0 0.0 0
M  V30 41 C -3.8971 0.0 0.0 0
M  V30 42 C -2.598 -2.25 0.0 0
M  V30 43 O -1.299 -4.5 0.0 0
M  V30 44 O -3.8971 1.5 0.0 0
M  V30 45 O -5.1961 -0.75 0.0 0
M  V30 46 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 40 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPAJ`@X\VU]S[PIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPVdMiBzP^dLbdLadLadLadLadLafTRbfTWLmUUUUUUUUUTuUUST@@@ !B]UQDngEx~wz[nkYx]ToD~_E{_wz[nkYx_[_D~_E{~wz[nkYx?[_D~_E{_wz[nkYx_[_D~_E{_wz[nkYx]TmrR?m~]TmrJ?m~]TmuUOTk\do{_om~nGyuRwUK

>  <Molecule Name>
BTM01559

>  <Molecule Name 2>
BTM01559

>  <InChI>
InChI=1S/C17H9F21O8/c18-8(19,7(44)46-6-3(41)1(39)2(40)4(45-6)5(42)43)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h1-4,6,39-41H,(H,42,43)

>  <InChiKey>
LGDKNLMEVAYDSF-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H9F21O8

>  <Major_Isotope_Mass>
739.99621

>  <ALogP>
3.4805

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01559

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

>  <Precursor_InChIKey>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
563.9641

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 18.9367 0.549 0.0 0
M  V30 2 C 18.1867 -0.75 0.0 0
M  V30 3 F 19.4857 -1.5 0.0 0
M  V30 4 F 17.4367 -2.049 0.0 0
M  V30 5 C 16.8876 0.0 0.0 0
M  V30 6 F 17.6376 1.299 0.0 0
M  V30 7 F 16.1376 1.299 0.0 0
M  V30 8 C 15.5886 -0.75 0.0 0
M  V30 9 F 14.8386 -2.049 0.0 0
M  V30 10 F 16.3386 -2.049 0.0 0
M  V30 11 C 14.2895 0.0 0.0 0
M  V30 12 F 15.0395 1.299 0.0 0
M  V30 13 F 13.5395 1.299 0.0 0
M  V30 14 C 12.9905 -0.75 0.0 0
M  V30 15 F 12.2405 -2.049 0.0 0
M  V30 16 F 13.7405 -2.049 0.0 0
M  V30 17 C 11.6914 0.0 0.0 0
M  V30 18 F 12.4414 1.299 0.0 0
M  V30 19 F 10.9414 1.299 0.0 0
M  V30 20 C 10.3924 -0.75 0.0 0
M  V30 21 F 9.6424 -2.049 0.0 0
M  V30 22 F 11.1424 -2.049 0.0 0
M  V30 23 C 9.0933 0.0 0.0 0
M  V30 24 F 9.8433 1.299 0.0 0
M  V30 25 F 8.3433 1.299 0.0 0
M  V30 26 C 7.7943 -0.75 0.0 0
M  V30 27 F 7.0443 -2.049 0.0 0
M  V30 28 F 8.5443 -2.049 0.0 0
M  V30 29 C 6.4952 0.0 0.0 0
M  V30 30 F 7.2452 1.299 0.0 0
M  V30 31 F 5.7452 1.299 0.0 0
M  V30 32 C 5.1962 -0.75 0.0 0
M  V30 33 O 5.1962 -2.25 0.0 0
M  V30 34 N 3.8971 0.0 0.0 0
M  V30 35 C 2.5981 -0.75 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZXLJ`HPRZPIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPVdMiBzP^dLbdLadLadLadLadLafReUUUUUUUUUTuL@@@ !BNew}ZTzCWGy|ZUFCNdI}Yd{\IGx@MUFCB`q}Yd{\WGy|ZUFCB`s}Yd{\IGy|ZUFCB`q}Yd{\IGy|ZUFCNdHEPeq~NdI\_ci]NdH

>  <Molecule Name>
BTM01560

>  <Molecule Name 2>
BTM01560

>  <InChI>
InChI=1S/C13H4F21NO3/c14-4(15,3(38)35-1-2(36)37)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)11(28,29)12(30,31)13(32,33)34/h1H2,(H,35,38)(H,36,37)

>  <InChiKey>
AXUUYKZHLBOVOS-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H4F21NO3

>  <Major_Isotope_Mass>
620.985586

>  <ALogP>
4.4461

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01560

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)

>  <Precursor_InChIKey>
SIDINRCMMRKXGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
563.9641

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 4.3301 -2.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZJxeMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwpwOP

>  <Molecule Name>
BTM01561

>  <Molecule Name 2>
BTM01561

>  <InChI>
InChI=1S/C14H26O7/c1-3-5-6-8(4-2)7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
HXNYNJGYZSRKCA-UHFFFAOYSA-N

>  <SMILES>
CCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.9053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01561

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CO)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyQIYZjjjFh@ !BmGos^x`BupJH_X`BbGu~@H`Bb@JH_X`B

>  <Molecule Name>
BTM01562

>  <Molecule Name 2>
BTM01562

>  <InChI>
InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
MHGOKSLTIUHUBF-UHFFFAOYSA-N

>  <SMILES>
CCCCC(COS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-1.3094

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01562

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CO)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 N 16.4544 0.0 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 O 16.4544 -2.0 0.0 0
M  V30 11 N 14.7224 -2.0 0.0 0
M  V30 12 O 11.2583 1.0 0.0 0
M  V30 13 O 10.3923 -0.5 0.0 0
M  V30 14 O 17.3205 -1.4999 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 C 14.7224 -3.0 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 13.8564 -3.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 9.5262 1.0 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 12.9903 -2.9999 0.0 0
M  V30 24 O 13.8564 -4.5 0.0 0
M  V30 25 O 7.7942 0.0 0.0 0
M  V30 26 N 19.9185 0.9999 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 O 20.7846 -1.4999 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 6.9282 -1.4999 0.0 0
M  V30 33 O 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 4.3301 1.0 0.0 0
M  V30 37 O 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 O 1.732 -1.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 2 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQ\CH@JEIiMCKFnack`RVP@cIDeDeEEMleDhmChh\hlijjjYfjjfjfjjid@@ !BuwvH_]_|bOsW_Wx@bGwW?M\Bb@I~Oxc|_`CW_Xa}bGwW?H`BbOq~O}]}_`BH_Xa}_c?W@h`B_`CW_Xa}_`BH@ha}b@I~Oxa}bOq~@Ha}bOp

>  <Molecule Name>
BTM01563

>  <Molecule Name 2>
BTM01563

>  <InChI>
InChI=1S/C25H41N3O12S/c1-5-22(32)39-12-16(3)37-11-15(2)38-13-17(4)40-23(33)8-9-41-14-19(24(34)27-10-21(30)31)28-20(29)7-6-18(26)25(35)36/h5,15-19H,1,6-14,26H2,2-4H3,(H,27,34)(H,28,29)(H,30,31)(H,35,36)

>  <InChiKey>
PMPAUYWQCRESOR-UHFFFAOYSA-N

>  <SMILES>
O(C(COC(COC(COC(=O)C=C)C)C)C)C(=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O12S

>  <Major_Isotope_Mass>
607.241095

>  <ALogP>
-2.4718

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01563

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJRSZGKUUZPHEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(COC(COC(COC(=O)C=C)C)C)C)C(=O)C=C

>  <Precursor_InChI>
InChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3

>  <Precursor_InChIKey>
LJRSZGKUUZPHEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.1572

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 N 16.4544 0.0 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 O 16.4544 -2.0 0.0 0
M  V30 11 N 14.7224 -2.0 0.0 0
M  V30 12 O 11.2583 1.0 0.0 0
M  V30 13 O 10.3923 -0.5 0.0 0
M  V30 14 O 17.3205 -1.4999 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 C 14.7224 -3.0 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 13.8564 -3.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 12.9903 -2.9999 0.0 0
M  V30 23 O 13.8564 -4.5 0.0 0
M  V30 24 O 7.7942 0.0 0.0 0
M  V30 25 C 8.6602 -1.4999 0.0 0
M  V30 26 N 19.9185 0.9999 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 O 20.7846 -1.4999 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 O 5.1961 -0.5 0.0 0
M  V30 33 C 6.0621 0.9999 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 O 2.598 0.0 0.0 0
M  V30 37 C 3.4641 -1.5 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 O 1.732 -1.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 2 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQ\CH@JEIiMCKJfnckolVP@cIDeDeEEMldeEEBXcEeEijjjYfjjZjfjjid@@ !Bb@KW@ha}uwvH@gx?upI~@M]}bGu~@M]}upJH@hc|u?q~@Ha}uwvH?Gx?b@KW@gx?bGu~@M]}upJH@m\Buwu~@M\BuwwW?Gx?uwu~O}\Buwt

>  <Molecule Name>
BTM01564

>  <Molecule Name 2>
BTM01564

>  <InChI>
InChI=1S/C25H41N3O12S/c1-5-22(32)40-17(4)13-38-15(2)11-37-16(3)12-39-23(33)8-9-41-14-19(24(34)27-10-21(30)31)28-20(29)7-6-18(26)25(35)36/h5,15-19H,1,6-14,26H2,2-4H3,(H,27,34)(H,28,29)(H,30,31)(H,35,36)

>  <InChiKey>
MVGQTMGSZUSTRC-UHFFFAOYSA-N

>  <SMILES>
O(C(COC(COC(COC(=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)C)C)C(=O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O12S

>  <Major_Isotope_Mass>
607.241095

>  <ALogP>
-2.4718

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01564

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJRSZGKUUZPHEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(COC(COC(COC(=O)C=C)C)C)C)C(=O)C=C

>  <Precursor_InChI>
InChI=1S/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3

>  <Precursor_InChIKey>
LJRSZGKUUZPHEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.1572

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 11.6913 1.4999 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 6.4951 1.5 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkIMrsZ~skNlISUUUUMTuSTACkL@ !BBKtH_Gx?M{vHO_y?bOr~os\}bCtHO]_|_c|wO]_|Msu~@M_|MswW?C\}_`CW?C\}u?pwOWx@

>  <Molecule Name>
BTM01565

>  <Molecule Name 2>
BTM01565

>  <InChI>
InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b14-9+,15-11+

>  <InChiKey>
GNEHABOQLSVVFN-YFVJMOTDSA-N

>  <SMILES>
C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
1.9272

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01565

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

>  <Precursor_SMILE>
C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

>  <Precursor_InChIKey>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@R@HHpP@QddarTVRbrTVjZijf`HYZ` !B|wbt^M]}bGwW@m^}upKW_Wx@upKW_]_|uwu~@M\BuwwW@m^}_`@

>  <Molecule Name>
BTM01566

>  <Molecule Name 2>
BTM01566

>  <InChI>
InChI=1S/C15H26O4S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,16,17,18)/b14-9+,15-11+

>  <InChiKey>
LHLCXBATMKPDAT-YFVJMOTDSA-N

>  <SMILES>
C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O4S

>  <Major_Isotope_Mass>
302.15518

>  <ALogP>
3.5231

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01566

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

>  <Precursor_SMILE>
C(/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

>  <Precursor_InChIKey>
CRDAMVZIKSXKFV-YFVJMOTDSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.3675 -6.0777 0.0 0
M  V30 2 C 8.5243 -4.5859 0.0 0
M  V30 3 N 9.8946 -3.9758 0.0 0
M  V30 4 N 7.3107 -3.7043 0.0 0
M  V30 5 C 10.0514 -2.4841 0.0 0
M  V30 6 C 7.4675 -2.2125 0.0 0
M  V30 7 N 11.4217 -1.874 0.0 0
M  V30 8 C 8.8378 -1.6024 0.0 0
M  V30 9 N 6.4638 -1.0978 0.0 0
M  V30 10 N 8.681 -0.1106 0.0 0
M  V30 11 C 7.2138 0.2012 0.0 0
M  V30 12 C 4.972 -1.2546 0.0 0 CFG=2
M  V30 13 O 3.9683 -0.1398 0.0 0
M  V30 14 C 4.222 -2.5536 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0 CFG=1
M  V30 16 C 2.7548 -2.2417 0.0 0 CFG=1
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.6401 -3.2454 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 20 C 1.952 -4.7127 0.0 0
M  V30 21 O 0.8373 -5.7163 0.0 0
M  V30 22 C 3.3786 -5.1762 0.0 0
M  V30 23 C 1.1491 -7.1836 0.0 0
M  V30 24 O 4.4933 -4.1725 0.0 0
M  V30 25 C 3.6904 -6.6434 0.0 0
M  V30 26 C 0.0344 -8.1873 0.0 0
M  V30 27 C 2.5757 -7.6471 0.0 0
M  V30 28 O 5.117 -7.1069 0.0 0
M  V30 29 O -1.3921 -7.7237 0.0 0
M  V30 30 O 0.3463 -9.6545 0.0 0
M  V30 31 O 2.8876 -9.1143 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 16 14
M  V30 16 1 15 17 CFG=1
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 6 8
M  V30 32 2 10 11
M  V30 33 1 15 16
M  V30 34 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZIH@DLFAICHdbnmckg`HcHhdhlhXddeheELhjNIEGOAeh@bjjjjjjfakCQNSr@@ !BupI~@M^}u?sW@gx@u{uoiV?jxybe[v~ekL^~O~LgqqOj[p{_pAej{uQDpIfeXHBYzf}TQERDR}o@f\BY

>  <Molecule Name>
BTM01567

>  <Molecule Name 2>
BTM01567

>  <InChI>
InChI=1S/C16H20ClN5O9/c17-16-20-12(18)7-13(21-16)22(3-19-7)6-1-4(5(2-23)29-6)30-15-10(26)8(24)9(25)11(31-15)14(27)28/h3-6,8-11,15,23-26H,1-2H2,(H,27,28)(H2,18,20,21)/t4-,5+,6+,8?,9?,10?,11?,15?/m0/s1

>  <InChiKey>
XRDYHTZAPCTJHF-WNIDTLQTSA-N

>  <SMILES>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN5O9

>  <Major_Isotope_Mass>
461.094955

>  <ALogP>
-2.5488

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01567

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_SMILE>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O

>  <Precursor_InChI>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

>  <Precursor_InChIKey>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_Major_Isotope_Mass>
285.0628

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.5972 1.555 0.0 0
M  V30 2 C 6.7881 2.1428 0.0 0
M  V30 3 N 6.8927 3.1373 0.0 0
M  V30 4 N 5.8746 1.7361 0.0 0
M  V30 5 C 6.0837 3.7251 0.0 0
M  V30 6 C 5.0656 2.3238 0.0 0
M  V30 7 N 6.1882 4.7196 0.0 0
M  V30 8 C 5.1701 3.3184 0.0 0
M  V30 9 N 4.0874 2.1159 0.0 0
M  V30 10 N 4.2566 3.7251 0.0 0
M  V30 11 C 3.5874 2.982 0.0 0
M  V30 12 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 13 O 2.7026 0.9945 0.0 0
M  V30 14 C 4.1807 0.3364 0.0 0
M  V30 15 C 2.598 0.0 0.0 0 CFG=1
M  V30 16 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 3.7195 -1.3848 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 16 14
M  V30 16 1 15 17 CFG=1
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 6 8
M  V30 32 2 10 11
M  V30 33 1 15 16
M  V30 34 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZIH@DLFAICHdbnmckg`HcHhdhlhXddlheELhjNIEGOAeh@bjjjjjjfakCQNSr@@ !Bu?q~@M^}u?sW?Gx@u{uoiV?jDqbe[v|eKL^~OqLgIyOj[p{_IyNNox|rIyLq`J]SCm~OLd|rT@tgd|^S

>  <Molecule Name>
BTM01568

>  <Molecule Name 2>
BTM01568

>  <InChI>
InChI=1S/C16H20ClN5O9/c17-16-20-12(18)7-13(21-16)22(3-19-7)6-1-4(23)5(30-6)2-29-15-10(26)8(24)9(25)11(31-15)14(27)28/h3-6,8-11,15,23-26H,1-2H2,(H,27,28)(H2,18,20,21)/t4-,5+,6+,8?,9?,10?,11?,15?/m0/s1

>  <InChiKey>
DNSUKEHSATXHKP-WNIDTLQTSA-N

>  <SMILES>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](COC4OC(C(O)=O)C(C(C4O)O)O)[C@H](C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN5O9

>  <Major_Isotope_Mass>
461.094955

>  <ALogP>
-2.5488

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01568

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_SMILE>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O

>  <Precursor_InChI>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

>  <Precursor_InChIKey>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_Major_Isotope_Mass>
285.0628

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 N 2.3901 -2.9781 0.0 0
M  V30 10 C 0.866 0.9999 0.0 0
M  V30 11 N 0.9889 -2.1691 0.0 0
M  V30 12 C 1.3956 -3.0826 0.0 0
M  V30 13 C 3.0592 -3.7212 0.0 0 CFG=2
M  V30 14 O 0.0 1.4999 0.0 0
M  V30 15 C 1.732 1.5 0.0 0
M  V30 16 O 2.8513 -4.6994 0.0 0
M  V30 17 C 4.0538 -3.6167 0.0 0
M  V30 18 C 0.0 2.4999 0.0 0
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 3.7174 -5.1994 0.0 0 CFG=1
M  V30 22 C 4.4605 -4.5303 0.0 0 CFG=1
M  V30 23 C -0.866 2.9999 0.0 0
M  V30 24 C 0.866 3.0 0.0 0
M  V30 25 O 2.598 3.0 0.0 0
M  V30 26 C 3.8219 -6.1939 0.0 0
M  V30 27 O 5.4387 -4.7382 0.0 0
M  V30 28 O -1.732 2.4999 0.0 0
M  V30 29 O -0.866 3.9999 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 31 O 4.7354 -6.6006 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 13 9 CFG=1
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 21 16
M  V30 21 1 22 17
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26 CFG=1
M  V30 26 1 22 27 CFG=3
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 6 8
M  V30 32 2 11 12
M  V30 33 1 20 24
M  V30 34 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 21 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZIH@DLFAEKODaemckg`HcHhdhdeECDhdideEjNEMLnbjh@bjjjjjjZak@qERj@@ !BupI~@M^}upKW@gx@u{uoiXc|[~kcfJUobKu~@F~ekL^H@m\Bb@J~O~LgbKu~@Gx@qqOj[wx?b@JH@`{_

>  <Molecule Name>
BTM01569

>  <Molecule Name 2>
BTM01569

>  <InChI>
InChI=1S/C16H20ClN5O9/c17-16-20-12(19-14-10(27)8(25)9(26)11(31-14)15(28)29)7-13(21-16)22(3-18-7)6-1-4(24)5(2-23)30-6/h3-6,8-11,14,23-27H,1-2H2,(H,28,29)(H,19,20,21)/t4-,5+,6+,8?,9?,10?,11?,14?/m0/s1

>  <InChiKey>
SPZVLYWKBAFTRB-LHTIIESMSA-N

>  <SMILES>
N1(C2=C(C(=NC(=N2)Cl)NC3OC(C(O)C(O)C3O)C(O)=O)N=C1)[C@@H]4O[C@H](CO)[C@H](C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN5O9

>  <Major_Isotope_Mass>
461.094955

>  <ALogP>
-2.402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01569

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_SMILE>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O

>  <Precursor_InChI>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

>  <Precursor_InChIKey>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_Major_Isotope_Mass>
285.0628

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.5972 1.555 0.0 0
M  V30 2 C 6.7881 2.1428 0.0 0
M  V30 3 N 6.8927 3.1373 0.0 0
M  V30 4 N 5.8746 1.7361 0.0 0
M  V30 5 C 6.0837 3.7251 0.0 0
M  V30 6 C 5.0656 2.3238 0.0 0
M  V30 7 N 6.1882 4.7196 0.0 0
M  V30 8 C 5.1701 3.3184 0.0 0
M  V30 9 N 4.0874 2.1159 0.0 0
M  V30 10 N 4.2566 3.7251 0.0 0
M  V30 11 C 3.5874 2.982 0.0 0
M  V30 12 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 13 O 2.7026 0.9945 0.0 0
M  V30 14 C 4.1807 0.3364 0.0 0
M  V30 15 C 2.598 0.0 0.0 0 CFG=1
M  V30 16 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 3.7195 -1.3848 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 S 0.0 -0.5 0.0 0
M  V30 21 O -0.4999 0.366 0.0 0
M  V30 22 O 0.4999 -1.366 0.0 0
M  V30 23 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 16 14
M  V30 16 1 15 17 CFG=1
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 6 8
M  V30 24 2 10 11
M  V30 25 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnshq@DXXJQhiKUhHcHQdTRTVTLRRVTeNRT{t@QUUUTlMcR]OP@ !BupI~@M^}u?sW@gx@u{uoiV?jxybe[v~ekL^~O~LgqqOj[p{_qqOoaVvpCm|

>  <Molecule Name>
BTM01570

>  <Molecule Name 2>
BTM01570

>  <InChI>
InChI=1S/C10H12ClN5O6S/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,12,14,15)(H,18,19,20)/t4-,5+,6+/m0/s1

>  <InChiKey>
DSQDUUOLTDYMOO-KVQBGUIXSA-N

>  <SMILES>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](COS(O)(=O)=O)[C@H](C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12ClN5O6S

>  <Major_Isotope_Mass>
365.019682

>  <ALogP>
-0.9529

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01570

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_SMILE>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O

>  <Precursor_InChI>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

>  <Precursor_InChIKey>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_Major_Isotope_Mass>
285.0628

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.3675 -6.0777 0.0 0
M  V30 2 C 8.5243 -4.5859 0.0 0
M  V30 3 N 9.8946 -3.9758 0.0 0
M  V30 4 N 7.3107 -3.7043 0.0 0
M  V30 5 C 10.0514 -2.4841 0.0 0
M  V30 6 C 7.4675 -2.2125 0.0 0
M  V30 7 N 11.4217 -1.874 0.0 0
M  V30 8 C 8.8378 -1.6024 0.0 0
M  V30 9 N 6.4638 -1.0978 0.0 0
M  V30 10 N 8.681 -0.1106 0.0 0
M  V30 11 C 7.2138 0.2012 0.0 0
M  V30 12 C 4.972 -1.2546 0.0 0 CFG=2
M  V30 13 O 3.9683 -0.1398 0.0 0
M  V30 14 C 4.222 -2.5536 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0 CFG=1
M  V30 16 C 2.7548 -2.2417 0.0 0 CFG=1
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.6401 -3.2454 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 20 S 1.952 -4.7127 0.0 0
M  V30 21 O 0.4847 -5.0245 0.0 0
M  V30 22 O 3.4192 -4.4008 0.0 0
M  V30 23 O 2.2638 -6.1799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 16 14
M  V30 16 1 15 17 CFG=1
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 6 8
M  V30 24 2 10 11
M  V30 25 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnshq@DXXJQhiKUhHcHQdTRTVTLRRRteNRT{t@QUUUTlMcR]OP@ !Bu?q~@M^}upKW@gx@u{uoiV?jxybe[v~ekL^~O~LgqqOj[p{_R}nwW]OXzf|

>  <Molecule Name>
BTM01571

>  <Molecule Name 2>
BTM01571

>  <InChI>
InChI=1S/C10H12ClN5O6S/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(5(2-17)21-6)22-23(18,19)20/h3-6,17H,1-2H2,(H2,12,14,15)(H,18,19,20)/t4-,5+,6+/m0/s1

>  <InChiKey>
WBVPODJFAOKIDU-KVQBGUIXSA-N

>  <SMILES>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12ClN5O6S

>  <Major_Isotope_Mass>
365.019682

>  <ALogP>
-0.9529

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01571

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_SMILE>
N1(C2=C(C(=NC(=N2)Cl)N)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O

>  <Precursor_InChI>
InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1

>  <Precursor_InChIKey>
PTOAARAWEBMLNO-KVQBGUIXSA-N

>  <Precursor_Major_Isotope_Mass>
285.0628

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgpJ@JJGKQkU[lx@cIDeDeEEMldeDh]JjjYfjjZjX@@ !BuwvH_]\Bb@KW_Wx@bGwW@h`BupI~Ox`B_`CW_Wx@bGwW@m\Bb@KW_]]}_`BH_Wx?upJH@gx@uwt

>  <Molecule Name>
BTM01572

>  <Molecule Name 2>
BTM01572

>  <InChI>
InChI=1S/C17H29N3O8S/c1-2-3-7-28-15(24)6-8-29-10-12(16(25)19-9-14(22)23)20-13(21)5-4-11(18)17(26)27/h11-12H,2-10,18H2,1H3,(H,19,25)(H,20,21)(H,22,23)(H,26,27)

>  <InChiKey>
SYPDUMXMQDNJOC-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29N3O8S

>  <Major_Isotope_Mass>
435.167536

>  <ALogP>
-3.2239

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01572

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQEYYJKEWSMYFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCC)C=C

>  <Precursor_InChI>
InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

>  <Precursor_InChIKey>
CQEYYJKEWSMYFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.1147 3.0 0.0 0
M  V30 2 C 24.2487 2.4999 0.0 0
M  V30 3 O 23.3826 2.9999 0.0 0
M  V30 4 C 24.2487 1.5 0.0 0
M  V30 5 O 23.3826 0.9999 0.0 0
M  V30 6 C 25.1147 1.0 0.0 0
M  V30 7 C 23.3826 0.0 0.0 0
M  V30 8 O 25.9807 1.5 0.0 0
M  V30 9 C 25.1147 0.0 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 24.2487 -0.5 0.0 0
M  V30 12 O 25.9807 -0.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 24.2487 -1.4999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 C 19.0525 -0.5 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PN@@@DBNIMKDfyYm_UUUUUUUTQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01573

>  <Molecule Name 2>
BTM01573

>  <InChI>
InChI=1S/C32H62O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-32-29(35)27(33)28(34)30(39-32)31(36)37/h27-30,32-35H,2-26H2,1H3,(H,36,37)

>  <InChiKey>
LPRJBXQFTOVPAD-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O7

>  <Major_Isotope_Mass>
558.449554

>  <ALogP>
-8.9541

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01573

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IRHTZOCLLONTOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
IRHTZOCLLONTOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.4174

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 35.074 0.0 0.0 0
M  V30 2 O 35.824 -1.299 0.0 0
M  V30 3 O 34.324 1.299 0.0 0
M  V30 4 O 33.7749 -0.75 0.0 0
M  V30 5 O 36.373 0.75 0.0 0
M  V30 6 C 32.4759 0.0 0.0 0
M  V30 7 C 31.1769 -0.75 0.0 0
M  V30 8 C 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 0.0 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 C 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foo@R@HHpP@QddarRRRRRRRRRRRRuUUUUUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01574

>  <Molecule Name 2>
BTM01574

>  <InChI>
InChI=1S/C26H54O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-31(27,28)29/h2-26H2,1H3,(H,27,28,29)

>  <InChiKey>
UTPTVVAYSIVPFA-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O4S

>  <Major_Isotope_Mass>
462.374281

>  <ALogP>
-7.3582

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01574

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IRHTZOCLLONTOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3

>  <Precursor_InChIKey>
IRHTZOCLLONTOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.4174

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 O 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAH@@HIrVk^RdwKMkzjheMUUUUUTp@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01575

>  <Molecule Name 2>
BTM01575

>  <InChI>
InChI=1S/C13H22O9/c1-2-3-19-4-5-20-6-7-21-13-10(16)8(14)9(15)11(22-13)12(17)18/h2,8-11,13-16H,1,3-7H2,(H,17,18)

>  <InChiKey>
KZESJMFFVVIVLW-UHFFFAOYSA-N

>  <SMILES>
O(CCOCC=C)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O9

>  <Major_Isotope_Mass>
322.126382

>  <ALogP>
-1.6477

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01575

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIOZVWSHACHNRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCC=C)CCO

>  <Precursor_InChI>
InChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h2,8H,1,3-7H2

>  <Precursor_InChIKey>
DIOZVWSHACHNRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglF`HSByPBLddNRRRRuUUR@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01576

>  <Molecule Name 2>
BTM01576

>  <InChI>
InChI=1S/C7H14O6S/c1-2-3-11-4-5-12-6-7-13-14(8,9)10/h2H,1,3-7H2,(H,8,9,10)

>  <InChiKey>
AEYATMRZMHCARZ-UHFFFAOYSA-N

>  <SMILES>
O(CCOCC=C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H14O6S

>  <Major_Isotope_Mass>
226.051109

>  <ALogP>
-0.0518

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01576

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIOZVWSHACHNRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCC=C)CCO

>  <Precursor_InChI>
InChI=1S/C7H14O3/c1-2-4-9-6-7-10-5-3-8/h2,8H,1,3-7H2

>  <Precursor_InChIKey>
DIOZVWSHACHNRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -3.0 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 9.0932 -2.9999 0.0 0
M  V30 4 C 10.3923 -0.7499 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 10.3923 2.25 0.0 0
M  V30 12 O 12.9903 2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 10.3923 3.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 5.1961 -0.7499 0.0 0
M  V30 20 C 7.7942 -0.7499 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 3.6961 3.75 0.0 0
M  V30 23 C 5.1961 5.25 0.0 0
M  V30 24 C 6.6961 3.75 0.0 0
M  V30 25 C 8.5442 0.549 0.0 0
M  V30 26 C 9.0932 -1.4999 0.0 0
M  V30 27 C 7.0442 -2.049 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 O 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PA@@@DBNIMKCbaHrDRDcDSHrDaDbLbDFLDTRJZjjj`HbjjZ`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}MwpH@c]|_c|wOWx@`I[Jks\}`I[Jk}]|_`@wO]]|

>  <Molecule Name>
BTM01577

>  <Molecule Name 2>
BTM01577

>  <InChI>
InChI=1S/C23H34O8/c1-8-14(24)11-9-12(22(2,3)4)18(13(10-11)23(5,6)7)30-21-17(27)15(25)16(26)19(31-21)20(28)29/h9-10,15-17,19,21,25-27H,8H2,1-7H3,(H,28,29)

>  <InChiKey>
WLXLDRHPGHTRTN-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC(=CC(=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(C)(C)C)C(=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H34O8

>  <Major_Isotope_Mass>
438.225368

>  <ALogP>
2.3773

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01577

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGJQYHBWTHQSPR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CC

>  <Precursor_InChI>
InChI=1S/C17H26O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,19H,8H2,1-7H3

>  <Precursor_InChIKey>
JGJQYHBWTHQSPR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 -0.116 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 2.4641 2.5 0.0 0
M  V30 15 C 3.4641 3.5 0.0 0
M  V30 16 C 4.4641 2.5 0.0 0
M  V30 17 C 5.5021 0.4529 0.0 0
M  V30 18 C 6.0621 -0.9999 0.0 0
M  V30 19 C 4.6961 -1.366 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AR@HHpPh@`hbHKHRDaDbLbDFLTYZ`HbjjZ@@@ !BmGos^xc|u?rH_Wx?bOrHo]]}bKu~@H`Bu?ss^{Q{bOq_JYTPbGu~Ox`BbGt

>  <Molecule Name>
BTM01578

>  <Molecule Name 2>
BTM01578

>  <InChI>
InChI=1S/C17H26O5S/c1-8-14(18)11-9-12(16(2,3)4)15(22-23(19,20)21)13(10-11)17(5,6)7/h9-10H,8H2,1-7H3,(H,19,20,21)

>  <InChiKey>
ZHTCNLBJQVVDCK-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC(=CC(=C1OS(O)(=O)=O)C(C)(C)C)C(=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O5S

>  <Major_Isotope_Mass>
342.150095

>  <ALogP>
3.7867

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01578

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGJQYHBWTHQSPR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CC

>  <Precursor_InChI>
InChI=1S/C17H26O2/c1-8-14(18)11-9-12(16(2,3)4)15(19)13(10-11)17(5,6)7/h9-10,19H,8H2,1-7H3

>  <Precursor_InChIKey>
JGJQYHBWTHQSPR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HIrVkNrJZIQSIZFIKHRfjjjijjj@@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwq~Os\}MswW_C\}uwp

>  <Molecule Name>
BTM01579

>  <Molecule Name 2>
BTM01579

>  <InChI>
InChI=1S/C15H26O8/c1-3-5-6-7-8(4-2)14(21)23-15-11(18)9(16)10(17)12(22-15)13(19)20/h8-12,15-18H,3-7H2,1-2H3,(H,19,20)

>  <InChiKey>
VFFWAFHKSYTXCZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(CC)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
-2.9805

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01579

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DYWSVUBJGFTOQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
DYWSVUBJGFTOQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^L@DA]rJIQIJJijjijhr`@ !B_g~w__A}mwsp_Gy?m?wp?_A}_g~w_OA||Owp_@

>  <Molecule Name>
BTM01580

>  <Molecule Name 2>
BTM01580

>  <InChI>
InChI=1S/C11H21NO3/c1-3-5-6-7-9(4-2)11(15)12-8-10(13)14/h9H,3-8H2,1-2H3,(H,12,15)(H,13,14)

>  <InChiKey>
JIXLBNWBLFJMGD-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(CC)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO3

>  <Major_Isotope_Mass>
215.152144

>  <ALogP>
-2.0149

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01580

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DYWSVUBJGFTOQC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
DYWSVUBJGFTOQC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 19 16
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 9 11
M  V30 24 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rrbTfkUUUUUSUVCIrS@@ !Bo`BH@e_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}u?q~Owx?_`CWoXa}bGt

>  <Molecule Name>
BTM01581

>  <Molecule Name 2>
BTM01581

>  <InChI>
InChI=1S/C16H26O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-14,16-19H,1,4-6H2,2-3H3,(H,20,21)/t8-,9+,10+,11?,12?,13?,14?,16?/m1/s1

>  <InChiKey>
IKZHLBINCABBSR-WALQZWHASA-N

>  <SMILES>
[C@@H]1(C[C@@H](CC[C@H]1C(C)=C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.4074

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01581

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYTMANIQRDEHIO-UTLUCORTSA-N

>  <Precursor_SMILE>
[C@@H]1(C[C@@H](CC[C@H]1C(C)=C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1

>  <Precursor_InChIKey>
ZYTMANIQRDEHIO-UTLUCORTSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C -1.299 0.0 0.0 0 CFG=2
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 12 C 0.0 2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15 CFG=3
M  V30 15 1 11 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJIQI[VjjfjrdrV@@ !BPA[JK}^}_`A~O}]}bKwW?Gx?_c}~@M^}bKvHoP

>  <Molecule Name>
BTM01582

>  <Molecule Name 2>
BTM01582

>  <InChI>
InChI=1S/C10H18O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h8-10H,1,4-6H2,2-3H3,(H,11,12,13)/t8-,9+,10+/m1/s1

>  <InChiKey>
BBSYAYMLAPKCOW-UTLUCORTSA-N

>  <SMILES>
[C@@H]1(C[C@@H](CC[C@H]1C(C)=C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
1.1885

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01582

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZYTMANIQRDEHIO-UTLUCORTSA-N

>  <Precursor_SMILE>
[C@@H]1(C[C@@H](CC[C@H]1C(C)=C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1

>  <Precursor_InChIKey>
ZYTMANIQRDEHIO-UTLUCORTSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAp@@HIrVkIMrsZ}jITTmUUUUUT@@ !B_`CW@h`BbKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}_c}~O}^}

>  <Molecule Name>
BTM01583

>  <Molecule Name 2>
BTM01583

>  <InChI>
InChI=1S/C12H20O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h6-10,12-15H,1-5H2,(H,16,17)

>  <InChiKey>
OAZBASHCOITRFL-UHFFFAOYSA-N

>  <SMILES>
C1CCCCC1OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-3.5954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01583

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CCCCC1O

>  <Precursor_InChI>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

>  <Precursor_InChIKey>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmtB`HSB@HrRPzIJUVjjh@@ !Bu@^KA?A|m{sp?_A|_g?po_A}_g|

>  <Molecule Name>
BTM01584

>  <Molecule Name 2>
BTM01584

>  <InChI>
InChI=1S/C6H12O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H,7,8,9)

>  <InChiKey>
UCZUCGRGTXIWLR-UHFFFAOYSA-N

>  <SMILES>
C1CCCCC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O4S

>  <Major_Isotope_Mass>
180.04563

>  <ALogP>
-1.9995

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01584

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CCCCC1O

>  <Precursor_InChI>
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

>  <Precursor_InChIKey>
HPXRVTGHNJAIIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.0 -1.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C 0.866 -3.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C 0.0 -3.5 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C -0.866 -3.0 0.0 0
M  V30 25 C -2.598 -2.9999 0.0 0
M  V30 26 C -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZJjjbTN[UUUUUUUUP@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_X`B_c~H_Xa}b@I~Oxa}bGu~Ox`Bu{t

>  <Molecule Name>
BTM01585

>  <Molecule Name 2>
BTM01585

>  <InChI>
InChI=1S/C19H34O7/c20-14-15(21)17(18(23)24)26-19(16(14)22)25-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13-17,19-22H,1-12H2,(H,23,24)

>  <InChiKey>
GFNAPTXZGUZXRK-UHFFFAOYSA-N

>  <SMILES>
O(CC1CCCCCCCCCCC1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34O7

>  <Major_Isotope_Mass>
374.230453

>  <ALogP>
-4.4803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01585

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQYWAZNRRQRPNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1CCCCCCCCCCC1

>  <Precursor_InChI>
InChI=1S/C13H26O/c14-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13-14H,1-12H2

>  <Precursor_InChIKey>
JQYWAZNRRQRPNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 1.299 -3.0 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C 1.299 -4.5 0.0 0
M  V30 13 C -2.598 -2.25 0.0 0
M  V30 14 C 0.0 -5.25 0.0 0
M  V30 15 C -3.8971 -2.9999 0.0 0
M  V30 16 C -1.299 -4.5 0.0 0
M  V30 17 C -3.8971 -4.5 0.0 0
M  V30 18 C -2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddarbRRRRCEZjjjjh@@ !BJPA`rg}~_K^}|G}~o[^}|G}~_wz}m{wp_wy?_kwpo[]||@

>  <Molecule Name>
BTM01586

>  <Molecule Name 2>
BTM01586

>  <InChI>
InChI=1S/C13H26O4S/c14-18(15,16)17-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-12H2,(H,14,15,16)

>  <InChiKey>
MQSQQNUCVOJXNV-UHFFFAOYSA-N

>  <SMILES>
O(CC1CCCCCCCCCCC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H26O4S

>  <Major_Isotope_Mass>
278.15518

>  <ALogP>
-2.8844

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01586

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQYWAZNRRQRPNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1CCCCCCCCCCC1

>  <Precursor_InChI>
InChI=1S/C13H26O/c14-12-13-10-8-6-4-2-1-3-5-7-9-11-13/h13-14H,1-12H2

>  <Precursor_InChIKey>
JQYWAZNRRQRPNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 O 3.8971 1.5 0.0 0
M  V30 5 N 2.598 -0.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 N 9.0932 0.0 0.0 0
M  V30 9 C 7.7942 -2.25 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 9.0932 -3.0 0.0 0
M  V30 13 N 6.4951 -3.0 0.0 0
M  V30 14 C -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.25 0.0 0
M  V30 16 C 1.299 -1.5 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 6.4951 -4.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 5.1961 -5.25 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 C -3.348 0.549 0.0 0
M  V30 26 C -4.098 -0.75 0.0 0
M  V30 27 N -1.299 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 O 3.8971 -4.5 0.0 0
M  V30 30 O 5.1961 -6.75 0.0 0
M  V30 31 C 0.0 -5.25 0.0 0
M  V30 32 N 14.2894 1.5 0.0 0
M  V30 33 C 15.5884 -0.75 0.0 0
M  V30 34 O 1.299 -6.0 0.0 0
M  V30 35 O 16.8875 0.0 0.0 0
M  V30 36 O 15.5884 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRZAH@BNCEolM@ckhT\P@cIEEeDeEHidbeHdiUChUuSUUMTuUUTsRt@@@ !B[|hxuBd@Axm`eV?JNMPVOp^KXIU`eP^K__A}msbKEc|xuF?J_wy?_fBUAxm}mv?JE`A}mscTEc}orgrwJPA`eWrwEc|xu@

>  <Molecule Name>
BTM01587

>  <Molecule Name 2>
BTM01587

>  <InChI>
InChI=1S/C22H35N5O8S/c1-21(2)6-13(26-12-28)7-22(3,10-21)11-25-20(35)36-9-15(18(32)24-8-17(30)31)27-16(29)5-4-14(23)19(33)34/h13-15H,4-11,23H2,1-3H3,(H,24,32)(H,25,35)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
CWXRMHZZSPFSGU-UHFFFAOYSA-N

>  <SMILES>
C1C(CC(CC1N=C=O)(C)C)(CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H35N5O8S

>  <Major_Isotope_Mass>
529.220634

>  <ALogP>
-1.8008

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01587

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(CC(CC1N=C=O)(C)C)(CN=C=O)C

>  <Precursor_InChI>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

>  <Precursor_InChIKey>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1368

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 N 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 16.8875 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 C 16.8875 -3.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 10.3923 3.75 0.0 0
M  V30 20 C 18.1865 -2.25 0.0 0
M  V30 21 C 16.8875 -4.5 0.0 0
M  V30 22 C 15.5884 -3.75 0.0 0
M  V30 23 C 19.6865 -0.75 0.0 0
M  V30 24 C 18.9365 0.549 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 11.6913 4.5 0.0 0
M  V30 27 N 15.5884 -5.25 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 O 12.9903 3.75 0.0 0
M  V30 30 O 11.6913 6.0 0.0 0
M  V30 31 C 15.5884 -6.75 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 15.5884 -8.25 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 31 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRZAH@BNKEolC@ckhT\P@cIEEeEDhdieHiejheCiyeSUUSTuUUTsRt@@@ !Bu?rH@gx@u{vH_]_|b@I~Owx@u{vH_]^}bGwW@m\B_c~H?Gx?u{ws^KQxeR}_Eha}bGu_JXc|b@I~O?Mx_`BH__Mx_c~H?@

>  <Molecule Name>
BTM01588

>  <Molecule Name 2>
BTM01588

>  <InChI>
InChI=1S/C22H35N5O8S/c1-21(2)6-13(7-22(3,10-21)11-24-12-28)26-20(35)36-9-15(18(32)25-8-17(30)31)27-16(29)5-4-14(23)19(33)34/h13-15H,4-11,23H2,1-3H3,(H,25,32)(H,26,35)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
VJDUBUGFCBKUGY-UHFFFAOYSA-N

>  <SMILES>
C1C(CC(CC1NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(C)C)(CN=C=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H35N5O8S

>  <Major_Isotope_Mass>
529.220634

>  <ALogP>
-1.9129

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01588

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(CC(CC1N=C=O)(C)C)(CN=C=O)C

>  <Precursor_InChI>
InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

>  <Precursor_InChIKey>
NIMLQBUJDJZYEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1368

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVk^JdwKMk||bTuUUUUUT@@ !B_`CW?Ha|bKu~`OC|u?rH_Ha}_hA~@Gx?bOrH_Wx?bOrH_Wx?b@JH_P

>  <Molecule Name>
BTM01589

>  <Molecule Name 2>
BTM01589

>  <InChI>
InChI=1S/C12H22O9/c1-5(3-13)20-6(2)4-19-12-9(16)7(14)8(15)10(21-12)11(17)18/h5-10,12-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
WFXCHAINDCZWQX-UHFFFAOYSA-N

>  <SMILES>
O(CC(OC(C)CO)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-2.6944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01589

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMKMZRBPOSNUMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(OC(C)CO)C

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
VMKMZRBPOSNUMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBxpBLddNTVbVjjj@@ !BmGos^x`BupJH_X`BbGu~@H`BbGu~@H`B

>  <Molecule Name>
BTM01590

>  <Molecule Name 2>
BTM01590

>  <InChI>
InChI=1S/C6H14O6S/c1-5(3-7)12-6(2)4-11-13(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)

>  <InChiKey>
UWKXYPUCBLTOFM-UHFFFAOYSA-N

>  <SMILES>
O(CC(OC(C)CO)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.0985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01590

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMKMZRBPOSNUMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(OC(C)CO)C

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(3-7)9-6(2)4-8/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
VMKMZRBPOSNUMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 N 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 O 14.2894 1.5 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekap@I@PSfkNrJZIQSIZEIIIIBTuUUUMUUUP@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoXc|_c}~@Hb}b@JHoX`BbKvH?Hb}b@JHoX`BbKt

>  <Molecule Name>
BTM01591

>  <Molecule Name 2>
BTM01591

>  <InChI>
InChI=1S/C18H33NO7/c1-2-3-4-5-6-7-8-9-10-11-12(20)19-17-15(23)13(21)14(22)16(26-17)18(24)25/h13-17,21-23H,2-11H2,1H3,(H,19,20)(H,24,25)

>  <InChiKey>
HRBVUQCJTVIDEH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO7

>  <Major_Isotope_Mass>
375.225702

>  <ALogP>
-5.0916

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01591

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILRSCQWREDREME-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)N

>  <Precursor_InChI>
InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14)

>  <Precursor_InChIKey>
ILRSCQWREDREME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.1936

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 O 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 1.4999 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -1.4999 0.0 0
M  V30 12 C 5.1961 -1.4999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 3.4641 2.4999 0.0 0
M  V30 15 C 2.598 0.9999 0.0 0
M  V30 16 O 7.7942 1.0 0.0 0
M  V30 17 O 8.6602 -0.5 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 O 1.732 1.4999 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 4.3301 -2.0 0.0 0
M  V30 24 O 2.598 -2.0 0.0 0
M  V30 25 O 1.732 -0.5 0.0 0
M  V30 26 C 10.3923 -0.4999 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 12.1243 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 12 18
M  V30 29 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@h@@Hy[pRmzOHheEEDeEEimhmUjKlmPUATqUMUD@@ !B_e?HoU\}R@IW@oy_o`CHOWy@U{uWoTc|_e~H?Dc|U?q~wwy@rCuHOU^}UpIH@lc|U?qWoU_|

>  <Molecule Name>
BTM01592

>  <Molecule Name 2>
BTM01592

>  <InChI>
InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)

>  <InChiKey>
SCTNBUBWGRBAFE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O10

>  <Major_Isotope_Mass>
398.121297

>  <ALogP>
-1.1092

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01592

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC

>  <Precursor_InChI>
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

>  <Precursor_InChIKey>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.0892

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 2.4999 0.0 0
M  V30 11 C 3.4641 2.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 6.9282 1.4999 0.0 0
M  V30 14 N 6.0621 0.0 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.9282 -1.5 0.0 0
M  V30 19 O 6.0621 -2.0 0.0 0
M  V30 20 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeaP@K@PYN\bbTRbRbvJbgMPTDqTp@@ !B_c?WoXa}u?rH@gx?u{u~@Db}bKwW?M_|bOq~O}^}_`BH@ha}_`@

>  <Molecule Name>
BTM01593

>  <Molecule Name 2>
BTM01593

>  <InChI>
InChI=1S/C14H17NO5/c1-2-3-8-20-14(19)11-7-5-4-6-10(11)13(18)15-9-12(16)17/h4-7H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)

>  <InChiKey>
LMEOSGYATXGDES-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17NO5

>  <Major_Isotope_Mass>
279.110673

>  <ALogP>
-0.1436

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01593

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC

>  <Precursor_InChI>
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

>  <Precursor_InChIKey>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.0892

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16 CFG=2
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ~jjISUUUUMUTBCh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01594

>  <Molecule Name 2>
BTM01594

>  <InChI>
InChI=1S/C15H26O7/c1-2-3-4-5-6-7-8-9-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h7-8,10-13,15-18H,2-6,9H2,1H3,(H,19,20)/b8-7+

>  <InChiKey>
DERWPAXLLODMTP-BQYQJAHWSA-N

>  <SMILES>
O(CC=CCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-2.4707

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01594

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSSALFVIQPAIQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=CCCCCCC

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3

>  <Precursor_InChIKey>
NSSALFVIQPAIQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8 CFG=2
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyIIIKUMUPPt@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01595

>  <Molecule Name 2>
BTM01595

>  <InChI>
InChI=1S/C9H18O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h7-8H,2-6,9H2,1H3,(H,10,11,12)/b8-7+

>  <InChiKey>
GXJJKOGGZSTXNI-BQYQJAHWSA-N

>  <SMILES>
O(CC=CCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
-0.8748

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01595

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSSALFVIQPAIQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=CCCCCCC

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3

>  <Precursor_InChIKey>
NSSALFVIQPAIQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HIrVkAR[efu}dRfjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|

>  <Molecule Name>
BTM01596

>  <Molecule Name 2>
BTM01596

>  <InChI>
InChI=1S/C11H20O8/c1-5(17-2)3-4-18-11-8(14)6(12)7(13)9(19-11)10(15)16/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)

>  <InChiKey>
OJSDGLSEOVDOKI-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)OC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O8

>  <Major_Isotope_Mass>
280.115818

>  <ALogP>
-2.4323

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01596

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSGVZVOGOQILFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)OC)O

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
JSGVZVOGOQILFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0 CFG=1
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9 CFG=3
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTJ`HSBD@cIICdhejjjNH@ !B|wbt^Ha}uwvH@ha}b@JH_Wx@bOp

>  <Molecule Name>
BTM01597

>  <Molecule Name 2>
BTM01597

>  <InChI>
InChI=1S/C5H12O5S/c1-5(9-2)3-4-10-11(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

>  <InChiKey>
LTNPOVBKVRGHTM-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)OC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O5S

>  <Major_Isotope_Mass>
184.040544

>  <ALogP>
-0.8364

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01597

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSGVZVOGOQILFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)OC)O

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
JSGVZVOGOQILFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 0.866 2.9999 0.0 0
M  V30 11 C -0.866 3.0 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 O 1.732 2.4999 0.0 0
M  V30 17 O 0.866 3.9999 0.0 0
M  V30 18 C -1.732 2.5 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 12 18
M  V30 25 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@Hy[pRu[wHheEEDeEEikEjKlmPUATqTtP@@ !B_hAW?H`BusvHo[z@?k}W@g{_bOrH?M^}_h@w_]^}bKu~@G{_UpKW@hb}u{uWoP

>  <Molecule Name>
BTM01598

>  <Molecule Name 2>
BTM01598

>  <InChI>
InChI=1S/C14H14O10/c15-7-8(16)10(12(20)21)23-14(9(7)17)24-13(22)6-4-2-1-3-5(6)11(18)19/h1-4,7-10,14-17H,(H,18,19)(H,20,21)

>  <InChiKey>
NOGJYTICSYLNJS-UHFFFAOYSA-N

>  <SMILES>
O(C(C1=CC=CC=C1C(O)=O)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14O10

>  <Major_Isotope_Mass>
342.058697

>  <ALogP>
-0.7448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01598

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=CC=C1C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0266

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 3.75 0.0 0
M  V30 2 C 5.1961 2.2499 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 7.7942 -0.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaP@E@QIwlbfbbTQr`mMA@qS@@@ !B_c?WoXa}bOq~Owx@RKvHo]_|b@I~Owx@bOrH_Wx@

>  <Molecule Name>
BTM01599

>  <Molecule Name 2>
BTM01599

>  <InChI>
InChI=1S/C10H9NO5/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(15)16/h1-4H,5H2,(H,11,14)(H,12,13)(H,15,16)

>  <InChiKey>
AAZNMGBBGJBDFW-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=CC=C1C(O)=O)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9NO5

>  <Major_Isotope_Mass>
223.048072

>  <ALogP>
0.2208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01599

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=CC=C1C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
XNGIFLGASWRNHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0266

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.866 1.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C 1.732 1.4999 0.0 0
M  V30 9 C 0.0 1.4999 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 1.732 2.5 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 13 16
M  V30 18 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@BD@A@IrRHqQQIIXwgAjZ@@@@@@ !BbKu~@M^}_c~Ho]^}_c~H?M_|_c~HoXb}u{wWoXc|_c|

>  <Molecule Name>
BTM01600

>  <Molecule Name 2>
BTM01600

>  <InChI>
InChI=1S/C16H17S/c1-17(2)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

>  <InChiKey>
TZPUOZNGCGMRLR-UHFFFAOYSA-N

>  <SMILES>
[S+](C=C(C1=CC=CC=C1)C2=CC=CC=C2)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17S

>  <Major_Isotope_Mass>
241.105097

>  <ALogP>
3.3042

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01600

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKRXIURAUNDFJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C=C(C1=CC=CC=C1)C2=CC=CC=C2)C

>  <Precursor_InChI>
InChI=1S/C15H14S/c1-16-12-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3

>  <Precursor_InChIKey>
GKRXIURAUNDFJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.0816

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 13.8564 -0.5 0.0 0
M  V30 7 C 12.9903 1.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 1.5 0.0 0
M  V30 11 N 13.8564 1.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 C 15.5884 -0.5 0.0 0
M  V30 15 C 13.8564 2.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 16.4544 0.0 0.0 0
M  V30 18 C 14.7224 3.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 O 15.5884 2.5 0.0 0
M  V30 22 O 14.7224 4.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 N 17.3205 -1.4999 0.0 0
M  V30 25 C 18.1865 0.0 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.9999 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\FH@JENiCBjem`@cIDeDeDieddheChbdjjjZZjijijj@@@ !BbGwW_X`BupJH_Wx@uwvH@hc|u?sW@gx@bGwW_]]}bOsW?M_|bGu~@M]}uwu~Oxc|u?q~@Ha}uwwW@m]}upKW_P

>  <Molecule Name>
BTM01601

>  <Molecule Name 2>
BTM01601

>  <InChI>
InChI=1S/C23H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-33-17-19(22(30)25-16-21(28)29)26-20(27)14-13-18(24)23(31)32/h18-19H,2-17,24H2,1H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
NLPSWUCOFOIDMJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H43N3O6S

>  <Major_Isotope_Mass>
489.287257

>  <ALogP>
-5.7712

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01601

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFDNZQUBFCYTIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCBr

>  <Precursor_InChI>
InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3

>  <Precursor_InChIKey>
BFDNZQUBFCYTIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.1296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 CHG=1
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.049 1.299 0.0 0
M  V30 7 C 0.549 1.299 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C -2.598 -0.75 0.0 0
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.25 0.0 0
M  V30 15 O -1.299 -4.5 0.0 0
M  V30 16 O -3.8971 1.5 0.0 0
M  V30 17 O -5.1961 -0.75 0.0 0
M  V30 18 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`rDL\T{pX`bLSdRTbaTTrbuZjjjjfh@@ !B_c~H_Wx?bGvUKu|VbOq~Oxb}uwvHoXc|_c}~Owx@bKvH_P

>  <Molecule Name>
BTM01602

>  <Molecule Name 2>
BTM01602

>  <InChI>
InChI=1S/C10H18ClNO6/c1-12(2,4-3-11)9-7(15)5(13)6(14)8(18-9)10(16)17/h5-9,13-15H,3-4H2,1-2H3/p+1

>  <InChiKey>
CURQMENSYIHCKB-UHFFFAOYSA-O

>  <SMILES>
C([N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)CCl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19ClNO6

>  <Major_Isotope_Mass>
284.09009

>  <ALogP>
-2.4227

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01602

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQMAANNAZKNUDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(N(C)C)CCl

>  <Precursor_InChI>
InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3

>  <Precursor_InChIKey>
WQMAANNAZKNUDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0501

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 10.3923 -1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficHr@J\UVUlezL@QdbRbRbbfjRbeeUUMSUSTp@@ !BuwvH_]\Bb@KW_Wx@bGwW@m\Bb@JH@gx?_`CW_Wx@u?rH@m]}bGu~@Gx?upI~@M]}

>  <Molecule Name>
BTM01603

>  <Molecule Name 2>
BTM01603

>  <InChI>
InChI=1S/C14H26N4O6S/c1-18(2)5-6-25-8-10(13(22)16-7-12(20)21)17-11(19)4-3-9(15)14(23)24/h9-10H,3-8,15H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

>  <InChiKey>
WIKVSWNLUZDSLC-UHFFFAOYSA-N

>  <SMILES>
C(N(C)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26N4O6S

>  <Major_Isotope_Mass>
378.157306

>  <ALogP>
-2.4251

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01603

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQMAANNAZKNUDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(N(C)C)CCl

>  <Precursor_InChI>
InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3

>  <Precursor_InChIKey>
WQMAANNAZKNUDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0501

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 O 2.598 3.0 0.0 0
M  V30 9 C 4.3301 3.0 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 6.0621 2.9999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 7.7942 1.0 0.0 0
M  V30 21 C 4.3301 -2.9999 0.0 0
M  V30 22 C 8.6602 1.5 0.0 0
M  V30 23 C 3.4641 -3.4999 0.0 0
M  V30 24 C 8.6602 2.5 0.0 0
M  V30 25 C 3.4641 -4.4999 0.0 0
M  V30 26 C 9.5262 3.0 0.0 0
M  V30 27 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ap@@HIrVkIMrsZ}jjjheMUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}_`CW_M]|Msu~@M]|uwpwOP

>  <Molecule Name>
BTM01604

>  <Molecule Name 2>
BTM01604

>  <InChI>
InChI=1S/C20H38O7/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)26-20-17(23)15(21)16(22)18(27-20)19(24)25/h14-18,20-23H,3-13H2,1-2H3,(H,24,25)

>  <InChiKey>
MVFBZZYXOABHHR-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCCCCC)CCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O7

>  <Major_Isotope_Mass>
390.261754

>  <ALogP>
-5.2208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01604

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFAQYGTZIMVBFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCC)CCCCCC

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3

>  <Precursor_InChIKey>
FFAQYGTZIMVBFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 O 7.4282 0.6339 0.0 0
M  V30 3 O 6.4282 2.366 0.0 0
M  V30 4 O 6.0621 0.9999 0.0 0
M  V30 5 O 7.7942 1.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0 CFG=2
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.9282 -1.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 7.7942 -2.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 8.6602 -3.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 8.6602 -4.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@R@HHpP@QddatRRRRRRuUUUUTJT@@ !BWrfUDHc|_c}~@H`BupJH_]]}bOsW?Ha}uwvH?M_|bGwW_Xc|

>  <Molecule Name>
BTM01605

>  <Molecule Name 2>
BTM01605

>  <InChI>
InChI=1S/C14H30O4S/c1-3-5-7-9-11-13-14(18-19(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)

>  <InChiKey>
LMJGYGNLFQGUMK-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCCCCC)CCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O4S

>  <Major_Isotope_Mass>
294.18648

>  <ALogP>
-3.6249

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01605

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFAQYGTZIMVBFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCC)CCCCCC

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3

>  <Precursor_InChIKey>
FFAQYGTZIMVBFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.4999 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 N 7.7942 0.0 0.0 0
M  V30 4 N 6.0621 0.0 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 O 8.6602 -1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 9.5262 -2.0 0.0 0
M  V30 11 O 9.5262 1.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 C 10.3923 -1.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 8.6602 -3.5 0.0 0
M  V30 19 O 10.3923 -3.5 0.0 0
M  V30 20 O 11.2583 -2.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Qp@DX@qWhisdTRTRTRfRbuVgMUUUUSUT@@ !B_`BH@m\BbKwWoWx?b@KW@ha}_`BH_]^}_c~H?H`Bu?sWoXb}bKwWo]\Bu{t

>  <Molecule Name>
BTM01606

>  <Molecule Name 2>
BTM01606

>  <InChI>
InChI=1S/C14H26N2O7/c1-2-3-4-5-6-7-15-14(22)16-12-10(19)8(17)9(18)11(23-12)13(20)21/h8-12,17-19H,2-7H2,1H3,(H,20,21)(H2,15,16,22)

>  <InChiKey>
DPUMCHINCGZLAH-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCCCCCC)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26N2O7

>  <Major_Isotope_Mass>
334.174001

>  <ALogP>
-3.9557

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01606

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LDNJCDRFTFLQLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCCCCCC)N

>  <Precursor_InChI>
InChI=1S/C8H18N2O/c1-2-3-4-5-6-7-10-8(9)11/h2-7H2,1H3,(H3,9,10,11)

>  <Precursor_InChIKey>
LDNJCDRFTFLQLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1419

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ap@@HIrVkIMrsZ~jjjheMUUUUUUMM@QVF` !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}uwq~@@

>  <Molecule Name>
BTM01607

>  <Molecule Name 2>
BTM01607

>  <InChI>
InChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h2-3,5-6,15-18,20-23H,4,7-14H2,1H3,(H,24,25)/b3-2-,6-5+

>  <InChiKey>
AVNMSJUNMYNTHT-NDEAWQBTSA-N

>  <SMILES>
C(CCCCCCC/C=C/C/C=C\C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H34O7

>  <Major_Isotope_Mass>
386.230453

>  <ALogP>
-2.1283

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01607

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IHRPKOQVBCPMQH-NDEAWQBTSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C/C/C=C\C)O

>  <Precursor_InChI>
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3/b3-2-,6-5+

>  <Precursor_InChIKey>
IHRPKOQVBCPMQH-NDEAWQBTSA-N

>  <Precursor_Major_Isotope_Mass>
210.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@R@HHpP@QddarRRRRRRuUUTtpDV`h !B|wbt^M]}bGwW?M]}upKW_]_|uwwW@m]}u?sW_]\BuwwW?Gx@

>  <Molecule Name>
BTM01608

>  <Molecule Name 2>
BTM01608

>  <InChI>
InChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-3,5-6H,4,7-14H2,1H3,(H,15,16,17)/b3-2-,6-5+

>  <InChiKey>
MNSJIRJMVAVUSE-NDEAWQBTSA-N

>  <SMILES>
C(CCCCCCC/C=C/C/C=C\C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O4S

>  <Major_Isotope_Mass>
290.15518

>  <ALogP>
-0.5324

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01608

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IHRPKOQVBCPMQH-NDEAWQBTSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C/C/C=C\C)O

>  <Precursor_InChI>
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3/b3-2-,6-5+

>  <Precursor_InChIKey>
IHRPKOQVBCPMQH-NDEAWQBTSA-N

>  <Precursor_Major_Isotope_Mass>
210.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}[{BTgKUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|tnM|VeZ|UxAW`wqZUxM|VMK`

>  <Molecule Name>
BTM01609

>  <Molecule Name 2>
BTM01609

>  <InChI>
InChI=1S/C16H28O7/c1-8(2)9-4-6-16(3,7-5-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
ZNJMQEVQEXEBPV-UHFFFAOYSA-N

>  <SMILES>
O(C1(CCC(CC1)C(C)C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.6612

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01609

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMLYGGFIXXLYQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1(CCC(CC1)C(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
CMLYGGFIXXLYQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 N 16.4544 0.0 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 O 16.4544 -2.0 0.0 0
M  V30 11 N 14.7224 -2.0 0.0 0
M  V30 12 O 11.2583 1.0 0.0 0
M  V30 13 O 10.3923 -0.5 0.0 0
M  V30 14 O 17.3205 -1.4999 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 C 14.7224 -3.0 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 13.8564 -3.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 O 12.9903 -2.9999 0.0 0
M  V30 23 O 13.8564 -4.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 N 19.9185 0.9999 0.0 0
M  V30 26 C 20.7846 -0.5 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 O 21.6506 0.0 0.0 0
M  V30 29 O 20.7846 -1.4999 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\AH@JEAiMCKJfmc`@cIDeDeEEMldeDh]DTddjjjYfjjZjZjj`@@ !BuwvH_]\Bb@KW_Wx@bGwW@m\Bb@I~Ox`B_`CW_Xa}bGwW@h`Bb@KWoWx@bGvHoWx?upJH@gx@uwvH_Xc|bGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM01610

>  <Molecule Name 2>
BTM01610

>  <InChI>
InChI=1S/C25H45N3O8S/c1-2-3-4-5-6-7-8-9-10-11-15-36-23(32)14-16-37-18-20(24(33)27-17-22(30)31)28-21(29)13-12-19(26)25(34)35/h19-20H,2-18,26H2,1H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)

>  <InChiKey>
ZKKIBIMAJYBLKC-UHFFFAOYSA-N

>  <SMILES>
C(CC(=O)OCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H45N3O8S

>  <Major_Isotope_Mass>
547.292736

>  <ALogP>
-5.5279

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01610

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBOSTUDLECTMNL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(=O)OCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3

>  <Precursor_InChIKey>
PBOSTUDLECTMNL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.2089

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 O 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 O 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 O 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 O 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPG@@@DBNIMKODjamghTfyYm_UUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01611

>  <Molecule Name 2>
BTM01611

>  <InChI>
InChI=1S/C20H38O14/c21-1-2-27-3-4-28-5-6-29-7-8-30-9-10-31-11-12-32-13-14-33-20-17(24)15(22)16(23)18(34-20)19(25)26/h15-18,20-24H,1-14H2,(H,25,26)

>  <InChiKey>
PQAUIKUWOOOGMY-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCO)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O14

>  <Major_Isotope_Mass>
502.226156

>  <ALogP>
-3.3275

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01611

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPJRQAIZZQMSCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCO)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2

>  <Precursor_InChIKey>
XPJRQAIZZQMSCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.194

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 7.7942 -3.0 0.0 0
M  V30 13 C 9.5262 -3.0 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 8.6602 -3.4999 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 13 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqr@IAW[rQsO\@QdbbTRbRRbLqRTTlMFj`jAfFjfi`@@ !BupJH@m^}_`BHo]_|_c?W@hc|_c?Wo]^}_`BHo]^}bKu~Owx?b@I~Oxb}bKvH?H`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM01612

>  <Molecule Name 2>
BTM01612

>  <InChI>
InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
OOFSDLPAAPKBNR-UHFFFAOYSA-N

>  <SMILES>
O=CCC(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25N3O7S

>  <Major_Isotope_Mass>
439.141321

>  <ALogP>
-1.1999

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01612

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

>  <Precursor_SMILE>
O=C/C=C/C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

>  <Precursor_InChIKey>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

>  <Precursor_Major_Isotope_Mass>
132.0575

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 O 11.2583 1.0 0.0 0
M  V30 5 N 10.3923 -0.5 0.0 0
M  V30 6 C 13.8564 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 N 14.7224 0.0 0.0 0
M  V30 9 C 13.8564 -1.5 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 14.7224 -1.9999 0.0 0
M  V30 13 N 12.9903 -2.0 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 O 15.5884 -1.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 C 12.9903 -3.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 C 12.1243 -3.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 O 11.2583 -3.0 0.0 0
M  V30 24 O 12.1243 -4.5 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 N 18.1865 0.9999 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 O 19.9185 0.0 0.0 0
M  V30 30 O 19.0525 -1.4999 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTRNH@BNCIlMGFnck`@cIEEeDeDieddheChbdjZjiijjfjfjh@@ !Bu?rH?Gx@uwvH_]_|bOq~O}]}bGvH_]]}upI~Ox`B_c?W_Xa}uwwW?Hc|upI~O}]}_`BH_]_|_c~H?M]}upKW_]_|uwt

>  <Molecule Name>
BTM01613

>  <Molecule Name 2>
BTM01613

>  <InChI>
InChI=1S/C23H42N4O7S/c1-2-3-4-5-6-7-8-9-10-11-14-25-23(34)35-16-18(21(31)26-15-20(29)30)27-19(28)13-12-17(24)22(32)33/h17-18H,2-16,24H2,1H3,(H,25,34)(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
NVNRXJIGQYKXFQ-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42N4O7S

>  <Major_Isotope_Mass>
518.277421

>  <ALogP>
-5.5996

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01613

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YIDSTEJLDQMWBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

>  <Precursor_InChIKey>
YIDSTEJLDQMWBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.1936

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 9.5262 -1.9999 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 N 12.9903 0.0 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 7.7942 3.0 0.0 0
M  V30 25 C 12.9903 0.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 8.6602 2.5 0.0 0
M  V30 28 O 7.7942 4.0 0.0 0
M  V30 29 O 12.9903 1.9999 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZAH@BNKJklCHemco`P@cIEEeEDhheLmedheG@bjZjBXahjYff@@@ !BbGwWoWx?b@KW?Ha}u{u~@Gx?b@KW?H`Bu?rHo]]}bKu~@M^}_`BH@hc|u?sW?Hb}u{wWoWx@bKu~O}_|_`CWoP

>  <Molecule Name>
BTM01614

>  <Molecule Name 2>
BTM01614

>  <InChI>
InChI=1S/C19H23N5O8S/c1-10-2-3-11(22-9-25)6-13(10)24-19(32)33-8-14(17(29)21-7-16(27)28)23-15(26)5-4-12(20)18(30)31/h2-3,6,12,14H,4-5,7-8,20H2,1H3,(H,21,29)(H,23,26)(H,24,32)(H,27,28)(H,30,31)

>  <InChiKey>
VDTZRYZPKDYASZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N=C=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H23N5O8S

>  <Major_Isotope_Mass>
481.126734

>  <ALogP>
-1.4033

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01614

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1N=C=O)N=C=O)C

>  <Precursor_InChI>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

>  <Precursor_InChIKey>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.0429

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 N 11.2583 -3.0 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 12.1243 -3.5 0.0 0
M  V30 25 C 12.9903 -2.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 8.6602 2.5 0.0 0
M  V30 28 O 7.7942 4.0 0.0 0
M  V30 29 O 12.9903 -4.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 16 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZAH@BNKLklC@emco`P@cIEEeEDhdieBddhmGOBjZjBXFhiiff@@@ !BuwvHoWx?upJH?M]}bKu~@M\B_c~H?M\BbOsWo]^}_`BHoWx@u?q~Oxc|bOsWo]]}bKvHoWx@u{u~Oxc|_`BHoP

>  <Molecule Name>
BTM01615

>  <Molecule Name 2>
BTM01615

>  <InChI>
InChI=1S/C19H23N5O8S/c1-10-2-3-11(6-13(10)22-9-25)23-19(32)33-8-14(17(29)21-7-16(27)28)24-15(26)5-4-12(20)18(30)31/h2-3,6,12,14H,4-5,7-8,20H2,1H3,(H,21,29)(H,23,32)(H,24,26)(H,27,28)(H,30,31)

>  <InChiKey>
WCSNWDSXIWFINS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1N=C=O)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H23N5O8S

>  <Major_Isotope_Mass>
481.126734

>  <ALogP>
-1.4033

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01615

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1N=C=O)N=C=O)C

>  <Precursor_InChI>
InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

>  <Precursor_InChIKey>
DVKJHBMWWAPEIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.0429

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 N 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 11.2583 -2.0 0.0 0
M  V30 11 N 9.5262 -2.0 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 9.5262 -3.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 8.6602 -3.5 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 7.7942 -3.0 0.0 0
M  V30 23 O 8.6602 -4.5 0.0 0
M  V30 24 O 2.598 0.0 0.0 0
M  V30 25 N 14.7224 1.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 16.4544 0.0 0.0 0
M  V30 29 O 15.5884 -1.5 0.0 0
M  V30 30 O 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lEH@JEAiMCKJfnmck`@cIDeDeEEMldeDh]EKUUSLuUSUSL`@@ !Bb@KW@ha}uwvH@gx?upJH_]]}bGu~@M]}_c~H@gx?upJH_Xa}uwvH@h`B_c?W@gx@bGwW_Wx?b@I~O}\Buwt

>  <Molecule Name>
BTM01616

>  <Molecule Name 2>
BTM01616

>  <InChI>
InChI=1S/C18H27N3O10S/c1-2-15(25)30-6-7-31-16(26)5-8-32-10-12(17(27)20-9-14(23)24)21-13(22)4-3-11(19)18(28)29/h2,11-12H,1,3-10,19H2,(H,20,27)(H,21,22)(H,23,24)(H,28,29)

>  <InChiKey>
RVPBRKYYXMXNGL-UHFFFAOYSA-N

>  <SMILES>
C(C=C)(OCCOC(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H27N3O10S

>  <Major_Isotope_Mass>
477.141715

>  <ALogP>
-2.1779

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01616

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUDUQBURMYMBIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C)(OCCOC(C=C)=O)=O

>  <Precursor_InChI>
InChI=1S/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2

>  <Precursor_InChIKey>
KUDUQBURMYMBIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0579

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 10.9414 1.299 0.0 0
M  V30 2 C 11.6914 0.0 0.0 0
M  V30 3 F 12.9904 0.75 0.0 0
M  V30 4 F 12.4414 -1.299 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 F 9.6423 -2.049 0.0 0
M  V30 7 F 11.1423 -2.049 0.0 0
M  V30 8 C 9.0933 0.0 0.0 0
M  V30 9 F 9.8433 1.299 0.0 0
M  V30 10 F 8.3433 1.299 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 F 7.0442 -2.049 0.0 0
M  V30 13 F 8.5442 -2.049 0.0 0
M  V30 14 C 6.4952 0.0 0.0 0
M  V30 15 F 7.2452 1.299 0.0 0
M  V30 16 F 5.7452 1.299 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 F 4.4461 -2.049 0.0 0
M  V30 19 F 5.9461 -2.049 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 F 3.1471 -1.299 0.0 0
M  V30 22 F 2.3971 0.0 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 O 5.1961 2.25 0.0 0
M  V30 25 O 2.598 2.25 0.0 0
M  V30 26 C 2.598 3.75 0.0 0
M  V30 27 O 1.299 4.5 0.0 0
M  V30 28 C 3.8971 4.5 0.0 0
M  V30 29 C 1.299 6.0 0.0 0
M  V30 30 O 5.1961 3.75 0.0 0
M  V30 31 C 3.8971 6.0 0.0 0
M  V30 32 C 0.0 6.75 0.0 0
M  V30 33 C 2.598 6.75 0.0 0
M  V30 34 O 5.1961 6.75 0.0 0
M  V30 35 O -1.299 6.0 0.0 0
M  V30 36 O 0.0 8.25 0.0 0
M  V30 37 O 2.598 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPAO@NaekhT\RPIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdLbdLadLadLadLrbTTrb^AjjjjjjjfjjjZ`@@ !B_g\ZypcV~zulJ~Lko|qcEJpT~zulJ~Lko|qcEJpT_qMlJ~Lk~vIcEJpT~zu~]?mb~zw~}wob~zu~\@]m_g]{xoobnJw{k_mm

>  <Molecule Name>
BTM01617

>  <Molecule Name 2>
BTM01617

>  <InChI>
InChI=1S/C14H9F15O8/c15-8(16,7(35)37-6-3(32)1(30)2(31)4(36-6)5(33)34)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h1-4,6,30-32H,(H,33,34)

>  <InChiKey>
MNCPGRFXZPPWRU-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H9F15O8

>  <Major_Isotope_Mass>
590.005791

>  <ALogP>
2.0057

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01617

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGREZUHAYWORS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

>  <Precursor_InChIKey>
SNGREZUHAYWORS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
413.9737

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 13.5395 1.299 0.0 0
M  V30 2 C 14.2895 0.0 0.0 0
M  V30 3 F 15.5886 0.75 0.0 0
M  V30 4 F 15.0395 -1.299 0.0 0
M  V30 5 C 12.9905 -0.75 0.0 0
M  V30 6 F 12.2404 -2.049 0.0 0
M  V30 7 F 13.7405 -2.049 0.0 0
M  V30 8 C 11.6914 0.0 0.0 0
M  V30 9 F 12.4414 1.299 0.0 0
M  V30 10 F 10.9414 1.299 0.0 0
M  V30 11 C 10.3924 -0.75 0.0 0
M  V30 12 F 9.6423 -2.049 0.0 0
M  V30 13 F 11.1424 -2.049 0.0 0
M  V30 14 C 9.0933 0.0 0.0 0
M  V30 15 F 9.8433 1.299 0.0 0
M  V30 16 F 8.3433 1.299 0.0 0
M  V30 17 C 7.7943 -0.75 0.0 0
M  V30 18 F 7.0442 -2.049 0.0 0
M  V30 19 F 8.5443 -2.049 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 F 5.7452 -1.299 0.0 0
M  V30 22 F 4.9952 0.0 0.0 0
M  V30 23 C 6.4952 1.5 0.0 0
M  V30 24 O 7.7943 2.25 0.0 0
M  V30 25 N 5.1962 2.25 0.0 0
M  V30 26 C 3.8971 1.5 0.0 0
M  V30 27 C 2.5981 2.25 0.0 0
M  V30 28 O 2.5981 3.75 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgacpA}v\D`bPqHTdFR@iBTajPMHNdORDYAL`VPkHYEHYCHYCHYCHYdiUUUUUUUMS@@@ !B_c]WubVg~Ft\RrMK@FpcUAqT~Ft\RrMK@FpcUAqT@FL\RrMK~FHcUAqT~Fu~M?ab~FwxXgxH~Ft

>  <Molecule Name>
BTM01618

>  <Molecule Name 2>
BTM01618

>  <InChI>
InChI=1S/C10H4F15NO3/c11-4(12,3(29)26-1-2(27)28)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1H2,(H,26,29)(H,27,28)

>  <InChiKey>
KZYDHGQYENTJQK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H4F15NO3

>  <Major_Isotope_Mass>
470.995166

>  <ALogP>
2.9713

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01618

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGREZUHAYWORS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

>  <Precursor_InChIKey>
SNGREZUHAYWORS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
413.9737

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVkWR[efu}UUUUQJZjjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01619

>  <Molecule Name 2>
BTM01619

>  <InChI>
InChI=1S/C22H42O8/c23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-29-22-19(26)17(24)18(25)20(30-22)21(27)28/h17-20,22-26H,1-16H2,(H,27,28)

>  <InChiKey>
PYSMJKCPYNJCPQ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O8

>  <Major_Isotope_Mass>
434.287968

>  <ALogP>
-6.5741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01619

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCCCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

>  <Precursor_InChIKey>
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffuAR@HHpRh@cIICddddddddmUUUUUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01620

>  <Molecule Name 2>
BTM01620

>  <InChI>
InChI=1S/C16H34O5S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h17H,1-16H2,(H,18,19,20)

>  <InChiKey>
NQIAOHKKZSCOMJ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O5S

>  <Major_Isotope_Mass>
338.212695

>  <ALogP>
-4.9782

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01620

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCCCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

>  <Precursor_InChIKey>
GJBXIPOYHVMPQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.4282 3.366 0.0 0
M  V30 5 C 6.4282 3.366 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.2942 3.866 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 8.2942 4.866 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 N 7.7942 0.0 0.0 0
M  V30 14 C 9.1602 5.366 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 9.1602 6.366 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 10.0262 6.866 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 C 10.0262 7.866 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpr@NFgis^{N@HrQQKQIQJYYIJIQsAJjjiijjfZZ@@ !Bb@KW@`A~?HcWoXb}upI~Ox`Bu{vHo]^}bKu~O}\B_c~H@m^}u{vHo]\BupI~Ox`B_`CWoWx?upH

>  <Molecule Name>
BTM01621

>  <Molecule Name 2>
BTM01621

>  <InChI>
InChI=1S/C19H31N3O6S/c1-2-3-4-5-6-12-9-15(12)29-11-14(18(26)21-10-17(24)25)22-16(23)8-7-13(20)19(27)28/h2,12-15H,1,3-11,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
HKUSGQPPUURKGU-UHFFFAOYSA-N

>  <SMILES>
C1(C(C1)CCCCC=C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31N3O6S

>  <Major_Isotope_Mass>
429.193357

>  <ALogP>
-2.1243

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01621

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTKZFNRBOSZJJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
IC1C(C1)CCCCC=C

>  <Precursor_InChI>
InChI=1S/C9H15I/c1-2-3-4-5-6-8-7-9(8)10/h2,8-9H,1,3-7H2

>  <Precursor_InChIKey>
PTKZFNRBOSZJJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0218

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{qr@ANGjpV}Wl@QdbbRTRRbtqRTTljijfZZjZfABd@ !Bb@KW@ha}_`CW_X`Bb@KW@gx?bGvH_]]}uwvH_X`B_c?W@gx?uwvH_]\Bb@I~Owx@uwu~O}\B

>  <Molecule Name>
BTM01622

>  <Molecule Name 2>
BTM01622

>  <InChI>
InChI=1S/C17H27N3O7S/c1-2-3-4-11(7-8-21)28-10-13(16(25)19-9-15(23)24)20-14(22)6-5-12(18)17(26)27/h3-4,8,11-13H,2,5-7,9-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/b4-3+

>  <InChiKey>
NSKKKTMBTCVYKT-ONEGZZNKSA-N

>  <SMILES>
C(CC(/C=C/CC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H27N3O7S

>  <Major_Isotope_Mass>
417.156971

>  <ALogP>
-2.643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01622

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SATICYYAWWYRAM-VNKDHWASSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/CC)=O

>  <Precursor_InChI>
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+

>  <Precursor_InChIKey>
SATICYYAWWYRAM-VNKDHWASSA-N

>  <Precursor_Major_Isotope_Mass>
110.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 S 1.732 -0.5 0.0 0 CHG=1 CFG=2
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 N 3.4641 1.5 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 4.6961 2.366 0.0 0
M  V30 14 C 6.0621 1.9999 0.0 0
M  V30 15 C 5.6961 0.6339 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 23 C -2.098 -2.866 0.0 0
M  V30 24 C -3.4641 -2.4999 0.0 0
M  V30 25 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 8 9
M  V30 26 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikQADJBHBHXDLgHhhihhYDxdliNBrVejjjh@JiHLh@@ !B_c~Ho]^}bOq~O}_|_c?WoXa}u{u~@Hc|mGos^}_|y{t~@C\bMrH~@M_|u{ws^KQx

>  <Molecule Name>
BTM01623

>  <Molecule Name 2>
BTM01623

>  <InChI>
InChI=1S/C20H28ClN2OS/c1-19(2,3)15-10-8-14(9-11-15)13-25(7)16-12-22-23(20(4,5)6)18(24)17(16)21/h8-12H,13H2,1-7H3/q+1

>  <InChiKey>
SIMUKSDLPLWINY-UHFFFAOYSA-N

>  <SMILES>
N=1N(C(C(=C(C1)[S+](CC2=CC=C(C=C2)C(C)(C)C)C)Cl)=O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28ClN2OS

>  <Major_Isotope_Mass>
379.161087

>  <ALogP>
5.249

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01623

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1N(C(C(=C(C1)SCC2=CC=C(C=C2)C(C)(C)C)Cl)=O)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

>  <Precursor_InChIKey>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
364.1376

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAH@@HIrVkNCdTtRbfRtLPeMUUUSUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwq~Os\}

>  <Molecule Name>
BTM01624

>  <Molecule Name 2>
BTM01624

>  <InChI>
InChI=1S/C10H16O9/c1-3(17-2)9(16)19-10-6(13)4(11)5(12)7(18-10)8(14)15/h3-7,10-13H,1-2H3,(H,14,15)

>  <InChiKey>
PXMZPSWKQKCVDR-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O9

>  <Major_Isotope_Mass>
280.079432

>  <ALogP>
-2.1996

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01624

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICPWFHKNYYRBSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(C)OC

>  <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)

>  <Precursor_InChIKey>
ICPWFHKNYYRBSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVB@DBiUIeeyjjfcB@@ !B_`CW?Hc|uwvH_Wx@u?rH?Gx@uwt

>  <Molecule Name>
BTM01625

>  <Molecule Name 2>
BTM01625

>  <InChI>
InChI=1S/C6H11NO4/c1-4(11-2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)

>  <InChiKey>
ZCRXDKAPVXBQLK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(C)OC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H11NO4

>  <Major_Isotope_Mass>
161.068808

>  <ALogP>
-1.234

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01625

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICPWFHKNYYRBSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(C)OC

>  <Precursor_InChI>
InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)

>  <Precursor_InChIKey>
ICPWFHKNYYRBSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9467 -10.8336 0.0 0
M  V30 2 C -2.4818 -9.4027 0.0 0
M  V30 3 C -3.4885 -8.2847 0.0 0
M  V30 4 C -1.0102 -9.0899 0.0 0
M  V30 5 C -3.0236 -6.8538 0.0 0
M  V30 6 C -0.5453 -7.6591 0.0 0
M  V30 7 C -1.552 -6.541 0.0 0 CFG=2
M  V30 8 C -4.0303 -5.7358 0.0 0
M  V30 9 C -1.087 -5.1102 0.0 0 CFG=2
M  V30 10 C -0.0803 -6.2282 0.0 0
M  V30 11 C -3.5654 -4.3049 0.0 0
M  V30 12 C -2.0937 -3.9921 0.0 0 CFG=1
M  V30 13 C 0.3845 -4.7974 0.0 0
M  V30 14 C -1.6288 -2.5612 0.0 0 CFG=1
M  V30 15 C 0.8494 -3.3665 0.0 0
M  V30 16 C -0.1572 -2.2484 0.0 0 CFG=2
M  V30 17 C -2.3811 -1.2583 0.0 0
M  V30 18 C 0.0 -0.7522 0.0 0 CFG=2
M  V30 19 C 1.2811 -1.9183 0.0 0
M  V30 20 C -1.3744 -0.1403 0.0 0
M  V30 21 O 1.3029 0.0 0.0 0
M  V30 22 C 1.2467 -1.302 0.0 0
M  V30 23 C 2.6058 -0.7522 0.0 0
M  V30 24 O 2.6058 -2.2567 0.0 0
M  V30 25 C 3.9087 0.0 0.0 0
M  V30 26 C 3.9087 -3.0089 0.0 0
M  V30 27 O 3.9087 1.5044 0.0 0
M  V30 28 C 5.2117 -0.7522 0.0 0
M  V30 29 C 3.9087 -4.5134 0.0 0
M  V30 30 C 5.2117 -2.2567 0.0 0
M  V30 31 O 6.5146 0.0 0.0 0
M  V30 32 O 2.6058 -5.2657 0.0 0
M  V30 33 O 5.2117 -5.2657 0.0 0
M  V30 34 O 6.5146 -3.0089 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 7
M  V30 35 1 12 11 CFG=1
M  V30 36 1 15 16
M  V30 37 1 18 20
M  V30 38 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@Bnego`X\bbRfbTJTtRatRbfTUCBfcgdVVusSUUUUUUUUSUULLHQZRr^JI@@ !Bw]h}aWx\O]h}vgx\OXT}vgx\O]h}aWx\O]h}vgx\@rdCEkWMERK]VjH@OXW~h}wZwTU~GCuE_bO]vcwZ`hW]a]uE

>  <Molecule Name>
BTM01626

>  <Molecule Name 2>
BTM01626

>  <InChI>
InChI=1S/C26H38O8/c1-24-9-6-14(27)12-13(24)4-5-15-16(24)7-10-25(2)17(15)8-11-26(25,3)34-23-20(30)18(28)19(29)21(33-23)22(31)32/h12,15-21,23,28-30H,4-11H2,1-3H3,(H,31,32)/t15-,16+,17+,18?,19?,20?,21?,23?,24+,25+,26+/m1/s1

>  <InChiKey>
OIUSIMZHVMRLJU-ZSKGPPBXSA-N

>  <SMILES>
[C@]12(C(=CC(CC1)=O)CC[C@@H]3[C@@H]2CC[C@@]4([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C)CC[C@H]43)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H38O8

>  <Major_Isotope_Mass>
478.256668

>  <ALogP>
-0.6346

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01626

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GCKMFJBGXUYNAG-HLXURNFRSA-N

>  <Precursor_SMILE>
[C@]12(C(=CC(CC1)=O)CC[C@@H]3[C@@H]2CC[C@@]4([C@](O)(C)CC[C@H]43)C)C

>  <Precursor_InChI>
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

>  <Precursor_InChIKey>
GCKMFJBGXUYNAG-HLXURNFRSA-N

>  <Precursor_Major_Isotope_Mass>
302.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 7.0442 -6.549 0.0 0
M  V30 2 C 7.7942 -5.25 0.0 0
M  V30 3 F 9.0933 -6.0 0.0 0
M  V30 4 F 8.5442 -3.9509 0.0 0
M  V30 5 C 6.4952 -4.5 0.0 0
M  V30 6 F 5.7452 -5.799 0.0 0
M  V30 7 F 4.9952 -4.5 0.0 0
M  V30 8 C 6.4952 -3.0 0.0 0
M  V30 9 F 7.2452 -1.7009 0.0 0
M  V30 10 F 7.9952 -3.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 F 4.4462 -3.549 0.0 0
M  V30 13 F 3.6962 -2.2499 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 F 5.9461 0.549 0.0 0
M  V30 16 F 6.6961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 F 4.6471 1.299 0.0 0
M  V30 19 F 3.1471 1.299 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 O 2.598 -2.25 0.0 0
M  V30 22 O 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 O 0.0 -2.25 0.0 0
M  V30 25 C -1.299 0.0 0.0 0
M  V30 26 C -1.299 -3.0 0.0 0
M  V30 27 O -1.299 1.5 0.0 0
M  V30 28 C -2.598 -0.75 0.0 0
M  V30 29 C -1.299 -4.5 0.0 0
M  V30 30 C -2.598 -2.25 0.0 0
M  V30 31 O -3.8971 0.0 0.0 0
M  V30 32 O 0.0 -5.25 0.0 0
M  V30 33 O -2.598 -5.25 0.0 0
M  V30 34 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPAK@Bjnego`XPIABPpdJIAbPDdIICRPLdGICrPbdDiCHiCHYCHYCHYeDhieEm]UUUUUUMUUTu@@@ !B_g@HRQjh~vIcEJpT~zulJ~Lko|qcEJpT_qMlJ~Lk~vIcEJpT~zu~]?mb~zw~}wob~vu~\@]m_g]{xoobnJw{k_mm

>  <Molecule Name>
BTM01627

>  <Molecule Name 2>
BTM01627

>  <InChI>
InChI=1S/C13H9F13O8/c14-8(15,7(32)34-6-3(29)1(27)2(28)4(33-6)5(30)31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4,6,27-29H,(H,30,31)

>  <InChiKey>
FLSAYLLOYBXJBE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H9F13O8

>  <Major_Isotope_Mass>
540.008984

>  <ALogP>
1.5141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01627

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F

>  <Precursor_InChI>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

>  <Precursor_InChIKey>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
363.9768

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 13.7405 0.549 0.0 0
M  V30 2 C 12.9904 -0.75 0.0 0
M  V30 3 F 14.2895 -1.5 0.0 0
M  V30 4 F 12.2404 -2.049 0.0 0
M  V30 5 C 11.6914 0.0 0.0 0
M  V30 6 F 12.4414 1.299 0.0 0
M  V30 7 F 10.9414 1.299 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 F 9.6423 -2.049 0.0 0
M  V30 10 F 11.1424 -2.049 0.0 0
M  V30 11 C 9.0933 0.0 0.0 0
M  V30 12 F 9.8433 1.299 0.0 0
M  V30 13 F 8.3433 1.299 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 F 7.0442 -2.049 0.0 0
M  V30 16 F 8.5443 -2.049 0.0 0
M  V30 17 C 6.4952 0.0 0.0 0
M  V30 18 F 5.7452 -1.299 0.0 0
M  V30 19 F 4.9952 0.0 0.0 0
M  V30 20 C 6.4952 1.5 0.0 0
M  V30 21 O 5.1961 2.25 0.0 0
M  V30 22 N 7.7942 2.25 0.0 0
M  V30 23 C 7.7942 3.75 0.0 0
M  V30 24 C 6.4952 4.5 0.0 0
M  V30 25 O 5.1961 3.75 0.0 0
M  V30 26 O 6.4952 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesabpJeGLD`bPqHTdFR@iBTajPMHNdORDYALadTadLadLadLrTjjjjjjfi`@@ !B_c]WubVg~Ft\RrMK~FHcUAqT@FL\RrMK@FpcUAqT~Ft\RrMK~FI~BOam~FKx[Wxw~FH

>  <Molecule Name>
BTM01628

>  <Molecule Name 2>
BTM01628

>  <InChI>
InChI=1S/C9H4F13NO3/c10-4(11,3(26)23-1-2(24)25)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h1H2,(H,23,26)(H,24,25)

>  <InChiKey>
PLVUWCSEWFMLHL-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(=O)NCC(O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H4F13NO3

>  <Major_Isotope_Mass>
420.99836

>  <ALogP>
2.4797

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01628

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(O)=O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F

>  <Precursor_InChI>
InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)

>  <Precursor_InChIKey>
ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
363.9768

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 O 14.2894 1.5 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPE@@@DBNIMKODbdfyYm_UVuUUQEFjjjjjijjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01629

>  <Molecule Name 2>
BTM01629

>  <InChI>
InChI=1S/C22H40O10/c1-2-3-4-5-6-7-8-9-10-11-16(23)30-14-12-29-13-15-31-22-19(26)17(24)18(25)20(32-22)21(27)28/h17-20,22,24-26H,2-15H2,1H3,(H,27,28)

>  <InChiKey>
CZLXWMUZVGVRQY-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O10

>  <Major_Isotope_Mass>
464.262147

>  <ALogP>
-4.8097

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01629

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGIMXKDCVCTHGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3

>  <Precursor_InChIKey>
WGIMXKDCVCTHGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.23

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 O 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 O 9.5262 1.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Ar@HHpSbc@BLddNRRRfRRRRRuUUMUUU@@@ !Bu@^KA?A|mwsp__A||Owp_OA}|Gsp?Wy?|Gsp__A||Owp_OC}|Gsp?_A||Owp_@

>  <Molecule Name>
BTM01630

>  <Molecule Name 2>
BTM01630

>  <InChI>
InChI=1S/C16H32O7S/c1-2-3-4-5-6-7-8-9-10-11-16(17)22-14-12-21-13-15-23-24(18,19)20/h2-15H2,1H3,(H,18,19,20)

>  <InChiKey>
UQBCWSVSAIPNRA-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOS(O)(=O)=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O7S

>  <Major_Isotope_Mass>
368.186874

>  <ALogP>
-3.2138

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01630

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGIMXKDCVCTHGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3

>  <Precursor_InChIKey>
WGIMXKDCVCTHGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.23

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooqr@ANwjpQsn|@QdbbRTRRbtrrRTRceUMTsSUUMTpHT` !BupJH@m]}_`BH_]\Bu?rH@gx?uwu~@Ha}uwvH_]\B_c~H@gx?uwvH_Xa}upJH@hc|_c?W_Wx@bGu~Ox`B

>  <Molecule Name>
BTM01631

>  <Molecule Name 2>
BTM01631

>  <InChI>
InChI=1S/C20H33N3O7S/c1-2-3-4-5-6-7-14(10-11-24)31-13-16(19(28)22-12-18(26)27)23-17(25)9-8-15(21)20(29)30/h6-7,11,14-16H,2-5,8-10,12-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/b7-6+

>  <InChiKey>
BBLFVQQRZGIZFV-VOTSOKGWSA-N

>  <SMILES>
O=CCC(/C=C/CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33N3O7S

>  <Major_Isotope_Mass>
459.203921

>  <ALogP>
-2.9634

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01631

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZQKTMZYLHNFPL-BLHCBFLLSA-N

>  <Precursor_SMILE>
O=C/C=C/C=C/CCCCC

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+

>  <Precursor_InChIKey>
JZQKTMZYLHNFPL-BLHCBFLLSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAH@@HIrVkArdwKMkwkHeMUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Msu~@M]|

>  <Molecule Name>
BTM01632

>  <Molecule Name 2>
BTM01632

>  <InChI>
InChI=1S/C13H24O9/c1-6(19-3)4-20-5-7(2)21-13-10(16)8(14)9(15)11(22-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

>  <InChiKey>
VFLSVAPAIQTOTP-UHFFFAOYSA-N

>  <SMILES>
C(C(OC)C)OCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O9

>  <Major_Isotope_Mass>
324.142032

>  <ALogP>
-2.2859

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01632

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOLPKOWCPVGUCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OC)C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(8)4-10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
FOLPKOWCPVGUCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1099

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglF`HSBGPBLddNbrTRuUUT@@ !B|wbt^Ha}uwvH@ha}_`BH@ha}b@JH_Wx@b@H

>  <Molecule Name>
BTM01633

>  <Molecule Name 2>
BTM01633

>  <InChI>
InChI=1S/C7H16O6S/c1-6(11-3)4-12-5-7(2)13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

>  <InChiKey>
YGKQUWKBXAGPIM-UHFFFAOYSA-N

>  <SMILES>
C(C(OC)C)OCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O6S

>  <Major_Isotope_Mass>
228.066759

>  <ALogP>
-0.69

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01633

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOLPKOWCPVGUCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OC)C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C7H16O3/c1-6(8)4-10-5-7(2)9-3/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
FOLPKOWCPVGUCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1099

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -3.4641 -1.4999 0.0 0
M  V30 23 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZJ{BTgKUUUUUUURGSL@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwwW?Cx@ystwpc_ByswW?Gx@u{t

>  <Molecule Name>
BTM01634

>  <Molecule Name 2>
BTM01634

>  <InChI>
InChI=1S/C16H28O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-14,16-19H,3-7H2,1-2H3,(H,20,21)/t9-,10-,11?,12?,13?,14?,16?

>  <InChiKey>
LQCJKZUHTRVBQX-KVIBABHYSA-N

>  <SMILES>
C[C@H](C)[C@@H]1CC[C@@H](COC2OC(C(O)=O)C(C(C2O)O)O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-1.1103

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01634

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHWTYGFHPHRQMP-MGCOHNPYSA-N

>  <Precursor_SMILE>
C[C@H](C)[C@@H]1CC[C@@H](CO)CC1

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3/t9-,10-

>  <Precursor_InChIKey>
KHWTYGFHPHRQMP-MGCOHNPYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0 CFG=1
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPyQIYQ]VjjjjQil@ !Bs?Hfp@AA@y\|r@AAHg_|ZDB~PK{|Z@AAOLaBmp

>  <Molecule Name>
BTM01635

>  <Molecule Name 2>
BTM01635

>  <InChI>
InChI=1S/C10H20O4S/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h8-10H,3-7H2,1-2H3,(H,11,12,13)/t9-,10-

>  <InChiKey>
UXRSZHZHAQLLFQ-MGCOHNPYSA-N

>  <SMILES>
C[C@H](C)[C@@H]1CC[C@@H](COS(O)(=O)=O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01635

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHWTYGFHPHRQMP-MGCOHNPYSA-N

>  <Precursor_SMILE>
C[C@H](C)[C@@H]1CC[C@@H](CO)CC1

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3/t9-,10-

>  <Precursor_InChIKey>
KHWTYGFHPHRQMP-MGCOHNPYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAp@@HIrVkIMrsZ}jITTmUUUP@P@@ !B_`CW@h`BbKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}_c}~O}^}

>  <Molecule Name>
BTM01636

>  <Molecule Name 2>
BTM01636

>  <InChI>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)

>  <InChiKey>
WVHAUDNUGBNUDZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O7

>  <Major_Isotope_Mass>
270.073953

>  <ALogP>
-0.1122

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01636

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

>  <Precursor_InChIKey>
ISWSIDIOOBJBQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
94.04186

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ~jheMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01637

>  <Molecule Name 2>
BTM01637

>  <InChI>
InChI=1S/C14H26O7/c1-2-3-4-5-6-7-8-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

>  <InChiKey>
SYLNWYZPTDDGMH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-3.7701

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01637

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyIIIZjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01638

>  <Molecule Name 2>
BTM01638

>  <InChI>
InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)

>  <InChiKey>
UZZYXUGECOQHPU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-2.1742

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01638

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.6591 0.157 0.0 0 CFG=1
M  V30 16 C -3.485 -1.4997 0.0 0
M  V30 17 C -3.4745 0.4999 0.0 0
M  V30 18 C -5.6327 0.3853 0.0 0
M  V30 19 C -4.5754 -0.8394 0.0 0
M  V30 20 C -4.3612 -1.9815 0.0 0
M  V30 21 C -6.1507 -0.47 0.0 0 CFG=1
M  V30 22 C -5.5074 1.3774 0.0 0
M  V30 23 C -6.4293 0.9899 0.0 0
M  V30 24 C -5.4973 -1.2269 0.0 0 CFG=2
M  V30 25 C -7.0726 -0.8575 0.0 0
M  V30 26 C -6.0153 -2.0823 0.0 0 CFG=1
M  V30 27 C -6.9888 -1.854 0.0 0
M  V30 28 C -5.6277 -3.0042 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 21 18
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 24 19 CFG=1
M  V30 24 1 21 25 CFG=1
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 26 28 CFG=3
M  V30 28 1 9 11
M  V30 29 1 20 24
M  V30 30 1 21 24
M  V30 31 1 26 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 21 24 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkYEMDhidmIhmHlTaJstoYkZjjjjjjjjjjFchV]Tx@ !BjyrgyWXHzJhkWK[piqUvBNbjJurkWNSC]`brQ{IXj|MHzYrpRJ[dWASC}T\@rj`EjMj|iMhh

>  <Molecule Name>
BTM01639

>  <Molecule Name 2>
BTM01639

>  <InChI>
InChI=1S/C21H34O7/c1-10-5-6-11-19(2,3)12-9-21(10,11)8-7-20(12,4)28-18-15(24)13(22)14(23)16(27-18)17(25)26/h10-16,18,22-24H,5-9H2,1-4H3,(H,25,26)/t10-,11+,12-,13?,14?,15?,16?,18?,20-,21+/m1/s1

>  <InChiKey>
YANGTQUYAQAUDO-KXJZNFFQSA-N

>  <SMILES>
[C@@]123[C@H](C(C)(C)[C@@H](C1)[C@](CC2)(C)OC4OC(C(O)=O)C(C(C4O)O)O)CC[C@H]3C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.2874

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01639

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVURIXNDRWRAFU-OGMFBOKVSA-N

>  <Precursor_SMILE>
[C@@]123[C@H](C(C)(C)[C@@H](C1)[C@](CC2)(C)O)CC[C@H]3C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1

>  <Precursor_InChIKey>
SVURIXNDRWRAFU-OGMFBOKVSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 N 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 13.8564 -0.5 0.0 0
M  V30 10 O 12.9903 -2.0 0.0 0
M  V30 11 N 11.2583 -2.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 O 13.8564 -1.5 0.0 0
M  V30 14 C 14.7224 0.0 0.0 0
M  V30 15 C 11.2583 -3.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 10.3923 -3.5 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 O 9.5262 -3.0 0.0 0
M  V30 22 O 10.3923 -4.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 N 16.4544 1.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 O 18.1865 0.0 0.0 0
M  V30 28 O 17.3205 -1.4999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lFH@JENiCBjem`@cIDeDeDieddheChbeUUSSUUMUMU@@@ !BuwvH_]_|bOsW_Wx@bGwW?M\Bb@JH?Gx@uwvH_Xa}u?rH@hc|uwu~@Hb}bGu~O}\Bb@I~@M^}bKvH@hb}b@H

>  <Molecule Name>
BTM01640

>  <Molecule Name 2>
BTM01640

>  <InChI>
InChI=1S/C22H41N3O6S/c1-2-3-4-5-6-7-8-9-10-11-14-32-16-18(21(29)24-15-20(27)28)25-19(26)13-12-17(23)22(30)31/h17-18H,2-16,23H2,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
BCIDKUBBOXYYKA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41N3O6S

>  <Major_Isotope_Mass>
475.271607

>  <ALogP>
-5.4832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01640

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YAYNEUUHHLGGAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCl

>  <Precursor_InChI>
InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3

>  <Precursor_InChIKey>
YAYNEUUHHLGGAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1644

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ~jjISUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01641

>  <Molecule Name 2>
BTM01641

>  <InChI>
InChI=1S/C15H28O7/c1-2-3-4-5-6-7-8-9-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h10-13,15-18H,2-9H2,1H3,(H,19,20)

>  <InChiKey>
MNWAMYGFUCOZEN-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-4.0581

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01641

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

>  <Precursor_InChIKey>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyIIIKUUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01642

>  <Molecule Name 2>
BTM01642

>  <InChI>
InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)

>  <InChiKey>
KETHQOOVMIVLCH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
-2.4622

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01642

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

>  <Precursor_InChIKey>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.9952 -4.5 0.0 0
M  V30 2 C 6.4952 -4.5 0.0 0
M  V30 3 F 6.4952 -6.0 0.0 0
M  V30 4 F 7.9952 -4.5 0.0 0
M  V30 5 C 6.4952 -3.0 0.0 0
M  V30 6 F 7.2451 -1.7009 0.0 0
M  V30 7 F 7.9952 -3.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 F 4.4462 -3.549 0.0 0
M  V30 10 F 3.6962 -2.2499 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 F 5.9461 0.549 0.0 0
M  V30 13 F 6.6961 -0.75 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 F 4.6471 1.299 0.0 0
M  V30 16 F 3.1471 1.299 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 O 1.299 0.0 0.0 0
M  V30 19 O 2.598 -2.25 0.0 0
M  V30 20 C 1.299 -3.0 0.0 0
M  V30 21 O 0.0 -2.25 0.0 0
M  V30 22 C 1.299 -4.5 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 O 2.598 -5.25 0.0 0
M  V30 25 C 0.0 -5.25 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 C -1.299 -4.5 0.0 0
M  V30 28 O 0.0 -6.75 0.0 0
M  V30 29 O -2.598 -0.75 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 31 O -2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@KPHiKwY{oAHHdLREIAd`JPeHZdCRCiCtadTadLadLafTRbfTPuuUUUUSUUUMP@@ !B_g\ZypcV~zulJ~Lko|qcEJpT_qMlJ~Lk~vIcEJpT~zu~]?mb~zw~}wob~zu~\@]m_g]{xoobnJw{k_mm

>  <Molecule Name>
BTM01643

>  <Molecule Name 2>
BTM01643

>  <InChI>
InChI=1S/C12H9F11O8/c13-8(14,9(15,16)10(17,18)11(19,20)12(21,22)23)7(29)31-6-3(26)1(24)2(25)4(30-6)5(27)28/h1-4,6,24-26H,(H,27,28)

>  <InChiKey>
YPBMKLGJHFYDIX-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H9F11O8

>  <Major_Isotope_Mass>
490.012178

>  <ALogP>
1.0225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01643

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXUULQAPEKKVAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

>  <Precursor_InChIKey>
PXUULQAPEKKVAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
313.98

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 10.9414 1.299 0.0 0
M  V30 2 C 11.6914 0.0 0.0 0
M  V30 3 F 12.9904 0.75 0.0 0
M  V30 4 F 12.4414 -1.299 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 F 9.6423 -2.049 0.0 0
M  V30 7 F 11.1423 -2.049 0.0 0
M  V30 8 C 9.0933 0.0 0.0 0
M  V30 9 F 9.8433 1.299 0.0 0
M  V30 10 F 8.3433 1.299 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 F 7.0442 -2.049 0.0 0
M  V30 13 F 8.5442 -2.049 0.0 0
M  V30 14 C 6.4952 0.0 0.0 0
M  V30 15 F 5.7452 -1.299 0.0 0
M  V30 16 F 4.9952 0.0 0.0 0
M  V30 17 C 6.4952 1.5 0.0 0
M  V30 18 O 5.1961 2.25 0.0 0
M  V30 19 N 7.7942 2.25 0.0 0
M  V30 20 C 7.7942 3.75 0.0 0
M  V30 21 C 6.4952 4.5 0.0 0
M  V30 22 O 5.1961 3.75 0.0 0
M  V30 23 O 6.4952 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmacPDqjtD`bPqHTdFR@iBTajPMHNdORFQRFPrFPrFYJUUUUUSTp@@ !B_c]WubVg~Ft\RrMK@FpcUAqT@FL\RrMK~FHcUAqT~Fu~M?ab~FwxXgxH~Ft

>  <Molecule Name>
BTM01644

>  <Molecule Name 2>
BTM01644

>  <InChI>
InChI=1S/C8H4F11NO3/c9-4(10,3(23)20-1-2(21)22)5(11,12)6(13,14)7(15,16)8(17,18)19/h1H2,(H,20,23)(H,21,22)

>  <InChiKey>
OBTLMFGPIFDUQQ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H4F11NO3

>  <Major_Isotope_Mass>
371.001553

>  <ALogP>
1.9881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01644

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXUULQAPEKKVAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)

>  <Precursor_InChIKey>
PXUULQAPEKKVAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
313.98

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 C 1.732 2.5 0.0 0
M  V30 23 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUSUMPHNP !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`BupI~@H`BbKu~@H`BbGvH@ha}_`@

>  <Molecule Name>
BTM01645

>  <Molecule Name 2>
BTM01645

>  <InChI>
InChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7-

>  <InChiKey>
XJJHWRIXQMBBGX-YFHOEESVSA-N

>  <SMILES>
C(/C=C(\CCC=C(C)C)/C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
0.695

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01645

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLZPCOQZEFWAFX-YFHOEESVSA-N

>  <Precursor_SMILE>
C(/C=C(\CCC=C(C)C)/C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

>  <Precursor_InChIKey>
GLZPCOQZEFWAFX-YFHOEESVSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 7.0621 -3.0 0.0 0
M  V30 3 O 5.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -2.0 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZijf`ad !B|wbt^M]}bGwW@m]}upI~@M]}upI~@M\B_`CW_P

>  <Molecule Name>
BTM01646

>  <Molecule Name 2>
BTM01646

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/b10-7-

>  <InChiKey>
OLJYZVCOHXCPAB-YFHOEESVSA-N

>  <SMILES>
C(/C=C(\CCC=C(C)C)/C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
2.2909

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01646

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLZPCOQZEFWAFX-YFHOEESVSA-N

>  <Precursor_SMILE>
C(/C=C(\CCC=C(C)C)/C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

>  <Precursor_InChIKey>
GLZPCOQZEFWAFX-YFHOEESVSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwIr@B\mOA`}Glx@cIEEeEDhdidUeEKOYijjijZjfih@@ !Bo]\@_`KWOwxBbKwW@Gz}bOsWOw{|bC}~?Hb}u{wWoX`@_kvHOwxBbOrH@Gx@_kvH?M_|bKvH@Gx

>  <Molecule Name>
BTM01647

>  <Molecule Name 2>
BTM01647

>  <InChI>
InChI=1S/C17H28N4O7S/c18-11(16(26)27)6-7-13(22)21-12(15(25)19-8-14(23)24)9-29-17(28)20-10-4-2-1-3-5-10/h10-12H,1-9,18H2,(H,19,25)(H,20,28)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
DDDBQNYAVIFPGV-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CCCCC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28N4O7S

>  <Major_Isotope_Mass>
432.16787

>  <ALogP>
-4.2729

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01647

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQWGXHWJMSMDJJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(=C=O)C1CCCCC1

>  <Precursor_InChI>
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

>  <Precursor_InChIKey>
KQWGXHWJMSMDJJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
125.084

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespJ@AVZsagEjNX@cIEDdhliildhiYUUUSMUMS@@@ !BbGwW_X`B_c?W@ha}bGwW_Wx@b@KW@m\Bb@I~@M]}_`CW@h`BuwvH_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM01648

>  <Molecule Name 2>
BTM01648

>  <InChI>
InChI=1S/C14H25N3O8S/c1-25-6-8(5-18)26-7-10(13(22)16-4-12(20)21)17-11(19)3-2-9(15)14(23)24/h8-10,18H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

>  <InChiKey>
WQZCELLPFWOLQS-UHFFFAOYSA-N

>  <SMILES>
C(OC)C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H25N3O8S

>  <Major_Isotope_Mass>
395.136236

>  <ALogP>
-3.2054

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01648

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKMJVFRMDSNFRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(OC)C1CO1

>  <Precursor_InChI>
InChI=1S/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
LKMJVFRMDSNFRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 3.4641 -1.5 0.0 0
M  V30 27 C 2.598 -1.9999 0.0 0
M  V30 28 C 2.598 -2.9999 0.0 0
M  V30 29 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ~jjjjbTuUUUUUUSUPH]P !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}_c|wOWx?Mst

>  <Molecule Name>
BTM01649

>  <Molecule Name 2>
BTM01649

>  <InChI>
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h5-6,17-20,22-25H,2-4,7-16H2,1H3,(H,26,27)/b6-5-

>  <InChiKey>
DVFYAFQSAWFDST-WAYWQWQTSA-N

>  <SMILES>
C(CCCCCCCCC/C=C\CCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O7

>  <Major_Isotope_Mass>
416.277404

>  <ALogP>
-3.9431

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01649

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHVMNRHQWXIJIS-WAYWQWQTSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC/C=C\CCCC)O

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-

>  <Precursor_InChIKey>
RHVMNRHQWXIJIS-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 2.598 -2.9999 0.0 0
M  V30 21 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarRRRRRRRuUUUSU@ay@ !BmGos^x`BupJH_X`BbGvH@ha}b@JH_X`BbGvH@ha}b@I~@H`B_`BH?@

>  <Molecule Name>
BTM01650

>  <Molecule Name 2>
BTM01650

>  <InChI>
InChI=1S/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h5-6H,2-4,7-16H2,1H3,(H,17,18,19)/b6-5-

>  <InChiKey>
PHLVCJCPPSDJRM-WAYWQWQTSA-N

>  <SMILES>
C(CCCCCCCCC/C=C\CCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O4S

>  <Major_Isotope_Mass>
320.202131

>  <ALogP>
-2.3472

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01650

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHVMNRHQWXIJIS-WAYWQWQTSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC/C=C\CCCC)O

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-

>  <Precursor_InChIKey>
RHVMNRHQWXIJIS-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 N 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.2499 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 7.7942 -5.25 0.0 0
M  V30 29 C 7.7942 -6.75 0.0 0
M  V30 30 C 6.4951 -7.5 0.0 0
M  V30 31 C 6.4951 -9.0 0.0 0
M  V30 32 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXN@@I@DBNMKGLbfbTTrVaRRRRRRRPbcUUUTuUTuUU@PMH !Bu{wW?Gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c}~@Hb}bOrHoXc|bKvH@hb}bOrHoWx?bKu~Oxb}_c~HoWx?bKt

>  <Molecule Name>
BTM01651

>  <Molecule Name 2>
BTM01651

>  <InChI>
InChI=1S/C24H43NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(26)25-23-21(29)19(27)20(28)22(32-23)24(30)31/h9-10,19-23,27-29H,2-8,11-17H2,1H3,(H,25,26)(H,30,31)/b10-9-

>  <InChiKey>
NEPAQSVESFACRC-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H43NO7

>  <Major_Isotope_Mass>
457.303953

>  <ALogP>
-4.6886

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01651

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FATBGEAMYMYZAF-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(N)=O

>  <Precursor_InChI>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-

>  <Precursor_InChIKey>
FATBGEAMYMYZAF-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
281.2718

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 7.7942 -2.2499 0.0 0
M  V30 28 C 6.4951 -2.9999 0.0 0
M  V30 29 C 6.4951 -4.4999 0.0 0
M  V30 30 C 5.1961 -5.2499 0.0 0
M  V30 31 C 5.1961 -6.75 0.0 0
M  V30 32 C 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUSUU@PCH !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~Os\}_c|wOWx?Mst

>  <Molecule Name>
BTM01652

>  <Molecule Name 2>
BTM01652

>  <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h7-8,19-22,24,26-28H,2-6,9-17H2,1H3,(H,29,30)/b8-7-

>  <InChiKey>
DQOMLPYTCYGCLA-FPLPWBNLSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCC/C=C\CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O8

>  <Major_Isotope_Mass>
458.287968

>  <ALogP>
-4.1449

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01652

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCC/C=C\CCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

>  <Precursor_InChIKey>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 7.7942 -2.2499 0.0 0
M  V30 20 C 6.4951 -2.9999 0.0 0
M  V30 21 C 6.4951 -4.4999 0.0 0
M  V30 22 C 5.1961 -5.2499 0.0 0
M  V30 23 C 5.1961 -6.75 0.0 0
M  V30 24 C 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjjfjhD@h !B_c?W_Xa}bOrH_Wx?b@JH_X`BbGvH@ha}b@JH_X`BbGvH@gx@bOq~@Hc|_`BH@`

>  <Molecule Name>
BTM01653

>  <Molecule Name 2>
BTM01653

>  <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24)/b8-7-

>  <InChiKey>
WDWPDZQGQZULKS-FPLPWBNLSA-N

>  <SMILES>
O=C(CCCCCCCCC/C=C\CCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO3

>  <Major_Isotope_Mass>
339.277344

>  <ALogP>
-3.1793

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01653

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCC/C=C\CCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

>  <Precursor_InChIKey>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 O 18.1865 -2.25 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkw@H@@HIrVkNrJZIQSIZEIIIIIHRfjjjijjjjj@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01654

>  <Molecule Name 2>
BTM01654

>  <InChI>
InChI=1S/C21H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(22)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h16-19,21,23-25H,2-14H2,1H3,(H,26,27)

>  <InChiKey>
CMHHYUQGGINAFR-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H38O8

>  <Major_Isotope_Mass>
418.256668

>  <ALogP>
-5.4119

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01654

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 N 12.9903 0.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 O 12.1243 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjea`@B@PqIm[UUUUZijjjjh@@ !B_`CW@h`BbGvH@gx@bGvH@ha}b@JH_X`BbGvH@ha}b@JH_X`BbGvH@`

>  <Molecule Name>
BTM01655

>  <Molecule Name 2>
BTM01655

>  <InChI>
InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)

>  <InChiKey>
GFPGAMQTXLSWHM-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H33NO3

>  <Major_Isotope_Mass>
299.246044

>  <ALogP>
-4.4463

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01655

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
WQEPLUUGTLDZJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ~jISUUUUSTBGd !BMswWoOx?bGwWOWy?u{pAoxb}ustwOPc|?c~HoPc|bKu~Oxb}

>  <Molecule Name>
BTM01656

>  <Molecule Name 2>
BTM01656

>  <InChI>
InChI=1S/C12H20O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h3-4,7-10,12-15H,2,5-6H2,1H3,(H,16,17)/b4-3-

>  <InChiKey>
HYZONKOIBKYMPI-ARJAWSKDSA-N

>  <SMILES>
CC/C=C\CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-2.1503

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01656

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFLHIIWVXFIJGU-ARJAWSKDSA-N

>  <Precursor_SMILE>
CC/C=C\CCO

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

>  <Precursor_InChIKey>
UFLHIIWVXFIJGU-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyIIZjZBNP !BeQA_JXc|_c}~@Hc|_`BH?Ha}bOp

>  <Molecule Name>
BTM01657

>  <Molecule Name 2>
BTM01657

>  <InChI>
InChI=1S/C6H12O4S/c1-2-3-4-5-6-10-11(7,8)9/h3-4H,2,5-6H2,1H3,(H,7,8,9)/b4-3-

>  <InChiKey>
MYONIAZVXUKFDZ-ARJAWSKDSA-N

>  <SMILES>
CC/C=C\CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O4S

>  <Major_Isotope_Mass>
180.04563

>  <ALogP>
-0.5544

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01657

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFLHIIWVXFIJGU-ARJAWSKDSA-N

>  <Precursor_SMILE>
CC/C=C\CCO

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

>  <Precursor_InChIKey>
UFLHIIWVXFIJGU-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ~peMUUUTu@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bGwWoP

>  <Molecule Name>
BTM01658

>  <Molecule Name 2>
BTM01658

>  <InChI>
InChI=1S/C11H18O7/c1-5(2)3-4-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h3,6-9,11-14H,4H2,1-2H3,(H,15,16)

>  <InChiKey>
GRUUKZQJBWSSLI-UHFFFAOYSA-N

>  <SMILES>
C(C=C(C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O7

>  <Major_Isotope_Mass>
262.105253

>  <ALogP>
-0.5372

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01658

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASUAYTHWZCLXAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C(C)C)O

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

>  <Precursor_InChIKey>
ASUAYTHWZCLXAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPyJKUM@@ !B|wbt^M]}bGwW@m]}upKW_Wx@

>  <Molecule Name>
BTM01659

>  <Molecule Name 2>
BTM01659

>  <InChI>
InChI=1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)

>  <InChiKey>
WVLPKGBPZUEMQU-UHFFFAOYSA-N

>  <SMILES>
C(C=C(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O4S

>  <Major_Isotope_Mass>
166.02998

>  <ALogP>
1.0587

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01659

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASUAYTHWZCLXAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C(C)C)O

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

>  <Precursor_InChIKey>
ASUAYTHWZCLXAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkArJZIQSIZZIHhRdeZjjj``bX@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoWx?bGt

>  <Molecule Name>
BTM01660

>  <Molecule Name 2>
BTM01660

>  <InChI>
InChI=1S/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)

>  <InChiKey>
RRBFAJWNNUHFMC-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=C(C1)OC)OC2OC(C(O)C(O)C2O)C(O)=O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O8

>  <Major_Isotope_Mass>
326.100168

>  <ALogP>
0.2957

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01660

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOMSJEATGXXYPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1)OC)O)C=C

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

>  <Precursor_InChIKey>
YOMSJEATGXXYPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBD@cIIChhdbeMZ``bP@@ !B|wbt^M^}bKwW?M]}_`A~O}\Bu?sWoWx@upI~@@

>  <Molecule Name>
BTM01661

>  <Molecule Name 2>
BTM01661

>  <InChI>
InChI=1S/C9H10O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h3-6H,1H2,2H3,(H,10,11,12)

>  <InChiKey>
FKCHAXAGQVCJPN-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=C(C1)OC)OS(O)(=O)=O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O5S

>  <Major_Isotope_Mass>
230.024894

>  <ALogP>
1.7051

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01661

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOMSJEATGXXYPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1)OC)O)C=C

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

>  <Precursor_InChIKey>
YOMSJEATGXXYPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -2.1855 -0.1021 0.0 0
M  V30 19 C -0.7653 0.8956 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 21 C -2.5851 -0.2282 0.0 0
M  V30 22 C -2.6896 -1.2228 0.0 0
M  V30 23 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 20 16 CFG=1
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 17 20
M  V30 25 1 20 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}tlbTGNVmUUUUUUUVCQrr`@ !BjsHkc_yXEMHkLgzXJxw~fNSRJsJkLnPM?e`TtgyGpd_dcWyXEHt@J@@W_d\

>  <Molecule Name>
BTM01662

>  <Molecule Name 2>
BTM01662

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9?,10?,11?,12?,14?,16-/m1/s1

>  <InChiKey>
NTOYHCBJHFKMNC-UXMPHOCOSA-N

>  <SMILES>
C1[C@H]([C@@]2([C@@]([C@@H]1CC2)(C)C)C)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.7015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01662

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-NQMVMOMDSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@]2([C@@]([C@@H]1CC2)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-NQMVMOMDSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -2.1855 -0.1021 0.0 0
M  V30 11 C -0.7653 0.8956 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -2.5851 -0.2282 0.0 0
M  V30 14 C -2.6896 -1.2228 0.0 0
M  V30 15 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11 CFG=1
M  V30 11 1 12 8 CFG=1
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 9 12
M  V30 16 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTbTPmZ\mUUUUXiFKR@@ !Bxgtm_VpjXrilEVpj_dnrRvpU_eQlEP@h@A]~Rp

>  <Molecule Name>
BTM01663

>  <Molecule Name 2>
BTM01663

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(9,3)8(6-7)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/t7-,8-,10-/m1/s1

>  <InChiKey>
RKXQQUHNCREIFU-NQMVMOMDSA-N

>  <SMILES>
C1[C@H]([C@@]2([C@@]([C@@H]1CC2)(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.8944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01663

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-NQMVMOMDSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@]2([C@@]([C@@H]1CC2)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-NQMVMOMDSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9904 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.8432 2.799 0.0 0
M  V30 17 C 10.5932 1.4999 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 C 6.4952 4.5 0.0 0
M  V30 20 C 6.4952 6.0 0.0 0
M  V30 21 C 5.1961 6.75 0.0 0
M  V30 22 C 7.7942 6.75 0.0 0
M  V30 23 C 5.1961 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIbeDISUUUUUUK@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwp

>  <Molecule Name>
BTM01664

>  <Molecule Name 2>
BTM01664

>  <InChI>
InChI=1S/C16H26O7/c1-5-9(2)7-6-8-16(3,4)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,10-13,15,17-19H,1-2,6-8H2,3-4H3,(H,20,21)

>  <InChiKey>
UAQKLMVASIEXAO-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(C=C)=C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.2615

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01664

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUNCVNHORHNONW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(C=C)=C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3

>  <Precursor_InChIKey>
DUNCVNHORHNONW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16 CFG=2
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20 CFG=2
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ~jjISUUUUMSTACiL@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01665

>  <Molecule Name 2>
BTM01665

>  <InChI>
InChI=1S/C15H24O7/c1-2-3-4-5-6-7-8-9-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3-4,7-8,10-13,15-18H,2,5-6,9H2,1H3,(H,19,20)/b4-3+,8-7+

>  <InChiKey>
JHXPOWYKXRPRIX-DYWGDJMRSA-N

>  <SMILES>
C(C=CCCC=CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O7

>  <Major_Isotope_Mass>
316.152203

>  <ALogP>
-0.8833

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01665

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMXYRHBJZOVHOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CCCC=CCC)O

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3

>  <Precursor_InChIKey>
AMXYRHBJZOVHOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8 CFG=2
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12 CFG=2
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyIIIKUMSPHtl@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01666

>  <Molecule Name 2>
BTM01666

>  <InChI>
InChI=1S/C9H16O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h3-4,7-8H,2,5-6,9H2,1H3,(H,10,11,12)/b4-3+,8-7+

>  <InChiKey>
LQTPXERQAQOCPR-DYWGDJMRSA-N

>  <SMILES>
C(C=CCCC=CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O4S

>  <Major_Isotope_Mass>
220.07693

>  <ALogP>
0.7126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01666

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMXYRHBJZOVHOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CCCC=CCC)O

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3

>  <Precursor_InChIKey>
AMXYRHBJZOVHOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 O -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkA[dTtRbfRttRQPeIJuUUUAADp@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoWx?bGt

>  <Molecule Name>
BTM01667

>  <Molecule Name 2>
BTM01667

>  <InChI>
InChI=1S/C14H16O9/c1-21-8-4-6(5-15)2-3-7(8)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
FHLOUKKMIKQAHL-UHFFFAOYSA-N

>  <SMILES>
C1(C=O)=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.2418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01667

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C=O)=CC(OC)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

>  <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBEpBLddNbbRJTujBBI@@ !BOrfUXGy?|Grw_Wy?m{spo[^}m{wp_K^|m{vw_@

>  <Molecule Name>
BTM01668

>  <Molecule Name 2>
BTM01668

>  <InChI>
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

>  <InChiKey>
OUIKMDRGUNIXSP-UHFFFAOYSA-N

>  <SMILES>
C1(C=O)=CC(OC)=C(OS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
1.1676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01668

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C=O)=CC(OC)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

>  <Precursor_InChIKey>
MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -1.299 1.5 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkIMrsZ}sHeIJuUUU@QD@@@ !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoXc|_c}~@Hb}bOsW?Hc|_c~HoP

>  <Molecule Name>
BTM01669

>  <Molecule Name 2>
BTM01669

>  <InChI>
InChI=1S/C14H19NO6/c1-6-4-3-5-7(2)8(6)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
LJINZZKKVPSRNA-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1C)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
0.6853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01669

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C 1.299 -3.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DAIgfYgVhBH@@ !B_c~Ho]]}bOq~@Hb}bOsW?Hc|_c~HoP

>  <Molecule Name>
BTM01670

>  <Molecule Name 2>
BTM01670

>  <InChI>
InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
NRPTXWYBRKRZES-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1C)C)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
2.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01670

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
UFFBMTHBGFGIHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 7.7942 0.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZNjjISUUUUUUUT@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}_dAH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01671

>  <Molecule Name 2>
BTM01671

>  <InChI>
InChI=1S/C18H34O7/c1-3-4-5-6-7-8-9-10-12(2)11-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)

>  <InChiKey>
XZNOASYUDCRJJX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(C)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-3.6691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01671

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGZXHVORLPLICA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(C)CO

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
FGZXHVORLPLICA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0 CFG=2
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddarbrRRRuUUUUAe@@ !BmGos^}_|bOsW_]_|uwu~@M_|uwwW?M]}u?sW_]_|uwt

>  <Molecule Name>
BTM01672

>  <Molecule Name 2>
BTM01672

>  <InChI>
InChI=1S/C12H26O4S/c1-3-4-5-6-7-8-9-10-12(2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

>  <InChiKey>
ODUIGHZBTNSXPK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-2.0732

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01672

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGZXHVORLPLICA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(C)CO

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
FGZXHVORLPLICA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 O 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 7.7942 -3.0 0.0 0
M  V30 13 C 9.5262 -3.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 8.6602 -3.4999 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqr@I^fIt^cv\@QdbbTRbVTVfJRbea`uTEPSCUSTp@@ !Bu?rH?M^}_`BHo]_|_c?W@h`B_c?Wo]^}bKwWoXb}_c}~Oxc|_c~HoXb}b@JH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM01673

>  <Molecule Name 2>
BTM01673

>  <InChI>
InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)10-29-14(9-22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
CZKKOKOXWRMXOQ-UHFFFAOYSA-N

>  <SMILES>
C(C(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N3O7S

>  <Major_Isotope_Mass>
427.141321

>  <ALogP>
-1.491

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01673

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AWMVMTVKBNGEAK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(C2=CC=CC=C2)O1

>  <Precursor_InChI>
InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2

>  <Precursor_InChIKey>
AWMVMTVKBNGEAK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0575

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 C 10.3923 -1.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 O 9.5262 -1.9999 0.0 0
M  V30 19 C 11.2583 -2.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 12.1243 -1.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 12.9903 -2.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr@JZvitQsn|@QdbRbbTTtrbrvTRcfVuUUMSSUTuSP@@ !Bo]\@_c}~@hb}u{vH@Gz}bC}~@h`?_orH?M]}bGwW_Xa}b@A~@Gx?_c}~@m^}u{wWoX`@_`KWOwz}bKwW

>  <Molecule Name>
BTM01674

>  <Molecule Name 2>
BTM01674

>  <InChI>
InChI=1S/C20H33N3O7S/c1-11-3-4-13(16(24)7-11)12(2)9-31-10-15(19(28)22-8-18(26)27)23-17(25)6-5-14(21)20(29)30/h11-15H,3-10,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
LWVPPVDOMFUPNK-UHFFFAOYSA-N

>  <SMILES>
CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CCC(C)CC1=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33N3O7S

>  <Major_Isotope_Mass>
459.203921

>  <ALogP>
-2.2502

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01674

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMIANEGNSBUGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C1CCC(C)CC1=O

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
RMIANEGNSBUGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIhTlIQZmUUUUUTu@@@ !B_`CW@hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_UToWqXAOz`BBItHgZ`BbGt

>  <Molecule Name>
BTM01675

>  <Molecule Name 2>
BTM01675

>  <InChI>
InChI=1S/C16H26O7/c1-8-4-6-9(7-5-8)16(2,3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4,9-13,15,17-19H,5-7H2,1-3H3,(H,20,21)

>  <InChiKey>
PCKQQPBEXGJDQX-UHFFFAOYSA-N

>  <SMILES>
C1(CC=C(CC1)C)C(C)(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.5224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01675

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WUOACPNHFRMFPN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC=C(CC1)C)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

>  <Precursor_InChIKey>
WUOACPNHFRMFPN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@H@@HIrVkAR[efu{uaJZjjjjjj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_Wx?bGwWoP

>  <Molecule Name>
BTM01676

>  <Molecule Name 2>
BTM01676

>  <InChI>
InChI=1S/C13H24O8/c1-6(2)4-19-5-7(3)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

>  <InChiKey>
FHHQTIOXNUCERK-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O8

>  <Major_Isotope_Mass>
308.147118

>  <ALogP>
-1.6621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01676

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWGRRMQNSQNFID-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)C

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-6(2)4-9-5-7(3)8/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
MWGRRMQNSQNFID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLJ`HSBD@cIIChleEjjjhj`@ !Bu@^KA?A|mwsp?_A|_g?p__A||Gwp_Gy?

>  <Molecule Name>
BTM01677

>  <Molecule Name 2>
BTM01677

>  <InChI>
InChI=1S/C7H16O5S/c1-6(2)4-11-5-7(3)12-13(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

>  <InChiKey>
WNVNCJSNOYOMFV-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O5S

>  <Major_Isotope_Mass>
212.071845

>  <ALogP>
-0.0662

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01677

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWGRRMQNSQNFID-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)C

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-6(2)4-9-5-7(3)8/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
MWGRRMQNSQNFID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 N 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 1.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 O 10.3923 1.5 0.0 0
M  V30 11 N 12.1243 1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 O 12.9903 1.0 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.1243 2.5 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 12.9903 3.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 O 13.8564 2.5 0.0 0
M  V30 22 O 12.9903 4.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 N 15.5884 -1.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 O 17.3205 -0.5 0.0 0
M  V30 28 O 16.4544 1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foopr@JJ{HqZkv@HrQIQIQJYYIJIPzHjjjffjjZjZh@@ !BbGwW_X`BupJH_Wx@uwvH@m\Bb@KW@gx@bGu~@M]}b@JH@m\BbGvH_Wx@uwu~Ox`BupI~@Ha}uwwW?M]}

>  <Molecule Name>
BTM01678

>  <Molecule Name 2>
BTM01678

>  <InChI>
InChI=1S/C21H39N3O6S/c1-2-3-4-5-6-7-8-9-10-13-31-15-17(20(28)23-14-19(26)27)24-18(25)12-11-16(22)21(29)30/h16-17H,2-15,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
OSPWQNNLKNRWOJ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H39N3O6S

>  <Major_Isotope_Mass>
461.255957

>  <ALogP>
-5.1952

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01678

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHKKNUKCXPWZOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCl)CCCCC

>  <Precursor_InChI>
InChI=1S/C11H23Cl/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3

>  <Precursor_InChIKey>
ZHKKNUKCXPWZOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.1488

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 O 18.1865 0.9999 0.0 0
M  V30 16 C 17.3205 -0.5 0.0 0
M  V30 17 C 16.4544 0.0 0.0 0
M  V30 18 C 15.5884 -0.5 0.0 0
M  V30 19 C 14.7224 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.9282 -1.4999 0.0 0
M  V30 30 C 6.0621 -2.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 5.1961 -3.5 0.0 0
M  V30 33 C 5.1961 -4.5 0.0 0
M  V30 34 C 4.3301 -5.0 0.0 0
M  V30 35 C 4.3301 -6.0 0.0 0
M  V30 36 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRPbcUUUTuUUUMUUPDBr@ !BBKtH_Gx?MwvHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}_c|wOWx?Msu~Os\}_c|wOP

>  <Molecule Name>
BTM01679

>  <Molecule Name 2>
BTM01679

>  <InChI>
InChI=1S/C28H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h9-10,23-26,28,30-32H,2-8,11-21H2,1H3,(H,33,34)/b10-9-

>  <InChiKey>
TUWZTKMWOUEFHM-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O8

>  <Major_Isotope_Mass>
514.350569

>  <ALogP>
-5.2969

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01679

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

>  <Precursor_InChIKey>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
338.3184

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 0.0 0.0 0
M  V30 2 C 31.1769 -0.75 0.0 0
M  V30 3 O 31.1769 -2.2499 0.0 0
M  V30 4 C 29.8778 0.0 0.0 0
M  V30 5 N 28.5788 -0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 O 27.2798 1.4999 0.0 0
M  V30 8 C 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 10.3923 -2.2499 0.0 0
M  V30 22 C 9.0932 -3.0 0.0 0
M  V30 23 C 9.0932 -4.5 0.0 0
M  V30 24 C 7.7942 -5.25 0.0 0
M  V30 25 C 7.7942 -6.75 0.0 0
M  V30 26 C 6.4951 -7.5 0.0 0
M  V30 27 C 6.4951 -9.0 0.0 0
M  V30 28 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{a`@B@PqIm[UUUUUUVjZjjjfjj`PR` !B_`BH@m\BuwwW?Gx@uwwW@m]}u?sW_]_|uwwW?M]}u?sW_]_|uwu~O}]}_c?W_Wx?uwu~O}]}

>  <Molecule Name>
BTM01680

>  <Molecule Name 2>
BTM01680

>  <InChI>
InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)/b10-9-

>  <InChiKey>
JMJWRYVVRMQVAK-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45NO3

>  <Major_Isotope_Mass>
395.339944

>  <ALogP>
-4.3313

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01680

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC/C=C\CCCCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

>  <Precursor_InChIKey>
DPUOLQHDNGRHBS-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
338.3184

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 11.2583 1.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0 CFG=1
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 7.7942 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0 CFG=1
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 21 20
M  V30 21 1 21 22
M  V30 22 1 21 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 26 25
M  V30 26 1 26 27
M  V30 27 1 26 28 CFG=1
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 21 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPN@@@DBNIMKDfyYm_YugV]XQQjjjjfjjjjji@jSRAr@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`CW_C\}uwpwOWx@uwpwO]]|Msu~@@

>  <Molecule Name>
BTM01681

>  <Molecule Name 2>
BTM01681

>  <InChI>
InChI=1S/C26H48O7/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-32-26-23(29)21(27)22(28)24(33-26)25(30)31/h15,17-19,21-24,26-29H,6-14,16H2,1-5H3,(H,30,31)/b20-15+/t18-,19-,21?,22?,23?,24?,26?/m1/s1

>  <InChiKey>
HUHNAEXOWZEIAW-YXDAYZQYSA-N

>  <SMILES>
C(=C/COC1OC(C(O)=O)C(C(C1O)O)O)(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O7

>  <Major_Isotope_Mass>
472.340004

>  <ALogP>
0.1369

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01681

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

>  <Precursor_SMILE>
C(=C/CO)(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C

>  <Precursor_InChI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

>  <Precursor_InChIKey>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

>  <Precursor_Major_Isotope_Mass>
296.3079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 11.2583 1.0 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0 CFG=1
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0 CFG=1
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 4.3301 1.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 13 12
M  V30 13 1 13 14
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 18 17
M  V30 18 1 18 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@R@HHpP@QddarTVRbrTVRbuSUUUUURCRL`r@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_?A}|Gsp__A|_g?p__A||Gwp_Gy?

>  <Molecule Name>
BTM01682

>  <Molecule Name 2>
BTM01682

>  <InChI>
InChI=1S/C20H40O4S/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,21,22,23)/b20-15+/t18-,19-/m1/s1

>  <InChiKey>
OIRVDQBGVTZZAA-PYDDKJGSSA-N

>  <SMILES>
C(=C/COS(O)(=O)=O)(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H40O4S

>  <Major_Isotope_Mass>
376.264731

>  <ALogP>
1.7328

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01682

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

>  <Precursor_SMILE>
C(=C/CO)(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C

>  <Precursor_InChI>
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

>  <Precursor_InChIKey>
BOTWFXYSPFMFNR-PYDDKJGSSA-N

>  <Precursor_Major_Isotope_Mass>
296.3079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 24.6817 0.0 0.0 0
M  V30 2 C 23.3826 -0.75 0.0 0
M  V30 3 C 25.9807 -0.75 0.0 0
M  V30 4 C 22.0836 0.0 0.0 0
M  V30 5 C 23.3826 -2.2499 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 O 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -3.0 0.0 0
M  V30 9 N 28.5788 -0.75 0.0 0
M  V30 10 C 27.2798 1.5 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 29.8778 0.0 0.0 0
M  V30 13 O 25.9807 2.25 0.0 0
M  V30 14 N 28.5788 2.25 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 O 29.8778 1.4999 0.0 0
M  V30 17 C 31.1769 -0.75 0.0 0
M  V30 18 C 28.5788 3.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 32.4759 0.0 0.0 0
M  V30 21 C 29.8778 4.5 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 33.7749 -0.75 0.0 0
M  V30 24 O 31.1769 3.75 0.0 0
M  V30 25 O 29.8778 6.0 0.0 0
M  V30 26 C 14.2894 0.0 0.0 0
M  V30 27 N 33.7749 -2.2499 0.0 0
M  V30 28 C 35.074 0.0 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 O 36.373 -0.75 0.0 0
M  V30 31 O 35.074 1.4999 0.0 0
M  V30 32 C 11.6913 0.0 0.0 0
M  V30 33 C 10.3923 -0.75 0.0 0
M  V30 34 C 9.0932 0.0 0.0 0
M  V30 35 C 7.7942 -0.75 0.0 0
M  V30 36 C 6.4951 0.0 0.0 0
M  V30 37 C 5.1961 -0.75 0.0 0
M  V30 38 C 3.8971 0.0 0.0 0
M  V30 39 C 2.598 -0.75 0.0 0
M  V30 40 C 1.299 0.0 0.0 0
M  V30 41 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQ\AH@AKEfNCONakg`@cIEDdhlheLldeDh]DTdddjjjjZZjijijjjh@@ !BuwvH_]\B_c~H@m]}bGvH_Wx@u?rH?Hc|u?sW_Wx@bGwW_]_|bOsW@m]}bGu~@M]}upI~Ox`Buwu~@Ha}u?sW_]_|uwwW@m]}upKW_]_|uwt

>  <Molecule Name>
BTM01683

>  <Molecule Name 2>
BTM01683

>  <InChI>
InChI=1S/C29H55N3O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-40-21-23(20-33)41-22-25(28(37)31-19-27(35)36)32-26(34)17-16-24(30)29(38)39/h23-25,33H,2-22,30H2,1H3,(H,31,37)(H,32,34)(H,35,36)(H,38,39)

>  <InChiKey>
SPQJRNJTEHUTEA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCOCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H55N3O8S

>  <Major_Isotope_Mass>
605.370987

>  <ALogP>
-7.2768

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01683

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZUMRMCHAJVDRT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCOCC1CO1

>  <Precursor_InChI>
InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-19-18-21-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
YZUMRMCHAJVDRT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.2871

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 C 13.8564 -0.5 0.0 0
M  V30 4 C 16.4544 0.0 0.0 0
M  V30 5 C 12.9903 0.0 0.0 0
M  V30 6 N 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 1.5 0.0 0
M  V30 11 N 17.3205 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 18.1865 0.9999 0.0 0
M  V30 14 C 19.0525 -0.5 0.0 0
M  V30 15 C 17.3205 2.5 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 18.1865 3.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 O 19.0525 2.5 0.0 0
M  V30 22 O 18.1865 4.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 N 20.7846 -1.4999 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 O 22.5166 -0.5 0.0 0
M  V30 28 O 21.6506 0.9999 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\FH@JENiCBjem`@cIDeDeDieddheChbdddjjjZZjijejjj`HAh !BbGwW_X`BupJH_Wx@uwvH?Hc|u?sW?Gx@bGwW_]]}bOsW@m_|bGu~@M]}uwu~Ox`BupI~@Ha}uwwW@m]}u?sW_]_|uwwW@m]}

>  <Molecule Name>
BTM01684

>  <Molecule Name 2>
BTM01684

>  <InChI>
InChI=1S/C27H49N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-21-23(26(34)29-20-25(32)33)30-24(31)18-17-22(28)27(35)36/h10-11,22-23H,2-9,12-21,28H2,1H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/b11-10+

>  <InChiKey>
SRZCDWOJFPMJDP-ZHACJKMWSA-N

>  <SMILES>
CCCCCCCCC/C=C/CCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H49N3O6S

>  <Major_Isotope_Mass>
543.334207

>  <ALogP>
-4.7922

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01684

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUYAOUUOWHAJIX-ZHACJKMWSA-N

>  <Precursor_SMILE>
CCCCCCCCC/C=C/CCCCCCCl

>  <Precursor_InChI>
InChI=1S/C17H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h10-11H,2-9,12-17H2,1H3/b11-10+

>  <Precursor_InChIKey>
DUYAOUUOWHAJIX-ZHACJKMWSA-N

>  <Precursor_Major_Isotope_Mass>
272.227

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lNH@AGMeK@aigo`@cIEDdhdeLieddheCiUUTttuUSUS@@@ !Bb@KW@gx@bGwW_Xc|bOsW?Gx?_`BH_]]}bGwW_Xc|_c?W?Gx?bGwW_]]}b@KW@m\B_c~H_Wx@uwvH@gx?upH

>  <Molecule Name>
BTM01685

>  <Molecule Name 2>
BTM01685

>  <InChI>
InChI=1S/C21H37N3O7S/c1-2-3-4-5-6-7-8-15(11-12-25)32-14-17(20(29)23-13-19(27)28)24-18(26)10-9-16(22)21(30)31/h12,15-17H,2-11,13-14,22H2,1H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

>  <InChiKey>
AFUOMKDGIPAFOB-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CC=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O7S

>  <Major_Isotope_Mass>
475.235222

>  <ALogP>
-4.8388

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01685

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PANBRUWVURLWGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC=CC=O)CCCCC

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3

>  <Precursor_InChIKey>
PANBRUWVURLWGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=2
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -3.4641 -1.4999 0.0 0
M  V30 23 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=1
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZJ{BTgKUUUUUUURGKL@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwwW?Cx@ystwpc_ByswW?Gx@u{t

>  <Molecule Name>
BTM01686

>  <Molecule Name 2>
BTM01686

>  <InChI>
InChI=1S/C16H28O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-14,16-19H,3-7H2,1-2H3,(H,20,21)/t9-,10+,11?,12?,13?,14?,16?

>  <InChiKey>
LQCJKZUHTRVBQX-YCKRQLKKSA-N

>  <SMILES>
[C@H]1(CC[C@@H](CC1)[C@H](C)C)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-1.1103

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01686

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHWTYGFHPHRQMP-AOOOYVTPSA-N

>  <Precursor_SMILE>
[C@H]1(CC[C@@H](CC1)[C@H](C)C)CO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3/t9-,10+

>  <Precursor_InChIKey>
KHWTYGFHPHRQMP-AOOOYVTPSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0 CFG=2
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPyQIYQ]VjjjjQel@ !Bs?Hfp@AA@y\|r@AAHg_|ZDB~PK{|Z@AAOLaBmp

>  <Molecule Name>
BTM01687

>  <Molecule Name 2>
BTM01687

>  <InChI>
InChI=1S/C10H20O4S/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h8-10H,3-7H2,1-2H3,(H,11,12,13)/t9-,10+

>  <InChiKey>
UXRSZHZHAQLLFQ-AOOOYVTPSA-N

>  <SMILES>
[C@H]1(CC[C@@H](CC1)[C@H](C)C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01687

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHWTYGFHPHRQMP-AOOOYVTPSA-N

>  <Precursor_SMILE>
[C@H]1(CC[C@@H](CC1)[C@H](C)C)CO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8(2)10-5-3-9(7-11)4-6-10/h8-11H,3-7H2,1-2H3/t9-,10+

>  <Precursor_InChIKey>
KHWTYGFHPHRQMP-AOOOYVTPSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.7224 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 P 11.2583 0.0 0.0 0
M  V30 6 O 11.2583 -1.0 0.0 0
M  V30 7 O 11.2583 1.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 12.1243 1.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 12.1243 2.5 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 Cl 12.9903 3.0 0.0 0
M  V30 14 S 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 5.1961 1.5 0.0 0
M  V30 21 N 6.9282 1.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.7942 3.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 8.6602 2.5 0.0 0
M  V30 29 O 7.7942 4.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\EB@@bklJFNLjmco`PH`cpLbK@cHdeIddedheEMdeEKJijjjjfZjZf@@@ !BbOrH_Xc|bGvt^?M{bOq_Eha}|wnH?E|VbGvH?Ha}bOq~Oxa}bGwW_Wx?bOq~Oxa}uwvH?M_|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM01688

>  <Molecule Name 2>
BTM01688

>  <InChI>
InChI=1S/C16H28Cl2N3O10PS/c17-3-5-29-32(28,30-6-4-18)31-7-8-33-10-12(15(25)20-9-14(23)24)21-13(22)2-1-11(19)16(26)27/h11-12H,1-10,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
OTKWBDDFPRROHW-UHFFFAOYSA-N

>  <SMILES>
O=P(OCCCl)(OCCCl)OCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28Cl2N3O10PS

>  <Major_Isotope_Mass>
555.061007

>  <ALogP>
-1.2066

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01688

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQUQLFOMPYWACS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OCCCl)(OCCCl)OCCCl

>  <Precursor_InChI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

>  <Precursor_InChIKey>
HQUQLFOMPYWACS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.9538

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 4.3301 -2.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZJxeMUUUTuU@`z@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwpwOP

>  <Molecule Name>
BTM01689

>  <Molecule Name 2>
BTM01689

>  <InChI>
InChI=1S/C14H24O7/c1-3-5-6-8(4-2)7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h6,9-12,14-17H,3-5,7H2,1-2H3,(H,18,19)/b8-6+

>  <InChiKey>
RCJZVXZTTKOURL-SOFGYWHQSA-N

>  <SMILES>
CCC/C=C(\CC)/COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O7

>  <Major_Isotope_Mass>
304.152203

>  <ALogP>
-1.4954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01689

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSRFYJBJQPGAAA-SOFGYWHQSA-N

>  <Precursor_SMILE>
CCC/C=C(\CC)/CO

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3/b8-6+

>  <Precursor_InChIKey>
JSRFYJBJQPGAAA-SOFGYWHQSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyQIYZijhHZ@ !BmGos^x`BupJH_X`BbGu~@H`Bb@JH_X`B

>  <Molecule Name>
BTM01690

>  <Molecule Name 2>
BTM01690

>  <InChI>
InChI=1S/C8H16O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h6H,3-5,7H2,1-2H3,(H,9,10,11)/b8-6+

>  <InChiKey>
CBSODSGGJBGTPU-SOFGYWHQSA-N

>  <SMILES>
CCC/C=C(\CC)/COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O4S

>  <Major_Isotope_Mass>
208.07693

>  <ALogP>
0.1005

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01690

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSRFYJBJQPGAAA-SOFGYWHQSA-N

>  <Precursor_SMILE>
CCC/C=C(\CC)/CO

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3/b8-6+

>  <Precursor_InChIKey>
JSRFYJBJQPGAAA-SOFGYWHQSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -4.3301 -2.9999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0 CFG=2
M  V30 22 C -5.1961 -3.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0 CFG=1
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 25 C -6.9282 -3.4999 0.0 0 CFG=1
M  V30 26 C -7.7942 -1.9999 0.0 0
M  V30 27 C -7.7942 -2.9999 0.0 0 CFG=2
M  V30 28 C -7.1361 -4.4781 0.0 0
M  V30 29 C -8.5373 -3.6691 0.0 0 CFG=1
M  V30 30 C -8.7077 -2.5932 0.0 0
M  V30 31 C -8.1306 -4.5826 0.0 0
M  V30 32 O -9.5155 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 19
M  V30 21 1 20 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 25 23
M  V30 25 1 24 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=3
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=1
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 23 22 CFG=1
M  V30 35 1 26 27
M  V30 36 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 21 23 25 27 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPA@@@DBNIMKOdfyYm^um[VyQEHdjfiecgfjjjh@JjjjjJjBduAhlch@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwpw_Gx@M{tw_C]|M{u~@M]|Mwq~@N|e{~kQ@ILXiV@

>  <Molecule Name>
BTM01691

>  <Molecule Name 2>
BTM01691

>  <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18?,19?,20?,21?,23?,24+/m1/s1

>  <InChiKey>
MUOHJTRCBBDUOW-AOASJULUSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(OC5OC(C(C(C5O)O)O)C(O)=O)=C4)CC[C@H]2O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O8

>  <Major_Isotope_Mass>
448.209718

>  <ALogP>
-0.4334

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01691

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(O)=C4)CC[C@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 18 C -1.2225 0.8577 0.0 0
M  V30 19 C -0.1704 0.5758 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0
M  V30 21 C -2.5608 -0.6284 0.0 0 CFG=1
M  V30 22 C -2.2007 1.0657 0.0 0
M  V30 23 C -2.8698 0.3225 0.0 0 CFG=2
M  V30 24 C -3.2299 -1.3716 0.0 0
M  V30 25 C -3.8479 0.5304 0.0 0
M  V30 26 C -4.2081 -1.1637 0.0 0
M  V30 27 C -4.5171 -0.2126 0.0 0
M  V30 28 C -4.157 1.4815 0.0 0
M  V30 29 C -5.4952 -0.0047 0.0 0
M  V30 30 C -5.1351 1.6894 0.0 0
M  V30 31 C -5.8042 0.9462 0.0 0
M  V30 32 O -6.7824 1.1542 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 17 15
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 17 20 CFG=1
M  V30 34 1 23 22 CFG=1
M  V30 35 1 26 27
M  V30 36 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPA@@@DBNIMKOlbfbTTrVfdRQfRfRpb`VUSTrussUUUUUUUT@EUEAd\PTJcR@@ !BYZA_IiSxPAfeXASxWrYT^D@YiVAehNkoeOb`YYNg_k~H?MD@sB^HoPb}BOq~opb}BKu~opc|BKtHoPc|BGt

>  <Molecule Name>
BTM01692

>  <Molecule Name 2>
BTM01692

>  <InChI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17-,18?,19?,20?,21?,23?,24+/m1/s1

>  <InChiKey>
MTKNDAQYHASLID-AOASJULUSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(O)=C4)CC[C@H]2OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O8

>  <Major_Isotope_Mass>
448.209718

>  <ALogP>
-0.2759

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01692

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(O)=C4)CC[C@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -2.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 20 C -3.672 -4.4781 0.0 0
M  V30 21 C -5.0732 -3.6691 0.0 0 CFG=1
M  V30 22 C -5.2436 -2.5932 0.0 0
M  V30 23 C -4.6665 -4.5826 0.0 0
M  V30 24 O -6.0514 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 1 21 24 CFG=1
M  V30 24 1 10 11
M  V30 25 1 15 14 CFG=1
M  V30 26 1 18 19
M  V30 27 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa{AR@HHpSh@cIIChdididiheIUgQRUju@AUUUUEUCItCDhl@@ !B|wbt^M^}bGwW?M^}_`CW@m\B_`CWo]\BupKWoWx@UpKW@gx@[zUoZmF@DybeX@

>  <Molecule Name>
BTM01693

>  <Molecule Name 2>
BTM01693

>  <InChI>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17-,18+/m1/s1

>  <InChiKey>
QZIGLSSUDXBTLJ-SFFUCWETSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(OS(O)(=O)=O)=C4)CC[C@H]2O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O5S

>  <Major_Isotope_Mass>
352.134445

>  <ALogP>
0.976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01693

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(O)=C4)CC[C@H]2O)C

>  <Precursor_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

>  <Precursor_InChIKey>
VOXZDWNPVJITMN-SFFUCWETSA-N

>  <Precursor_Major_Isotope_Mass>
272.1776

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -6.75 0.0 0
M  V30 2 C 12.9903 -5.25 0.0 0
M  V30 3 O 14.2894 -4.5 0.0 0
M  V30 4 C 11.6913 -4.5 0.0 0
M  V30 5 O 11.6913 -3.0 0.0 0
M  V30 6 C 10.3923 -5.25 0.0 0
M  V30 7 C 10.3923 -2.25 0.0 0
M  V30 8 O 10.3923 -6.75 0.0 0
M  V30 9 C 9.0932 -4.5 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 9.0932 -3.0 0.0 0
M  V30 12 O 7.7942 -5.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 9.0932 1.4999 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 7.7942 2.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 7.7942 3.7499 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@H@@HIrVkIrJZIQSIZYJHiHRhyZjjj`BJj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}Mwpw_Gx@MstwO]]|MswW_C\}

>  <Molecule Name>
BTM01694

>  <Molecule Name 2>
BTM01694

>  <InChI>
InChI=1S/C17H24O8/c1-2-3-4-5-9-6-10(18)8-11(7-9)24-17-14(21)12(19)13(20)15(25-17)16(22)23/h6-8,12-15,17-21H,2-5H2,1H3,(H,22,23)

>  <InChiKey>
WJGRWYUTGYWWIH-UHFFFAOYSA-N

>  <SMILES>
CCCCCC1=CC(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O8

>  <Major_Isotope_Mass>
356.147118

>  <ALogP>
-1.1583

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01694

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IRMPFYJSHJGOPE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC1=CC(O)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3

>  <Precursor_InChIKey>
IRMPFYJSHJGOPE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 0.0 1.4999 0.0 0
M  V30 7 O 0.866 -1.0 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 1.732 2.4999 0.0 0
M  V30 11 C 0.0 2.5 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 O 0.0 -2.5 0.0 0
M  V30 17 C 1.732 -2.5 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 O 2.598 -2.0 0.0 0
M  V30 21 C 1.732 -3.5 0.0 0
M  V30 22 C -0.866 -3.9999 0.0 0
M  V30 23 C 0.866 -4.0 0.0 0
M  V30 24 O 2.598 -4.0 0.0 0
M  V30 25 O -1.732 -3.4999 0.0 0
M  V30 26 O -0.866 -4.9999 0.0 0
M  V30 27 O 0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 11 15
M  V30 28 1 14 18
M  V30 29 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@L}ghykrJJJQIIKQESSJISkQJuhJ`jJjjfb`@@ !BeQBt^E?fPJfUxGx?WreJDKQxmGcWoWNx\{bUxC_|?m}JDM^}RGvw_]_|?m?~O{x@u{twOP

>  <Molecule Name>
BTM01695

>  <Molecule Name 2>
BTM01695

>  <InChI>
InChI=1S/C19H24O8/c20-12-13(21)15(17(24)25)26-18(14(12)22)27-19(9-5-2-6-10-19)16(23)11-7-3-1-4-8-11/h1,3-4,7-8,12-15,18,20-22H,2,5-6,9-10H2,(H,24,25)

>  <InChiKey>
MMZJRQQHCSANJZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1(CCCCC1)OC2OC(C(O)=O)C(C(C2O)O)O)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O8

>  <Major_Isotope_Mass>
380.147118

>  <ALogP>
-1.1827

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01695

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNODIIQQMGDSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1(CCCCC1)O)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C13H16O2/c14-12(11-7-3-1-4-8-11)13(15)9-5-2-6-10-13/h1,3-4,7-8,15H,2,5-6,9-10H2

>  <Precursor_InChIKey>
QNODIIQQMGDSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 6.4951 -3.0 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 O 5.1961 -2.2499 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 3.8971 -2.9999 0.0 0
M  V30 14 C 7.7942 -5.25 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 O 3.8971 -4.4999 0.0 0
M  V30 17 C 2.598 -2.2499 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 2.598 -5.2499 0.0 0
M  V30 20 O 2.598 -0.7499 0.0 0
M  V30 21 C 1.299 -2.9999 0.0 0
M  V30 22 C 2.598 -6.7499 0.0 0
M  V30 23 C 1.299 -4.4999 0.0 0
M  V30 24 O 0.0 -2.2499 0.0 0
M  V30 25 O 3.8971 -7.4999 0.0 0
M  V30 26 O 1.299 -7.4999 0.0 0
M  V30 27 O 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 11 14
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAH@@HE{OQsVdrrrkmk]ljlUkTEAQUUUMD@@ !B_c~H_]^}b@KW?Gx?bGu~@M^}u{vH?M_|_c~H_[^}_hBH@m\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM01696

>  <Molecule Name 2>
BTM01696

>  <InChI>
InChI=1S/C18H24O9/c1-2-3-6-9-25-17(24)10-7-4-5-8-11(10)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h4-5,7-8,12-15,18-21H,2-3,6,9H2,1H3,(H,22,23)

>  <InChiKey>
UBIFHZINZHFUGC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O9

>  <Major_Isotope_Mass>
384.142032

>  <ALogP>
-1.2783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01696

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RANVDUNFZBMTBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OCCCCC

>  <Precursor_InChI>
InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

>  <Precursor_InChIKey>
RANVDUNFZBMTBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.1099

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.8971 -7.5 0.0 0
M  V30 2 C -2.598 -6.75 0.0 0
M  V30 3 O -1.299 -7.5 0.0 0
M  V30 4 C -2.598 -5.25 0.0 0
M  V30 5 O -1.299 -4.5 0.0 0
M  V30 6 C -3.8971 -4.5 0.0 0
M  V30 7 C -1.299 -3.0 0.0 0
M  V30 8 O -5.1961 -5.25 0.0 0
M  V30 9 C -3.8971 -3.0 0.0 0
M  V30 10 O 0.0 -2.25 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -5.1961 -2.25 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 O -2.598 -0.75 0.0 0
M  V30 15 C 1.299 -1.5 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 2.598 -2.25 0.0 0
M  V30 19 C 1.299 1.5 0.0 0
M  V30 20 C 3.8971 -3.0 0.0 0
M  V30 21 C 2.598 2.25 0.0 0
M  V30 22 C 0.0 2.25 0.0 0
M  V30 23 O 4.647 -4.299 0.0 0
M  V30 24 C 4.2853 -1.5511 0.0 0
M  V30 25 C 5.397 -2.9999 0.0 0
M  V30 26 C 5.7342 -1.1628 0.0 0
M  V30 27 C 6.7948 -2.2235 0.0 0
M  V30 28 C 6.1224 0.286 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg@H@@HIrVkMrJZIQSIZSKJJRzBTuUUUU]UUU@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@oR{\{mH@lBVR@Ktn|jPl?cHoWSxR@KHoWy@

>  <Molecule Name>
BTM01697

>  <Molecule Name 2>
BTM01697

>  <InChI>
InChI=1S/C20H34O8/c1-11(2)9-19(5,26)7-8-20(6,10-12(3)4)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h11-16,18,21-23,26H,9-10H2,1-6H3,(H,24,25)

>  <InChiKey>
QOZYLVPZPRJVQQ-UHFFFAOYSA-N

>  <SMILES>
CC(CC(C#CC(CC(C)C)(O)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H34O8

>  <Major_Isotope_Mass>
402.225368

>  <ALogP>
-0.3951

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01697

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXOFYPKXCSULTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC(C#CC(CC(C)C)(O)C)(O)C)C

>  <Precursor_InChI>
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

>  <Precursor_InChIKey>
LXOFYPKXCSULTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}wXeMUUUUUU@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKu~PD`B_e?HoP

>  <Molecule Name>
BTM01698

>  <Molecule Name 2>
BTM01698

>  <InChI>
InChI=1S/C14H26O7/c1-5-6(2)7(3)8(4)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h6-12,14-17H,5H2,1-4H3,(H,18,19)

>  <InChiKey>
YPVBRUUNGJGCJS-UHFFFAOYSA-N

>  <SMILES>
CCC(C)C(C)C(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.074

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01698

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBJWJHMCZHKLQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)C(C)C(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3

>  <Precursor_InChIKey>
LBJWJHMCZHKLQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzJZYZjjh@@ !B|wbt^Ha}uwvH?Ha}_`BH@gx?bGu~@Hc|

>  <Molecule Name>
BTM01699

>  <Molecule Name 2>
BTM01699

>  <InChI>
InChI=1S/C8H18O4S/c1-5-6(2)7(3)8(4)12-13(9,10)11/h6-8H,5H2,1-4H3,(H,9,10,11)

>  <InChiKey>
NDWOZGNEFVASNS-UHFFFAOYSA-N

>  <SMILES>
CCC(C)C(C)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.4781

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01699

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBJWJHMCZHKLQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)C(C)C(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3

>  <Precursor_InChIKey>
LBJWJHMCZHKLQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 3.8971 0.0 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 6.4951 -3.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 O 3.8971 -4.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0 CFG=2
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 15 C -1.3703 -0.1398 0.0 0 CFG=1
M  V30 16 C -0.1567 -2.2417 0.0 0
M  V30 17 C 1.258 -1.5669 0.0 0
M  V30 18 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 19 C -1.616 1.3398 0.0 0 CFG=2
M  V30 20 C -1.624 -2.5536 0.0 0
M  V30 21 C -3.8713 -1.1649 0.0 0
M  V30 22 C -1.6384 2.8396 0.0 0
M  V30 23 C -2.9261 2.0703 0.0 0 CFG=2
M  V30 24 C -4.6018 -2.475 0.0 0
M  V30 25 C -4.7347 0.0616 0.0 0
M  V30 26 C -0.3508 3.6089 0.0 0
M  V30 27 C -1.6609 4.3394 0.0 0
M  V30 28 C -4.3141 1.5014 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 15
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=1
M  V30 22 1 23 19
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28 CFG=1
M  V30 28 1 9 11
M  V30 29 1 18 20 CFG=1
M  V30 30 1 22 23
M  V30 31 1 25 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 18 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkIMrsZ}\{\rIT\uZO[UUUUUUTuUUPr]HqJZ`@ !BgW@?gmph@LD]|IsHOy{\r@@aG_B]|BIwwBbhgCkossTxLwx@@BG@Qhf@N@pLA~JpO}zfpLAY

>  <Molecule Name>
BTM01700

>  <Molecule Name 2>
BTM01700

>  <InChI>
InChI=1S/C21H32O7/c1-9-5-6-11-13(20(11,2)3)12-10(9)7-8-21(12,4)28-19-16(24)14(22)15(23)17(27-19)18(25)26/h10-17,19,22-24H,1,5-8H2,2-4H3,(H,25,26)/t10-,11+,12-,13+,14?,15?,16?,17?,19?,21-/m0/s1

>  <InChiKey>
HRHBRRIPBQWRRY-NUZAUTJDSA-N

>  <SMILES>
[C@@]1([C@@H]2CCC([C@@H]3CC[C@]([C@@H]3[C@H]12)(C)OC4OC(C(O)=O)C(C(C4O)O)O)=C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32O7

>  <Major_Isotope_Mass>
396.214803

>  <ALogP>
0.0711

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01700

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRMCCTDTYSRUBE-ARUSPNSKSA-N

>  <Precursor_SMILE>
[C@@]1([C@@H]2CCC([C@@H]3CC[C@]([C@@H]3[C@H]12)(C)O)=C)(C)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15-/m0/s1

>  <Precursor_InChIKey>
FRMCCTDTYSRUBE-ARUSPNSKSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 N 0.866 3.9999 0.0 0 CHG=1
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 4.5 0.0 0
M  V30 15 O 1.732 4.4999 0.0 0 CHG=-1
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPIBBJuYpRu[tFHJHUKnrJJIJIPqJFYQLeGLDEESUUMD@@ !BupI~@M^}b@KW@m_|bKu~@M^}u{u~Ox`B_c?W@ha}_`BH_Wx?b@JH@m^}bKvHoP

>  <Molecule Name>
BTM01701

>  <Molecule Name 2>
BTM01701

>  <InChI>
InChI=1S/C12H12BrClN2O8/c13-4-1-3(16(22)23)2-5(14)6(4)15-11-9(19)7(17)8(18)10(24-11)12(20)21/h1-2,7-11,15,17-19H,(H,20,21)

>  <InChiKey>
DQIFZJWOJPZHBT-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C1=CC(=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=C1)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12BrClN2O8

>  <Major_Isotope_Mass>
425.946555

>  <ALogP>
1.8443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01701

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=CC(=C(N)C(Cl)=C1)Br

>  <Precursor_InChI>
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9144

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 Cl 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 N 5.1961 1.5 0.0 0 CHG=1
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 6.0621 1.0 0.0 0
M  V30 15 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}LQBW[\LPXaY_lbbbRbTLZXHJIf@@ !BbGu~Oxc|uwvH_Xa}upI~Ox`BbOq~@M]}_`BHoP

>  <Molecule Name>
BTM01702

>  <Molecule Name 2>
BTM01702

>  <InChI>
InChI=1S/C8H6BrClN2O3/c1-4(13)11-8-6(9)2-5(12(14)15)3-7(8)10/h2-3H,1H3,(H,11,13)

>  <InChiKey>
XWUVXIGIBDQINE-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C1=CC(=C(NC(=O)C)C(Cl)=C1)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H6BrClN2O3

>  <Major_Isotope_Mass>
291.925032

>  <ALogP>
3.3128

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01702

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=CC(=C(N)C(Cl)=C1)Br

>  <Precursor_InChI>
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9144

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 N 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 N 7.7942 3.75 0.0 0 CHG=1
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0 CHG=-1
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PZALDBMOLckGDbemgo`LQ`HDbMI\{HhhihdUEBhildhiYqIMUUTuSMUMSH@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?b@I~Oxb}bKwWoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM01703

>  <Molecule Name 2>
BTM01703

>  <InChI>
InChI=1S/C16H21BrClN5O8S/c17-12-13(20)6(18)3-9(23(30)31)14(12)32-5-8(15(27)21-4-11(25)26)22-10(24)2-1-7(19)16(28)29/h3,6-8,14H,1-2,4-5,19-20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
DRGNWARBXDUYJL-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C=1C(C(=C(N)C(Cl)C1)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21BrClN5O8S

>  <Major_Isotope_Mass>
556.998273

>  <ALogP>
-1.6177

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01703

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=CC(=C(N)C(Cl)=C1)Br

>  <Precursor_InChI>
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9144

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 N 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 Cl 5.1961 2.5 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 1.4999 0.0 0
M  V30 13 O 9.5262 2.9999 0.0 0 CHG=-1
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PZALDBIOLcmCDbemgo`LSbHTBIIL{HhhmEeDUDhildhiXpIUKUMUSMUMSP@@ !Bu{wW@gx?_`CW_]]}upI~Owx?u{wWoXb}u?sWo]_|_c?WoXb}u{u~O}_|_c?Wo]^}u?sW@gx?_`CWoWx?u?p

>  <Molecule Name>
BTM01704

>  <Molecule Name 2>
BTM01704

>  <InChI>
InChI=1S/C16H21BrClN5O8S/c17-6-3-9(23(30)31)14(12(18)13(6)20)32-5-8(15(27)21-4-11(25)26)22-10(24)2-1-7(19)16(28)29/h3,6-8,14H,1-2,4-5,19-20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
WNKXQPQSGJYQRH-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C1=CC(C(N)=C(Cl)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21BrClN5O8S

>  <Major_Isotope_Mass>
556.998273

>  <ALogP>
-1.5572

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01704

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=CC(=C(N)C(Cl)=C1)Br

>  <Precursor_InChI>
InChI=1S/C6H4BrClN2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <Precursor_InChIKey>
GLUCALKKMFBJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
249.9144

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 N 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 11.2583 -2.0 0.0 0
M  V30 11 N 9.5262 -2.0 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 9.5262 -3.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 8.6602 -3.5 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 O 7.7942 -3.0 0.0 0
M  V30 23 O 8.6602 -4.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 3.4641 -1.5 0.0 0
M  V30 26 N 14.7224 1.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 4.3301 -2.0 0.0 0
M  V30 30 O 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AH@JEIiMCKJfkg`@cIDeDeEEMldeEEBmEZjjYfjjZjij@@@ !Bb@KW@ha}uwvH@gx?upJH_]]}bGu~@M]}_c~H?Gx?u?rH_Xa}uwvH@hc|_c?W@gx?_`BH_]]}uwu~Oxc|u?sW_P

>  <Molecule Name>
BTM01705

>  <Molecule Name 2>
BTM01705

>  <InChI>
InChI=1S/C21H37N3O8S/c1-3-5-6-14(4-2)12-32-19(28)9-10-33-13-16(20(29)23-11-18(26)27)24-17(25)8-7-15(22)21(30)31/h14-16H,3-13,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
LWUKUXPAWPPUME-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC(CCCC)CC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O8S

>  <Major_Isotope_Mass>
491.230136

>  <ALogP>
-3.5111

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01705

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOXQRTZXKQZDDN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC(CCCC)CC)C=C

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

>  <Precursor_InChIKey>
GOXQRTZXKQZDDN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.4282 3.366 0.0 0
M  V30 5 C 6.4282 3.366 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.2942 3.866 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 4.732 0.0 0
M  V30 11 C 9.1602 4.366 0.0 0
M  V30 12 C 8.7942 2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 O 9.5262 1.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{pr@NN{[uVsV@HrQQKQRIRsYIQRsAJjjjfZjZf`@@ !BbOsW?@A~@hcW_Xa}upI~Ox`BmGos^}]}uwvHoWx?upI~O}]}bKwW@hc|_c}~@M]}_c?W@`

>  <Molecule Name>
BTM01706

>  <Molecule Name 2>
BTM01706

>  <InChI>
InChI=1S/C17H29N3O6S/c1-17(2,3)9-6-12(9)27-8-11(15(24)19-7-14(22)23)20-13(21)5-4-10(18)16(25)26/h9-12H,4-8,18H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
IKXRHFJGEXAWNU-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1CC1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29N3O6S

>  <Major_Isotope_Mass>
403.177707

>  <ALogP>
-1.2108

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01706

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZLAVHKVJGZQJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1CC1Br

>  <Precursor_InChI>
InChI=1S/C7H13Br/c1-7(2,3)5-4-6(5)8/h5-6H,4H2,1-3H3

>  <Precursor_InChIKey>
TZLAVHKVJGZQJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.02

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 O 8.6602 1.5 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 O 5.1961 -0.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 -2.0 0.0 0
M  V30 17 N 9.5262 -2.0 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 12.1243 -1.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 C 6.0621 3.9999 0.0 0
M  V30 24 C 5.1961 2.4999 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 8.6602 -3.5 0.0 0
M  V30 28 C 5.1961 4.4999 0.0 0
M  V30 29 C 5.1961 1.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 3.4641 -1.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 O 7.7942 -3.0 0.0 0
M  V30 34 O 8.6602 -4.5 0.0 0
M  V30 35 C 5.1961 5.4999 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 4.3301 -2.0 0.0 0
M  V30 38 N 14.7224 1.0 0.0 0
M  V30 39 C 15.5884 -0.5 0.0 0
M  V30 40 C 4.3301 5.9999 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 O 16.4544 0.0 0.0 0
M  V30 43 O 15.5884 -1.5 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec]\EH@I@jVNCKOL`XYUP@cIEDheLheEeLhldeDhleBcMUSUSSTuUUUMUUM@@@ !BupJH@gx@uwvH_X`BupKW@h`B_c}~@Gx@uwvH_]]}bGwW@m_|_c~H?Gx?_`CW_]]}bGvH_]\BupKW@gx?b@JH?Gx?_`CW_]]}_`BH_]\BupI~Ox`Buwt

>  <Molecule Name>
BTM01707

>  <Molecule Name 2>
BTM01707

>  <InChI>
InChI=1S/C30H53N3O10S/c1-5-9-11-20(7-3)17-42-27(37)15-24(30(41)43-18-21(8-4)12-10-6-2)44-19-23(28(38)32-16-26(35)36)33-25(34)14-13-22(31)29(39)40/h20-24H,5-19,31H2,1-4H3,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
KCFNVUZZVVCKCL-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(=O)OCC(CCCC)CC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=O)OCC(CCCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H53N3O10S

>  <Major_Isotope_Mass>
647.345166

>  <ALogP>
-4.5712

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01707

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ROPXFXOUUANXRR-BUHFOSPRSA-N

>  <Precursor_SMILE>
C(\C=C\C(=O)OCC(CCCC)CC)(=O)OCC(CCCC)CC

>  <Precursor_InChI>
InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+

>  <Precursor_InChIKey>
ROPXFXOUUANXRR-BUHFOSPRSA-N

>  <Precursor_Major_Isotope_Mass>
340.2613

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 13.5395 1.299 0.0 0
M  V30 2 C 14.2895 0.0 0.0 0
M  V30 3 F 15.5885 0.75 0.0 0
M  V30 4 F 15.0395 -1.299 0.0 0
M  V30 5 C 12.9904 -0.75 0.0 0
M  V30 6 F 12.2404 -2.049 0.0 0
M  V30 7 F 13.7404 -2.049 0.0 0
M  V30 8 C 11.6914 0.0 0.0 0
M  V30 9 F 12.4414 1.299 0.0 0
M  V30 10 F 10.9414 1.299 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 F 9.6423 -2.049 0.0 0
M  V30 13 F 11.1423 -2.049 0.0 0
M  V30 14 C 9.0933 0.0 0.0 0
M  V30 15 F 9.8433 1.299 0.0 0
M  V30 16 F 8.3433 1.299 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 F 7.0442 -2.049 0.0 0
M  V30 19 F 8.5442 -2.049 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 F 7.2452 1.299 0.0 0
M  V30 22 F 5.7452 1.299 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 F 4.4461 -2.049 0.0 0
M  V30 25 F 5.9462 -2.049 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 F 4.6471 1.299 0.0 0
M  V30 28 F 3.1471 1.299 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 2.598 -2.25 0.0 0
M  V30 31 O 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 33 O -1.299 0.0 0.0 0
M  V30 34 C 0.0 -2.25 0.0 0
M  V30 35 C -2.598 -0.75 0.0 0
M  V30 36 O 1.299 -3.0 0.0 0
M  V30 37 C -1.299 -3.0 0.0 0
M  V30 38 C -3.8971 0.0 0.0 0
M  V30 39 C -2.598 -2.25 0.0 0
M  V30 40 O -1.299 -4.5 0.0 0
M  V30 41 O -3.8971 1.5 0.0 0
M  V30 42 O -5.1961 -0.75 0.0 0
M  V30 43 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PAL`Kg`\^QYUPIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPVdMiCHiCHYCHYCHYCHYCLheELhbVZjjjjjjjjijjjfh@@ !B_g\ZypcV~zulJ~Lk~vIcEJpT_qMlJ~Lko|qcEJpT_qMlJ~Lk~vIcEJpT_qMlJ~Lko|qcEJpT~zu~]?mb~zw~}wob~zu~\@]m_g]{xoobnJw{k_mm

>  <Molecule Name>
BTM01708

>  <Molecule Name 2>
BTM01708

>  <InChI>
InChI=1S/C16H9F19O8/c17-8(18,7(41)43-6-3(38)1(36)2(37)4(42-6)5(39)40)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4,6,36-38H,(H,39,40)

>  <InChiKey>
DUYPPPMDXWVFDC-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H9F19O8

>  <Major_Isotope_Mass>
689.999403

>  <ALogP>
2.9889

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01708

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

>  <Precursor_InChIKey>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
513.9673

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 16.1376 1.299 0.0 0
M  V30 2 C 16.8876 0.0 0.0 0
M  V30 3 F 18.1867 0.75 0.0 0
M  V30 4 F 17.6376 -1.299 0.0 0
M  V30 5 C 15.5886 -0.75 0.0 0
M  V30 6 F 14.8386 -2.049 0.0 0
M  V30 7 F 16.3386 -2.049 0.0 0
M  V30 8 C 14.2895 0.0 0.0 0
M  V30 9 F 15.0395 1.299 0.0 0
M  V30 10 F 13.5395 1.299 0.0 0
M  V30 11 C 12.9905 -0.75 0.0 0
M  V30 12 F 12.2405 -2.049 0.0 0
M  V30 13 F 13.7405 -2.049 0.0 0
M  V30 14 C 11.6914 0.0 0.0 0
M  V30 15 F 12.4414 1.299 0.0 0
M  V30 16 F 10.9414 1.299 0.0 0
M  V30 17 C 10.3924 -0.75 0.0 0
M  V30 18 F 9.6424 -2.049 0.0 0
M  V30 19 F 11.1424 -2.049 0.0 0
M  V30 20 C 9.0933 0.0 0.0 0
M  V30 21 F 9.8433 1.299 0.0 0
M  V30 22 F 8.3433 1.299 0.0 0
M  V30 23 C 7.7943 -0.75 0.0 0
M  V30 24 F 7.0443 -2.049 0.0 0
M  V30 25 F 8.5443 -2.049 0.0 0
M  V30 26 C 6.4952 0.0 0.0 0
M  V30 27 F 7.2452 1.299 0.0 0
M  V30 28 F 5.7452 1.299 0.0 0
M  V30 29 C 5.1962 -0.75 0.0 0
M  V30 30 O 5.1962 -2.25 0.0 0
M  V30 31 N 3.8971 0.0 0.0 0
M  V30 32 C 2.5981 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTXLL`GkhTPIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPVdMiCHiCHYCHYCHYCHYCLeJjjjjjjjjijX@@ !B\`ok~[X{~Gzd~_D{\cSknkXD@Gzd~_D{@hcknkXD@Gzd~_D{\cSknkXD@Gzd~_D{@hcknkXD~GyrBwHt~GyrMGTt~Gx

>  <Molecule Name>
BTM01709

>  <Molecule Name 2>
BTM01709

>  <InChI>
InChI=1S/C12H4F19NO3/c13-4(14,3(35)32-1-2(33)34)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h1H2,(H,32,35)(H,33,34)

>  <InChiKey>
OWKJWLCGDBZQFM-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H4F19NO3

>  <Major_Isotope_Mass>
570.988779

>  <ALogP>
3.9545

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01709

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)

>  <Precursor_InChIKey>
PCIUEQPBYFRTEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
513.9673

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 O 8.6602 1.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 6.9282 -3.5 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 6.9282 -4.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.7942 3.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 8.6602 2.5 0.0 0
M  V30 29 O 7.7942 4.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\NH@I@kmOLmco`P@cIEDheDdeLeLedUEKJjjijZfjjZf@@@ !BupJH@m]}_`BH_Wx?upKW?H`B_c?W_]]}_`BH_]]}bGwW@m_|_c~H@gx?uwu~@Ha}bGvH@hc|_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM01710

>  <Molecule Name 2>
BTM01710

>  <InChI>
InChI=1S/C22H39N3O7S/c1-3-5-7-9-18(15(13-26)8-6-4-2)33-14-17(21(30)24-12-20(28)29)25-19(27)11-10-16(23)22(31)32/h13,15-18H,3-12,14,23H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
MADXIKZYGMTWQG-UHFFFAOYSA-N

>  <SMILES>
CCCCC(C=O)C(CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H39N3O7S

>  <Major_Isotope_Mass>
489.250872

>  <ALogP>
-4.4234

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01710

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LYGMPIZYNJGJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(C=O)=CCCCCC

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
LYGMPIZYNJGJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HIrVkNrJZIQSIZEHRfjjjijh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|

>  <Molecule Name>
BTM01711

>  <Molecule Name 2>
BTM01711

>  <InChI>
InChI=1S/C11H18O8/c1-2-3-4-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,2-4H2,1H3,(H,16,17)

>  <InChiKey>
IIAIZFHASAFUBZ-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCC)=O)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O8

>  <Major_Isotope_Mass>
278.100168

>  <ALogP>
-2.5319

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01711

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCC)=O

>  <Precursor_InChI>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVL@BAFR[VuZij`@ !B_`CW@h`BbGvH@gx@bGvH@ha}b@H

>  <Molecule Name>
BTM01712

>  <Molecule Name 2>
BTM01712

>  <InChI>
InChI=1S/C7H13NO3/c1-2-3-4-6(9)8-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

>  <InChiKey>
NYZBWOSRZJKQAI-UHFFFAOYSA-N

>  <SMILES>
C(CCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H13NO3

>  <Major_Isotope_Mass>
159.089543

>  <ALogP>
-1.5663

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01712

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCC)=O

>  <Precursor_InChI>
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

>  <Precursor_InChIKey>
NQPDZGIKBAWPEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0 CFG=1
M  V30 6 C 8.6602 0.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 7.7942 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 9.5262 -3.0 0.0 0
M  V30 16 O 10.3923 -1.5 0.0 0
M  V30 17 O 11.2583 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 5.1961 1.5 0.0 0
M  V30 20 N 6.9282 1.5 0.0 0
M  V30 21 C 8.6602 -3.5 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 6.9282 2.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 7.7942 3.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10 CFG=1
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 15 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\IH@MLoiO@dfkghTP@cIEHeEMDmDhbimeeEKGBjj`j`ZXfjijX`H`@ !Bb@I~Owx@PA[JK}^}b@KW@lhPmGm~O}\B_`A~@IToPA[WoWx@u{wW@kQ{upI~O}\BPA[Wo]^}_c}~O}\BbKwWo]\B_c|

>  <Molecule Name>
BTM01713

>  <Molecule Name 2>
BTM01713

>  <InChI>
InChI=1S/C22H31N3O9S/c1-3-34-21(33)18(29)22(2,13-7-5-4-6-8-13)35-12-15(19(30)24-11-17(27)28)25-16(26)10-9-14(23)20(31)32/h4-8,14-15,18,29H,3,9-12,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14?,15?,18-,22?/m0/s1

>  <InChiKey>
FXFFRUHERVXEDF-IADPYXGMSA-N

>  <SMILES>
O[C@H](C(C1=CC=CC=C1)(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O9S

>  <Major_Isotope_Mass>
513.178101

>  <ALogP>
-1.1931

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01713

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LQKRYVGRPXFFAV-JQWIXIFHSA-N

>  <Precursor_SMILE>
O1[C@]([C@@H]1C(OCC)=O)(C2=CC=CC=C2)C

>  <Precursor_InChI>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12-/m0/s1

>  <Precursor_InChIKey>
LQKRYVGRPXFFAV-JQWIXIFHSA-N

>  <Precursor_Major_Isotope_Mass>
206.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}[{BTgKUUUUUSUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snIVoMKc_r]?IeZ?_r_NxeZ|

>  <Molecule Name>
BTM01714

>  <Molecule Name 2>
BTM01714

>  <InChI>
InChI=1S/C16H26O7/c1-8(2)9-4-6-16(3,7-5-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4,8,10-13,15,17-19H,5-7H2,1-3H3,(H,20,21)

>  <InChiKey>
SGUXKJHBYZTFRQ-UHFFFAOYSA-N

>  <SMILES>
CC(C)C=1CCC(C)(OC2OC(C(O)=O)C(C(C2O)O)O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.7249

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01714

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XJWZDXFFNOMMTD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C=1CCC(C)(O)CC1

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3

>  <Precursor_InChIKey>
XJWZDXFFNOMMTD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.5 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 O 8.6602 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 9.5262 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 8.6602 -0.4999 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.4999 0.0 0
M  V30 12 C 8.6602 -1.4999 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 10.3923 2.4999 0.0 0
M  V30 15 C 11.2583 0.9999 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 O 6.0621 1.0 0.0 0
M  V30 18 C 7.7942 -2.0 0.0 0
M  V30 19 C 10.3923 -1.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 O 12.1243 1.4999 0.0 0
M  V30 22 C 5.1961 1.5 0.0 0
M  V30 23 O 9.5262 -1.9999 0.0 0
M  V30 24 O 11.2583 -2.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 5.1961 2.5 0.0 0
M  V30 27 C 4.3301 3.0 0.0 0
M  V30 28 C 6.0621 3.0 0.0 0
M  V30 29 C 4.3301 4.0 0.0 0
M  V30 30 C 6.9282 2.5 0.0 0
M  V30 31 C 3.4641 4.5 0.0 0
M  V30 32 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 12 18
M  V30 33 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPE@@@DNKO@bfnalbbTTTRTTVfvbubRvdSfSTEPULUSUUTP@@ !Bu{u~O}_|bGwWoWx@|@I~w?x?U?sW?Hb}uwwp_Xa}u{u~@Hc|_m}~O}_|_`BHoXb}u{wW?Ox?u{wWo]_|u{t

>  <Molecule Name>
BTM01715

>  <Molecule Name 2>
BTM01715

>  <InChI>
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)

>  <InChiKey>
UDJLVIABEVCMKC-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30O10

>  <Major_Isotope_Mass>
454.183897

>  <ALogP>
-1.3964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01715

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O

>  <Precursor_InChI>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 7.7942 -0.75 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 O 12.9903 2.2499 0.0 0
M  V30 15 N 11.6913 0.0 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 12.9903 -2.25 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 O 11.6913 -3.0 0.0 0
M  V30 24 O 14.2894 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5 CFG=1
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 11 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facaP@G@QYoTfVVVYw}YWfhJBfJjfH\h@@ !B_`CW?Hc|u{vH_Wz@u?q~Ox`Bb@KWoWx@u{vHoWx@u?sW?H`Bu{vHo]_|_c~H@`

>  <Molecule Name>
BTM01716

>  <Molecule Name 2>
BTM01716

>  <InChI>
InChI=1S/C18H25NO5/c1-3-5-8-13(4-2)12-24-18(23)15-10-7-6-9-14(15)17(22)19-11-16(20)21/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,19,22)(H,20,21)

>  <InChiKey>
JPXLFHYSBVXZKE-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25NO5

>  <Major_Isotope_Mass>
335.173273

>  <ALogP>
-0.4308

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01716

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O

>  <Precursor_InChI>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`p@I@PSfkIMrsZ}rbTgKUUUTAA@@@ !B_`BH@m_|uwu~@M\BbOsW?M]}_`A~@Gx?u?qWwP`}?e}W?HD?rGt

>  <Molecule Name>
BTM01717

>  <Molecule Name 2>
BTM01717

>  <InChI>
InChI=1S/C13H17NO6/c1-6-4-2-3-5-7(6)14-12-10(17)8(15)9(16)11(20-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

>  <InChiKey>
OJXJOBUSURXHLI-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO6

>  <Major_Isotope_Mass>
283.105587

>  <ALogP>
0.1991

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01717

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0734

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvH@DAIgfVUZ`H@@@ !BMxO^_w^B\Mv~Oxa\BMtw?_C}bKp

>  <Molecule Name>
BTM01718

>  <Molecule Name 2>
BTM01718

>  <InChI>
InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

>  <InChiKey>
BPEXTIMJLDWDTL-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1)C)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO

>  <Major_Isotope_Mass>
149.084064

>  <ALogP>
1.6676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01718

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0734

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.7942 -1.9999 0.0 0
M  V30 8 O 9.5262 -1.9999 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 9.5262 -2.9999 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 10.3923 -3.4999 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 10.3923 -4.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.7942 3.0 0.0 0
M  V30 27 C 11.2583 -4.9999 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\EH@I@`VNCKOLkgd\P@cIEDheLheEeLeddeLhyUSUSSTuUUMTp@@ !BupJH@gx@uwvH_X`BupKW?Hc|_c}~@Gx@uwvH_]]}bGwW@m_|_c~H?Gx?_`CW_Xa}bKwW@m_|bOrH@gx?uwu~@Ha}_c~H?@

>  <Molecule Name>
BTM01719

>  <Molecule Name 2>
BTM01719

>  <InChI>
InChI=1S/C22H37N3O10S/c1-3-5-9-34-19(29)11-16(22(33)35-10-6-4-2)36-13-15(20(30)24-12-18(27)28)25-17(26)8-7-14(23)21(31)32/h14-16H,3-13,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

>  <InChiKey>
NRXXMLHKLJIPPB-UHFFFAOYSA-N

>  <SMILES>
CCCCOC(=O)C(CC(=O)OCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H37N3O10S

>  <Major_Isotope_Mass>
535.219965

>  <ALogP>
-3.9968

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01719

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBSLOWBPDRZSMB-BQYQJAHWSA-N

>  <Precursor_SMILE>
CCCCOC(=O)/C=C/C(=O)OCCCC

>  <Precursor_InChI>
InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

>  <Precursor_InChIKey>
JBSLOWBPDRZSMB-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
228.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 1.732 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@DDir\ejdsJwZw[KA^buKUUUTuP@@ !BbKvH?Gx?_`BHoXb}upI~Ox`BM{u~`Hb}upJH?K_|u{u~`Ox@_c?W@m\B

>  <Molecule Name>
BTM01720

>  <Molecule Name 2>
BTM01720

>  <InChI>
InChI=1S/C13H16O9/c1-2-6-10(5(14)3-4-20-6)21-13-9(17)7(15)8(16)11(22-13)12(18)19/h3-4,7-9,11,13,15-17H,2H2,1H3,(H,18,19)

>  <InChiKey>
GCSZKWOHUIVKDC-UHFFFAOYSA-N

>  <SMILES>
O1C=CC(C(=C1CC)OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O9

>  <Major_Isotope_Mass>
316.079432

>  <ALogP>
-1.2602

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01720

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YIKYNHJUKRTCJL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=CC(C(=C1CC)O)=O

>  <Precursor_InChI>
InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3

>  <Precursor_InChIKey>
YIKYNHJUKRTCJL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkqr@JJ{rQbufl@QdbRbRbTrrRTRceUUMMUTuS@@@ !BupJH@m]}bGwW?Gx?bOsW_Xa}uwvH_Wx?upI~Ox`BuwwW_Xa}u?sW@gx?bOq~@M]}_c?W?@

>  <Molecule Name>
BTM01721

>  <Molecule Name 2>
BTM01721

>  <InChI>
InChI=1S/C16H29N3O7S/c1-2-3-6-26-7-8-27-10-12(15(23)18-9-14(21)22)19-13(20)5-4-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
UFGVFBSXOJPYAD-UHFFFAOYSA-N

>  <SMILES>
C(COCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29N3O7S

>  <Major_Isotope_Mass>
407.172621

>  <ALogP>
-3.3101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01721

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJMVRGXLTANFRG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOCCCC

>  <Precursor_InChI>
InChI=1S/C6H13ClO/c1-2-3-5-8-6-4-7/h2-6H2,1H3

>  <Precursor_InChIKey>
OJMVRGXLTANFRG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0654

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 4.6471 1.299 0.0 0
M  V30 17 C 3.1471 1.299 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkYEMDhidmIbhdaJ[ujjjjjh@H@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_UToWqY~Oxa}_c~H@ha}bGvH@`

>  <Molecule Name>
BTM01722

>  <Molecule Name 2>
BTM01722

>  <InChI>
InChI=1S/C17H24O7/c1-17(2,9-8-10-6-4-3-5-7-10)24-16-13(20)11(18)12(19)14(23-16)15(21)22/h3-7,11-14,16,18-20H,8-9H2,1-2H3,(H,21,22)

>  <InChiKey>
WSKWHMSJEDRZBJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1CCC(C)(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
0.4813

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01722

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXVSKJDFNJFXAJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1CCC(C)(C)O

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

>  <Precursor_InChIKey>
YXVSKJDFNJFXAJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23 CFG=2
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkArJZIQSIZZIHiBTdkUUUTDDSP@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|usu~@E_|usuW?@

>  <Molecule Name>
BTM01723

>  <Molecule Name 2>
BTM01723

>  <InChI>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)

>  <InChiKey>
HBQGHTRBYUFZLV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)C=CC)OC2OC(C(O)C(O)C2O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O8

>  <Major_Isotope_Mass>
340.115818

>  <ALogP>
0.4955

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01723

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJIOGJUNALELMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)C=CC)O)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

>  <Precursor_InChIKey>
BJIOGJUNALELMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15 CFG=2
M  V30 15 1 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChhdbdhruAADp@@ !BOrfUXGy?|GrwoWy?m{spo[^}m{wp_K^|m{vw_K^}

>  <Molecule Name>
BTM01724

>  <Molecule Name 2>
BTM01724

>  <InChI>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3-7H,1-2H3,(H,11,12,13)

>  <InChiKey>
HRHBRUPGUDLQIF-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)C=CC)OS(O)(=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O5S

>  <Major_Isotope_Mass>
244.040544

>  <ALogP>
1.9049

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01724

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJIOGJUNALELMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)C=CC)O)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

>  <Precursor_InChIKey>
BJIOGJUNALELMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.4999 0.0 0
M  V30 2 C 19.9185 0.0 0.0 0
M  V30 3 O 19.9185 1.0 0.0 0
M  V30 4 C 19.0525 -0.5 0.0 0
M  V30 5 O 18.1865 0.0 0.0 0
M  V30 6 C 19.0525 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -1.9999 0.0 0
M  V30 9 C 18.1865 -2.0 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 17.3205 -1.5 0.0 0
M  V30 12 O 18.1865 -3.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 16.4544 -2.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 O 12.9903 1.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPI@@@DBNIMKOHdfyYm_VuUUUTQQjjjjjZjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01725

>  <Molecule Name 2>
BTM01725

>  <InChI>
InChI=1S/C24H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)31-16-17-32-24-21(28)19(26)20(27)22(33-24)23(29)30/h19-22,24,26-28H,2-17H2,1H3,(H,29,30)

>  <InChiKey>
RTNQHIWCQSWCAM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCC(=O)OCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9

>  <Major_Isotope_Mass>
476.298533

>  <ALogP>
-5.8308

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01725

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXCRLBBIZJSWNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCC(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3

>  <Precursor_InChIKey>
BXCRLBBIZJSWNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 19.4855 1.5 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@r@HHpSd`AFRRGIJYIIIIIIKUTuUUUU@@@ !BbscTNOA}mwwp?OA}|Gsp?Wy?|Gsp__A||Owp_OA}|Gsp?_A||Gwp_OC}|Gsp__A|

>  <Molecule Name>
BTM01726

>  <Molecule Name 2>
BTM01726

>  <InChI>
InChI=1S/C18H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(19)23-16-17-24-25(20,21)22/h2-17H2,1H3,(H,20,21,22)

>  <InChiKey>
ZZQKKPKWHSXRLX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCC(=O)OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H36O6S

>  <Major_Isotope_Mass>
380.22326

>  <ALogP>
-4.2349

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01726

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXCRLBBIZJSWNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCC(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3

>  <Precursor_InChIKey>
BXCRLBBIZJSWNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 O 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 O 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAH@@HIrVk^RdwKMkzjjheMUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01727

>  <Molecule Name 2>
BTM01727

>  <InChI>
InChI=1S/C16H30O9/c1-2-3-4-5-6-22-7-8-23-9-10-24-16-13(19)11(17)12(18)14(25-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

>  <InChiKey>
YDERKCUJPISHBT-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O9

>  <Major_Isotope_Mass>
366.188983

>  <ALogP>
-3.4559

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01727

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZMAAYIALGURDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
GZMAAYIALGURDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.1568

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@r@HHpSb`AFRRGIIIIIKUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01728

>  <Molecule Name 2>
BTM01728

>  <InChI>
InChI=1S/C10H22O6S/c1-2-3-4-5-6-14-7-8-15-9-10-16-17(11,12)13/h2-10H2,1H3,(H,11,12,13)

>  <InChiKey>
ZELKENDDZUCUJC-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O6S

>  <Major_Isotope_Mass>
270.113709

>  <ALogP>
-1.86

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01728

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZMAAYIALGURDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
GZMAAYIALGURDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.1568

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ~jISUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM01729

>  <Molecule Name 2>
BTM01729

>  <InChI>
InChI=1S/C12H22O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h7-10,12-15H,2-6H2,1H3,(H,16,17)

>  <InChiKey>
VKBCLUYZBKMIFB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-3.1941

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01729

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCO

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyIIZjj@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01730

>  <Molecule Name 2>
BTM01730

>  <InChI>
InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

>  <InChiKey>
IDUWTCGPAPTSFB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O4S

>  <Major_Isotope_Mass>
182.06128

>  <ALogP>
-1.5982

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01730

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCO

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

>  <Precursor_InChIKey>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}[{BTgKUUUUUTuP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|tnM|VeZ|UxAW`wqZUxM|VMK`

>  <Molecule Name>
BTM01731

>  <Molecule Name 2>
BTM01731

>  <InChI>
InChI=1S/C16H26O7/c1-8(2)9-4-6-16(3,7-5-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h10-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
ITOFELOFLFZJPI-UHFFFAOYSA-N

>  <SMILES>
O(C1(CCC(CC1)=C(C)C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
0.0462

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01731

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNRLDGQZIVUQTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1(CCC(CC1)=C(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
NNRLDGQZIVUQTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkIMrsZ~jjheMUUUTuUU@`z@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01732

>  <Molecule Name 2>
BTM01732

>  <InChI>
InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-11-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h9-10,12-15,17-20H,2-8,11H2,1H3,(H,21,22)/b10-9+

>  <InChiKey>
PKLMCFOPTWPSJP-MDZDMXLPSA-N

>  <SMILES>
CCCCCCCC/C=C/COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O7

>  <Major_Isotope_Mass>
346.199153

>  <ALogP>
-3.0467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01732

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKBIQKQBLQHOSU-MDZDMXLPSA-N

>  <Precursor_SMILE>
CCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+

>  <Precursor_InChIKey>
SKBIQKQBLQHOSU-MDZDMXLPSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddarRRRRVjZjjAAd@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01733

>  <Molecule Name 2>
BTM01733

>  <InChI>
InChI=1S/C11H22O4S/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h9-10H,2-8,11H2,1H3,(H,12,13,14)/b10-9+

>  <InChiKey>
OFUCVFOKEQPEFD-MDZDMXLPSA-N

>  <SMILES>
CCCCCCCC/C=C/COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22O4S

>  <Major_Isotope_Mass>
250.12388

>  <ALogP>
-1.4508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01733

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKBIQKQBLQHOSU-MDZDMXLPSA-N

>  <Precursor_SMILE>
CCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+

>  <Precursor_InChIKey>
SKBIQKQBLQHOSU-MDZDMXLPSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9903 3.75 0.0 0
M  V30 3 O 11.6913 4.5 0.0 0
M  V30 4 C 12.9903 2.25 0.0 0
M  V30 5 O 11.6913 1.4999 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 -2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 C -1.5 -0.7499 0.0 0
M  V30 23 C -0.75 -2.049 0.0 0
M  V30 24 C -2.799 0.0 0.0 0
M  V30 25 C -4.098 -0.7499 0.0 0
M  V30 26 C -5.3971 0.0 0.0 0
M  V30 27 C -6.6961 -0.7499 0.0 0
M  V30 28 C -7.9951 0.0 0.0 0
M  V30 29 C -9.2942 -0.7499 0.0 0
M  V30 30 C -10.5932 0.0 0.0 0
M  V30 31 C -11.8923 -0.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PN@@@DBNIMKDfyYm_UUgUUDTjZZjjjjjijjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO[wWowy~Os\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01734

>  <Molecule Name 2>
BTM01734

>  <InChI>
InChI=1S/C24H42O7/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h19-22,24-27H,2-16H2,1H3,(H,28,29)

>  <InChiKey>
KSLZDLUTFMPQLH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC=1CC1CCCCCCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O7

>  <Major_Isotope_Mass>
442.293054

>  <ALogP>
-4.5525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01734

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWSVYTXIAIUBMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC=1CC1CCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H34O/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19/h19H,2-16H2,1H3

>  <Precursor_InChIKey>
MWSVYTXIAIUBMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 O 12.4413 -1.299 0.0 0
M  V30 3 O 10.9413 1.299 0.0 0
M  V30 4 O 10.3923 -0.75 0.0 0
M  V30 5 O 12.9903 0.75 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 C -1.5 -0.7499 0.0 0
M  V30 15 C -0.75 -2.049 0.0 0
M  V30 16 C -2.799 0.0 0.0 0
M  V30 17 C -4.098 -0.7499 0.0 0
M  V30 18 C -5.3971 0.0 0.0 0
M  V30 19 C -6.6961 -0.7499 0.0 0
M  V30 20 C -7.9951 0.0 0.0 0
M  V30 21 C -9.2942 -0.7499 0.0 0
M  V30 22 C -10.5932 0.0 0.0 0
M  V30 23 C -11.8923 -0.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@R@HHpP@QddarRRRbrRRUgKUUUMUUT@@ !Bu@^KA{^||Grwo[^|m{vwoK^}m{rwo[^|_w{}|K]}mwrw?[]|mwvw_K]}mwp

>  <Molecule Name>
BTM01735

>  <Molecule Name 2>
BTM01735

>  <InChI>
InChI=1S/C18H34O4S/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-22-23(19,20)21/h2-16H2,1H3,(H,19,20,21)

>  <InChiKey>
BYXJHMXYMYWUDR-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC=1CC1CCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O4S

>  <Major_Isotope_Mass>
346.217781

>  <ALogP>
-2.9566

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01735

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWSVYTXIAIUBMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC=1CC1CCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H34O/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19/h19H,2-16H2,1H3

>  <Precursor_InChIKey>
MWSVYTXIAIUBMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkNrJZIQSIZEIBTuUUUMUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01736

>  <Molecule Name 2>
BTM01736

>  <InChI>
InChI=1S/C12H20O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h7-10,12,14-16H,2-5H2,1H3,(H,17,18)

>  <InChiKey>
CERURDBELDZQJB-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O8

>  <Major_Isotope_Mass>
292.115818

>  <ALogP>
-2.8199

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01736

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

>  <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 O 10.3923 -2.25 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 N 7.7942 -0.75 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 O 6.4951 1.5 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvL@BAFR[VuVjZj@@ !B_g~w?_C}|Gsp?Wy?|Gsp?_A||Owp_@

>  <Molecule Name>
BTM01737

>  <Molecule Name 2>
BTM01737

>  <InChI>
InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

>  <InChiKey>
UPCKIPHSXMXJOX-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H15NO3

>  <Major_Isotope_Mass>
173.105193

>  <ALogP>
-1.8543

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01737

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

>  <Precursor_InChIKey>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.598 -0.9999 0.0 0
M  V30 9 O 5.1961 -0.4999 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 C 0.866 -1.9999 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 3.4641 1.4999 0.0 0
M  V30 17 C 5.1961 1.4999 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 1.0 0.0 0
M  V30 20 O 5.1961 2.4999 0.0 0
M  V30 21 O 6.9282 -1.5 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HE{IZmrJIRJJJYQsJHJVjjjjjij@@ !Bu{u~O}_|bGu~@EToWq[p?G{_u?rH@e|i]OnH_]]}|GvH?G{__c}~@Hb}bKt

>  <Molecule Name>
BTM01738

>  <Molecule Name 2>
BTM01738

>  <InChI>
InChI=1S/C15H26O8/c1-6(2)15(5,7(3)4)14(21)23-13-10(18)8(16)9(17)11(22-13)12(19)20/h6-11,13,16-18H,1-5H3,(H,19,20)

>  <InChiKey>
AMOUZVYNLSYLIS-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(C(C)C)(C(C)C)C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
-0.624

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01738

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWEMTCOXFULTNW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(C(C)C)(C(C)C)C

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3,(H,10,11)

>  <Precursor_InChIKey>
OWEMTCOXFULTNW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 C 4.3301 -1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -1.4999 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 5.1961 1.4999 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^L@DBwRYZV[fjjjf@@ !B_`CW@h`BuwvH__MxmGcW@h`B_c?JDE|i_`CW_P

>  <Molecule Name>
BTM01739

>  <Molecule Name 2>
BTM01739

>  <InChI>
InChI=1S/C11H21NO3/c1-7(2)11(5,8(3)4)10(15)12-6-9(13)14/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)

>  <InChiKey>
JRRWZJMQHDMEPY-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(C(C)C)(C(C)C)C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO3

>  <Major_Isotope_Mass>
215.152144

>  <ALogP>
0.3416

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01739

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWEMTCOXFULTNW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C(C(C)C)(C(C)C)C

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3,(H,10,11)

>  <Precursor_InChIKey>
OWEMTCOXFULTNW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 N 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 13.8564 -0.5 0.0 0
M  V30 10 O 12.9903 -2.0 0.0 0
M  V30 11 N 11.2583 -2.0 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 O 6.9282 -0.5 0.0 0
M  V30 14 O 13.8564 -1.5 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 C 11.2583 -3.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 15.5884 -0.5 0.0 0
M  V30 19 C 10.3923 -3.5 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 9.5262 -3.0 0.0 0
M  V30 23 O 10.3923 -4.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 N 16.4544 1.0 0.0 0
M  V30 26 C 17.3205 -0.5 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 O 17.3205 -1.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AH@JEAiMCKJfmc`@cIDeDeEEMldeDh]DTjjjYfjjZjZj@@@ !BuwvH_]\Bb@KW_Wx@bGwW@m_|bOq~Ox`B_`CW_Xa}bGwW@hc|b@KW_Wx@bGvH_Wx?upJH@gx@uwvH_X`BbGvH@`

>  <Molecule Name>
BTM01740

>  <Molecule Name 2>
BTM01740

>  <InChI>
InChI=1S/C21H37N3O8S/c1-2-3-4-5-6-7-11-32-19(28)10-12-33-14-16(20(29)23-13-18(26)27)24-17(25)9-8-15(22)21(30)31/h15-16H,2-14,22H2,1H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
LWHMRGHAYLJAQD-UHFFFAOYSA-N

>  <SMILES>
C(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O8S

>  <Major_Isotope_Mass>
491.230136

>  <ALogP>
-4.3759

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01740

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANISOHQJBAQUQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C)(OCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3

>  <Precursor_InChIKey>
ANISOHQJBAQUQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 0.0 -1.5 0.0 0
M  V30 25 C 0.0 -2.5 0.0 0
M  V30 26 C 0.0 -3.5 0.0 0
M  V30 27 C 0.866 -4.0 0.0 0
M  V30 28 C 0.866 -5.0 0.0 0
M  V30 29 C 1.732 -5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 3 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ~jjjjbTuUUUUUUWUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_M]|uwpwO]]|Mst

>  <Molecule Name>
BTM01741

>  <Molecule Name 2>
BTM01741

>  <InChI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h17-20,22-25H,2-4,7-16H2,1H3,(H,26,27)

>  <InChiKey>
VMHCETADWURJND-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC#CCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O7

>  <Major_Isotope_Mass>
414.261754

>  <ALogP>
-4.2069

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01741

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWJKFTYJCIEEDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCCCCCC#CCCCC

>  <Precursor_InChI>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-4,7-16H2,1H3

>  <Precursor_InChIKey>
CWJKFTYJCIEEDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.0 -1.5 0.0 0
M  V30 17 C 0.0 -2.5 0.0 0
M  V30 18 C 0.0 -3.5 0.0 0
M  V30 19 C 0.866 -4.0 0.0 0
M  V30 20 C 0.866 -5.0 0.0 0
M  V30 21 C 1.732 -5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 3 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarRRRRRRRuUUUWU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@FL@XpAl@FL@[@

>  <Molecule Name>
BTM01742

>  <Molecule Name 2>
BTM01742

>  <InChI>
InChI=1S/C16H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-4,7-16H2,1H3,(H,17,18,19)

>  <InChiKey>
XLRKMFNDVWQRRL-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCC#CCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O4S

>  <Major_Isotope_Mass>
318.18648

>  <ALogP>
-2.611

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01742

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWJKFTYJCIEEDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCCCCCC#CCCCC

>  <Precursor_InChI>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-4,7-16H2,1H3

>  <Precursor_InChIKey>
CWJKFTYJCIEEDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 12.9903 -2.25 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 14.2894 1.5 0.0 0
M  V30 8 O 15.5884 -0.75 0.0 0
M  V30 9 O 11.4904 -2.2499 0.0 0
M  V30 10 C 14.2894 -3.0 0.0 0
M  V30 11 C 12.2404 -3.549 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 16.8875 0.0 0.0 0
M  V30 15 C 14.2894 -4.5 0.0 0
M  V30 16 C 15.5884 -2.25 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 7.7942 2.25 0.0 0
M  V30 19 N 10.3923 2.25 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 15.5884 -5.25 0.0 0
M  V30 22 C 16.8875 -3.0 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 10.3923 3.75 0.0 0
M  V30 26 C 16.8875 -4.5 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 11.6913 4.5 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 12.9903 3.75 0.0 0
M  V30 31 O 11.6913 6.0 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\IH@MDofNAHfkghTP@cIEDhiEMieDdilUeEKJijjZjhIhFbijX@@@ !Bo]\@_`KWOwxBb@A~o]\VPKwWK|h@_kvH@m\?_osW@h`?_`JHo]^}u{wWoX`@_kvH?M\Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM01743

>  <Molecule Name 2>
BTM01743

>  <InChI>
InChI=1S/C22H31N3O9S/c1-3-34-21(32)18(22(2,33)13-7-5-4-6-8-13)35-12-15(19(29)24-11-17(27)28)25-16(26)10-9-14(23)20(30)31/h4-8,14-15,18,33H,3,9-12,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
NHQBVXJAKKEHKB-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=CC=C1)(C(C(=O)OCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O9S

>  <Major_Isotope_Mass>
513.178101

>  <ALogP>
-1.1931

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01743

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C2=CC=CC=C2)C(O1)C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

>  <Precursor_InChIKey>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 0.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 7.7942 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 9.5262 -3.0 0.0 0
M  V30 16 O 10.3923 -1.5 0.0 0
M  V30 17 O 11.2583 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 5.1961 1.5 0.0 0
M  V30 20 N 6.9282 1.5 0.0 0
M  V30 21 C 8.6602 -3.5 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 6.9282 2.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 7.7942 3.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 15 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\IH@MLoiO@dfkghTP@cIEHeEMDmDhbimeeEKGBjj`j`ZXfjijX@@@ !Bu?rH?M^}mGcs^Hb}u?q~Ot@ieQBH?Gx?u{wWo[QxWqZHo]^}bKu~OyTP_c~H@gx?WqZHoXb}bOrH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM01744

>  <Molecule Name 2>
BTM01744

>  <InChI>
InChI=1S/C22H31N3O9S/c1-3-34-21(33)18(29)22(2,13-7-5-4-6-8-13)35-12-15(19(30)24-11-17(27)28)25-16(26)10-9-14(23)20(31)32/h4-8,14-15,18,29H,3,9-12,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

>  <InChiKey>
FXFFRUHERVXEDF-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=CC=C1)(C(O)C(=O)OCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O9S

>  <Major_Isotope_Mass>
513.178101

>  <ALogP>
-1.1931

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01744

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C2=CC=CC=C2)C(O1)C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

>  <Precursor_InChIKey>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -2.1855 -0.1021 0.0 0
M  V30 19 C -0.7653 0.8956 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 21 C -2.5851 -0.2282 0.0 0
M  V30 22 C -2.6896 -1.2228 0.0 0
M  V30 23 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 20 16 CFG=3
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 17 20
M  V30 25 1 20 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}tlbTGNVmUUUUUUUVCQrs@@ !BjsHkc_yXEMHkLgzXJxw~fNSRJsJkLnPM?e`TtgyGpd_dcWyXEHt@J@@W_d\

>  <Molecule Name>
BTM01745

>  <Molecule Name 2>
BTM01745

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8+,9?,10?,11?,12?,14?,16+/m0/s1

>  <InChiKey>
NTOYHCBJHFKMNC-HURJZTBUSA-N

>  <SMILES>
[C@]12([C@@H](C[C@@H]([C@]1(C)C)CC2)OC3OC(C(O)=O)C(C(C3O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.7015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01745

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-QXFUBDJGSA-N

>  <Precursor_SMILE>
[C@]12([C@@H](C[C@@H]([C@]1(C)C)CC2)O)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-QXFUBDJGSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -2.1855 -0.1021 0.0 0
M  V30 11 C -0.7653 0.8956 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 C -2.5851 -0.2282 0.0 0
M  V30 14 C -2.6896 -1.2228 0.0 0
M  V30 15 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11 CFG=1
M  V30 11 1 12 8 CFG=3
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 9 12
M  V30 16 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTbTPmZ\mUUUUXiFKT@@ !Bxgtm_VpjXrilEVpj_dnrRvpU_eQlEP@h@A]~Rp

>  <Molecule Name>
BTM01746

>  <Molecule Name 2>
BTM01746

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(9,3)8(6-7)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/t7-,8+,10+/m0/s1

>  <InChiKey>
RKXQQUHNCREIFU-QXFUBDJGSA-N

>  <SMILES>
[C@]12([C@@H](C[C@@H]([C@]1(C)C)CC2)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.8944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01746

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-QXFUBDJGSA-N

>  <Precursor_SMILE>
[C@]12([C@@H](C[C@@H]([C@]1(C)C)CC2)O)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-QXFUBDJGSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.7499 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.2499 0.0 0
M  V30 12 O -1.299 4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.4999 0.0 0
M  V30 15 C -6.4951 -1.4999 0.0 0
M  V30 16 C -3.8971 -1.4999 0.0 0
M  V30 17 C -5.1961 0.75 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -3.8971 -2.9999 0.0 0
M  V30 21 C -2.598 -0.7499 0.0 0
M  V30 22 C -6.4951 1.5 0.0 0
M  V30 23 C -7.7942 0.75 0.0 0
M  V30 24 C -7.7942 -3.7499 0.0 0
M  V30 25 C -5.1961 -3.7499 0.0 0
M  V30 26 C -9.0932 1.5 0.0 0
M  V30 27 C -9.0932 -2.9999 0.0 0
M  V30 28 C -7.7942 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 1 20 25
M  V30 30 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAp@@HIrVkYEMDhidmIhhdiUAJrNkVjjjjjjfjj`@@ !BUpJWoWy@r@JW@gx@e{w~`D`BepIW@db}?dAHoWz@U{u~wt`BR@IW@g{_U{uHoWz@_e}H@gy_

>  <Molecule Name>
BTM01747

>  <Molecule Name 2>
BTM01747

>  <InChI>
InChI=1S/C21H34O7/c1-10(2)13-6-5-12(4)21(8-7-11(3)9-14(13)21)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h9-10,12-18,20,22-24H,5-8H2,1-4H3,(H,25,26)

>  <InChiKey>
KZGDRJBCNFXQFN-UHFFFAOYSA-N

>  <SMILES>
CC(C)C1CCC(C)C2(OC3OC(C(O)=O)C(C(C3O)O)O)CCC(C)=CC12

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.2806

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01747

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
COGPRPSWSKLKTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C1CCC(C)C2(O)CCC(C)=CC12

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3

>  <Precursor_InChIKey>
COGPRPSWSKLKTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@H@@HIrVkNrJZIQSIZEIHRfjjjijj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM01748

>  <Molecule Name 2>
BTM01748

>  <InChI>
InChI=1S/C13H22O8/c1-2-3-4-5-6-7(14)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h8-11,13,15-17H,2-6H2,1H3,(H,18,19)

>  <InChiKey>
KESMVFWZUZOFER-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O8

>  <Major_Isotope_Mass>
306.131468

>  <ALogP>
-3.1079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01748

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MNWFXJYAOYHMED-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCC

>  <Precursor_InChI>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

>  <Precursor_InChIKey>
MNWFXJYAOYHMED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 O 5.1961 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNL@BAFR[VuUjfjh@@ !B_`CW@h`BbGvH?Gx@bGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM01749

>  <Molecule Name 2>
BTM01749

>  <InChI>
InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

>  <InChiKey>
RNFCYFVPNIXAHP-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO3

>  <Major_Isotope_Mass>
187.120843

>  <ALogP>
-2.1423

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01749

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MNWFXJYAOYHMED-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCC

>  <Precursor_InChI>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

>  <Precursor_InChIKey>
MNWFXJYAOYHMED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 N 9.0932 1.5 0.0 0
M  V30 19 C 10.3923 2.25 0.0 0
M  V30 20 C 11.6913 1.5 0.0 0
M  V30 21 C 10.3923 3.75 0.0 0
M  V30 22 C 12.9903 2.25 0.0 0
M  V30 23 C 11.6913 4.5 0.0 0
M  V30 24 C 12.9903 3.75 0.0 0
M  V30 25 C 14.2894 1.5 0.0 0
M  V30 26 O 14.2894 4.5 0.0 0
M  V30 27 O 14.2894 0.0 0.0 0
M  V30 28 O 15.5884 2.25 0.0 0
M  V30 29 C 14.2894 6.0 0.0 0
M  V30 30 O 15.5884 6.75 0.0 0
M  V30 31 C 12.9903 6.75 0.0 0
M  V30 32 C 15.5884 8.25 0.0 0
M  V30 33 O 11.6913 6.0 0.0 0
M  V30 34 C 12.9903 8.25 0.0 0
M  V30 35 C 16.8875 9.0 0.0 0
M  V30 36 C 14.2894 9.0 0.0 0
M  V30 37 O 11.6913 9.0 0.0 0
M  V30 38 O 18.1865 8.25 0.0 0
M  V30 39 O 16.8875 10.5 0.0 0
M  V30 40 O 14.2894 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 12 15
M  V30 41 1 14 16
M  V30 42 1 23 24
M  V30 43 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]RMH@LA@hhDIemk`RZV^P@cIIBhhddmleDeLhcDhieEhyYxuuCbmP@@AL@EMUUTtA@PAP !Bl?at~E\}rKvW?Gy_R@I~`E\}RKuHoY\BepIH@e\}rKuH@lb}_m}H@lb}rKuH@gy_rKuWO\b}R@J~@L`}R@I~Wxc|_dCHOT`}U?qH?D`B

>  <Molecule Name>
BTM01750

>  <Molecule Name 2>
BTM01750

>  <InChI>
InChI=1S/C24H22N4O11S/c29-18-19(30)21(23(34)35)39-24(20(18)31)38-16-9-6-13(11-15(16)22(32)33)27-26-12-4-7-14(8-5-12)40(36,37)28-17-3-1-2-10-25-17/h1-11,18-21,24,29-31H,(H,25,28)(H,32,33)(H,34,35)/b27-26+

>  <InChiKey>
FAQPTLMYJUVKHW-CYYJNZCTSA-N

>  <SMILES>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(C(O)=O)=C3)C=C2)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H22N4O11S

>  <Major_Isotope_Mass>
574.100579

>  <ALogP>
1.865

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01750

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_SMILE>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(O)=O)=C3)C=C2)=N1

>  <Precursor_InChI>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

>  <Precursor_InChIKey>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_Major_Isotope_Mass>
398.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 N 7.7942 2.25 0.0 0
M  V30 18 N 9.0932 1.5 0.0 0
M  V30 19 C 10.3923 2.25 0.0 0
M  V30 20 C 11.6913 1.5 0.0 0
M  V30 21 C 10.3923 3.75 0.0 0
M  V30 22 C 12.9903 2.25 0.0 0
M  V30 23 C 11.6913 4.5 0.0 0
M  V30 24 C 12.9903 3.75 0.0 0
M  V30 25 C 14.2894 1.5 0.0 0
M  V30 26 O 14.2894 4.5 0.0 0
M  V30 27 O 15.5884 2.25 0.0 0
M  V30 28 O 14.2894 0.0 0.0 0
M  V30 29 C 15.5884 -0.75 0.0 0
M  V30 30 O 15.5884 -2.25 0.0 0
M  V30 31 C 16.8875 0.0 0.0 0
M  V30 32 C 16.8875 -3.0 0.0 0
M  V30 33 O 16.8875 1.5 0.0 0
M  V30 34 C 18.1865 -0.75 0.0 0
M  V30 35 C 16.8875 -4.5 0.0 0
M  V30 36 C 18.1865 -2.25 0.0 0
M  V30 37 O 19.4855 0.0 0.0 0
M  V30 38 O 15.5884 -5.25 0.0 0
M  V30 39 O 18.1865 -5.25 0.0 0
M  V30 40 O 19.4855 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 12 15
M  V30 41 1 14 16
M  V30 42 1 23 24
M  V30 43 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]RMH@LA@hhDIemk`RZV^P@cIIBhhddmleDeLhUDhieEhyYxuuCbmP@@AL@EMUUTtA@PAP !B\{bt^Ha}u{vH@m_|_c~H_Wx@u{wWoX`BbOq~Owx@u{wW?M^}u?q~O}^}u{u~O}_|u{wWoWx@u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM01751

>  <Molecule Name 2>
BTM01751

>  <InChI>
InChI=1S/C24H22N4O11S/c29-16-9-6-13(11-15(16)23(35)39-24-20(32)18(30)19(31)21(38-24)22(33)34)27-26-12-4-7-14(8-5-12)40(36,37)28-17-3-1-2-10-25-17/h1-11,18-21,24,29-32H,(H,25,28)(H,33,34)/b27-26+

>  <InChiKey>
AYXNMNPJDKYJDE-CYYJNZCTSA-N

>  <SMILES>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=O)=C3)C=C2)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H22N4O11S

>  <Major_Isotope_Mass>
574.100579

>  <ALogP>
1.865

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01751

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_SMILE>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(O)=O)=C3)C=C2)=N1

>  <Precursor_InChI>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

>  <Precursor_InChIKey>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_Major_Isotope_Mass>
398.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 N 9.0932 1.5 0.0 0
M  V30 31 C 10.3923 2.25 0.0 0
M  V30 32 C 11.6913 1.5 0.0 0
M  V30 33 C 10.3923 3.75 0.0 0
M  V30 34 C 12.9903 2.25 0.0 0
M  V30 35 C 11.6913 4.5 0.0 0
M  V30 36 C 12.9903 3.75 0.0 0
M  V30 37 C 14.2894 1.5 0.0 0
M  V30 38 O 14.2894 4.5 0.0 0
M  V30 39 O 14.2894 0.0 0.0 0
M  V30 40 O 15.5884 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 37 40
M  V30 40 1 15 21
M  V30 41 1 17 22
M  V30 42 1 20 24
M  V30 43 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]RMH@LIIkhDMDaemcjV^P@cIICEEEDddhmiehmUDeLhxTEUetcbmT@T@UAUML@ELD@PGP !B|wbt^M^}bKu~O}_|_c~H?M]}bKu~@M^}bKvHoWx?_c?W?Gx?u?rH?Hb}_`CWo]^}bKvH?M_|u?rH?Hb}_c~H?Hb}bKvH?Gx?bKwWoXb}

>  <Molecule Name>
BTM01752

>  <Molecule Name 2>
BTM01752

>  <InChI>
InChI=1S/C24H23N4O11S/c29-16-9-6-13(11-15(16)23(33)34)27-26-12-4-7-14(8-5-12)40(37,38)28(17-3-1-2-10-25-17)22-20(32)18(30)19(31)21(39-22)24(35)36/h1-11,18-22,28-32H,(H,33,34)(H,35,36)/b27-26+

>  <InChiKey>
JJRUKWRYQLGUET-CYYJNZCTSA-N

>  <SMILES>
C1=CC=CC([NH](S(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(O)=O)=C3)C=C2)C4OC(C(O)C(O)C4O)C(O)=O)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H23N4O11S

>  <Major_Isotope_Mass>
575.108404

>  <ALogP>
1.7163

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01752

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_SMILE>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(O)=O)=C3)C=C2)=N1

>  <Precursor_InChI>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

>  <Precursor_InChIKey>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_Major_Isotope_Mass>
398.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 10.5 0.0 0
M  V30 2 O 8.3433 11.799 0.0 0
M  V30 3 O 7.5933 10.4999 0.0 0
M  V30 4 N 10.3923 11.25 0.0 0
M  V30 5 C 9.0932 9.0 0.0 0
M  V30 6 C 10.3923 12.75 0.0 0
M  V30 7 C 7.7942 8.25 0.0 0
M  V30 8 C 10.3923 8.25 0.0 0
M  V30 9 N 11.6913 13.5 0.0 0
M  V30 10 C 9.0932 13.5 0.0 0
M  V30 11 C 7.7942 6.75 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 C 11.6913 15.0 0.0 0
M  V30 14 C 9.0932 15.0 0.0 0
M  V30 15 C 9.0932 6.0 0.0 0
M  V30 16 C 10.3923 15.75 0.0 0
M  V30 17 N 9.0932 4.5 0.0 0
M  V30 18 N 7.7942 3.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 O 7.7942 -2.25 0.0 0
M  V30 27 O 5.1961 -2.25 0.0 0
M  V30 28 N 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 12 15
M  V30 33 1 14 16
M  V30 34 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TZFH@LA@hmhDIego`@cIIBhhddmleDeLhTihyYxutmP@@AL@EMS@@PAP !B|wbt^Hb}u{vH@m\B_c~HoWx@uwwW_X`BbOq~Owx@u{wW?M^}u?q~O}^}u{u~O}_|u{u~@M]}u?sWoWx?u?p

>  <Molecule Name>
BTM01753

>  <Molecule Name 2>
BTM01753

>  <InChI>
InChI=1S/C20H17N5O6S/c26-17-9-6-14(11-16(17)20(29)22-12-19(27)28)24-23-13-4-7-15(8-5-13)32(30,31)25-18-3-1-2-10-21-18/h1-11,26H,12H2,(H,21,25)(H,22,29)(H,27,28)/b24-23+

>  <InChiKey>
OQDQJNFQKUVYII-WCWDXBQESA-N

>  <SMILES>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(=O)NCC(O)=O)=C3)C=C2)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H17N5O6S

>  <Major_Isotope_Mass>
455.089954

>  <ALogP>
2.8306

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01753

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_SMILE>
C1=CC=CC(NS(=O)(=O)C2=CC=C(/N=N/C3=CC=C(O)C(C(O)=O)=C3)C=C2)=N1

>  <Precursor_InChI>
InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+

>  <Precursor_InChIKey>
NCEXYHBECQHGNR-QZQOTICOSA-N

>  <Precursor_Major_Isotope_Mass>
398.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 5.9999 0.0 0
M  V30 2 C -1.299 4.4999 0.0 0
M  V30 3 O 0.0 3.7499 0.0 0
M  V30 4 C -2.598 3.75 0.0 0
M  V30 5 O -2.598 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -5.1961 3.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -5.1961 2.25 0.0 0
M  V30 12 O -6.4951 4.5 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -6.4951 1.5 0.0 0
M  V30 15 C -5.084 -2.2458 0.0 0
M  V30 16 C -6.4355 0.0949 0.0 0
M  V30 17 C -6.1836 -3.266 0.0 0
M  V30 18 C -3.6506 -2.6879 0.0 0
M  V30 19 C -7.8688 -0.3471 0.0 0
M  V30 20 C -7.6668 -3.0425 0.0 0
M  V30 21 C -5.8498 -4.7284 0.0 0
M  V30 22 C -3.3169 -4.1503 0.0 0
M  V30 23 C -8.4168 -1.7434 0.0 0
M  V30 24 C -8.4168 -4.3415 0.0 0
M  V30 25 C -4.4164 -5.1705 0.0 0
M  V30 26 C -9.9168 -1.7434 0.0 0
M  V30 27 C -9.9168 -4.3415 0.0 0
M  V30 28 C -10.6668 -3.0425 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 2 20 23
M  V30 30 1 22 25
M  V30 31 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkIMrsZ}rrknIVVuFo[UUUUPLD@D@@@ !Bv\AofdPThLUYH@PT{yiDyFCEVRCYpDRTQARPM\U`b@I~O~qhuhBH_Xa}@J{@Qgx?ffBZXLAF

>  <Molecule Name>
BTM01754

>  <Molecule Name 2>
BTM01754

>  <InChI>
InChI=1S/C21H20O7/c22-16-17(23)19(20(25)26)28-21(18(16)24)27-15-10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-10,15-19,21-24H,(H,25,26)

>  <InChiKey>
WYHMFMAUYRHUME-UHFFFAOYSA-N

>  <SMILES>
O(C1C=CC2=CC=CC=C2C3=CC=CC=C31)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O7

>  <Major_Isotope_Mass>
384.120903

>  <ALogP>
1.3492

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01754

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHCXDCWFEKBDJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C=CC2=CC=CC=C2C3=CC=CC=C31

>  <Precursor_InChI>
InChI=1S/C15H12O/c16-15-10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-10,15-16H

>  <Precursor_InChIKey>
XHCXDCWFEKBDJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.4999 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.4999 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 2.9999 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C 0.112 -2.2458 0.0 0
M  V30 8 C -1.2393 0.0949 0.0 0
M  V30 9 C -0.9874 -3.266 0.0 0
M  V30 10 C 1.5454 -2.6879 0.0 0
M  V30 11 C -2.6727 -0.3471 0.0 0
M  V30 12 C -2.4707 -3.0425 0.0 0
M  V30 13 C -0.6537 -4.7284 0.0 0
M  V30 14 C 1.8792 -4.1503 0.0 0
M  V30 15 C -3.2207 -1.7434 0.0 0
M  V30 16 C -3.2207 -4.3415 0.0 0
M  V30 17 C 0.7796 -5.1705 0.0 0
M  V30 18 C -4.7207 -1.7434 0.0 0
M  V30 19 C -4.7207 -4.3415 0.0 0
M  V30 20 C -5.4707 -3.0425 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 2 12 15
M  V30 21 1 14 17
M  V30 22 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbm@R@HHpP@QddatTRbRVVtzpTyVj`XH@@HTh@@ !B]h@@GdZ_[yi`q][_eDRH_]]}@NFPBgx?_c?lYyQ[uww@QlAFeEl

>  <Molecule Name>
BTM01755

>  <Molecule Name 2>
BTM01755

>  <InChI>
InChI=1S/C15H12O4S/c16-20(17,18)19-15-10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-10,15H,(H,16,17,18)

>  <InChiKey>
XEPZIFUXGRDDIQ-UHFFFAOYSA-N

>  <SMILES>
O(C1C=CC2=CC=CC=C2C3=CC=CC=C31)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12O4S

>  <Major_Isotope_Mass>
288.04563

>  <ALogP>
2.9451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01755

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHCXDCWFEKBDJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C=CC2=CC=CC=C2C3=CC=CC=C31

>  <Precursor_InChI>
InChI=1S/C15H12O/c16-15-10-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-10,15-16H

>  <Precursor_InChIKey>
XHCXDCWFEKBDJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 9.5262 -2.0 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 7.7942 -2.9999 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 8.7942 -3.0 0.0 0
M  V30 19 C 7.7942 -3.9999 0.0 0
M  V30 20 C 6.7942 -2.9999 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 12.6243 0.366 0.0 0
M  V30 26 C 12.9903 -0.9999 0.0 0
M  V30 27 C 11.6243 -1.366 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 7.7942 3.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 15 23
M  V30 23 1 17 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\EH@I@`VNCKOJgod\P@cIEDheLheEIeMYLjhiYUSUSSUSUUSTp@@ !BbGwW_Wx?b@KW@ha}uwvH_]]}_`A~Owx?b@KW@h`BupKW_T@Vrb~H_Wx@uwu~@H`BmGos^}\BupKW_]]}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM01756

>  <Molecule Name 2>
BTM01756

>  <InChI>
InChI=1S/C22H37N3O10S/c1-21(2,3)34-17(29)9-14(20(33)35-22(4,5)6)36-11-13(18(30)24-10-16(27)28)25-15(26)8-7-12(23)19(31)32/h12-14H,7-11,23H2,1-6H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

>  <InChiKey>
UNXFPXFDIGHKBG-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)OC(=O)C(CC(=O)OC(C)(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H37N3O10S

>  <Major_Isotope_Mass>
535.219965

>  <ALogP>
-0.9034

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01756

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSVGHYYKWDQHFV-FPLPWBNLSA-N

>  <Precursor_SMILE>
CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7-

>  <Precursor_InChIKey>
MSVGHYYKWDQHFV-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
228.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.9739 0.06 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C 0.4039 0.3105 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C 0.8944 -0.5718 0.0 0
M  V30 21 C -2.5608 -1.0443 0.0 0
M  V30 22 C -1.7518 -2.4455 0.0 0
M  V30 23 C -2.6653 -2.0388 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 25 1 18 20
M  V30 26 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnkAp@@HIrVkIMrsZ}sObTEL\uZuUUUUUTuP@@ !Bx?yE_RTBVgsc?bW|QWve?Ap@x?{c@[`~I_szH?jL_Yk|fgwE?LTcjROfeTH

>  <Molecule Name>
BTM01757

>  <Molecule Name 2>
BTM01757

>  <InChI>
InChI=1S/C16H22O7/c17-10-11(18)14(15(20)21)23-16(12(10)19)22-13-8-4-5-9(13)7-3-1-2-6(7)8/h1-2,6-14,16-19H,3-5H2,(H,20,21)

>  <InChiKey>
IDCVQQNNINTGHJ-UHFFFAOYSA-N

>  <SMILES>
O(C1C2CCC1C3CC=CC23)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-2.0666

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01757

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
APYNHLMZZVHURR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C2CCC1C3CC=CC23

>  <Precursor_InChI>
InChI=1S/C10H14O/c11-10-8-4-5-9(10)7-3-1-2-6(7)8/h1-2,6-11H,3-5H2

>  <Precursor_InChIKey>
APYNHLMZZVHURR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.9739 0.06 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C 0.4039 0.3105 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 12 C 0.8944 -0.5718 0.0 0
M  V30 13 C -2.5608 -1.0443 0.0 0
M  V30 14 C -1.7518 -2.4455 0.0 0
M  V30 15 C -2.6653 -2.0388 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 9 11
M  V30 16 1 10 12
M  V30 17 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foQ@R@HHpP@QddatTTVpeRuYruUUTu@@@ !BXkHbmQM@Q_t\@Ohc~hq}forZ_\W|qRNiH~ZUP`

>  <Molecule Name>
BTM01758

>  <Molecule Name 2>
BTM01758

>  <InChI>
InChI=1S/C10H14O4S/c11-15(12,13)14-10-8-4-5-9(10)7-3-1-2-6(7)8/h1-2,6-10H,3-5H2,(H,11,12,13)

>  <InChiKey>
SKAHJNUUVZDSHP-UHFFFAOYSA-N

>  <SMILES>
O(C1C2CCC1C3CC=CC23)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
-0.4707

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01758

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
APYNHLMZZVHURR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C2CCC1C3CC=CC23

>  <Precursor_InChI>
InChI=1S/C10H14O/c11-10-8-4-5-9(10)7-3-1-2-6(7)8/h1-2,6-11H,3-5H2

>  <Precursor_InChIKey>
APYNHLMZZVHURR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 O 8.6602 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@H@@HIrVkNrJZIQSIZEIIIHRfjjjijjjh@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM01759

>  <Molecule Name 2>
BTM01759

>  <InChI>
InChI=1S/C17H30O8/c1-2-3-4-5-6-7-8-9-10-11(18)24-17-14(21)12(19)13(20)15(25-17)16(22)23/h12-15,17,19-21H,2-10H2,1H3,(H,22,23)

>  <InChiKey>
JRKKQJNKNQAQKN-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O8

>  <Major_Isotope_Mass>
362.194068

>  <ALogP>
-4.2599

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01759

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDPHROOEEOARMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
ZDPHROOEEOARMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 O 8.6602 -1.4999 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaa`@B@PqIm[UUUjfjjj@@ !B_`CW?Hc|bGvH@gx@bGvH?Ha}bOrH_X`BbGvH?Ha}bOp

>  <Molecule Name>
BTM01760

>  <Molecule Name 2>
BTM01760

>  <InChI>
InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)

>  <InChiKey>
HEUQYIQQCNOXOG-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H25NO3

>  <Major_Isotope_Mass>
243.183444

>  <ALogP>
-3.2943

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01760

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDPHROOEEOARMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
ZDPHROOEEOARMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 6.4951 1.4999 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.7499 0.0 0
M  V30 12 C 7.7942 2.2499 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 9.0932 1.4999 0.0 0
M  V30 15 C 7.7942 3.7499 0.0 0
M  V30 16 C 10.3923 2.2499 0.0 0
M  V30 17 O 6.4951 4.5 0.0 0
M  V30 18 C 9.0932 4.4999 0.0 0
M  V30 19 C 11.6913 1.4999 0.0 0
M  V30 20 C 10.3923 3.7499 0.0 0
M  V30 21 O 9.0932 5.9999 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 O 12.9903 2.2499 0.0 0
M  V30 24 O 11.6913 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 11 13
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HEXIZmzdrrso[MljMGKTEAEUUMD@@ !B_`CW?H`Bu{vH_Wx@u?q~Ox`Bb@JH_Wx@|@I~wxb}uwwp_X`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM01761

>  <Molecule Name 2>
BTM01761

>  <InChI>
InChI=1S/C15H18O9/c1-2-22-14(21)7-5-3-4-6-8(7)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h3-6,9-12,15-18H,2H2,1H3,(H,19,20)

>  <InChiKey>
VAGWLIZRDHAIKO-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
0.0029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01761

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GYCKQBWUSACYIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(O)=C1C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

>  <Precursor_InChIKey>
GYCKQBWUSACYIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5742 4.5547 0.0 0
M  V30 2 N 5.2594 3.7956 0.0 0 CHG=1
M  V30 3 O 4.2555 4.3371 0.0 0 CHG=-1
M  V30 4 C 5.2594 2.2773 0.0 0
M  V30 5 C 3.9445 1.5182 0.0 0
M  V30 6 C 6.5742 1.5182 0.0 0
M  V30 7 O 2.6297 2.2773 0.0 0
M  V30 8 C 3.9445 0.0 0.0 0
M  V30 9 C 6.5742 0.0 0.0 0
M  V30 10 C 2.6297 3.7956 0.0 0
M  V30 11 C 5.2594 -0.7591 0.0 0
M  V30 12 C 2.6297 -0.7591 0.0 0
M  V30 13 N 7.8891 -0.7591 0.0 0 CHG=1
M  V30 14 O 3.789 4.6636 0.0 0
M  V30 15 C 1.3148 4.5547 0.0 0
M  V30 16 C 1.3148 0.0 0.0 0
M  V30 17 C 2.6297 -2.2773 0.0 0
M  V30 18 O 7.8891 -2.2773 0.0 0
M  V30 19 O 9.2039 0.0 0.0 0 CHG=-1
M  V30 20 C 3.9445 6.073 0.0 0
M  V30 21 O 0.0 3.7956 0.0 0
M  V30 22 C 1.3148 6.073 0.0 0
M  V30 23 C 1.3148 1.5182 0.0 0
M  V30 24 C 5.2594 6.8321 0.0 0
M  V30 25 C 2.6297 6.8321 0.0 0
M  V30 26 O 0.0 6.8321 0.0 0
M  V30 27 O 6.5742 6.073 0.0 0
M  V30 28 O 5.2594 8.3504 0.0 0
M  V30 29 O 2.6297 8.3504 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoQhAHF@aehiKM^speGFeOYEMEDeDihheEYmDIUQmAAEUSUUSQ@@@ !B}Hi~q@sU}Hi~fw{DCMTLuW?L_iotbgz[\}U~I@sU_lPLu[OUlxktbgNJ}HjsuWxd_lQ~f{NJlxh

>  <Molecule Name>
BTM01762

>  <Molecule Name 2>
BTM01762

>  <InChI>
InChI=1S/C16H20N2O11/c1-3-6(2)8-4-7(17(24)25)5-9(18(26)27)13(8)28-16-12(21)10(19)11(20)14(29-16)15(22)23/h4-6,10-12,14,16,19-21H,3H2,1-2H3,(H,22,23)

>  <InChiKey>
GGHKFRXZSNYICL-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-])C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O11

>  <Major_Isotope_Mass>
416.106709

>  <ALogP>
0.6467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01762

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

>  <Precursor_InChIKey>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.0746

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.505 -3.0045 0.0 0
M  V30 2 O 7.1555 -1.7035 0.0 0
M  V30 3 O 5.7538 -4.3055 0.0 0
M  V30 4 O 5.204 -2.2534 0.0 0
M  V30 5 O 7.806 -3.7556 0.0 0
M  V30 6 C 5.204 -0.7511 0.0 0
M  V30 7 C 6.505 0.0 0.0 0
M  V30 8 C 3.903 0.0 0.0 0
M  V30 9 N 7.806 -0.7511 0.0 0 CHG=1
M  V30 10 C 6.505 1.5022 0.0 0
M  V30 11 C 3.903 1.5022 0.0 0
M  V30 12 C 2.602 -0.7511 0.0 0 CFG=2
M  V30 13 O 7.806 -2.2534 0.0 0
M  V30 14 O 9.107 0.0 0.0 0 CHG=-1
M  V30 15 C 5.204 2.2534 0.0 0
M  V30 16 C 2.602 -2.2534 0.0 0
M  V30 17 C 1.301 0.0 0.0 0
M  V30 18 N 5.204 3.7556 0.0 0 CHG=1
M  V30 19 C 1.301 -3.0045 0.0 0
M  V30 20 O 6.505 4.5068 0.0 0
M  V30 21 O 3.903 4.5068 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17 CFG=3
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 11 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuPJAAQ`cACVrT@PJ[]FR}ddatTTTVaVbgKTDDqULPuP@ !BWrfUDGx?bOsW_]_|_c}~@M]}uwvH_]_|bOq~Owx?bOsW_Xa}upI~Op

>  <Molecule Name>
BTM01763

>  <Molecule Name 2>
BTM01763

>  <InChI>
InChI=1S/C10H12N2O8S/c1-3-6(2)8-4-7(11(13)14)5-9(12(15)16)10(8)20-21(17,18)19/h4-6H,3H2,1-2H3,(H,17,18,19)

>  <InChiKey>
FZOLIOZURWIRKO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-])S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12N2O8S

>  <Major_Isotope_Mass>
320.031436

>  <ALogP>
2.0561

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01763

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

>  <Precursor_InChIKey>
OWZPCEFYPSAJFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.0746

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 N 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 O 14.2894 -2.9999 0.0 0
M  V30 16 C 16.8874 -3.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 10.3923 3.75 0.0 0
M  V30 21 C 14.2894 -4.4999 0.0 0
M  V30 22 C 18.1865 -2.25 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 12.9903 3.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 17 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHJ@B\moAgQfn{pAFRJKJJIQQJYHhjJVAkSUPSPMQTuL@@@ !BbGwWoWx?b@KW?Ha}u{u~@H`B_c?W?H`Bu?q~@Db}bKu~@M^}_`BH@gx?u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM01764

>  <Molecule Name 2>
BTM01764

>  <InChI>
InChI=1S/C18H24N4O8S/c1-30-13-5-3-2-4-11(13)22-18(29)31-9-12(16(26)20-8-15(24)25)21-14(23)7-6-10(19)17(27)28/h2-5,10,12H,6-9,19H2,1H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)

>  <InChiKey>
JPEDYGOKBOEMNC-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1=C(OC)C=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24N4O8S

>  <Major_Isotope_Mass>
456.131485

>  <ALogP>
-0.8652

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01764

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUVCZZADQDCIEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NC1=C(OC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3

>  <Precursor_InChIKey>
SUVCZZADQDCIEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0476

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 C -3.8971 -3.0 0.0 0
M  V30 27 C -5.1961 -2.25 0.0 0
M  V30 28 C -4.6471 -4.299 0.0 0
M  V30 29 C -3.1471 -4.299 0.0 0
M  V30 30 C -6.4951 -3.0 0.0 0
M  V30 31 C -5.7451 -4.299 0.0 0
M  V30 32 C -7.7942 -3.75 0.0 0
M  V30 33 C -7.2451 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 9 11
M  V30 34 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPI@@@DBNIMKODlbfbTTrVrRRbRrdQdDTzFZjjjjj`@jjj@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKup@ky_JCupO[y_RCwH?KP{lwmHO[y_pLdjd@

>  <Molecule Name>
BTM01765

>  <Molecule Name 2>
BTM01765

>  <InChI>
InChI=1S/C24H38O9/c1-23(2,3)14-24(4,5)15-6-8-16(9-7-15)31-12-10-30-11-13-32-22-19(27)17(25)18(26)20(33-22)21(28)29/h6-9,17-20,22,25-27H,10-14H2,1-5H3,(H,28,29)

>  <InChiKey>
LHDASSBJAROYJG-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H38O9

>  <Major_Isotope_Mass>
470.251583

>  <ALogP>
2.2694

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01765

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBCZOTMMGHGTPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3

>  <Precursor_InChIKey>
LBCZOTMMGHGTPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.2194

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0
M  V30 2 O 9.6423 -2.049 0.0 0
M  V30 3 O 11.1423 0.549 0.0 0
M  V30 4 O 9.0932 0.0 0.0 0
M  V30 5 O 11.6913 -1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.25 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 C -3.8971 -3.0 0.0 0
M  V30 19 C -5.1961 -2.25 0.0 0
M  V30 20 C -4.6471 -4.299 0.0 0
M  V30 21 C -3.1471 -4.299 0.0 0
M  V30 22 C -6.4952 -3.0 0.0 0
M  V30 23 C -5.7452 -4.299 0.0 0
M  V30 24 C -7.7942 -3.75 0.0 0
M  V30 25 C -7.2452 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@r@HHpSb`AFRRGIIIQIYRHr^BmUUP@UUT@@@ !B]Gosny]|RHIWwY]|U}vW_E_]ewqWwPE?UpJWWS\CUpIWOU^BmKms^u\}oe~UdA|i

>  <Molecule Name>
BTM01766

>  <Molecule Name 2>
BTM01766

>  <InChI>
InChI=1S/C18H30O6S/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)23-12-10-22-11-13-24-25(19,20)21/h6-9H,10-14H2,1-5H3,(H,19,20,21)

>  <InChiKey>
GRNZYVHEGOFMKZ-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O6S

>  <Major_Isotope_Mass>
374.17631

>  <ALogP>
3.8653

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01766

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBCZOTMMGHGTPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO

>  <Precursor_InChI>
InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3

>  <Precursor_InChIKey>
LBCZOTMMGHGTPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.2194

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 C 8.6602 1.4999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 4.3301 -2.0 0.0 0
M  V30 18 O 9.5262 0.9999 0.0 0
M  V30 19 C 8.6602 2.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 10.3923 1.4999 0.0 0
M  V30 22 O 7.7942 2.9999 0.0 0
M  V30 23 C 9.5262 2.9999 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 11.2583 0.9999 0.0 0
M  V30 26 C 10.3923 2.4999 0.0 0
M  V30 27 O 9.5262 3.9999 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 O 12.1243 1.4999 0.0 0
M  V30 30 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAH@@HEFj}gndrrrrzwlm|j\v[TEATUUUUMD@@ !B_c~H_]^}bOsW?Gx?bGu~@M^}u{vH@gx?u?q~Oxa}bGvwoWz@b@KW@hc|m?rH_]^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM01767

>  <Molecule Name 2>
BTM01767

>  <InChI>
InChI=1S/C21H30O9/c1-3-5-8-12(4-2)11-28-20(27)13-9-6-7-10-14(13)29-21-17(24)15(22)16(23)18(30-21)19(25)26/h6-7,9-10,12,15-18,21-24H,3-5,8,11H2,1-2H3,(H,25,26)

>  <InChiKey>
MJGJPXIBVATFBO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OCC(CCCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O9

>  <Major_Isotope_Mass>
426.188983

>  <ALogP>
-1.2775

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01767

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FMRHJJZUHUTGKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OCC(CCCC)CC

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3

>  <Precursor_InChIKey>
FMRHJJZUHUTGKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.8163 -0.7236 0.0 0
M  V30 5 Br 6.9788 1.4226 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 C 5.8757 0.156 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 5.9539 1.0909 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Br 6.9535 1.439 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 Br 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Br 4.3301 1.0 0.0 0
M  V30 16 C 5.1961 2.5 0.0 0
M  V30 17 S 6.8307 1.6854 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 C 6.2189 0.849 0.0 0
M  V30 20 C 6.1945 0.0476 0.0 0
M  V30 21 N 6.9151 -0.3747 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 4.3301 0.0 0.0 0
M  V30 25 N 5.1961 -1.4999 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 4.3301 -2.9999 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 3.4641 -3.4999 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZf`@@ !B@GxBb@KW_X`@_kwW?M\BupA~_]\@_orH?M_|upJH@Gz}upKW@GxBupJH@Gz}b@A~?Hc|u?rH@Gx@_`KW@m\BbKwW@GxBb@KW

>  <Molecule Name>
BTM01768

>  <Molecule Name 2>
BTM01768

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WWOOEOAQTWNBAB-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(Br)C(Br)CCC(C(Br)CCC1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01768

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1CCC(Br)C(Br)CCC(C(Br)CCC1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.2499 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 C -1.299 -2.9999 0.0 0
M  V30 25 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HIrVk^RdwKMkzjrhe]FuUUUUU@A@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwOWx@Mwpw_Gx@

>  <Molecule Name>
BTM01769

>  <Molecule Name 2>
BTM01769

>  <InChI>
InChI=1S/C16H22O9/c17-11-12(18)14(15(20)21)25-16(13(11)19)24-9-7-22-6-8-23-10-4-2-1-3-5-10/h1-5,11-14,16-19H,6-9H2,(H,20,21)

>  <InChiKey>
QRKDJFBJPLJGQW-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=C(C1)OCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O9

>  <Major_Isotope_Mass>
358.126382

>  <ALogP>
-0.5014

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01769

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=C(C1)OCCOCCO

>  <Precursor_InChI>
InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2

>  <Precursor_InChIKey>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpSb`AFRRGIIIQI^BmUUP@@@@ !B|wbt^M^}bGwW?M^}u?sWo]_|u{wW?M^}_`CW@m_|_`@

>  <Molecule Name>
BTM01770

>  <Molecule Name 2>
BTM01770

>  <InChI>
InChI=1S/C10H14O6S/c11-17(12,13)16-9-7-14-6-8-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,11,12,13)

>  <InChiKey>
VHRRGLLPCMTNMR-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=C(C1)OCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O6S

>  <Major_Isotope_Mass>
262.051109

>  <ALogP>
1.0945

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01770

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=C(C1)OCCOCCO

>  <Precursor_InChI>
InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2

>  <Precursor_InChIKey>
ZUAURMBNZUCEAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 4.6471 1.299 0.0 0
M  V30 17 C 3.1471 1.299 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 2.598 -2.25 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkYEMDhidmIhQJZjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_Gx?Mst

>  <Molecule Name>
BTM01771

>  <Molecule Name 2>
BTM01771

>  <InChI>
InChI=1S/C13H24O7/c1-5-6(2)13(3,4)20-12-9(16)7(14)8(15)10(19-12)11(17)18/h6-10,12,14-16H,5H2,1-4H3,(H,17,18)

>  <InChiKey>
KFVAUNJZPMBPDS-UHFFFAOYSA-N

>  <SMILES>
CCC(C)C(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-1.6142

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01771

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YRSIFCHKXFKNME-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3

>  <Precursor_InChIKey>
YRSIFCHKXFKNME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ~jjjISUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01772

>  <Molecule Name 2>
BTM01772

>  <InChI>
InChI=1S/C18H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

>  <InChiKey>
HBVSTUNXDQLMAH-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-4.9221

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01772

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddarRRRRRuUUUT@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01773

>  <Molecule Name 2>
BTM01773

>  <InChI>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

>  <InChiKey>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-3.3262

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01773

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
LQZZUXJYWNFBMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZJpeMUUUUUU@@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwwW?Gx@u{wW?M_|_`CWoP

>  <Molecule Name>
BTM01774

>  <Molecule Name 2>
BTM01774

>  <InChI>
InChI=1S/C14H26O7/c1-4-8(5-7(2)3)6-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h7-12,14-17H,4-6H2,1-3H3,(H,18,19)

>  <InChiKey>
LAWLLURYZOTFID-UHFFFAOYSA-N

>  <SMILES>
CC(C)CC(COC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.0009

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01774

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCHSJPKDWOFACC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CC(CO)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
QCHSJPKDWOFACC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyQIQZjjjFh@ !BmGos^}_|bOsWo]_|u{u~@M_|u?sWoWx@

>  <Molecule Name>
BTM01775

>  <Molecule Name 2>
BTM01775

>  <InChI>
InChI=1S/C8H18O4S/c1-4-8(5-7(2)3)6-12-13(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)

>  <InChiKey>
GHAMRXFXOQYPCJ-UHFFFAOYSA-N

>  <SMILES>
CC(C)CC(COS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.405

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01775

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCHSJPKDWOFACC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CC(CO)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-4-8(6-9)5-7(2)3/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
QCHSJPKDWOFACC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5855 0.8848 0.0 0
M  V30 2 C 4.3776 -0.0932 0.0 0
M  V30 3 N 3.4641 -0.5 0.0 0
M  V30 4 C 5.0467 -0.8364 0.0 0
M  V30 5 C 3.5686 -1.4945 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.5467 -1.7024 0.0 0
M  V30 8 C 6.0467 -0.8364 0.0 0
M  V30 9 O 2.8254 -2.1636 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 5.0467 -2.5684 0.0 0
M  V30 13 C 6.5467 -1.7024 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 6.0467 -2.5684 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 5 7
M  V30 29 1 13 16
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco`h@D@EYtRcfo^QQQQJIZXzIQSJHcC^kuj`ZAbjjijH@@ !Bzf~SIz@esB\?_gx?BGre[{tHoS\HoPb}_@`?_`a|oPa?_orHoX`@oowpOwxBbOpHOS^}bKvH

>  <Molecule Name>
BTM01776

>  <Molecule Name 2>
BTM01776

>  <InChI>
InChI=1S/C17H17NO10/c1-6(18-13(22)7-4-2-3-5-8(7)14(18)23)16(26)28-17-11(21)9(19)10(20)12(27-17)15(24)25/h2-6,9-12,17,19-21H,1H3,(H,24,25)

>  <InChiKey>
ILUUUFZDWSCEBQ-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C(N(C2=O)C(C)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H17NO10

>  <Major_Isotope_Mass>
395.085246

>  <ALogP>
-1.3691

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01776

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OZWUITKBAWTEAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(N(C2=O)C(C)C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)

>  <Precursor_InChIKey>
OZWUITKBAWTEAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.0531

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.3176 0.8848 0.0 0
M  V30 2 C 6.1096 -0.0932 0.0 0
M  V30 3 N 5.1961 -0.5 0.0 0
M  V30 4 C 6.7788 -0.8364 0.0 0
M  V30 5 C 5.3006 -1.4945 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 6.2788 -1.7024 0.0 0
M  V30 8 C 7.7788 -0.8364 0.0 0
M  V30 9 O 4.5575 -2.1636 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 6.7788 -2.5684 0.0 0
M  V30 13 C 8.2788 -1.7024 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 C 7.7788 -2.5684 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=3
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 5 7
M  V30 21 1 13 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQP@DN@Jr\yEEEDheiceBLMyj`ZAbfbEJ@@ !Bza}SirBeSJ]?_gy?|GreG{wpo[_po_B}_OA?_oA|o_A?_kvwo_@

>  <Molecule Name>
BTM01777

>  <Molecule Name 2>
BTM01777

>  <InChI>
InChI=1S/C13H12N2O5/c1-7(11(18)14-6-10(16)17)15-12(19)8-4-2-3-5-9(8)13(15)20/h2-5,7H,6H2,1H3,(H,14,18)(H,16,17)

>  <InChiKey>
GVEZFSFPIZJATH-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C(N(C2=O)C(C)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12N2O5

>  <Major_Isotope_Mass>
276.074621

>  <ALogP>
-0.4035

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01777

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OZWUITKBAWTEAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(N(C2=O)C(C)C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)

>  <Precursor_InChIKey>
OZWUITKBAWTEAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.0531

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}[{BTgKUUUUUUMP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c~Uk?NxMKc_r]?I|{c_rYVo|{`

>  <Molecule Name>
BTM01778

>  <Molecule Name 2>
BTM01778

>  <InChI>
InChI=1S/C16H26O7/c1-8(2)9-4-6-16(3,7-5-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h9-13,15,17-19H,1,4-7H2,2-3H3,(H,20,21)

>  <InChiKey>
WKYVALRDZOWGRQ-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)(C)OC2OC(C(O)=O)C(C(C2O)O)O)C(=C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.0802

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01778

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUJPNZNXGCHGID-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)(C)O)C(=C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3

>  <Precursor_InChIKey>
RUJPNZNXGCHGID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HIrVkNrJZIQSIZEIIHRfjjjijjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01779

>  <Molecule Name 2>
BTM01779

>  <InChI>
InChI=1S/C15H26O8/c1-2-3-4-5-6-7-8-9(16)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h10-13,15,17-19H,2-8H2,1H3,(H,20,21)

>  <InChiKey>
ZNKBOJFXCGKCJY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
-3.6839

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01779

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

>  <Precursor_InChIKey>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 1.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 N 7.7942 0.0 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 O 6.9282 -1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^L@BAFR[VuUVjZjj@@ !B_g?p?[_}mwrw_Wy?mwrw_[]|mwvw_K]}mwrw?P

>  <Molecule Name>
BTM01780

>  <Molecule Name 2>
BTM01780

>  <InChI>
InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)

>  <InChiKey>
JXDFEUKNHBHUCP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO3

>  <Major_Isotope_Mass>
215.152144

>  <ALogP>
-2.7183

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01780

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)

>  <Precursor_InChIKey>
FBUKVWPVBMHYJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 13.8564 -0.5 0.0 0
M  V30 7 C 12.9903 1.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 1.5 0.0 0
M  V30 11 N 13.8564 1.5 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 O 7.7942 0.0 0.0 0
M  V30 14 O 14.7224 1.0 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 C 13.8564 2.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 14.7224 3.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 6.9282 -1.4999 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 O 15.5884 2.5 0.0 0
M  V30 24 O 14.7224 4.0 0.0 0
M  V30 25 O 5.1961 -0.5 0.0 0
M  V30 26 N 17.3205 -1.4999 0.0 0
M  V30 27 C 18.1865 0.0 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 O 19.0525 -0.5 0.0 0
M  V30 30 O 18.1865 0.9999 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 O 2.598 0.0 0.0 0
M  V30 33 C 3.4641 -1.5 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 2 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\MH@JEIiMCKFnackodP@cIDeDeEEMleDhmChcEijjjYfjjfjfjfP@@ !BbGwW_X`BupJH_Wx@uwvH?Hc|u?q~O}_|_`BH_]]}uwvH?M_|u?q~Oxa}_`CW_]]}_c~H@m\B_`BH_]]}upI~O}]}_c?W?M]}

>  <Molecule Name>
BTM01781

>  <Molecule Name 2>
BTM01781

>  <InChI>
InChI=1S/C22H35N3O11S/c1-4-19(29)35-13(2)10-34-11-14(3)36-20(30)7-8-37-12-16(21(31)24-9-18(27)28)25-17(26)6-5-15(23)22(32)33/h4,13-16H,1,5-12,23H2,2-3H3,(H,24,31)(H,25,26)(H,27,28)(H,32,33)

>  <InChiKey>
NWOUAEXTDIWOQL-UHFFFAOYSA-N

>  <SMILES>
C(CC(=O)OC(COCC(OC(C=C)=O)C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H35N3O11S

>  <Major_Isotope_Mass>
549.19923

>  <ALogP>
-2.3302

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01781

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNJVAUBBYGWVBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(=O)OC(COCC(OC(C=C)=O)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O5/c1-5-11(13)16-9(3)7-15-8-10(4)17-12(14)6-2/h5-6,9-10H,1-2,7-8H2,3-4H3

>  <Precursor_InChIKey>
RNJVAUBBYGWVBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.1154

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.7846 -0.75 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 C 19.4855 0.0 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 C 18.1865 -0.75 0.0 0
M  V30 6 N 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -2.25 0.0 0
M  V30 8 C 16.8874 0.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 O 24.6817 -3.0 0.0 0
M  V30 11 N 22.0836 -3.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 O 25.9807 -2.2499 0.0 0
M  V30 14 C 27.2798 0.0 0.0 0
M  V30 15 C 22.0836 -4.5 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 28.5788 -0.75 0.0 0
M  V30 18 C 20.7846 -5.25 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 29.8778 0.0 0.0 0
M  V30 21 O 19.4855 -4.4999 0.0 0
M  V30 22 O 20.7846 -6.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 N 29.8778 1.4999 0.0 0
M  V30 25 C 31.1769 -0.75 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 O 32.4759 0.0 0.0 0
M  V30 28 O 31.1769 -2.2499 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\FH@JENiCBjem`@cIDeDeDieddheChbddeUUSSUUMUMUUP@@ !BuwvH_]_|bOsW_Wx@bGwW?M\Bb@JH?Gx@uwvH_Xa}upJH@h`Buwu~@Ha}bGu~O}\Bb@I~@M]}bGvH?Ha}bOrH_Xc|bGvH@`

>  <Molecule Name>
BTM01782

>  <Molecule Name 2>
BTM01782

>  <InChI>
InChI=1S/C26H49N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36-20-22(25(33)28-19-24(31)32)29-23(30)17-16-21(27)26(34)35/h21-22H,2-20,27H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
WTOPEJSCDIBGAB-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H49N3O6S

>  <Major_Isotope_Mass>
531.334207

>  <ALogP>
-6.6352

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01782

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CLWAXFZCVYJLLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC)Cl

>  <Precursor_InChI>
InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3

>  <Precursor_InChIKey>
CLWAXFZCVYJLLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.227

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkMR[efu{WUaJbejjjj@Bih@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@M?sW?S_|?`CW?P

>  <Molecule Name>
BTM01783

>  <Molecule Name 2>
BTM01783

>  <InChI>
InChI=1S/C16H20O8/c1-8(17)2-3-9-4-6-10(7-5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h4-7,11-14,16,18-20H,2-3H2,1H3,(H,21,22)

>  <InChiKey>
YEPXBPBYFZLCGU-UHFFFAOYSA-N

>  <SMILES>
CC(CCC1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O8

>  <Major_Isotope_Mass>
340.115818

>  <ALogP>
-0.5521

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01783

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NJGBTKGETPDVIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCC1=CC=C(C=C1)O)=O

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

>  <Precursor_InChIKey>
NJGBTKGETPDVIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpQp@cIIChdldiIRu@ATp@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?|KwpoKy?

>  <Molecule Name>
BTM01784

>  <Molecule Name 2>
BTM01784

>  <InChI>
InChI=1S/C10H12O5S/c1-8(11)2-3-9-4-6-10(7-5-9)15-16(12,13)14/h4-7H,2-3H2,1H3,(H,12,13,14)

>  <InChiKey>
DKYUJXBWVQHZJQ-UHFFFAOYSA-N

>  <SMILES>
CC(CCC1=CC=C(C=C1)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O5S

>  <Major_Isotope_Mass>
244.040544

>  <ALogP>
0.8573

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01784

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NJGBTKGETPDVIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCC1=CC=C(C=C1)O)=O

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3

>  <Precursor_InChIKey>
NJGBTKGETPDVIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0 CFG=1
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 15
M  V30 16 1 16 17
M  V30 17 1 16 18 CFG=1
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUUUMTOP@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM01785

>  <Molecule Name 2>
BTM01785

>  <InChI>
InChI=1S/C16H28O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,10-14,16-19H,4,6-8H2,1-3H3,(H,20,21)/t10-,11?,12?,13?,14?,16?/m1/s1

>  <InChiKey>
QMCKUWSKPRSFKO-YVWFZZAJSA-N

>  <SMILES>
CC(C)=CCC[C@@H](C)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.1806

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01785

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMVPMAAFGQKVCJ-SNVBAGLBSA-N

>  <Precursor_SMILE>
CC(C)=CCC[C@@H](C)CCO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1

>  <Precursor_InChIKey>
QMVPMAAFGQKVCJ-SNVBAGLBSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=1
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZjjfhz@@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM01786

>  <Molecule Name 2>
BTM01786

>  <InChI>
InChI=1S/C10H20O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,11,12,13)/t10-/m1/s1

>  <InChiKey>
GZJUFFJXFFWFQS-SNVBAGLBSA-N

>  <SMILES>
CC(C)=CCC[C@@H](C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
1.4153

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01786

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMVPMAAFGQKVCJ-SNVBAGLBSA-N

>  <Precursor_SMILE>
CC(C)=CCC[C@@H](C)CCO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1

>  <Precursor_InChIKey>
QMVPMAAFGQKVCJ-SNVBAGLBSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 O 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 O 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 O 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 O 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg@X@@HIrVk^ST^tfyYm_UUUUDijjjjjjjjj@@ !BU?qWoWy@ROrW@kx@U{w~`DbBexIW`lb}_dAH`lb}RHKHoTbBrKuH`lb}RHKHoTbBrKuH`lb}

>  <Molecule Name>
BTM01787

>  <Molecule Name 2>
BTM01787

>  <InChI>
InChI=1S/C16H30O12/c17-1-2-23-3-4-24-5-6-25-7-8-26-9-10-27-16-13(20)11(18)12(19)14(28-16)15(21)22/h11-14,16-20H,1-10H2,(H,21,22)

>  <InChiKey>
DKYOJWIKVVJWFI-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O12

>  <Major_Isotope_Mass>
414.173726

>  <ALogP>
-3.0657

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01787

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLFNLZLINWHATN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCO)O

>  <Precursor_InChI>
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

>  <Precursor_InChIKey>
JLFNLZLINWHATN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.1416

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 C 5.1961 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 O 5.1961 2.5 0.0 0
M  V30 22 O 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 9 11
M  V30 30 1 19 20
M  V30 31 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@HIrVkEkdTtRbfRttRRJTRPeIsl{UUUTA@u@A@@@ !B_`CW@h`BbKu~`OC|u?rH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGwWoXa}_c~HoWx?b@JH_Xa}bOp

>  <Molecule Name>
BTM01788

>  <Molecule Name 2>
BTM01788

>  <InChI>
InChI=1S/C20H20O9/c21-9-12-6-7-13(27-10-11-4-2-1-3-5-11)8-14(12)28-20-17(24)15(22)16(23)18(29-20)19(25)26/h1-9,15-18,20,22-24H,10H2,(H,25,26)

>  <InChiKey>
GWRMDPCFHAOYKI-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=CC=C1)C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C=C2)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9

>  <Major_Isotope_Mass>
404.110732

>  <ALogP>
1.3417

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01788

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMLKEDBYDOCGEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC1=CC=CC=C1)C2=CC(O)=C(C=C2)C=O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c15-9-12-6-7-13(8-14(12)16)17-10-11-4-2-1-3-5-11/h1-9,16H,10H2

>  <Precursor_InChIKey>
AMLKEDBYDOCGEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 O 5.1961 2.5 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 11 12
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@r@HHpPu`AFRRGQQIHiQIJudju@PMP@@@@ !BmGos^xc|u?rH_Wx?b@JHo]^}bKvH?M_|b@JHoXc|bGu~@Hc|bOq~@@

>  <Molecule Name>
BTM01789

>  <Molecule Name 2>
BTM01789

>  <InChI>
InChI=1S/C14H12O6S/c15-9-12-6-7-13(8-14(12)20-21(16,17)18)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17,18)

>  <InChiKey>
GLTYKLPYBGQHJC-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=CC=C1)C2=CC(OS(O)(=O)=O)=C(C=C2)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O6S

>  <Major_Isotope_Mass>
308.035459

>  <ALogP>
2.7511

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01789

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMLKEDBYDOCGEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC1=CC=CC=C1)C2=CC(O)=C(C=C2)C=O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c15-9-12-6-7-13(8-14(12)16)17-10-11-4-2-1-3-5-11/h1-9,16H,10H2

>  <Precursor_InChIKey>
AMLKEDBYDOCGEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwpJ@NVWIQo]F^x@cIEDmEDieLldeDhyUUSSSUUMTp@@ !BbGwW_X`B_c?W@ha}uwu~@Gx?b@KW@h`BupJH_Wx@uwu~@H`BupKW@ha}uwwW_Wx@b@I~O}\B_`CW_P

>  <Molecule Name>
BTM01790

>  <Molecule Name 2>
BTM01790

>  <InChI>
InChI=1S/C18H31N3O8S/c1-3-4-7-29-16(25)8-11(2)30-10-13(17(26)20-9-15(23)24)21-14(22)6-5-12(19)18(27)28/h11-13H,3-10,19H2,1-2H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
CJGGHHDZEQUHAD-UHFFFAOYSA-N

>  <SMILES>
CC(CC(=O)OCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H31N3O8S

>  <Major_Isotope_Mass>
449.183186

>  <ALogP>
-3.2346

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01790

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GWCTUKHUBWMAMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=CC(=O)OCCCC

>  <Precursor_InChI>
InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3

>  <Precursor_InChIKey>
GWCTUKHUBWMAMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 2.9999 0.0 0
M  V30 2 C 1.732 2.4999 0.0 0
M  V30 3 C 1.732 1.5 0.0 0
M  V30 4 C 0.866 3.0 0.0 0
M  V30 5 C 0.866 0.9999 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 0.0 2.5 0.0 0
M  V30 8 C 0.0 1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 Cl -0.866 2.9999 0.0 0
M  V30 11 N 3.4641 -0.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 N 4.3776 -0.0932 0.0 0
M  V30 14 C 3.5686 -1.4945 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 5.0467 -0.8364 0.0 0
M  V30 18 N 4.5467 -1.7024 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 2.732 -1.4999 0.0 0
M  V30 21 C 1.732 -2.5 0.0 0
M  V30 22 C 0.732 -1.5 0.0 0
M  V30 23 O 0.0 -1.4999 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O -0.866 1.0 0.0 0
M  V30 27 C -1.732 -0.5 0.0 0
M  V30 28 C -0.866 -3.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -2.598 0.0 0.0 0
M  V30 31 O 0.0 -3.5 0.0 0
M  V30 32 O -1.732 -3.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 17 18
M  V30 35 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\\ND@ECHgFikgo`PHbRHrJJIIZZJIIRFUQSJIc`JIXz@`ZjiZjjjfb`HNH !BHJWFw?`THJV{JrBe~ASFw?`Tnrl`iPz?wr[xEL[_Kxu}mrBeHJU?p_F?qk?xeBBeFXA@YR[_~IQxEGlkHJT`YP

>  <Molecule Name>
BTM01791

>  <Molecule Name 2>
BTM01791

>  <InChI>
InChI=1S/C21H25Cl2N3O7/c1-21(2,3)18(33-20-16(29)14(27)15(28)17(32-20)19(30)31)13(26-9-24-8-25-26)6-10-4-5-11(22)7-12(10)23/h4-9,14-18,20,27-29H,1-3H3,(H,30,31)/b13-6+

>  <InChiKey>
OEACKJRKEORSHZ-AWNIVKPZSA-N

>  <SMILES>
N1(N=CN=C1)/C(/C(OC2OC(C(O)=O)C(C(C2O)O)O)C(C)(C)C)=C/C3=C(C=C(C=C3)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H25Cl2N3O7

>  <Major_Isotope_Mass>
501.106956

>  <ALogP>
2.1184

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01791

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBOUIAKEJMZPQG-AWNIVKPZSA-N

>  <Precursor_SMILE>
N1(N=CN=C1)/C(/C(O)C(C)(C)C)=C/C2=C(C=C(C=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+

>  <Precursor_InChIKey>
FBOUIAKEJMZPQG-AWNIVKPZSA-N

>  <Precursor_Major_Isotope_Mass>
325.0748

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.8097 -2.2544 0.0 0
M  V30 2 C 6.5081 -3.0059 0.0 0
M  V30 3 C 5.2065 -2.2544 0.0 0
M  V30 4 C 6.5081 -4.5089 0.0 0
M  V30 5 C 3.9048 -3.0059 0.0 0
M  V30 6 C 5.2065 -0.7514 0.0 0
M  V30 7 C 5.2065 -5.2604 0.0 0
M  V30 8 C 3.9048 -4.5089 0.0 0
M  V30 9 C 3.9048 0.0 0.0 0
M  V30 10 Cl 5.2065 -6.7634 0.0 0
M  V30 11 N 3.9048 1.5029 0.0 0
M  V30 12 C 2.6032 -0.7514 0.0 0 CFG=1
M  V30 13 N 5.1208 2.3864 0.0 0
M  V30 14 C 2.6889 2.3864 0.0 0
M  V30 15 O 1.3016 0.0 0.0 0
M  V30 16 C 2.6032 -2.2544 0.0 0
M  V30 17 C 4.6563 3.8158 0.0 0
M  V30 18 N 3.1534 3.8158 0.0 0
M  V30 19 S 1.3016 1.5029 0.0 0
M  V30 20 C 4.0559 -2.1673 0.0 0
M  V30 21 C 2.6032 -3.7574 0.0 0
M  V30 22 C 1.1002 -2.2544 0.0 0
M  V30 23 O -0.2013 1.5029 0.0 0
M  V30 24 O 2.7738 1.4606 0.0 0
M  V30 25 O 1.3016 3.0059 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 19 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 7 8
M  V30 26 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikpS@EFbyoQ`bIQBPcHhhdeihhdeHYF\CF@`ZjiZiXhZHar@ !BHJWFw?`THJV{JrBe~ASFw?`Tnrl`iPz?wr[xEL[_Kxw}mrBeHJU?p_F?g_^Xl?`T

>  <Molecule Name>
BTM01792

>  <Molecule Name 2>
BTM01792

>  <InChI>
InChI=1S/C15H17Cl2N3O4S/c1-15(2,3)14(24-25(21,22)23)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14H,1-3H3,(H,21,22,23)/b13-6+

>  <InChiKey>
YECSNOOTVIFHLV-AWNIVKPZSA-N

>  <SMILES>
N1(N=CN=C1)/C(/C(OS(O)(=O)=O)C(C)(C)C)=C/C2=C(C=C(C=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17Cl2N3O4S

>  <Major_Isotope_Mass>
405.031682

>  <ALogP>
3.7143

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01792

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBOUIAKEJMZPQG-AWNIVKPZSA-N

>  <Precursor_SMILE>
N1(N=CN=C1)/C(/C(O)C(C)(C)C)=C/C2=C(C=C(C=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+

>  <Precursor_InChIKey>
FBOUIAKEJMZPQG-AWNIVKPZSA-N

>  <Precursor_Major_Isotope_Mass>
325.0748

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@h@@HIrVk^SUInV[WuUTRfjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01793

>  <Molecule Name 2>
BTM01793

>  <InChI>
InChI=1S/C13H24O10/c1-19-2-3-20-4-5-21-6-7-22-13-10(16)8(14)9(15)11(23-13)12(17)18/h8-11,13-16H,2-7H2,1H3,(H,17,18)

>  <InChiKey>
SPYBMYIGEUWGLN-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O10

>  <Major_Isotope_Mass>
340.136947

>  <ALogP>
-2.3954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01793

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLGLQAWTXXGVEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOC)O

>  <Precursor_InChI>
InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3

>  <Precursor_InChIKey>
JLGLQAWTXXGVEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1048

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\N`HSBy[@HrRPyIIIIZjjj`@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM01794

>  <Molecule Name 2>
BTM01794

>  <InChI>
InChI=1S/C7H16O7S/c1-11-2-3-12-4-5-13-6-7-14-15(8,9)10/h2-7H2,1H3,(H,8,9,10)

>  <InChiKey>
ISYGKRGHFZCIJP-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O7S

>  <Major_Isotope_Mass>
244.061674

>  <ALogP>
-0.7995

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01794

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLGLQAWTXXGVEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOC)O

>  <Precursor_InChI>
InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3

>  <Precursor_InChIKey>
JLGLQAWTXXGVEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1048

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 -7.5 0.0 0
M  V30 2 C 2.598 -6.75 0.0 0
M  V30 3 O 3.8971 -7.5 0.0 0
M  V30 4 C 2.598 -5.25 0.0 0
M  V30 5 O 3.8971 -4.5 0.0 0
M  V30 6 C 1.299 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -5.25 0.0 0
M  V30 9 C 1.299 -3.0 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 2.598 -0.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.4999 0.0 0
M  V30 18 C 7.7942 -0.7499 0.0 0
M  V30 19 C 2.598 2.2499 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 C 2.598 3.7499 0.0 0
M  V30 22 C 1.299 1.4999 0.0 0
M  V30 23 C 9.0932 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}jlbTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}_`CW_Gx?uwp

>  <Molecule Name>
BTM01795

>  <Molecule Name 2>
BTM01795

>  <InChI>
InChI=1S/C16H30O7/c1-4-5-6-10(8-7-9(2)3)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)

>  <InChiKey>
AQCKDNSCKCJFKU-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-2.4276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01795

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLQVUGAVOCBRNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCC(O)CCCC

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-4-5-6-10(11)8-7-9(2)3/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
RLQVUGAVOCBRNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPzIIJIZjjjhj`@ !BeR}_Eha}_`A~Oxa}uwvH@m\BbGwW_Xc|_c?W?@

>  <Molecule Name>
BTM01796

>  <Molecule Name 2>
BTM01796

>  <InChI>
InChI=1S/C10H22O4S/c1-4-5-6-10(8-7-9(2)3)14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)

>  <InChiKey>
LEJVPORQMWWGID-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCC(OS(O)(=O)=O)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
-0.8317

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01796

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLQVUGAVOCBRNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCC(O)CCCC

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-4-5-6-10(11)8-7-9(2)3/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
RLQVUGAVOCBRNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVk^R[efu}UTRfjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM01797

>  <Molecule Name 2>
BTM01797

>  <InChI>
InChI=1S/C14H26O8/c1-2-3-4-5-6-20-7-8-21-14-11(17)9(15)10(16)12(22-14)13(18)19/h9-12,14-17H,2-8H2,1H3,(H,18,19)

>  <InChiKey>
JZMSUZXCBDFOJY-UHFFFAOYSA-N

>  <SMILES>
C(COCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-3.325

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01797

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPGSWASWQBLSKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
UPGSWASWQBLSKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBx@cIICddddmUUU@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM01798

>  <Molecule Name 2>
BTM01798

>  <InChI>
InChI=1S/C8H18O5S/c1-2-3-4-5-6-12-7-8-13-14(9,10)11/h2-8H2,1H3,(H,9,10,11)

>  <InChiKey>
CPARIMRHGMEORC-UHFFFAOYSA-N

>  <SMILES>
C(COCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
-1.7291

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01798

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPGSWASWQBLSKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
UPGSWASWQBLSKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 2.598 2.25 0.0 0
M  V30 16 C 4.647 2.799 0.0 0
M  V30 17 C 5.397 1.4999 0.0 0
M  V30 18 C 2.598 3.75 0.0 0
M  V30 19 C 1.299 4.5 0.0 0
M  V30 20 C 3.8971 4.5 0.0 0
M  V30 21 C 1.299 6.0 0.0 0
M  V30 22 C 3.8971 6.0 0.0 0
M  V30 23 C 2.598 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIcDdIUVmUUUUT@D@@@ !B_`CW@hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_UToWqY~O}^}bGu~Owx?bGt

>  <Molecule Name>
BTM01799

>  <Molecule Name 2>
BTM01799

>  <InChI>
InChI=1S/C16H22O7/c1-16(2,8-9-6-4-3-5-7-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h3-7,10-13,15,17-19H,8H2,1-2H3,(H,20,21)

>  <InChiKey>
NBHHZMGGNKLRFJ-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
0.4845

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01799

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RIWRBSMFKVOJMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(O)C)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3

>  <Precursor_InChIKey>
RIWRBSMFKVOJMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.5 0.0 0
M  V30 7 C 12.1243 -1.5 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 S 7.7942 0.0 0.0 0
M  V30 11 O 8.6602 -1.4999 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 N 6.9282 1.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoIq@BVbmPTcf^xHbPQdTTRVfrbTTvRTTlXJBBIjifjfi`@@ !B_c~Ho]^}bOq~Owx?bKwWoXc|_c~HoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM01800

>  <Molecule Name 2>
BTM01800

>  <InChI>
InChI=1S/C17H21ClN4O7S/c18-9-3-1-2-4-11(9)22-17(29)30-8-12(15(26)20-7-14(24)25)21-13(23)6-5-10(19)16(27)28/h1-4,10,12H,5-8,19H2,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)

>  <InChiKey>
KGFJLDRBXZPNBL-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1=C(C=CC=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21ClN4O7S

>  <Major_Isotope_Mass>
460.081948

>  <ALogP>
-0.3118

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01800

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOHQUGRVHSJYMR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NC1=C(C=CC=C1)Cl

>  <Precursor_InChI>
InChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

>  <Precursor_InChIKey>
NOHQUGRVHSJYMR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.9981

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 O 9.0932 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkAzdwKMkwJ{bTdkUUUTDDTp@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoX`B_c~H_P

>  <Molecule Name>
BTM01801

>  <Molecule Name 2>
BTM01801

>  <InChI>
InChI=1S/C15H18O9/c1-2-22-9-5-7(6-16)3-4-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3-6,10-13,15,17-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
LAHWSWRFPFIOQI-UHFFFAOYSA-N

>  <SMILES>
O=CC1=CC(OCC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
0.0086

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01801

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBOQJANXLMLOSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CC1=CC(OCC)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

>  <Precursor_InChIKey>
CBOQJANXLMLOSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.5 0.0 0
M  V30 2 O 2.732 2.5 0.0 0
M  V30 3 O 0.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpPW`AFRRGQQIYYQejBBJP@@ !BPA[JKwx@u{vH@gx@bGwW@h`Bb@KWoXa}upJH@hb}

>  <Molecule Name>
BTM01802

>  <Molecule Name 2>
BTM01802

>  <InChI>
InChI=1S/C9H10O6S/c1-2-14-9-5-7(6-10)3-4-8(9)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)

>  <InChiKey>
INWCBLZUFOTAND-UHFFFAOYSA-N

>  <SMILES>
O=CC1=CC(OCC)=C(OS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
1.418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01802

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBOQJANXLMLOSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CC1=CC(OCC)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

>  <Precursor_InChIKey>
CBOQJANXLMLOSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 O 9.5262 1.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{pr@NVz[uVsV@HrQIQQIJKSEIQRqSjhJBXZjZf@@@ !BupJH@m^}bKwW?Gx?b@I~O}^}u{vHoXb}u{u~Owx?b@I~Oxb}u{vH@m\B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM01803

>  <Molecule Name 2>
BTM01803

>  <InChI>
InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
XYJWEQWNNKNSFU-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N3O6S

>  <Major_Isotope_Mass>
397.130756

>  <ALogP>
-0.9803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01803

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCXMKQUNVWSEMD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

>  <Precursor_InChIKey>
KCXMKQUNVWSEMD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0236

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 9.5262 -1.9999 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoIr@B\loAhcf^x@cIEEeEDhheLjlhiXDmMUALPtUMS@@@ !BRKpw`hD@BMuW?Tb|MxK^Otc]PPAW?Pc]U?wH?Kx?b@K^Os^Bwc?~`E_}U?tw`c^Bwc~A@E_}wc|w``

>  <Molecule Name>
BTM01804

>  <Molecule Name 2>
BTM01804

>  <InChI>
InChI=1S/C18H24N4O7S/c1-10-4-2-3-5-12(10)22-18(29)30-9-13(16(26)20-8-15(24)25)21-14(23)7-6-11(19)17(27)28/h2-5,11,13H,6-9,19H2,1H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)

>  <InChiKey>
FIBXCZUFXZTHGQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1C)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24N4O7S

>  <Major_Isotope_Mass>
440.13657

>  <ALogP>
-0.6174

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01804

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAYMIYBJLRRIFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1C)N=C=O

>  <Precursor_InChI>
InChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

>  <Precursor_InChIKey>
VAYMIYBJLRRIFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0527

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 O -4.3301 1.0 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 24 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkQrJZIQSIZSQGJBUdkUUUUUUST@@ !B_`CW@hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOqUKt@VW~Y_JWS{]Om@EgS{UR}@E`

>  <Molecule Name>
BTM01805

>  <Molecule Name 2>
BTM01805

>  <InChI>
InChI=1S/C16H26O8/c1-7(2)8-4-5-16(3,9(17)6-8)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h8-13,15,17-20H,1,4-6H2,2-3H3,(H,21,22)

>  <InChiKey>
HMSDGORNDZKYPS-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C1CC(O)C(C)(OC2OC(C(O)=O)C(C(C2O)O)O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O8

>  <Major_Isotope_Mass>
346.162768

>  <ALogP>
-0.8465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01805

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C1CC(O)C(C)(O)CC1

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 O -5.7452 1.299 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -7.2452 1.299 0.0 0
M  V30 20 C -6.4952 -3.0 0.0 0
M  V30 21 C -7.7942 -2.25 0.0 0
M  V30 22 C -6.4952 -4.5 0.0 0
M  V30 23 C -7.7942 -5.25 0.0 0
M  V30 24 C -5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkAR[efu{iaJrUjjjjjjij@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}PBe~OthP_c?Wo]^}u?q~Op

>  <Molecule Name>
BTM01806

>  <Molecule Name 2>
BTM01806

>  <InChI>
InChI=1S/C16H26O8/c1-7(2)8-4-5-16(3,22)9(6-8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h8-13,15,17-19,22H,1,4-6H2,2-3H3,(H,20,21)

>  <InChiKey>
KVWJXJRZWIVHBG-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C1CC(OC2OC(C(O)=O)C(C(C2O)O)O)C(C)(O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O8

>  <Major_Isotope_Mass>
346.162768

>  <ALogP>
-0.8465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01806

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C1CC(O)C(C)(O)CC1

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 O -0.549 1.299 0.0 0
M  V30 10 C -2.598 -0.75 0.0 0
M  V30 11 C -2.049 1.299 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 C -2.598 -2.25 0.0 0
M  V30 14 C -1.299 -4.5 0.0 0
M  V30 15 C -2.598 -5.25 0.0 0
M  V30 16 C 0.0 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChiEmihruUUTt@@ !BWqZUKxb}_`A~Oxa}u{u@JWx?raA~O}^}u{wW?Gx?

>  <Molecule Name>
BTM01807

>  <Molecule Name 2>
BTM01807

>  <InChI>
InChI=1S/C10H18O5S/c1-7(2)8-4-5-10(3,11)9(6-8)15-16(12,13)14/h8-9,11H,1,4-6H2,2-3H3,(H,12,13,14)

>  <InChiKey>
QAHUYEPHEAZISV-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C1CC(OS(O)(=O)=O)C(C)(O)CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O5S

>  <Major_Isotope_Mass>
250.087495

>  <ALogP>
0.7494

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01807

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C1CC(O)C(C)(O)CC1

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
WKZWTZTZWGWEGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 C 15.5884 -2.25 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 16.8874 -3.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 11.6913 4.5 0.0 0
M  V30 21 C 18.1865 -2.25 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 12.9903 3.75 0.0 0
M  V30 24 O 11.6913 6.0 0.0 0
M  V30 25 N 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgpr@JJGJs^kv@HrQIQIQQSIYKJZVQKUUS@tEDuL@@@ !BbKwWoX`BupJHoWx@u{vH@m\Bb@KW?Gx?_`BHoWx@u{wWoX`BbOq~Oxb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM01808

>  <Molecule Name 2>
BTM01808

>  <InChI>
InChI=1S/C18H25N3O6S/c19-13(18(26)27)6-7-15(22)21-14(17(25)20-10-16(23)24)11-28-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
FINBIIVGUYXZNL-UHFFFAOYSA-N

>  <SMILES>
C(CC1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N3O6S

>  <Major_Isotope_Mass>
411.146407

>  <ALogP>
-0.7247

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01808

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVTHPKXDLVYNCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ICCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H9I/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

>  <Precursor_InChIKey>
KVTHPKXDLVYNCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
231.9748

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C 0.8386 -1.0446 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAp@@HIrVkIMrsZ}ZITTmUUUUUT@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwvYpH@qw}DH@eKP

>  <Molecule Name>
BTM01809

>  <Molecule Name 2>
BTM01809

>  <InChI>
InChI=1S/C12H20O7/c1-12(4-2-3-5-12)19-11-8(15)6(13)7(14)9(18-11)10(16)17/h6-9,11,13-15H,2-5H2,1H3,(H,16,17)

>  <InChiKey>
KACIGVYWQOYXGS-UHFFFAOYSA-N

>  <SMILES>
O(C1(CCCC1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-2.0152

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01809

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CAKWRXVKWGUISE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1(CCCC1)C

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3

>  <Precursor_InChIKey>
CAKWRXVKWGUISE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 O 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 O 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 O 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 O 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPO@@@DBNIMKODjamghRTfyYm_UUUUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01810

>  <Molecule Name 2>
BTM01810

>  <InChI>
InChI=1S/C22H42O15/c23-1-2-29-3-4-30-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-22-19(26)17(24)18(25)20(37-22)21(27)28/h17-20,22-26H,1-16H2,(H,27,28)

>  <InChiKey>
HALNPKPNCJVLFH-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCOCCOCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O15

>  <Major_Isotope_Mass>
546.252371

>  <ALogP>
-3.4584

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01810

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLZWNFNQMJAZGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O9/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h17-18H,1-16H2

>  <Precursor_InChIKey>
GLZWNFNQMJAZGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
370.2202

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 18 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 C -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 9 11
M  V30 26 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVk^RUhtfyYm_efuDkMVjjjjjjjjhzAdUfU`@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOS]|_c}wOPb}M{wWoGx?_c|wOS\}

>  <Molecule Name>
BTM01811

>  <Molecule Name 2>
BTM01811

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(18)5(15)4(14)3(24-12)2-23-13-9(19)6(16)7(17)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)/t3-,4-,5+,6?,7?,8-,9?,10?,12+,13?/m1/s1

>  <InChiKey>
UQHQRSACYRNJIG-IKMHBTCYSA-N

>  <SMILES>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC2OC(C(O)=O)C(C(C2O)O)O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01811

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_SMILE>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.4999 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0 CFG=1
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0 CFG=2
M  V30 16 C -6.4951 0.0 0.0 0 CFG=2
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0 CFG=1
M  V30 19 O -7.7942 -0.7499 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 O -6.4951 -4.4999 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0 CFG=2
M  V30 23 O -5.1961 2.25 0.0 0
M  V30 24 O -9.0932 -2.9999 0.0 0
M  V30 25 C -10.3923 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkARUoTfyYm^ynDiMVjjjjjjjjhZNWeFUP@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wo[x@_c~woM]|B@HwO[x@o`CWoC\}

>  <Molecule Name>
BTM01812

>  <Molecule Name 2>
BTM01812

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(19)6(17)9(3(2-14)23-12)24-13-7(18)4(15)5(16)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)/t3-,4?,5?,6-,7?,8-,9-,10?,12+,13?/m1/s1

>  <InChiKey>
QFOVEWQCQQJXIK-YDINTNCCSA-N

>  <SMILES>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01812

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_SMILE>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=2
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0 CFG=2
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=2
M  V30 21 O -5.1961 -1.4999 0.0 0
M  V30 22 O -6.0621 0.0 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0
M  V30 25 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkARVhtfyYm^yn}DkIVjjjjjjjjhYNgeEYP@ !B_`CW?Hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOpH?]]}bOs~w}_|?m~woTa}u{w~O?x?

>  <Molecule Name>
BTM01813

>  <Molecule Name 2>
BTM01813

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(19)9(4(15)3(2-14)23-12)24-13-7(18)5(16)6(17)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)/t3-,4-,5?,6?,7?,8-,9+,10?,12+,13?/m1/s1

>  <InChiKey>
SGMSFOLASJUAJS-XUMNWDJASA-N

>  <SMILES>
[C@@H]1(OC)[C@H](O)[C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O)[C@@H](CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01813

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_SMILE>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=1
M  V30 17 O -5.1961 -0.4999 0.0 0
M  V30 18 O -4.3301 1.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 21 C -5.1961 -1.4999 0.0 0 CFG=1
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 25 O -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkAbeh|bfbTTrVfbbVQDkIVjjjjjjjjhZNWifE`@ !BrKwH?Gy_e{wHO_x?r@J~wu\}rCuHOY\B_e~WOWx@U?s~W|bBUpI~PE\}_dBW@e\}

>  <Molecule Name>
BTM01814

>  <Molecule Name 2>
BTM01814

>  <InChI>
InChI=1S/C13H22O12/c1-22-13-10(6(17)4(15)3(2-14)23-13)25-12-8(19)5(16)7(18)9(24-12)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)/t3-,4-,5?,6+,7?,8?,9?,10-,12?,13+/m1/s1

>  <InChiKey>
OMXKZBMFLORINK-JKPVFTQCSA-N

>  <SMILES>
[C@@H]1(OC)[C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01814

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_SMILE>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 10 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAJ@HHpSbcNB@HrRPyQJJYKUejjjjjhrBdejV`@ !B|wbt^M]}bKwW@m]}u?q~w{]}bKwW_]_|_m}~Owx@u{t

>  <Molecule Name>
BTM01815

>  <Molecule Name 2>
BTM01815

>  <InChI>
InChI=1S/C7H14O9S/c1-14-7-6(10)5(9)4(8)3(16-7)2-15-17(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7+/m1/s1

>  <InChiKey>
YWICHBRKRCIFIH-ZFYZTMLRSA-N

>  <SMILES>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H14O9S

>  <Major_Isotope_Mass>
274.035853

>  <ALogP>
-2.1537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01815

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_SMILE>
[C@@H]1(OC)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-ZFYZTMLRSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.0519 -4.466 0.0 0
M  V30 2 C 19.0482 -3.3512 0.0 0
M  V30 3 O 17.5809 -3.6631 0.0 0
M  V30 4 C 19.5117 -1.9247 0.0 0
M  V30 5 O 18.508 -0.8099 0.0 0
M  V30 6 C 20.9789 -1.6128 0.0 0
M  V30 7 C 18.9715 0.6165 0.0 0
M  V30 8 O 21.9826 -2.7275 0.0 0
M  V30 9 C 21.4424 -0.1862 0.0 0
M  V30 10 O 17.9678 1.7313 0.0 0
M  V30 11 C 20.4387 0.9284 0.0 0
M  V30 12 O 22.9097 0.1256 0.0 0
M  V30 13 C 16.5006 1.4194 0.0 0 CFG=2
M  V30 14 O 20.9023 2.355 0.0 0
M  V30 15 C 16.0371 -0.0071 0.0 0 CFG=2
M  V30 16 C 15.4969 2.5341 0.0 0
M  V30 17 C 14.5699 -0.319 0.0 0
M  V30 18 C 17.0408 -1.1218 0.0 0
M  V30 19 C 14.0297 2.2222 0.0 0
M  V30 20 C 13.5662 0.7957 0.0 0 CFG=2
M  V30 21 C 14.1063 -1.7455 0.0 0
M  V30 22 C 12.0989 0.4838 0.0 0
M  V30 23 C 12.5625 1.9104 0.0 0
M  V30 24 C 12.6391 -2.0574 0.0 0
M  V30 25 C 11.6354 -0.9427 0.0 0
M  V30 26 C 11.0952 1.5985 0.0 0
M  V30 27 C 10.1682 -1.2546 0.0 0 CFG=1
M  V30 28 C 9.628 1.2866 0.0 0
M  V30 29 C 9.1645 -0.1398 0.0 0 CFG=2
M  V30 30 C 9.4182 -2.5536 0.0 0
M  V30 31 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 32 C 8.0498 0.8638 0.0 0
M  V30 33 C 7.951 -2.2417 0.0 0
M  V30 34 C 6.4951 0.0 0.0 0 CFG=1
M  V30 35 C 5.1961 -0.75 0.0 0
M  V30 36 C 6.4951 1.5 0.0 0
M  V30 37 C 3.8971 0.0 0.0 0
M  V30 38 C 2.598 -0.75 0.0 0
M  V30 39 C 1.299 0.0 0.0 0
M  V30 40 C 1.299 1.5 0.0 0
M  V30 41 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19
M  V30 19 1 20 17
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 27 25
M  V30 27 1 26 28
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 31 29
M  V30 31 1 29 32 CFG=3
M  V30 32 1 30 33
M  V30 33 1 34 31
M  V30 34 1 34 35
M  V30 35 1 34 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 9 11
M  V30 42 1 19 20
M  V30 43 1 24 25
M  V30 44 1 28 29
M  V30 45 1 31 33 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 13 15 20 27 29 31 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[PN@@@DBNIMKLbfbTTrVfbTLRaRfbQbrTDTRrzFvN^AZjjjjjjijjjjfjjxLSbrRtNSra`@ !B_`BH?M_|u{u~`K_|b@KW_M^}_hB~@M_|u?sW_Wx@u?q~O}\B_`CW_]\B_`CW?M^}_`CW@m\B_`BoiZ}jtX@SfJU`g|YTaJU`g|ZeXI?FUHP

>  <Molecule Name>
BTM01816

>  <Molecule Name 2>
BTM01816

>  <InChI>
InChI=1S/C34H54O7/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(15-17-34(23,6)25(21)14-16-33(22,24)5)40-32-29(37)27(35)28(36)30(41-32)31(38)39/h8,19-20,22-24,26-30,32,35-37H,7,9-17H2,1-6H3,(H,38,39)/t19-,20+,22-,23?,24+,26+,27?,28?,29?,30?,32?,33-,34+/m1/s1

>  <InChiKey>
GIKZJMFYVSFFGF-MLZKCAQPSA-N

>  <SMILES>
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C=3CCC4[C@H](C)[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@]4(C)C3CC[C@]12C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H54O7

>  <Major_Isotope_Mass>
574.386954

>  <ALogP>
1.3287

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01816

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOUJWBXBKVVHCJ-GDNVEGMJSA-N

>  <Precursor_SMILE>
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C=3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

>  <Precursor_InChI>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1

>  <Precursor_InChIKey>
FOUJWBXBKVVHCJ-GDNVEGMJSA-N

>  <Precursor_Major_Isotope_Mass>
398.3548

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.4314 3.1578 0.0 0
M  V30 2 O 17.0048 3.6214 0.0 0
M  V30 3 O 19.8579 2.6943 0.0 0
M  V30 4 O 17.9678 1.7313 0.0 0
M  V30 5 O 18.8949 4.5844 0.0 0
M  V30 6 C 16.5006 1.4194 0.0 0 CFG=2
M  V30 7 C 16.0371 -0.0071 0.0 0 CFG=2
M  V30 8 C 15.4969 2.5341 0.0 0
M  V30 9 C 14.5699 -0.319 0.0 0
M  V30 10 C 17.0408 -1.1218 0.0 0
M  V30 11 C 14.0297 2.2222 0.0 0
M  V30 12 C 13.5662 0.7957 0.0 0 CFG=2
M  V30 13 C 14.1063 -1.7455 0.0 0
M  V30 14 C 12.0989 0.4838 0.0 0
M  V30 15 C 12.5625 1.9104 0.0 0
M  V30 16 C 12.6391 -2.0574 0.0 0
M  V30 17 C 11.6354 -0.9427 0.0 0
M  V30 18 C 11.0952 1.5985 0.0 0
M  V30 19 C 10.1682 -1.2546 0.0 0 CFG=1
M  V30 20 C 9.628 1.2866 0.0 0
M  V30 21 C 9.1645 -0.1398 0.0 0 CFG=2
M  V30 22 C 9.4182 -2.5536 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 24 C 8.0498 0.8638 0.0 0
M  V30 25 C 7.951 -2.2417 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0 CFG=1
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 6.4951 1.5 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 1.299 1.5 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 19 17
M  V30 19 1 18 20
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 22 25
M  V30 25 1 26 23
M  V30 26 1 26 27
M  V30 27 1 26 28 CFG=1
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 11 12
M  V30 34 1 16 17
M  V30 35 1 20 21
M  V30 36 1 23 25 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 7 12 19 21 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPBH@HDLB@@cIIChheCDhTihdXleEMO@lbfaejjjjfjjjjZjnJDpmDeBdtih@@ !BeR}_Egx@bGwW?M]}_`CW?Gx?u?q~@M]}upI~@M_|u{u~@M_|upI~@J~ekvkQ`ANXiVB_qeRDiVB_qjU`g|YTa@

>  <Molecule Name>
BTM01817

>  <Molecule Name 2>
BTM01817

>  <InChI>
InChI=1S/C28H46O4S/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(32-33(29,30)31)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26H,7,9-17H2,1-6H3,(H,29,30,31)/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1

>  <InChiKey>
NGDFCGUMFMKMAN-GDNVEGMJSA-N

>  <SMILES>
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C=3CCC4[C@H](C)[C@@H](OS(O)(=O)=O)CC[C@]4(C)C3CC[C@]12C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H46O4S

>  <Major_Isotope_Mass>
478.311681

>  <ALogP>
2.9246

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01817

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOUJWBXBKVVHCJ-GDNVEGMJSA-N

>  <Precursor_SMILE>
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C=3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C

>  <Precursor_InChI>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1

>  <Precursor_InChIKey>
FOUJWBXBKVVHCJ-GDNVEGMJSA-N

>  <Precursor_Major_Isotope_Mass>
398.3548

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkIMrsZ}|bTuUUUUUP@@ !B_`CW@hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}_c~H_]^}_c|

>  <Molecule Name>
BTM01818

>  <Molecule Name 2>
BTM01818

>  <InChI>
InChI=1S/C13H24O7/c1-4-6(2)5-7(3)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h6-11,13-16H,4-5H2,1-3H3,(H,17,18)

>  <InChiKey>
CJYJTUTYCOGDCX-UHFFFAOYSA-N

>  <SMILES>
CC(CC)CC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-1.9518

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01818

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZUBXUKRWLMPIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC)CC(C)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
KZUBXUKRWLMPIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPzKQKUUT@@ !B|wbt^Ha}uwvH@hb}_`BH@ha}_`BH@`

>  <Molecule Name>
BTM01819

>  <Molecule Name 2>
BTM01819

>  <InChI>
InChI=1S/C7H16O4S/c1-4-6(2)5-7(3)11-12(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)

>  <InChiKey>
NTCQRISWFOIOBQ-UHFFFAOYSA-N

>  <SMILES>
CC(CC)CC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O4S

>  <Major_Isotope_Mass>
196.07693

>  <ALogP>
-0.3559

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01819

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZUBXUKRWLMPIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC)CC(C)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-4-6(2)5-7(3)8/h6-8H,4-5H2,1-3H3

>  <Precursor_InChIKey>
KZUBXUKRWLMPIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekAp@@HIrVkIMrsZ~jjjbTuUUUUUUUP@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01820

>  <Molecule Name 2>
BTM01820

>  <InChI>
InChI=1S/C19H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-19-16(22)14(20)15(21)17(26-19)18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)

>  <InChiKey>
UWAYWNKGGQKQQX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H36O7

>  <Major_Isotope_Mass>
376.246103

>  <ALogP>
-5.2101

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01820

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdq@R@HHpP@QddarRRRRRVjjjjh@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01821

>  <Molecule Name 2>
BTM01821

>  <InChI>
InChI=1S/C13H28O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H,14,15,16)

>  <InChiKey>
QTUIJRIDZOSXHJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H28O4S

>  <Major_Isotope_Mass>
280.17083

>  <ALogP>
-3.6142

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01821

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3

>  <Precursor_InChIKey>
XFRVVPUIAFSTFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 O 3.8971 1.4999 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 7.7942 -5.25 0.0 0
M  V30 16 C 3.8971 -4.5 0.0 0
M  V30 17 N 7.7942 -6.75 0.0 0
M  V30 18 O 5.1961 -5.25 0.0 0
M  V30 19 O 2.598 -5.25 0.0 0
M  V30 20 C 6.4951 -7.4999 0.0 0
M  V30 21 C 6.4951 -9.0 0.0 0
M  V30 22 N 5.1961 -9.7499 0.0 0
M  V30 23 C 7.7942 -9.75 0.0 0
M  V30 24 C 5.1961 -11.2499 0.0 0
M  V30 25 N 7.7942 -11.25 0.0 0
M  V30 26 C 6.4951 -12.0 0.0 0
M  V30 27 C 3.8971 -11.9999 0.0 0
M  V30 28 N 6.4951 -13.5 0.0 0
M  V30 29 N 3.8971 -13.4999 0.0 0
M  V30 30 N 2.598 -11.2499 0.0 0
M  V30 31 C 5.1961 -14.2499 0.0 0
M  V30 32 N 5.1961 -15.7499 0.0 0
M  V30 33 C 6.4951 -16.5 0.0 0
M  V30 34 O 6.4951 -18.0 0.0 0
M  V30 35 C 7.7942 -15.75 0.0 0
M  V30 36 C 7.7942 -18.75 0.0 0
M  V30 37 O 7.7942 -14.25 0.0 0
M  V30 38 C 9.0932 -16.5 0.0 0
M  V30 39 C 7.7942 -20.25 0.0 0
M  V30 40 C 9.0932 -18.0 0.0 0
M  V30 41 O 10.3923 -15.75 0.0 0
M  V30 42 O 6.4951 -21.0 0.0 0
M  V30 43 O 9.0932 -21.0 0.0 0
M  V30 44 O 10.3923 -18.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 11 15
M  V30 45 1 25 26
M  V30 46 2 29 31
M  V30 47 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_QM@@D@jamcko`MCHdhRQYU]\bbTTRTRjTQTRTrbJTRbfTRc`tqsuOKTE@tTu@@AEUUTtAPDH@ !B_c~Ho]^}b@I~O}\B_`BHo]^}u{wW?Hc|b@KW@hb}u{u~Ox`BupKWo]\B_c?Wo]^}_c?W?M^}u{u~@M_|u{wW?Gx@u{wW?Gx?u?q~@M^}u{vH@m\BupH

>  <Molecule Name>
BTM01822

>  <Molecule Name 2>
BTM01822

>  <InChI>
InChI=1S/C25H28N8O11/c26-19-14-20(32-25(31-19)33-22-17(38)15(36)16(37)18(44-22)24(42)43)28-8-11(29-14)7-27-10-3-1-9(2-4-10)21(39)30-12(23(40)41)5-6-13(34)35/h1-4,8,12,15-18,22,27,36-38H,5-7H2,(H,30,39)(H,34,35)(H,40,41)(H,42,43)(H3,26,28,31,32,33)/t12-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
DQAJSBLXXPQTAV-ALXLWIAUSA-N

>  <SMILES>
C([C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N=C(N=C3N)NC4OC(C(O)C(O)C4O)C(O)=O)N=C2)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28N8O11

>  <Major_Isotope_Mass>
616.187754

>  <ALogP>
-1.9773

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01822

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZGACDUOSZQKY-LBPRGKRZSA-N

>  <Precursor_SMILE>
C([C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N=C(N=C3N)N)N=C2)(O)=O

>  <Precursor_InChI>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

>  <Precursor_InChIKey>
TVZGACDUOSZQKY-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
440.1556

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 O 3.8971 1.4999 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 7.7942 -5.25 0.0 0
M  V30 16 C 3.8971 -4.5 0.0 0
M  V30 17 N 7.7942 -6.75 0.0 0
M  V30 18 O 5.1961 -5.25 0.0 0
M  V30 19 O 2.598 -5.25 0.0 0
M  V30 20 C 6.4951 -7.4999 0.0 0
M  V30 21 C 6.4951 -9.0 0.0 0
M  V30 22 N 5.1961 -9.7499 0.0 0
M  V30 23 C 7.7942 -9.75 0.0 0
M  V30 24 C 5.1961 -11.2499 0.0 0
M  V30 25 N 7.7942 -11.25 0.0 0
M  V30 26 C 6.4951 -12.0 0.0 0
M  V30 27 C 3.8971 -11.9999 0.0 0
M  V30 28 N 6.4951 -13.5 0.0 0
M  V30 29 N 3.8971 -13.4999 0.0 0
M  V30 30 N 2.598 -11.2499 0.0 0
M  V30 31 C 5.1961 -14.2499 0.0 0
M  V30 32 C 1.299 -11.9999 0.0 0
M  V30 33 N 5.1961 -15.7499 0.0 0
M  V30 34 O 0.0 -11.2499 0.0 0
M  V30 35 C 1.299 -13.4999 0.0 0
M  V30 36 C -1.299 -11.9999 0.0 0
M  V30 37 O 2.598 -14.2499 0.0 0
M  V30 38 C 0.0 -14.2499 0.0 0
M  V30 39 C -2.598 -11.2499 0.0 0
M  V30 40 C -1.299 -13.4999 0.0 0
M  V30 41 O 0.0 -15.7499 0.0 0
M  V30 42 O -2.598 -9.7499 0.0 0
M  V30 43 O -3.8971 -11.9999 0.0 0
M  V30 44 O -2.598 -14.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 11 15
M  V30 45 1 25 26
M  V30 46 2 29 31
M  V30 47 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_QM@@D@jamck`PMCHdhRQYU]\bbTTRTRjTQTRTrbrTrbfTRc`tqsuOKTE@tTu@@AEUUTtAPDH@ !B_c~Ho]^}b@I~O}\B_`BHo]^}u{wW?Hc|b@KW@hb}u{u~Ox`Bu?sWo]\B_c?Wo]^}_c?W?M^}u{u~@M_|u?sWoWx@u{wW?Gx?u?q~@M^}u{vH?M_|u?p

>  <Molecule Name>
BTM01823

>  <Molecule Name 2>
BTM01823

>  <InChI>
InChI=1S/C25H28N8O11/c26-25-32-19-14(20(33-25)31-22-17(38)15(36)16(37)18(44-22)24(42)43)29-11(8-28-19)7-27-10-3-1-9(2-4-10)21(39)30-12(23(40)41)5-6-13(34)35/h1-4,8,12,15-18,22,27,36-38H,5-7H2,(H,30,39)(H,34,35)(H,40,41)(H,42,43)(H3,26,28,31,32,33)/t12-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
IDITVDLZEROAFZ-ALXLWIAUSA-N

>  <SMILES>
C([C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N=C(N=C3NC4OC(C(O)C(O)C4O)C(O)=O)N)N=C2)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28N8O11

>  <Major_Isotope_Mass>
616.187754

>  <ALogP>
-1.9773

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01823

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZGACDUOSZQKY-LBPRGKRZSA-N

>  <Precursor_SMILE>
C([C@H](CCC(O)=O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=C(N=C(N=C3N)N)N=C2)(O)=O

>  <Precursor_InChI>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

>  <Precursor_InChIKey>
TVZGACDUOSZQKY-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
440.1556

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 0.0 2.5 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH@@DDjtTyKdTTRTtJbfTSANBuKUUUSU@@@ !B_c|wOPb}uwq~Owx?MstHoS\}?g?W@c^}_`Bw_Wx?upHw@`b}M{wWoP

>  <Molecule Name>
BTM01824

>  <Molecule Name 2>
BTM01824

>  <InChI>
InChI=1S/C12H14O9/c1-4-9(5(13)2-3-19-4)20-12-8(16)6(14)7(15)10(21-12)11(17)18/h2-3,6-8,10,12,14-16H,1H3,(H,17,18)

>  <InChiKey>
KEZUYCNAJBBRID-UHFFFAOYSA-N

>  <SMILES>
O1C(C)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O9

>  <Major_Isotope_Mass>
302.063782

>  <ALogP>
-0.4566

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01824

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPCTZQVDEJYUGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C)=C(O)C(=O)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

>  <Precursor_InChIKey>
XPCTZQVDEJYUGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 N 6.4951 1.4999 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.7499 0.0 0
M  V30 12 C 7.7942 2.2499 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 9.0932 1.4999 0.0 0
M  V30 15 C 7.7942 3.7499 0.0 0
M  V30 16 C 10.3923 2.2499 0.0 0
M  V30 17 O 6.4951 4.5 0.0 0
M  V30 18 C 9.0932 4.4999 0.0 0
M  V30 19 C 11.6913 1.4999 0.0 0
M  V30 20 C 10.3923 3.7499 0.0 0
M  V30 21 O 9.0932 5.9999 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 O 12.9903 2.2499 0.0 0
M  V30 24 O 11.6913 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 11 13
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@A@QXIZmzdrrso[MljMGKTEAEUUMD@@ !B?c?WoTa}U?qH`oy_u{u~@@`}rGvH?HD?bGu~@H`Bu?rH@ha}_`A~@Gx?b@JH?@

>  <Molecule Name>
BTM01825

>  <Molecule Name 2>
BTM01825

>  <InChI>
InChI=1S/C15H19NO8/c1-2-23-15(22)7-5-3-4-6-8(7)16-13-11(19)9(17)10(18)12(24-13)14(20)21/h3-6,9-13,16-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
QGSYMBUTLBYQAE-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19NO8

>  <Major_Isotope_Mass>
341.111067

>  <ALogP>
-0.172

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01825

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWLLPUMZVVGILS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC)C1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3

>  <Precursor_InChIKey>
TWLLPUMZVVGILS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.0789

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 O 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg@H@@HIrVkNrJZIQSIZEIIIIIBTuUUUMUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}u?pwO]]|MswW_C\}

>  <Molecule Name>
BTM01826

>  <Molecule Name 2>
BTM01826

>  <InChI>
InChI=1S/C20H36O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(21)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h15-18,20,22-24H,2-13H2,1H3,(H,25,26)

>  <InChiKey>
ZXWLUEFXQJFMOV-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O8

>  <Major_Isotope_Mass>
404.241018

>  <ALogP>
-5.1239

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01826

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

>  <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2089

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 O 13.8564 -1.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 N 12.1243 -0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 O 11.2583 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbya`@B@PqIm[UUUUjfjjjj@@ !B_g~w?_C}|Gsp?Wy?|Gsp__A||Gwp_OC}|Gsp__A||Gwp_OC}|Gp

>  <Molecule Name>
BTM01827

>  <Molecule Name 2>
BTM01827

>  <InChI>
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)

>  <InChiKey>
DYUGTPXLDJQBRB-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H31NO3

>  <Major_Isotope_Mass>
285.230394

>  <ALogP>
-4.1583

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01827

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

>  <Precursor_InChIKey>
TUNFSRHWOTWDNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2089

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0 CFG=2
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.0 1.4999 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 C 0.0 2.5 0.0 0
M  V30 21 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}vheYJuUUUT@DPL`@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BUsuHoWy__e}HoP

>  <Molecule Name>
BTM01828

>  <Molecule Name 2>
BTM01828

>  <InChI>
InChI=1S/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7-,9?,10?,11?,12?,14?/m0/s1

>  <InChiKey>
LLURZZQATGMQGS-RDFSAKHESA-N

>  <SMILES>
C1([C@@H](OC2OC(C(O)=O)C(C(C2O)O)O)C)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
-0.4299

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01828

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

>  <Precursor_SMILE>
C1([C@@H](O)C)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

>  <Precursor_InChIKey>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.2499 0.0 0
M  V30 2 O 4.098 -2.25 0.0 0
M  V30 3 O 1.098 -2.25 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0 CFG=2
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 0.0 2.2499 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 0.0 3.75 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJYKSVj`@Hi@@ !BmGos^x`BupJHoX`B_c~H_Wx@b@JH@gx@

>  <Molecule Name>
BTM01829

>  <Molecule Name 2>
BTM01829

>  <InChI>
InChI=1S/C8H10O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,9,10,11)/t7-/m0/s1

>  <InChiKey>
VNDBLVCYRNEQQV-ZETCQYMHSA-N

>  <SMILES>
C1([C@@H](OS(O)(=O)=O)C)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.166

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01829

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

>  <Precursor_SMILE>
C1([C@@H](O)C)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

>  <Precursor_InChIKey>
WAPNOHKVXSQRPX-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespJ@NF[QfgEjNX@cIDeELeDibdhiYUMUMMUMS@@@ !BuwvH_]_|bOq~@M]}bGu~@M_|bOrH@m\Buwu~@Ha}_`BH?M\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM01830

>  <Molecule Name 2>
BTM01830

>  <InChI>
InChI=1S/C14H23N3O8S/c1-2-25-12(21)7-26-6-9(13(22)16-5-11(19)20)17-10(18)4-3-8(15)14(23)24/h8-9H,2-7,15H2,1H3,(H,16,22)(H,17,18)(H,19,20)(H,23,24)

>  <InChiKey>
ZNNPQSFPDNXYEY-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O8S

>  <Major_Isotope_Mass>
393.120586

>  <ALogP>
-2.6063

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01830

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PQJJJMRNHATNKG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC)CBr

>  <Precursor_InChI>
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3

>  <Precursor_InChIKey>
PQJJJMRNHATNKG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.9629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.2499 0.0 0
M  V30 8 C 1.299 1.5 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O 6.4951 1.4999 0.0 0
M  V30 11 C 5.1961 3.75 0.0 0
M  V30 12 C 2.598 3.7499 0.0 0
M  V30 13 C 7.7942 2.2499 0.0 0
M  V30 14 C 3.8971 4.5 0.0 0
M  V30 15 O 9.0932 1.4999 0.0 0
M  V30 16 C 7.7942 3.7499 0.0 0
M  V30 17 C 10.3923 2.2499 0.0 0
M  V30 18 O 6.4951 4.5 0.0 0
M  V30 19 C 9.0932 4.4999 0.0 0
M  V30 20 C 11.6913 1.4999 0.0 0
M  V30 21 C 10.3923 3.7499 0.0 0
M  V30 22 O 9.0932 5.9999 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 O 12.9903 2.2499 0.0 0
M  V30 25 O 11.6913 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 12 14
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HdzMV}GdTRbbbJtrbfTVkIJuATDUUTtP@@ !B_`CW?H`Bu{vH_Wx@u?q~Owx?b@JH@ha}_`Cp@g{_bKwW__A}b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM01831

>  <Molecule Name 2>
BTM01831

>  <InChI>
InChI=1S/C16H20O9/c1-7(2)23-15(22)8-5-3-4-6-9(8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-7,10-13,16-19H,1-2H3,(H,20,21)

>  <InChiKey>
PXAYOHGEGZQHKX-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)C1=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O9

>  <Major_Isotope_Mass>
356.110732

>  <ALogP>
-0.425

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01831

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YEULQIJMIOWCHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)C1=CC=CC=C1O

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

>  <Precursor_InChIKey>
YEULQIJMIOWCHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0 CFG=1
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C 0.112 -2.2458 0.0 0
M  V30 19 C -1.2393 0.0949 0.0 0
M  V30 20 C -0.9874 -3.266 0.0 0 CFG=2
M  V30 21 C -2.6727 -0.3471 0.0 0
M  V30 22 C -2.4707 -3.0425 0.0 0
M  V30 23 C -0.7417 -4.7458 0.0 0 CFG=2
M  V30 24 C -3.2207 -1.7434 0.0 0
M  V30 25 C -3.1417 -4.384 0.0 0
M  V30 26 C -2.0731 -5.4367 0.0 0
M  V30 27 C 0.5998 -5.4167 0.0 0
M  V30 28 C -4.7165 -1.8555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=1
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 20 18 CFG=1
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 23 20
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27 CFG=1
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 2 22 24
M  V30 30 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 20 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAp@@HIrVkYEMDhidmIhThdhaJkt\vjjjjjjjjilNfTu@@ !BwsXsa{VPCMa_MkW`tx]ud@pxWs[_MhBImY@LNOC]YZ?@VZvpvOSbLGx@xFW@QnCjKIcj[t[@

>  <Molecule Name>
BTM01832

>  <Molecule Name 2>
BTM01832

>  <InChI>
InChI=1S/C21H34O7/c1-10-5-7-12(9-14-11(2)6-8-13(10)14)21(3,4)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h11-12,14-18,20,22-24H,5-9H2,1-4H3,(H,25,26)/t11-,12+,14-,15?,16?,17?,18?,20?/m0/s1

>  <InChiKey>
FVIPFYWJHCIXGD-BOLDEUJYSA-N

>  <SMILES>
C1=2[C@H]([C@H](CC1)C)C[C@@H](CCC2C)C(OC3OC(C(O)=O)C(C(C3O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.3009

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01832

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGOFSGDSFQNIAT-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2[C@H]([C@H](CC1)C)C[C@@H](CCC2C)C(O)(C)C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
LGOFSGDSFQNIAT-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0 CFG=2
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17 CFG=3
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=3
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}[{BTgKUUUUTuMRCKJ@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snIVoMKc_r]?IeZ?_rYVo|{`

>  <Molecule Name>
BTM01833

>  <Molecule Name 2>
BTM01833

>  <InChI>
InChI=1S/C16H24O7/c1-8(2)9-4-6-16(3,7-5-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4,6,9-13,15,17-19H,1,5,7H2,2-3H3,(H,20,21)/t9-,10?,11?,12?,13?,15?,16-/m1/s1

>  <InChiKey>
LQQFAIDSCHOCAA-PDQBXUMZSA-N

>  <SMILES>
C[C@@]1(OC2OC(C(O)=O)C(C(C2O)O)O)C=C[C@H](CC1)C(=C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
0.1482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01833

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKPMHJQMNACGDI-NXEZZACHSA-N

>  <Precursor_SMILE>
C[C@@]1(O)C=C[C@H](CC1)C(=C)C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1

>  <Precursor_InChIKey>
MKPMHJQMNACGDI-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.2499 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 7.7942 -5.25 0.0 0
M  V30 29 C 7.7942 -6.75 0.0 0
M  V30 30 C 6.4951 -7.5 0.0 0
M  V30 31 C 6.4951 -9.0 0.0 0
M  V30 32 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTuUU@PMH !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@gy@R@I~PD`B_dAH@gy@R@H

>  <Molecule Name>
BTM01834

>  <Molecule Name 2>
BTM01834

>  <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h9-10,19-22,24,26-28H,2-8,11-17H2,1H3,(H,29,30)/b10-9-

>  <InChiKey>
XNDUILSJZIFZOY-KTKRTIGZSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O8

>  <Major_Isotope_Mass>
458.287968

>  <ALogP>
-4.1449

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01834

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC/C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

>  <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.2499 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 9.0932 -4.5 0.0 0
M  V30 20 C 7.7942 -5.25 0.0 0
M  V30 21 C 7.7942 -6.75 0.0 0
M  V30 22 C 6.4951 -7.5 0.0 0
M  V30 23 C 6.4951 -9.0 0.0 0
M  V30 24 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjijjhDGH !B_c?W_Xa}b@JH_Wx?b@JH_X`BbGvH@ha}b@JH_X`B_`BH@gx@b@I~@H`B_`BH@`

>  <Molecule Name>
BTM01835

>  <Molecule Name 2>
BTM01835

>  <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9-

>  <InChiKey>
HPFXACZRFJDURI-KTKRTIGZSA-N

>  <SMILES>
C(=O)(CCCCCCC/C=C\CCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO3

>  <Major_Isotope_Mass>
339.277344

>  <ALogP>
-3.1793

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01835

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC/C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

>  <Precursor_InChIKey>
ZQPPMHVWECSIRJ-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}nheMUUUUMU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwsW_C\}uwpwOP

>  <Molecule Name>
BTM01836

>  <Molecule Name 2>
BTM01836

>  <InChI>
InChI=1S/C14H24O7/c1-3-5-6-7-8(4-2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h4,8-12,14-17H,2-3,5-7H2,1H3,(H,18,19)

>  <InChiKey>
TWTPXIYXBXKUQD-UHFFFAOYSA-N

>  <SMILES>
C=CC(CCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O7

>  <Major_Isotope_Mass>
304.152203

>  <ALogP>
-2.5486

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01836

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSMOENVRRABVKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(CCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

>  <Precursor_InChIKey>
VSMOENVRRABVKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzIYIZjZjJh@ !Bu@^KA?A|mwsp?Wy?|Grw?_C}|Gsp__A|

>  <Molecule Name>
BTM01837

>  <Molecule Name 2>
BTM01837

>  <InChI>
InChI=1S/C8H16O4S/c1-3-5-6-7-8(4-2)12-13(9,10)11/h4,8H,2-3,5-7H2,1H3,(H,9,10,11)

>  <InChiKey>
FRFLAUVVYYGCSY-UHFFFAOYSA-N

>  <SMILES>
C=CC(CCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O4S

>  <Major_Isotope_Mass>
208.07693

>  <ALogP>
-0.9527

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01837

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSMOENVRRABVKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(CCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3

>  <Precursor_InChIKey>
VSMOENVRRABVKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.866 0.9999 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C 1.675 1.5877 0.0 0
M  V30 16 C 0.057 1.5877 0.0 0
M  V30 17 C 1.366 2.5388 0.0 0
M  V30 18 C 2.2143 2.8558 0.0 0
M  V30 19 C 2.4574 0.9649 0.0 0
M  V30 20 C 0.366 2.5388 0.0 0
M  V30 21 C -0.9211 1.7957 0.0 0
M  V30 22 C -0.612 0.8446 0.0 0
M  V30 23 C 1.4053 3.4436 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 17 20
M  V30 25 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}tubTGNVmUUUUUUUP@@ !B_c?WoXa}b@I~w?A}u{vH_X`B_m?~Oxa}bGvH?Gx?@m~H_Wx@bKvUKu|V_c|

>  <Molecule Name>
BTM01838

>  <Molecule Name 2>
BTM01838

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(3,6-7)14(15)23-13-10(19)8(17)9(18)11(22-13)12(20)21/h7-11,13-14,17-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
IVVRCODSBJMMCK-UHFFFAOYSA-N

>  <SMILES>
C1CC2(CC1C(C2OC3OC(C(O)=O)C(C(C3O)O)O)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.6359

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01838

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IAIHUHQCLTYTSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CC2(CC1C(C2O)(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
IAIHUHQCLTYTSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.9999 0.0 0
M  V30 2 O -0.1339 1.0 0.0 0
M  V30 3 O 1.866 0.9999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 0.866 1.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -2.2814 -0.2602 0.0 0
M  V30 11 C -0.7653 0.8956 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 C 0.2044 -2.4455 0.0 0
M  V30 14 C 0.8736 -1.7024 0.0 0
M  V30 15 C -2.3859 -1.2547 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 9 12
M  V30 16 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTbdpmZ\mUUUU@@@ !BraA@JWx?u?rH_Xc|_c|Bwxa}_`BHoYToWqY~Op

>  <Molecule Name>
BTM01839

>  <Molecule Name 2>
BTM01839

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(3,6-7)8(9)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
ZLBSBAGFMKFLAP-UHFFFAOYSA-N

>  <SMILES>
C1CC2(CC1C(C2OS(O)(=O)=O)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.96

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01839

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IAIHUHQCLTYTSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CC2(CC1C(C2O)(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
IAIHUHQCLTYTSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -7.5 0.0 0
M  V30 2 C 15.5884 -6.4999 0.0 0
M  V30 3 O 14.7224 -5.9999 0.0 0
M  V30 4 C 16.4544 -6.0 0.0 0
M  V30 5 O 16.4544 -5.0 0.0 0
M  V30 6 C 17.3205 -6.5 0.0 0
M  V30 7 C 17.3205 -4.5 0.0 0
M  V30 8 O 17.3205 -7.5 0.0 0
M  V30 9 C 18.1865 -6.0 0.0 0
M  V30 10 O 17.3205 -3.5 0.0 0
M  V30 11 C 18.1865 -5.0 0.0 0
M  V30 12 O 19.0525 -6.5 0.0 0
M  V30 13 C 16.4544 -3.0 0.0 0
M  V30 14 O 19.0525 -4.5 0.0 0
M  V30 15 O 15.5884 -3.4999 0.0 0
M  V30 16 C 16.4544 -2.0 0.0 0
M  V30 17 C 15.5884 -1.5 0.0 0
M  V30 18 C 15.5884 -0.5 0.0 0
M  V30 19 C 14.7224 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 13.8564 -1.5 0.0 0
M  V30 22 C 12.9903 -1.9999 0.0 0
M  V30 23 C 12.1243 -1.4999 0.0 0
M  V30 24 C 11.2583 -1.9999 0.0 0
M  V30 25 C 10.3923 -1.4999 0.0 0
M  V30 26 C 10.3923 -0.4999 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 9.5262 1.0 0.0 0
M  V30 29 C 10.3923 1.5 0.0 0
M  V30 30 C 10.3923 2.5 0.0 0
M  V30 31 C 11.2583 3.0 0.0 0
M  V30 32 C 12.1243 2.5 0.0 0
M  V30 33 C 12.9903 2.9999 0.0 0
M  V30 34 C 13.8564 2.4999 0.0 0
M  V30 35 C 13.8564 1.4999 0.0 0
M  V30 36 C 14.7224 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRPbcUUUTuMMMMMMPCDRT}Js\`h !BR@KH_[y@e?sH@gx@rGt~`I\Br@IH@e\}odA~Wy_|UsvW@e\}_e}WOWy_rKu~W|b}R@KHoWy_Usu~Wu\}e?qWOY\B_dBW@`

>  <Molecule Name>
BTM01840

>  <Molecule Name 2>
BTM01840

>  <InChI>
InChI=1S/C28H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h3-4,6-7,9-10,12-13,15-16,18-19,23-26,28,30-32H,2,5,8,11,14,17,20-21H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

>  <InChiKey>
CMXRPKCTYAOGCP-KUBAVDMBSA-N

>  <SMILES>
C(=C\C/C=C\C/C=C\CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)\C/C=C\C/C=C\C/C=C\CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H40O8

>  <Major_Isotope_Mass>
504.272318

>  <ALogP>
1.1305

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01840

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

>  <Precursor_SMILE>
C(=C\C/C=C\C/C=C\CCC(=O)O)\C/C=C\C/C=C\C/C=C\CC

>  <Precursor_InChI>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

>  <Precursor_InChIKey>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

>  <Precursor_Major_Isotope_Mass>
328.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 17.3205 -4.5 0.0 0
M  V30 2 C 17.3205 -3.5 0.0 0
M  V30 3 O 18.1865 -3.0 0.0 0
M  V30 4 C 16.4544 -3.0 0.0 0
M  V30 5 N 16.4544 -2.0 0.0 0
M  V30 6 C 15.5884 -1.4999 0.0 0
M  V30 7 O 14.7224 -1.9999 0.0 0
M  V30 8 C 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 14.7224 1.0 0.0 0
M  V30 11 C 13.8564 1.5 0.0 0
M  V30 12 C 12.9903 1.0 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 9.5262 1.0 0.0 0
M  V30 19 C 8.6602 1.5 0.0 0
M  V30 20 C 8.6602 2.5 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 9.5262 4.0 0.0 0
M  V30 23 C 10.3923 4.5 0.0 0
M  V30 24 C 11.2583 3.9999 0.0 0
M  V30 25 C 12.1243 4.4999 0.0 0
M  V30 26 C 12.9903 3.9999 0.0 0
M  V30 27 C 12.9903 2.9999 0.0 0
M  V30 28 C 13.8564 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{a`@B@PqIm[UUUUUUVjZffffff`Ldf_JVjM@ !Bb@I~@Ha}_c~H_X`B_c~H_Wx?bGvH@ha}b@I~@H`BbGu~O}]}_c~H_Wx?bGvH@ha}b@I~@H`B

>  <Molecule Name>
BTM01841

>  <Molecule Name 2>
BTM01841

>  <InChI>
InChI=1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3,(H,25,26)(H,27,28)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

>  <InChiKey>
BEYWKSIFICEQGH-KUBAVDMBSA-N

>  <SMILES>
C(=C\C/C=C\C/C=C\CCC(=O)NCC(O)=O)\C/C=C\C/C=C\C/C=C\CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35NO3

>  <Major_Isotope_Mass>
385.261694

>  <ALogP>
2.0961

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01841

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

>  <Precursor_SMILE>
C(=C\C/C=C\C/C=C\CCC(=O)O)\C/C=C\C/C=C\C/C=C\CC

>  <Precursor_InChI>
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

>  <Precursor_InChIKey>
MBMBGCFOFBJSGT-KUBAVDMBSA-N

>  <Precursor_Major_Isotope_Mass>
328.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVkArdwKMkwkBTuUUUUUT@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_Wx?u{vH_P

>  <Molecule Name>
BTM01842

>  <Molecule Name 2>
BTM01842

>  <InChI>
InChI=1S/C12H22O9/c1-5(13)3-19-4-6(2)20-12-9(16)7(14)8(15)10(21-12)11(17)18/h5-10,12-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
ITKUFXBEHDBMPD-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)OCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-2.6944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01842

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBGPBLddNbrTVjjj@@ !Bu@^KA?A|mwsp?_A|_g?p__A||Gu~_?A|

>  <Molecule Name>
BTM01843

>  <Molecule Name 2>
BTM01843

>  <InChI>
InChI=1S/C6H14O6S/c1-5(7)3-11-4-6(2)12-13(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)

>  <InChiKey>
RLMPUJWHSCOGCC-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)OCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.0985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01843

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
AZUXKVXMJOIAOF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ~jjjjbTuUUUUUTuUPHU` !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01844

>  <Molecule Name 2>
BTM01844

>  <InChI>
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h7-8,17-20,22-25H,2-6,9-16H2,1H3,(H,26,27)/b8-7+

>  <InChiKey>
LLKPYYVMOODHFE-BQYQJAHWSA-N

>  <SMILES>
CCCCCC/C=C/CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O7

>  <Major_Isotope_Mass>
416.277404

>  <ALogP>
-3.9431

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01844

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBIYNOAMNIKVKF-BQYQJAHWSA-N

>  <Precursor_SMILE>
CCCCCC/C=C/CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7+

>  <Precursor_InChIKey>
LBIYNOAMNIKVKF-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarRRRRRRRuUUTuU@aZ@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01845

>  <Molecule Name 2>
BTM01845

>  <InChI>
InChI=1S/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h7-8H,2-6,9-16H2,1H3,(H,17,18,19)/b8-7+

>  <InChiKey>
YCHFHMFYYOTSPF-BQYQJAHWSA-N

>  <SMILES>
CCCCCC/C=C/CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O4S

>  <Major_Isotope_Mass>
320.202131

>  <ALogP>
-2.3472

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01845

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBIYNOAMNIKVKF-BQYQJAHWSA-N

>  <Precursor_SMILE>
CCCCCC/C=C/CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7+

>  <Precursor_InChIKey>
LBIYNOAMNIKVKF-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 O 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.4999 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 Cl 6.9282 1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 9
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AI@BFmyK^cfBHeDYEEDdeCBheELhfBsVBBJfjjjZH@@ !BbOq~@Ha}u?rH@h`B_`BH_Xa}u?rH?M^}_`CW?K^}_hCW@hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM01846

>  <Molecule Name 2>
BTM01846

>  <InChI>
InChI=1S/C15H16Cl2O9/c1-5(24-8-3-2-6(16)4-7(8)17)14(23)26-15-11(20)9(18)10(19)12(25-15)13(21)22/h2-5,9-12,15,18-20H,1H3,(H,21,22)

>  <InChiKey>
PVCQIUCMGPXNJO-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=CC(=C1)Cl)OC(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16Cl2O9

>  <Major_Isotope_Mass>
410.017137

>  <ALogP>
1.0197

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01846

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZHCENGPTKEIGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=CC(=C1)Cl)OC(C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

>  <Precursor_InChIKey>
MZHCENGPTKEIGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.985

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 Cl 8.6602 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 5 CFG=3
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`Q@KDLFHHbTQdTTRRTLJTXJBBJfibGJ@@ !B_c~Ho]]}bOq~Owx?bKwW_]^}b@I~Owx@bKvH?Hb}_c~H@`

>  <Molecule Name>
BTM01847

>  <Molecule Name 2>
BTM01847

>  <InChI>
InChI=1S/C11H11Cl2NO4/c1-6(11(17)14-5-10(15)16)18-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H,14,17)(H,15,16)

>  <InChiKey>
QVDXZMWNOZNVDL-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=CC(=C1)Cl)OC(C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11Cl2NO4

>  <Major_Isotope_Mass>
291.006513

>  <ALogP>
1.9853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01847

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZHCENGPTKEIGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=CC(=C1)Cl)OC(C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

>  <Precursor_InChIKey>
MZHCENGPTKEIGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.985

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekAp@@HIrVkIMrsZ~jjjbTuUUUSUUUPHN` !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01848

>  <Molecule Name 2>
BTM01848

>  <InChI>
InChI=1S/C19H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-19-16(22)14(20)15(21)17(26-19)18(23)24/h11-12,14-17,19-22H,2-10,13H2,1H3,(H,23,24)/b12-11+

>  <InChiKey>
OQKAQQDUEBJEFX-VAWYXSNFSA-N

>  <SMILES>
CCCCCCCCCC/C=C/COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34O7

>  <Major_Isotope_Mass>
374.230453

>  <ALogP>
-3.6227

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01848

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VPYJHNADOJDSGU-VAWYXSNFSA-N

>  <Precursor_SMILE>
CCCCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+

>  <Precursor_InChIKey>
VPYJHNADOJDSGU-VAWYXSNFSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdq@R@HHpP@QddarRRRRRVjZjjhDFP !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01849

>  <Molecule Name 2>
BTM01849

>  <InChI>
InChI=1S/C13H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h11-12H,2-10,13H2,1H3,(H,14,15,16)/b12-11+

>  <InChiKey>
COYGANHXRQOENR-VAWYXSNFSA-N

>  <SMILES>
CCCCCCCCCC/C=C/COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H26O4S

>  <Major_Isotope_Mass>
278.15518

>  <ALogP>
-2.0268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01849

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VPYJHNADOJDSGU-VAWYXSNFSA-N

>  <Precursor_SMILE>
CCCCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+

>  <Precursor_InChIKey>
VPYJHNADOJDSGU-VAWYXSNFSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4173 -0.4694 0.0 0 CFG=2
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.351 0.9997 0.0 0
M  V30 18 C -5.4816 -0.7306 0.0 0 CFG=2
M  V30 19 C -4.6726 -2.1319 0.0 0 CFG=1
M  V30 20 O -5.2273 1.4815 0.0 0
M  V30 21 O -3.4956 1.5177 0.0 0
M  V30 22 N -4.5681 -1.1374 0.0 0
M  V30 23 C -6.1507 -1.4738 0.0 0
M  V30 24 C -5.6507 -2.3398 0.0 0
M  V30 25 C -3.7889 -0.7127 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 19 16
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 19 22 CFG=1
M  V30 27 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{aH@J`PSdmVrWHiheELeiheEDQJSUoVjjjjjfjjbFSeEI`@ !B_`qCFesjWBU~CIsjPqi\zere_`s~CGxsWNklAZLE`gJvTpeSdPrlVZnI]]vrwWy?

>  <Molecule Name>
BTM01850

>  <Molecule Name 2>
BTM01850

>  <InChI>
InChI=1S/C15H23NO9/c1-16-5-2-3-6(16)8(13(20)21)7(4-5)24-15-11(19)9(17)10(18)12(25-15)14(22)23/h5-12,15,17-19H,2-4H2,1H3,(H,20,21)(H,22,23)/t5-,6+,7-,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
GFYMHHMFZQDKFA-PHPZURDCSA-N

>  <SMILES>
CN1[C@@H]2C[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@H]1CC2)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23NO9

>  <Major_Isotope_Mass>
361.137281

>  <ALogP>
-3.3892

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01850

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_SMILE>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

>  <Precursor_InChIKey>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_Major_Isotope_Mass>
185.1051

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.4999 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=1
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.571 1.0287 0.0 0 CFG=1
M  V30 7 C 3.7931 -0.657 0.0 0 CFG=2
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 O 1.7635 1.5177 0.0 0
M  V30 11 C 3.4952 1.4815 0.0 0
M  V30 12 N 3.7094 0.3394 0.0 0
M  V30 13 C 4.7667 -0.8853 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -0.866 0.9999 0.0 0
M  V30 16 C -1.732 -0.5 0.0 0
M  V30 17 C 4.6312 0.7269 0.0 0 CFG=1
M  V30 18 C 2.9508 0.7988 0.0 0
M  V30 19 C 5.2847 -0.0299 0.0 0
M  V30 20 C -0.866 -2.9999 0.0 0
M  V30 21 C -1.732 -1.5 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10 CFG=1
M  V30 10 1 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 17 11
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 17 12 CFG=1
M  V30 26 1 16 21
M  V30 27 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{aH@M@QrSjmzOHheEEEDideMXmA|TJVjjjjjjfjbXeHqA`@ !BscNlV]uu`gJcNkYSd_RlVWxLhpVkbWW]PgINLxJrBUM~_sM~TPrlVZqYxtYB\dJr

>  <Molecule Name>
BTM01851

>  <Molecule Name 2>
BTM01851

>  <InChI>
InChI=1S/C15H23NO9/c1-16-5-2-3-6(16)8(7(17)4-5)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h5-12,15,17-20H,2-4H2,1H3,(H,21,22)/t5-,6+,7-,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
YNYSDHFTOSSQPK-PHPZURDCSA-N

>  <SMILES>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23NO9

>  <Major_Isotope_Mass>
361.137281

>  <ALogP>
-3.5467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01851

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_SMILE>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

>  <Precursor_InChIKey>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_Major_Isotope_Mass>
185.1051

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.9999 0.0 0
M  V30 2 O -0.1339 1.0 0.0 0
M  V30 3 O 1.866 0.9999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 0.866 1.9999 0.0 0
M  V30 6 C 0.0485 -0.4719 0.0 0 CFG=2
M  V30 7 C 0.0 -1.4999 0.0 0 CFG=2
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.8553 -2.0179 0.0 0
M  V30 10 C -1.2085 -2.1319 0.0 0 CFG=2
M  V30 11 C -2.0175 -0.7306 0.0 0 CFG=1
M  V30 12 O 0.8344 -3.0177 0.0 0
M  V30 13 O 1.7316 -1.5362 0.0 0
M  V30 14 N -1.104 -1.1374 0.0 0
M  V30 15 C -2.1866 -2.3398 0.0 0
M  V30 16 C -2.6866 -1.4738 0.0 0
M  V30 17 C -0.3359 -0.6939 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 11 8
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 11 14 CFG=3
M  V30 18 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 10 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi`r@KPQ`fc@BLddNbbTTQUYwejjijjbTSEIJ`@ !BJ]w}sfIy_cq~@rIYGUgRZ`z}l[tQoDIixwEecZjM_g|

>  <Molecule Name>
BTM01852

>  <Molecule Name 2>
BTM01852

>  <InChI>
InChI=1S/C9H15NO6S/c1-10-5-2-3-6(10)8(9(11)12)7(4-5)16-17(13,14)15/h5-8H,2-4H2,1H3,(H,11,12)(H,13,14,15)/t5-,6+,7-,8+/m0/s1

>  <InChiKey>
WXSMTPDMXYCBMX-FKSUSPILSA-N

>  <SMILES>
CN1[C@@H]2C[C@H](OS(O)(=O)=O)[C@@H]([C@H]1CC2)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H15NO6S

>  <Major_Isotope_Mass>
265.062008

>  <ALogP>
-1.7933

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01852

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_SMILE>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

>  <Precursor_InChIKey>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_Major_Isotope_Mass>
185.1051

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0 CFG=1
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.5596 -1.991 0.0 0 CFG=1
M  V30 7 C 4.6306 -2.2064 0.0 0 CFG=2
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 1.7324 -1.5362 0.0 0
M  V30 10 C 2.6296 -3.0177 0.0 0
M  V30 11 N 3.7258 -2.6321 0.0 0
M  V30 12 C 5.3151 -2.9354 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 15 C 3.8511 -3.6243 0.0 0 CFG=1
M  V30 16 C 2.9486 -2.2049 0.0 0
M  V30 17 C 4.8333 -3.8117 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 15 10
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 15 11 CFG=3
M  V30 18 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhiPP@DJ@HudfVVYmUN\EjjjfjhfIRLSh@ !BKguBZXuetfh]Q`z}Pfe~OAuYxwEecRy}tfjqoWy?@wx

>  <Molecule Name>
BTM01853

>  <Molecule Name 2>
BTM01853

>  <InChI>
InChI=1S/C11H18N2O4/c1-13-6-2-3-7(13)10(8(14)4-6)11(17)12-5-9(15)16/h6-8,10,14H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-,7+,8-,10+/m0/s1

>  <InChiKey>
HFFWFVDJVISCNS-PYHGXSLLSA-N

>  <SMILES>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18N2O4

>  <Major_Isotope_Mass>
242.126657

>  <ALogP>
-2.5811

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01853

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_SMILE>
CN1[C@@H]2C[C@H](O)[C@@H]([C@H]1CC2)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

>  <Precursor_InChIKey>
PHMBVCPLDPDESM-FKSUSPILSA-N

>  <Precursor_Major_Isotope_Mass>
185.1051

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -4.3301 3.0 0.0 0
M  V30 27 C -5.5621 -2.866 0.0 0
M  V30 28 C -6.9282 -2.4999 0.0 0
M  V30 29 C -6.5621 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 19 22
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAp@@HIrVkIMrsZ}rsj}BTfoYmUUUPP@AET@@@ !BMswW_Ox?bGwWOWy?u{pAoxb}ustwOP`B?c|HoWx@_c|H@``BMstHoWx@_c}~Op`BBKu~@HBVrj|

>  <Molecule Name>
BTM01854

>  <Molecule Name 2>
BTM01854

>  <InChI>
InChI=1S/C22H26O7/c1-22(2,3)13-9-10-15(14(11-13)12-7-5-4-6-8-12)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h4-11,16-19,21,23-25H,1-3H3,(H,26,27)

>  <InChiKey>
APAXBCFBXQNIBX-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C(C)(C)C)C=C1)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26O7

>  <Major_Isotope_Mass>
402.167853

>  <ALogP>
2.8066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01854

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYPYKRAEQZVXSC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(C)(C)C)C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H18O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h4-11,17H,1-3H3

>  <Precursor_InChIKey>
IYPYKRAEQZVXSC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.0 1.4999 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C 0.0 2.4999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 C -0.866 3.0 0.0 0
M  V30 19 C -2.098 -2.866 0.0 0
M  V30 20 C -3.4641 -2.4999 0.0 0
M  V30 21 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 11 14
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@R@HHpP@QddatTRbrRtbk^bmPP@AEP@@@ !B|wbt^Hb}uwvH?Hb}_`A~Oxc|b@KWoXb}_`A~Owx?bOrHoWx@PA[JKp

>  <Molecule Name>
BTM01855

>  <Molecule Name 2>
BTM01855

>  <InChI>
InChI=1S/C16H18O4S/c1-16(2,3)13-9-10-15(20-21(17,18)19)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,18,19)

>  <InChiKey>
BWWDPNZKZAWHLL-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C(C)(C)C)C=C1)C2=CC=CC=C2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O4S

>  <Major_Isotope_Mass>
306.09258

>  <ALogP>
4.216

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01855

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYPYKRAEQZVXSC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(C)(C)C)C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H18O/c1-16(2,3)13-9-10-15(17)14(11-13)12-7-5-4-6-8-12/h4-11,17H,1-3H3

>  <Precursor_InChIKey>
IYPYKRAEQZVXSC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.7942 -2.9999 0.0 0
M  V30 2 C -6.9282 -3.4999 0.0 0
M  V30 3 O -6.9282 -4.4999 0.0 0
M  V30 4 C -6.0621 -2.9999 0.0 0
M  V30 5 O -5.1961 -3.4999 0.0 0
M  V30 6 C -6.0621 -1.9999 0.0 0
M  V30 7 C -4.3301 -2.9999 0.0 0
M  V30 8 O -6.9282 -1.4999 0.0 0
M  V30 9 C -5.1961 -1.4999 0.0 0
M  V30 10 O -3.4641 -3.4999 0.0 0
M  V30 11 C -4.3301 -1.9999 0.0 0
M  V30 12 O -5.1961 -0.4999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -1.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -2.598 -1.9999 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.0 -3.5 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.0 -1.5 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 -1.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -1.4999 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 1 9 11
M  V30 43 1 19 20
M  V30 44 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeSPA@@@DBNIMKFdfyYm^y[]yugV]XQQKKhYjjjj@`jjjjjjjh`@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}MwpH_C]|M{u~@C^}Mwpw_C^}wrfUx@nxwrdKnM|irn@KnM|iB{c_J\k`B{c_JPnxwrgJx@

>  <Molecule Name>
BTM01856

>  <Molecule Name 2>
BTM01856

>  <InChI>
InChI=1S/C34H56O8/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-34(7)18-16-25-19-26(23(5)24(6)30(25)42-34)40-33-29(37)27(35)28(36)31(41-33)32(38)39/h19-22,27-29,31,33,35-37H,8-18H2,1-7H3,(H,38,39)

>  <InChiKey>
IMDQIZPMVAIVQO-UHFFFAOYSA-N

>  <SMILES>
C=12C(=C(C)C(=CC1CCC(O2)(CCCC(CCCC(CCCC(C)C)C)C)C)OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H56O8

>  <Major_Isotope_Mass>
592.397519

>  <ALogP>
2.4402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01856

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUEDXNHFTDJVIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(=C(C)C(=CC1CCC(O2)(CCCC(CCCC(CCCC(C)C)C)C)C)O)C

>  <Precursor_InChI>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3

>  <Precursor_InChIKey>
QUEDXNHFTDJVIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
416.3654

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.4999 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 O 12.9903 0.0 0.0 0
M  V30 6 C 13.8564 -1.4999 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 14.7224 -1.9999 0.0 0
M  V30 9 C 12.9903 -1.9999 0.0 0
M  V30 10 O 11.2583 0.0 0.0 0
M  V30 11 C 12.1243 -1.4999 0.0 0
M  V30 12 O 12.9903 -3.0 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 11.2583 -1.9999 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 10.3923 -1.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ap@@HIrVkIMrsZ}zjjheMUUUUUUUU@@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01857

>  <Molecule Name 2>
BTM01857

>  <InChI>
InChI=1S/C20H38O7/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)26-20-17(23)15(21)16(22)18(27-20)19(24)25/h14-18,20-23H,3-13H2,1-2H3,(H,24,25)

>  <InChiKey>
NLBVDNDRPKAJSV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O7

>  <Major_Isotope_Mass>
390.261754

>  <ALogP>
-5.2208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01857

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRGJIIMZXMWMCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

>  <Precursor_InChIKey>
BRGJIIMZXMWMCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0 CFG=2
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 10.3923 -1.5 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@R@HHpP@QddatVRRRRRuUUUUTJT@@ !Bu@^KA{]||Grw_[]|_g~w_[]|m?vw_K_}mwrw_[]|mwvw_K]}

>  <Molecule Name>
BTM01858

>  <Molecule Name 2>
BTM01858

>  <InChI>
InChI=1S/C14H30O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)18-19(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)

>  <InChiKey>
NYQCHIGJYFXTNP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O4S

>  <Major_Isotope_Mass>
294.18648

>  <ALogP>
-3.6249

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01858

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRGJIIMZXMWMCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

>  <Precursor_InChIKey>
BRGJIIMZXMWMCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 1.5 0.0 0
M  V30 25 C -0.866 -2.9999 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 C -2.598 1.0 0.0 0
M  V30 28 C 0.0 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 9 11
M  V30 29 2 20 22
M  V30 30 2 24 27
M  V30 31 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkIMrsZLsJ~IVZ}WO[UUUU@@@@D@@@ !Buwu~O}_|_`AWoS]|oc|w@gx@U{uW_X`BupI~@M\Bb@I~@M^}_`BHoX`BupKW?H`BbOsWoXb}

>  <Molecule Name>
BTM01859

>  <Molecule Name 2>
BTM01859

>  <InChI>
InChI=1S/C21H20O7/c22-16-17(23)19(20(25)26)28-21(18(16)24)27-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16-19,21-24H,10H2,(H,25,26)

>  <InChiKey>
NFRFZSBOUDMDIC-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2COC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O7

>  <Major_Isotope_Mass>
384.120903

>  <ALogP>
1.3976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01859

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCJNNHDZTLRSGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2CO

>  <Precursor_InChI>
InChI=1S/C15H12O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10H2

>  <Precursor_InChIKey>
JCJNNHDZTLRSGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 C 0.0 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 2 12 14
M  V30 21 2 16 19
M  V30 22 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbm@R@HHpP@QddarbbbbRvu[rXyVj@@@@@@@@ !BPA[JKwx@uwvH?Gx@upJH@gx@uwu~@Ha}bOsW?M_|bOrH?M]}bGt

>  <Molecule Name>
BTM01860

>  <Molecule Name 2>
BTM01860

>  <InChI>
InChI=1S/C15H12O4S/c16-20(17,18)19-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2,(H,16,17,18)

>  <InChiKey>
QTWSHOHUSMETTJ-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12O4S

>  <Major_Isotope_Mass>
288.04563

>  <ALogP>
2.9935

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01860

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCJNNHDZTLRSGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2CO

>  <Precursor_InChI>
InChI=1S/C15H12O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9,16H,10H2

>  <Precursor_InChIKey>
JCJNNHDZTLRSGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.9422 -0.6594 0.0 0
M  V30 2 C 15.2731 0.0837 0.0 0
M  V30 3 O 15.5821 1.0347 0.0 0
M  V30 4 C 14.2949 -0.1241 0.0 0
M  V30 5 O 13.6258 0.6189 0.0 0
M  V30 6 C 13.9859 -1.0752 0.0 0
M  V30 7 C 12.6477 0.411 0.0 0
M  V30 8 O 14.6551 -1.8183 0.0 0
M  V30 9 C 13.0078 -1.2831 0.0 0
M  V30 10 O 11.9785 1.1542 0.0 0
M  V30 11 C 12.3386 -0.5399 0.0 0
M  V30 12 O 12.6988 -2.2341 0.0 0
M  V30 13 C 11.0004 0.9462 0.0 0 CFG=2
M  V30 14 O 11.3605 -0.7479 0.0 0
M  V30 15 C 10.6914 -0.0047 0.0 0
M  V30 16 C 10.3313 1.6894 0.0 0
M  V30 17 C 9.7132 -0.2126 0.0 0
M  V30 18 C 9.3531 1.4815 0.0 0
M  V30 19 C 9.4042 -1.1637 0.0 0
M  V30 20 C 9.0441 0.5304 0.0 0 CFG=2
M  V30 21 C 8.4261 -1.3716 0.0 0
M  V30 22 C 8.0659 0.3225 0.0 0 CFG=2
M  V30 23 C 8.375 1.2736 0.0 0
M  V30 24 C 7.7569 -0.6284 0.0 0 CFG=2
M  V30 25 C 7.3968 1.0657 0.0 0
M  V30 26 C 6.7788 -0.8364 0.0 0 CFG=1
M  V30 27 C 6.4187 0.8577 0.0 0
M  V30 28 C 6.1096 -0.0932 0.0 0 CFG=2
M  V30 29 C 6.2788 -1.7024 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 31 C 5.3665 0.5758 0.0 0
M  V30 32 C 5.3006 -1.4945 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0 CFG=1
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 4.3301 1.0 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.866 1.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 20 17
M  V30 20 2 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 33 30
M  V30 33 1 33 34
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 9 11
M  V30 41 1 18 20
M  V30 42 1 22 24
M  V30 43 1 27 28
M  V30 44 1 30 32 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 13 20 22 24 26 28 30 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPN@@@DBNIMKLbfbTTrVfRfTRrTtRLVR`bdVUWRvuwsUUUUSTuUUUUUUUBFKIUKiSSYWHF@@ !Besu~Wy\B_d@WOU_|oe}W@gy@EsvWoY\BepIWOWx@YpIWPi\}_`CW@i]B?dA~@Gz`YtKW@gz`KzToFcG@psaedN}fmHQedN}fYYCoYkRD

>  <Molecule Name>
BTM01861

>  <Molecule Name 2>
BTM01861

>  <InChI>
InChI=1S/C33H52O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9-10,17-19,21-29,31,34-36H,6-8,11-16H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26?,27?,28?,29?,31?,32+,33-/m1/s1

>  <InChiKey>
RLFNKUFVCIBZAN-XWZCAADDSA-N

>  <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@]4(C)[C@H]3CC[C@]12C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O7

>  <Major_Isotope_Mass>
560.371304

>  <ALogP>
0.5249

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01861

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIULDMFHZZHYKZ-DPAQBDIFSA-N

>  <Precursor_SMILE>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

>  <Precursor_InChI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <Precursor_InChIKey>
KIULDMFHZZHYKZ-DPAQBDIFSA-N

>  <Precursor_Major_Isotope_Mass>
384.3392

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.9715 0.6165 0.0 0
M  V30 2 O 17.8568 -0.3871 0.0 0
M  V30 3 O 20.0862 1.6202 0.0 0
M  V30 4 O 17.9678 1.7313 0.0 0
M  V30 5 O 19.9752 -0.4981 0.0 0
M  V30 6 C 16.5006 1.4194 0.0 0 CFG=2
M  V30 7 C 16.0371 -0.0071 0.0 0
M  V30 8 C 15.4969 2.5341 0.0 0
M  V30 9 C 14.5699 -0.319 0.0 0
M  V30 10 C 14.0297 2.2222 0.0 0
M  V30 11 C 14.1063 -1.7455 0.0 0
M  V30 12 C 13.5662 0.7957 0.0 0 CFG=2
M  V30 13 C 12.6391 -2.0574 0.0 0
M  V30 14 C 12.0989 0.4838 0.0 0 CFG=2
M  V30 15 C 12.5625 1.9104 0.0 0
M  V30 16 C 11.6354 -0.9427 0.0 0 CFG=2
M  V30 17 C 11.0952 1.5985 0.0 0
M  V30 18 C 10.1682 -1.2546 0.0 0 CFG=1
M  V30 19 C 9.628 1.2866 0.0 0
M  V30 20 C 9.1645 -0.1398 0.0 0 CFG=2
M  V30 21 C 9.4182 -2.5536 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 23 C 8.0498 0.8638 0.0 0
M  V30 24 C 7.951 -2.2417 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0 CFG=1
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 6.4951 1.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 1.299 1.5 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9
M  V30 12 2 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 10 12
M  V30 33 1 14 16
M  V30 34 1 19 20
M  V30 35 1 22 24 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 12 14 16 18 20 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PBH@HDLB@@cIIChdieDleMDcEdiIiYxeeUtmUMSUUUUUUUPeBtUb|TTrURF`@ !BeT|_Egy@rCvW@e\}_`Ag@e]Besu~@M\BetK~PGx@_jAgPm\B_j@oiR|ZL\CCNFVP{vZtaFVP{vYedN}fmHP

>  <Molecule Name>
BTM01862

>  <Molecule Name 2>
BTM01862

>  <InChI>
InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25H,6-8,11-16H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <InChiKey>
HEYGHRHTMSGOCU-DPAQBDIFSA-N

>  <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](OS(O)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O4S

>  <Major_Isotope_Mass>
464.296031

>  <ALogP>
2.1208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01862

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIULDMFHZZHYKZ-DPAQBDIFSA-N

>  <Precursor_SMILE>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

>  <Precursor_InChI>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <Precursor_InChIKey>
KIULDMFHZZHYKZ-DPAQBDIFSA-N

>  <Precursor_Major_Isotope_Mass>
384.3392

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 0.0 -1.5 0.0 0
M  V30 24 C 0.0 -2.5 0.0 0
M  V30 25 C 0.0 -3.5 0.0 0
M  V30 26 C 0.866 -4.0 0.0 0
M  V30 27 C 0.866 -5.0 0.0 0
M  V30 28 C 1.732 -5.5 0.0 0
M  V30 29 C 1.732 -6.5 0.0 0
M  V30 30 C 2.598 -7.0 0.0 0
M  V30 31 C 2.598 -8.0 0.0 0
M  V30 32 C 3.4641 -8.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 3 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUuUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwsW_M]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01863

>  <Molecule Name 2>
BTM01863

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h19-22,24,26-28H,2-8,11-17H2,1H3,(H,29,30)

>  <InChiKey>
KNLNBQVKMSSVEU-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCC#CCCCCCCCC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-4.4087

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01863

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGTIBVZDHOMOKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCC#CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
RGTIBVZDHOMOKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 8.6602 -1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 N 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 0.0 -1.5 0.0 0
M  V30 16 C 0.0 -2.5 0.0 0
M  V30 17 C 0.0 -3.5 0.0 0
M  V30 18 C 0.866 -4.0 0.0 0
M  V30 19 C 0.866 -5.0 0.0 0
M  V30 20 C 1.732 -5.5 0.0 0
M  V30 21 C 1.732 -6.5 0.0 0
M  V30 22 C 2.598 -7.0 0.0 0
M  V30 23 C 2.598 -8.0 0.0 0
M  V30 24 C 3.4641 -8.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 3 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjkjjh@@ !B_g~w__A}|Gsp?Wy?|Gsp__A||Owp_OA}|Gsp__C}|Gwp_OC}|Gsp__A||Owp_@

>  <Molecule Name>
BTM01864

>  <Molecule Name 2>
BTM01864

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-8,11-18H2,1H3,(H,21,22)(H,23,24)

>  <InChiKey>
IIRBRPMKEZLBEC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCC#CCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-3.4431

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01864

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGTIBVZDHOMOKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCC#CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
RGTIBVZDHOMOKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 0.9999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.1961 1.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZJkbTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwq~Os\}uwp

>  <Molecule Name>
BTM01865

>  <Molecule Name 2>
BTM01865

>  <InChI>
InChI=1S/C16H30O7/c1-3-5-6-8-10(7-4-2)9-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)

>  <InChiKey>
YNKCBJFUWVEJKZ-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCC)CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-2.9377

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01865

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YLQLIQIAXYRMDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCC)CCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
YLQLIQIAXYRMDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 0.9999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 5.1961 1.4999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyQIIYZjjjhZ`@ !BPA[JKwx@uwvH@gx@b@KW@ha}uwvH@m\BbGvH@`

>  <Molecule Name>
BTM01866

>  <Molecule Name 2>
BTM01866

>  <InChI>
InChI=1S/C10H22O4S/c1-3-5-6-8-10(7-4-2)9-14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)

>  <InChiKey>
HDJRJUZJPOXXGL-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCC)CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
-1.3418

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01866

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YLQLIQIAXYRMDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCC)CCC)O

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
YLQLIQIAXYRMDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 3.4641 -1.5 0.0 0
M  V30 28 C 2.598 -1.9999 0.0 0
M  V30 29 C 2.598 -2.9999 0.0 0
M  V30 30 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVkNrJZIQSIZEIIIIIIBTuUUUMUUTuTB@t !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~Os\}_c|wOP

>  <Molecule Name>
BTM01867

>  <Molecule Name 2>
BTM01867

>  <InChI>
InChI=1S/C22H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h5-6,17-20,22,24-26H,2-4,7-15H2,1H3,(H,27,28)/b6-5-

>  <InChiKey>
OIABKVPDNNZNTM-WAYWQWQTSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCC/C=C\CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O8

>  <Major_Isotope_Mass>
430.256668

>  <ALogP>
-3.5689

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01867

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGMYDQCXGIMHLL-WAYWQWQTSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCC/C=C\CCCC

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-

>  <Precursor_InChIKey>
JGMYDQCXGIMHLL-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 -1.9999 0.0 0
M  V30 21 C 2.598 -2.9999 0.0 0
M  V30 22 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffua`@B@PqIm[UUUUVjZjjij`PB` !B_`BH?M_|uwwW@gx@uwwW?M]}upKW_]\BuwwW?M]}upKW_Wx?uwu~O}]}

>  <Molecule Name>
BTM01868

>  <Molecule Name 2>
BTM01868

>  <InChI>
InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h5-6H,2-4,7-16H2,1H3,(H,19,20)(H,21,22)/b6-5-

>  <InChiKey>
BHEFXBNRXLRAAE-WAYWQWQTSA-N

>  <SMILES>
O=C(CCCCCCCCC/C=C\CCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO3

>  <Major_Isotope_Mass>
311.246044

>  <ALogP>
-2.6033

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01868

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGMYDQCXGIMHLL-WAYWQWQTSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCC/C=C\CCCC

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5-

>  <Precursor_InChIKey>
JGMYDQCXGIMHLL-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 12.1243 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 10.3923 -1.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 N 13.8564 -0.5 0.0 0
M  V30 10 C 12.9903 1.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 O 12.1243 1.5 0.0 0
M  V30 14 N 13.8564 1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 14.7224 1.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 13.8564 2.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 14.7224 3.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 O 15.5884 2.5 0.0 0
M  V30 25 O 14.7224 4.0 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 N 17.3205 -1.4999 0.0 0
M  V30 28 C 18.1865 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 O 19.0525 -0.5 0.0 0
M  V30 31 O 18.1865 0.9999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elT\AH@AKEfNCONakg`@cIEDiidheLldeDh]DTjjZjZZjijijh@@ !BuwvH_]\B_c~H@gx@uwvH_Wx@upI~O}\Bb@KW_]]}bGvH_]\B_c~H@m]}bGu~@Ha}upJH@gx?uwwW_Xa}upKW_]\Buwt

>  <Molecule Name>
BTM01869

>  <Molecule Name 2>
BTM01869

>  <InChI>
InChI=1S/C23H41N3O8S/c1-3-4-5-6-7-8-9-10-13-34-23(33)16(2)35-15-18(21(30)25-14-20(28)29)26-19(27)12-11-17(24)22(31)32/h16-18H,3-15,24H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
BMOYMLUMWVJBJD-UHFFFAOYSA-N

>  <SMILES>
C(C(OCCCCCCCCCC)=O)(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H41N3O8S

>  <Major_Isotope_Mass>
519.261436

>  <ALogP>
-5.1041

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01869

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZULQXFOAUSXCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(OCCCCCCCCCC)=O)C

>  <Precursor_InChI>
InChI=1S/C13H25ClO2/c1-3-4-5-6-7-8-9-10-11-16-13(15)12(2)14/h12H,3-11H2,1-2H3

>  <Precursor_InChIKey>
ZULQXFOAUSXCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1543

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 6 7
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAJ@AZLzMV}FBHRYV}[YYmfcDe`@jfjjjZH@@ !BR@KHoWz@R@IH@gz@rKuH@lb}R@I~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Dc|

>  <Molecule Name>
BTM01870

>  <Molecule Name 2>
BTM01870

>  <InChI>
InChI=1S/C15H17ClO9/c1-6-4-7(16)2-3-8(6)23-5-9(17)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,21,22)

>  <InChiKey>
DOFBIPXITWGNOX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)Cl)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17ClO9

>  <Major_Isotope_Mass>
376.05611

>  <ALogP>
0.7455

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01870

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(OCC(=O)O)C=CC(=C1)Cl)C

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

>  <Precursor_InChIKey>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`R@CBuxHHaIe[umZcH@JijX@@ !BupI~@M]}upKW@m]}_`CW@m^}upI~@M^}upKWoWx?upH

>  <Molecule Name>
BTM01871

>  <Molecule Name 2>
BTM01871

>  <InChI>
InChI=1S/C11H12ClNO4/c1-7-4-8(12)2-3-9(7)17-6-10(14)13-5-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)

>  <InChiKey>
YQULFTNMDLMCOB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OCC(=O)NCC(O)=O)C=CC(=C1)Cl)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12ClNO4

>  <Major_Isotope_Mass>
257.045486

>  <ALogP>
1.7111

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01871

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(OCC(=O)O)C=CC(=C1)Cl)C

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

>  <Precursor_InChIKey>
WHKUVVPPKQRRBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 C 13.8564 -0.5 0.0 0
M  V30 4 C 12.1243 -1.4999 0.0 0
M  V30 5 C 11.2583 0.0 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 O 12.9903 -1.9999 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 15.5884 -0.5 0.0 0
M  V30 10 C 14.7224 1.0 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 16.4544 0.0 0.0 0
M  V30 13 O 13.8564 1.5 0.0 0
M  V30 14 N 15.5884 1.5 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 O 16.4544 1.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 15.5884 2.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 16.4544 3.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 O 17.3205 2.5 0.0 0
M  V30 25 O 16.4544 4.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 N 19.0525 -1.4999 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 O 20.7846 -0.5 0.0 0
M  V30 31 O 19.9185 0.9999 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\NH@AKEfCONakg`@cIEDdidheLldeDh]DTdjjjjZZjijijj`@@ !Bb@KW@gx@bGwW_]\Bb@KW@gx?bGwW_]]}bGvH@gx?upJH@ha}uwvH_X`BupI~Ox`BbGu~@M]}b@I~O}\BbGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM01872

>  <Molecule Name 2>
BTM01872

>  <InChI>
InChI=1S/C26H49N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(18-30)37-19-22(25(34)28-17-24(32)33)29-23(31)16-15-21(27)26(35)36/h20-22,30H,2-19,27H2,1H3,(H,28,34)(H,29,31)(H,32,33)(H,35,36)

>  <InChiKey>
OCPXASIDKLOHSG-UHFFFAOYSA-N

>  <SMILES>
OCC(CCCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H49N3O7S

>  <Major_Isotope_Mass>
547.329122

>  <ALogP>
-6.8579

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01872

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DSZTYVZOIUIIGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(CCCCCCCCCCCCCC)C1

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
DSZTYVZOIUIIGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkAR[efu}aJZjjjjZ@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?u{vH_P

>  <Molecule Name>
BTM01873

>  <Molecule Name 2>
BTM01873

>  <InChI>
InChI=1S/C10H16O8/c1-4(11)2-3-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h5-8,10,12-14H,2-3H2,1H3,(H,15,16)

>  <InChiKey>
WDDALLLMEGSFKZ-UHFFFAOYSA-N

>  <SMILES>
C(C(C)=O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O8

>  <Major_Isotope_Mass>
264.084517

>  <ALogP>
-2.3125

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01873

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)=O)CO

>  <Precursor_InChI>
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

>  <Precursor_InChIKey>
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBD@cIICdhmUL@@ !B|wbt^M]}bGwW@m]}upI~@M]}

>  <Molecule Name>
BTM01874

>  <Molecule Name 2>
BTM01874

>  <InChI>
InChI=1S/C4H8O5S/c1-4(5)2-3-9-10(6,7)8/h2-3H2,1H3,(H,6,7,8)

>  <InChiKey>
NQGKPFMCKLIWLE-UHFFFAOYSA-N

>  <SMILES>
C(C(C)=O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H8O5S

>  <Major_Isotope_Mass>
168.009244

>  <ALogP>
-0.7166

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01874

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)=O)CO

>  <Precursor_InChI>
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

>  <Precursor_InChIKey>
LVSQXDHWDCMMRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.7492 6.3564 0.0 0
M  V30 2 C 9.7855 6.0895 0.0 0
M  V30 3 C 9.0031 6.7123 0.0 0
M  V30 4 C 9.435 5.1529 0.0 0 CFG=2
M  V30 5 Cl 9.0471 7.7113 0.0 0
M  V30 6 C 8.169 6.1606 0.0 0 CFG=2
M  V30 7 Cl 10.244 4.5651 0.0 0
M  V30 8 C 8.4359 5.1969 0.0 0
M  V30 9 C 8.5155 4.2497 0.0 0 CFG=2
M  V30 10 Cl 7.4148 6.8172 0.0 0
M  V30 11 C 7.495 5.062 0.0 0 CFG=1
M  V30 12 Cl 7.4674 4.6645 0.0 0
M  V30 13 Cl 8.1343 4.1337 0.0 0
M  V30 14 C 8.0063 3.3582 0.0 0 CFG=1
M  V30 15 C 6.7404 4.3659 0.0 0 CFG=1
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 7.0073 3.4021 0.0 0
M  V30 18 C 6.1458 3.1227 0.0 0 CFG=2
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 O 5.1712 2.8985 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=3
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17 CFG=3
M  V30 42 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 6 9 11 14 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enU\NN@Fel\imhTZVPH`bHXbIHcRHLbD`cHhhiMMEcDllheEMdeEKJNAEG@oHijjjjjjjfZjZfjnLEPaDiKHyHd@@ !BNFI~WBHEgShbNg{CnUqbNgz\X`Vccw|jP`UBNlHzNUsBA\HEpckBNlHEpci~p|HEgPWBAW{Cpci~p|HEp`WBNlHz_lM~gLHE_lOBN`

>  <Molecule Name>
BTM01875

>  <Molecule Name 2>
BTM01875

>  <InChI>
InChI=1S/C22H25Cl6N3O7S/c23-16-17(24)21(26)13-7-3-6(12(13)20(16,25)22(21,27)28)14(35)15(7)39-5-9(18(36)30-4-11(33)34)31-10(32)2-1-8(29)19(37)38/h6-9,12-15,35H,1-5,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t6-,7+,8?,9?,12-,13+,14-,15?,20-,21+/m1/s1

>  <InChiKey>
ZZKOMROVFRMUIW-WASYEWOISA-N

>  <SMILES>
C1([C@H](O)[C@@H]2C[C@H]1[C@@H]3[C@@]4(C(=C([C@]([C@@H]32)(C4(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25Cl6N3O7S

>  <Major_Isotope_Mass>
684.954437

>  <ALogP>
-0.6342

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01875

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFBKLUNHFCTMDC-GKRDHZSOSA-N

>  <Precursor_SMILE>
[C@@H]12O[C@@H]1[C@@H]3C[C@H]2[C@@H]4[C@@]5(C(=C([C@]([C@@H]43)(C5(Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+

>  <Precursor_InChIKey>
DFBKLUNHFCTMDC-GKRDHZSOSA-N

>  <Precursor_Major_Isotope_Mass>
377.8706

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.7492 6.3564 0.0 0
M  V30 2 C 9.7855 6.0895 0.0 0
M  V30 3 C 9.0031 6.7123 0.0 0
M  V30 4 C 9.435 5.1529 0.0 0 CFG=1
M  V30 5 Cl 9.0471 7.7113 0.0 0
M  V30 6 C 8.169 6.1606 0.0 0 CFG=1
M  V30 7 Cl 10.244 4.5651 0.0 0
M  V30 8 C 8.4359 5.1969 0.0 0
M  V30 9 C 8.5155 4.2497 0.0 0 CFG=1
M  V30 10 Cl 7.4148 6.8172 0.0 0
M  V30 11 C 7.495 5.062 0.0 0 CFG=2
M  V30 12 Cl 7.4674 4.6645 0.0 0
M  V30 13 Cl 8.1343 4.1337 0.0 0
M  V30 14 C 8.0063 3.3582 0.0 0 CFG=2
M  V30 15 C 6.7404 4.3659 0.0 0 CFG=2
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 7.0073 3.4021 0.0 0
M  V30 18 C 6.1458 3.1227 0.0 0 CFG=1
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 O 5.1712 2.8985 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17 CFG=1
M  V30 42 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 6 9 11 14 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enU\NN@Fel\imhTZVPH`bHXbIHcRHLbD`cHhhiMMEcDllheEMdeEKJNAEG@oHijjjjjjjfZjZfjnLIQAHhkDxhh@@ !Bp`U~PrHzAvtbAWz\nTMbAW{CXcjccw|jPciBA\HENTOBNlHzp`WBA\Hzp`U~gLHzgSkBNgz\p`U~gLHzpckBA\HE_iq~p|Hz_isBAP

>  <Molecule Name>
BTM01876

>  <Molecule Name 2>
BTM01876

>  <InChI>
InChI=1S/C22H25Cl6N3O7S/c23-16-17(24)21(26)13-7-3-6(12(13)20(16,25)22(21,27)28)14(35)15(7)39-5-9(18(36)30-4-11(33)34)31-10(32)2-1-8(29)19(37)38/h6-9,12-15,35H,1-5,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t6-,7+,8?,9?,12-,13+,14-,15?,20-,21+/m0/s1

>  <InChiKey>
ZZKOMROVFRMUIW-UWIQHSKGSA-N

>  <SMILES>
[C@@H]1(O)C([C@@H]2C[C@H]1[C@@H]3[C@@]4(C(=C([C@]([C@@H]32)(C4(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25Cl6N3O7S

>  <Major_Isotope_Mass>
684.954437

>  <ALogP>
-0.6342

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01876

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFBKLUNHFCTMDC-GKRDHZSOSA-N

>  <Precursor_SMILE>
[C@@H]12O[C@@H]1[C@@H]3C[C@H]2[C@@H]4[C@@]5(C(=C([C@]([C@@H]43)(C5(Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+

>  <Precursor_InChIKey>
DFBKLUNHFCTMDC-GKRDHZSOSA-N

>  <Precursor_Major_Isotope_Mass>
377.8706

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 N 0.0 -1.4999 0.0 0
M  V30 9 C 0.866 -3.0 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 1.732 -3.4999 0.0 0
M  V30 13 O -1.732 -1.4999 0.0 0
M  V30 14 C -0.866 -2.9999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C -1.732 -3.4999 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 20 O -1.732 -4.4999 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -4.3301 -1.9999 0.0 0
M  V30 23 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 10 12
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@N@P[vRuZdrwJ}lvsKPTmPPQUUSQ@@@ !B?c?WoTa}U?qH`oy__`@HO\a}bOrAOxa}_`BH?M_|bOrH_Wx@_`A~Oxc|bOp

>  <Molecule Name>
BTM01877

>  <Molecule Name 2>
BTM01877

>  <InChI>
InChI=1S/C14H17NO8/c1-22-14(21)6-4-2-3-5-7(6)15-12-10(18)8(16)9(17)11(23-12)13(19)20/h2-5,8-12,15-18H,1H3,(H,19,20)

>  <InChiKey>
QTOZPTJCLNUHJG-UHFFFAOYSA-N

>  <SMILES>
O=C(OC)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17NO8

>  <Major_Isotope_Mass>
327.095417

>  <ALogP>
-0.4224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01877

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OC)C1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

>  <Precursor_InChIKey>
VAMXMNNIEUEQDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.0633

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 2.598 -2.25 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}klbUEKUUUT@EU@@@ !BU?qWoWy@R@JW@kx@U{w~`DbBexIW@lb}_dAp@ky_JCupO[y_RCwH?Ky_RCt

>  <Molecule Name>
BTM01878

>  <Molecule Name 2>
BTM01878

>  <InChI>
InChI=1S/C16H22O7/c1-3-8(2)9-4-6-10(7-5-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-8,11-14,16-19H,3H2,1-2H3,(H,20,21)

>  <InChiKey>
WBBFDIVHFXZWBL-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)C(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-0.4987

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01878

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUTYZAFDFLLILI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)O)C(CC)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

>  <Precursor_InChIKey>
ZUTYZAFDFLLILI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0 CFG=2
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzIKJJUVh@JhcZ@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]?b@h@`

>  <Molecule Name>
BTM01879

>  <Molecule Name 2>
BTM01879

>  <InChI>
InChI=1S/C10H14O4S/c1-3-8(2)9-4-6-10(7-5-9)14-15(11,12)13/h4-8H,3H2,1-2H3,(H,11,12,13)

>  <InChiKey>
VBXZAMDFKHFQIO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)OS(O)(=O)=O)C(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
0.9107

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01879

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUTYZAFDFLLILI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)O)C(CC)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3

>  <Precursor_InChIKey>
ZUTYZAFDFLLILI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.4999 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 O 12.9903 0.0 0.0 0
M  V30 6 C 13.8564 -1.4999 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 14.7224 -1.9999 0.0 0
M  V30 9 C 12.9903 -1.9999 0.0 0
M  V30 10 O 11.2583 0.0 0.0 0
M  V30 11 C 12.1243 -1.4999 0.0 0
M  V30 12 O 12.9903 -3.0 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 11.2583 -1.9999 0.0 0
M  V30 15 O 10.3923 -1.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{@H@@HIrVkNrJZIQSIZEIIIIHRfjjjijjjj`@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM01880

>  <Molecule Name 2>
BTM01880

>  <InChI>
InChI=1S/C19H34O8/c1-2-3-4-5-6-7-8-9-10-11-12-13(20)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h14-17,19,21-23H,2-12H2,1H3,(H,24,25)

>  <InChiKey>
PIKFVWODGFQGSR-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34O8

>  <Major_Isotope_Mass>
390.225368

>  <ALogP>
-4.8359

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01880

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 1.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 N 11.2583 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 O 10.3923 -1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flia`@B@PqIm[UUUVjZjjj`@@ !B_`CW?Hc|bGvH?Gx@bGvH@ha}bOrH_X`BbGvH?Ha}b@JH_Xc|

>  <Molecule Name>
BTM01881

>  <Molecule Name 2>
BTM01881

>  <InChI>
InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)16-13-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)

>  <InChiKey>
BTHNNPTZHGZNAO-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H29NO3

>  <Major_Isotope_Mass>
271.214744

>  <ALogP>
-3.8703

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01881

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkQR[efu}QJZjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM01882

>  <Molecule Name 2>
BTM01882

>  <InChI>
InChI=1S/C10H18O8/c11-3-1-2-4-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h5-8,10-14H,1-4H2,(H,15,16)

>  <InChiKey>
KXHQXUQURPFQCG-UHFFFAOYSA-N

>  <SMILES>
C(CO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8

>  <Major_Isotope_Mass>
266.100168

>  <ALogP>
-3.1181

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01882

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WERYXYBDKMZEQL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)CCO

>  <Precursor_InChI>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
WERYXYBDKMZEQL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBd@cIICddmUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01883

>  <Molecule Name 2>
BTM01883

>  <InChI>
InChI=1S/C4H10O5S/c5-3-1-2-4-9-10(6,7)8/h5H,1-4H2,(H,6,7,8)

>  <InChiKey>
MXUZSNPHTRQMGP-UHFFFAOYSA-N

>  <SMILES>
C(CO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S

>  <Major_Isotope_Mass>
170.024894

>  <ALogP>
-1.5222

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01883

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WERYXYBDKMZEQL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)CCO

>  <Precursor_InChI>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
WERYXYBDKMZEQL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8875 4.5 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 O 14.2894 4.5 0.0 0
M  V30 4 C 15.5884 2.25 0.0 0
M  V30 5 O 14.2894 1.5 0.0 0
M  V30 6 C 16.8875 1.5 0.0 0
M  V30 7 C 14.2894 0.0 0.0 0
M  V30 8 O 18.1865 2.25 0.0 0
M  V30 9 C 16.8875 0.0 0.0 0
M  V30 10 O 12.9903 -0.75 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 O 18.1865 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 15.5884 -2.25 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 O 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C 0.0 -2.25 0.0 0
M  V30 26 C -2.598 -0.75 0.0 0
M  V30 27 C -1.299 -3.0 0.0 0
M  V30 28 C -2.598 -2.25 0.0 0
M  V30 29 C -3.8971 -3.0 0.0 0
M  V30 30 C -5.1961 -2.25 0.0 0
M  V30 31 C -4.6471 -4.299 0.0 0
M  V30 32 C -3.1471 -4.299 0.0 0
M  V30 33 C -6.4951 -3.0 0.0 0
M  V30 34 C -5.7451 -4.299 0.0 0
M  V30 35 C -7.7942 -3.75 0.0 0
M  V30 36 C -7.2451 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 9 11
M  V30 37 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPE@@@DBNIMKODjlbfbTTrVrRRRTRVTbL`bbvsUUUUUUT@EUUP@@@ !BRCuH?Gy_UswHw_x?ROr~wu_]rMuHwU_|_e}WwU_|U}uW?E_]U?qWwU_|U}w~_u\BEutw`u\BewuW@kR{lwnW_[y_eY@_jP

>  <Molecule Name>
BTM01884

>  <Molecule Name 2>
BTM01884

>  <InChI>
InChI=1S/C26H42O10/c1-25(2,3)16-26(4,5)17-6-8-18(9-7-17)34-14-12-32-10-11-33-13-15-35-24-21(29)19(27)20(28)22(36-24)23(30)31/h6-9,19-22,24,27-29H,10-16H2,1-5H3,(H,30,31)

>  <InChiKey>
DWYGZKBONPARRT-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H42O10

>  <Major_Isotope_Mass>
514.277798

>  <ALogP>
2.2659

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01884

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLOHNJXENGJYTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3

>  <Precursor_InChIKey>
OLOHNJXENGJYTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
338.2457

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 0.0 0.0 0
M  V30 2 O 15.0394 -1.299 0.0 0
M  V30 3 O 13.5394 1.299 0.0 0
M  V30 4 O 12.9904 -0.75 0.0 0
M  V30 5 O 15.5884 0.75 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 9.0932 0.0 0.0 0
M  V30 9 C 7.7942 -0.75 0.0 0
M  V30 10 C 6.4952 0.0 0.0 0
M  V30 11 O 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 -3.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 C -3.8971 -3.0 0.0 0
M  V30 22 C -5.1961 -2.25 0.0 0
M  V30 23 C -4.6471 -4.299 0.0 0
M  V30 24 C -3.1471 -4.299 0.0 0
M  V30 25 C -6.4952 -3.0 0.0 0
M  V30 26 C -5.7451 -4.299 0.0 0
M  V30 27 C -7.7942 -3.75 0.0 0
M  V30 28 C -7.2452 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAr@HHpSbk@BLddNRRRRTRVTbLb\kUUUT@EUU@@@ !B}K`KAHa]e?wHoHa]rKrHW\b|bEwHoHa]rKrHW]y?rGsHg_C}rGqHwT`B\wntntc]oe|jdLCI

>  <Molecule Name>
BTM01885

>  <Molecule Name 2>
BTM01885

>  <InChI>
InChI=1S/C20H34O7S/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-14-12-24-10-11-25-13-15-27-28(21,22)23/h6-9H,10-16H2,1-5H3,(H,21,22,23)

>  <InChiKey>
LHIFALRYEWXONV-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCOS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H34O7S

>  <Major_Isotope_Mass>
418.202524

>  <ALogP>
3.8618

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01885

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLOHNJXENGJYTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C20H34O4/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)24-15-14-23-13-12-22-11-10-21/h6-9,21H,10-16H2,1-5H3

>  <Precursor_InChIKey>
OLOHNJXENGJYTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
338.2457

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 4.3301 -2.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkNrJZIQSIZFIKBTuUUUMUU@@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOsWoXa}_c~H@ha}bGu~Oxa}

>  <Molecule Name>
BTM01886

>  <Molecule Name 2>
BTM01886

>  <InChI>
InChI=1S/C14H24O8/c1-3-5-6-7(4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)

>  <InChiKey>
FZGJYNLYAFIHKR-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C(CCCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O8

>  <Major_Isotope_Mass>
320.147118

>  <ALogP>
-2.6925

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01886

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBETXYAYXDNJHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C(CCCC)CC

>  <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

>  <Precursor_InChIKey>
OBETXYAYXDNJHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 N 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 O 7.7942 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnL@DA]rJIQIJJmUUMTYP@ !B_g?p?[_}|Grw_Gy?|Gvw_[]}_g?p_K]|m?t

>  <Molecule Name>
BTM01887

>  <Molecule Name 2>
BTM01887

>  <InChI>
InChI=1S/C10H19NO3/c1-3-5-6-8(4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

>  <InChiKey>
DYAUIECNKMJHIH-UHFFFAOYSA-N

>  <SMILES>
O=C(C(CCCC)CC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO3

>  <Major_Isotope_Mass>
201.136493

>  <ALogP>
-1.7269

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01887

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBETXYAYXDNJHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C(CCCC)CC

>  <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

>  <Precursor_InChIKey>
OBETXYAYXDNJHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.115

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.7846 -0.75 0.0 0
M  V30 2 C 19.4855 0.0 0.0 0
M  V30 3 C 22.0836 0.0 0.0 0
M  V30 4 C 19.4855 1.4999 0.0 0
M  V30 5 C 18.1865 -0.75 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 O 18.1865 2.2499 0.0 0
M  V30 8 C 20.7846 2.25 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 N 24.6817 0.0 0.0 0
M  V30 11 C 23.3826 -2.25 0.0 0
M  V30 12 C 20.7846 3.75 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 25.9807 -0.75 0.0 0
M  V30 15 O 24.6817 -3.0 0.0 0
M  V30 16 N 22.0836 -3.0 0.0 0
M  V30 17 C 22.0836 4.5 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 O 25.9807 -2.2499 0.0 0
M  V30 20 C 27.2798 0.0 0.0 0
M  V30 21 C 22.0836 -4.5 0.0 0
M  V30 22 C 22.0836 6.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 28.5788 -0.75 0.0 0
M  V30 25 C 20.7846 -5.25 0.0 0
M  V30 26 C 23.3826 6.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 29.8778 0.0 0.0 0
M  V30 29 O 19.4855 -4.4999 0.0 0
M  V30 30 O 20.7846 -6.75 0.0 0
M  V30 31 C 23.3826 8.25 0.0 0
M  V30 32 C 10.3923 -0.75 0.0 0
M  V30 33 N 29.8778 1.4999 0.0 0
M  V30 34 C 31.1769 -0.75 0.0 0
M  V30 35 C 24.6817 9.0 0.0 0
M  V30 36 C 9.0932 0.0 0.0 0
M  V30 37 O 32.4759 0.0 0.0 0
M  V30 38 O 31.1769 -2.2499 0.0 0
M  V30 39 C 24.6817 10.5 0.0 0
M  V30 40 O 9.0932 1.4999 0.0 0
M  V30 41 O 7.7942 -0.75 0.0 0
M  V30 42 C 6.4951 0.0 0.0 0
M  V30 43 C 5.1961 -0.75 0.0 0
M  V30 44 C 3.8971 0.0 0.0 0
M  V30 45 C 5.1961 -2.25 0.0 0
M  V30 46 C 2.598 -0.75 0.0 0
M  V30 47 C 6.4951 -3.0 0.0 0
M  V30 48 C 1.299 0.0 0.0 0
M  V30 49 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|IH@IO@VGDckbZ^QP@cIEDheLdhdidlddhdhUheFeDejjjjijZjjfjjZZjj`@@ !B_`BH_Xc|u?q~Owx@bGwW_Xa}uwvH@m\B_c?W@gx?bGwW_]]}bGwW_X`BupI~Owx?bGwW_Xa}bGwW_X`BupJH@gx?bGwW_]]}bGvH@gx?upKW_]\Buwu~@M\BupKW_]\B

>  <Molecule Name>
BTM01888

>  <Molecule Name 2>
BTM01888

>  <InChI>
InChI=1S/C36H67N3O9S/c1-4-7-9-10-12-15-19-30(40)31(20-16-13-11-14-17-21-34(44)48-25-27(6-3)18-8-5-2)49-26-29(35(45)38-24-33(42)43)39-32(41)23-22-28(37)36(46)47/h27-31,40H,4-26,37H2,1-3H3,(H,38,45)(H,39,41)(H,42,43)(H,46,47)

>  <InChiKey>
MGWUDYDTKYEZDS-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCC)C(CCCCCCCC(=O)OCC(CC)CCCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H67N3O9S

>  <Major_Isotope_Mass>
717.459802

>  <ALogP>
-7.7765

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01888

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUYRISKXBBQECH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(CCCCCCCC)C1CCCCCCCC(=O)OCC(CC)CCCC

>  <Precursor_InChI>
InChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3

>  <Precursor_InChIKey>
PUYRISKXBBQECH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
410.3759

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 13.8564 -1.5 0.0 0
M  V30 6 C 16.4544 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 14.7224 -2.0 0.0 0
M  V30 10 N 17.3205 -0.5 0.0 0
M  V30 11 C 16.4544 1.0 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 14.7224 -3.0 0.0 0
M  V30 14 C 18.1865 0.0 0.0 0
M  V30 15 O 15.5884 1.5 0.0 0
M  V30 16 N 17.3205 1.5 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 15.5884 -3.5 0.0 0
M  V30 19 O 18.1865 0.9999 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 17.3205 2.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 15.5884 -4.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 C 18.1865 3.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 16.4544 -5.0 0.0 0
M  V30 28 C 20.7846 -0.5 0.0 0
M  V30 29 O 19.0525 2.5 0.0 0
M  V30 30 O 18.1865 4.0 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 16.4544 -6.0 0.0 0
M  V30 33 N 20.7846 -1.4999 0.0 0
M  V30 34 C 21.6506 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 17.3205 -6.5 0.0 0
M  V30 37 O 22.5166 -0.5 0.0 0
M  V30 38 O 21.6506 0.9999 0.0 0
M  V30 39 C 6.0621 0.0 0.0 0
M  V30 40 O 6.0621 0.9999 0.0 0
M  V30 41 O 5.1961 -0.5 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 2.598 0.0 0.0 0
M  V30 45 C 3.4641 -1.5 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 4.3301 -2.0 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|IH@IO@VGDckbZ^QP@cIEDheLdhdidlddhdhUhkLeDejjjjijZjjfjjZZjj`@@ !BuwvH_]\B_c~H@gx@uwvH_Xa}_`CW@h`Bb@KW?Hc|uwvH_Wx@bGu~@M_|b@JH?H`BuwvH_Xa}bGu~@M\Bb@I~Ox`BuwvH_Wx@bGwW@gx@uwwW@m]}upI~O}]}uwwW@m]}

>  <Molecule Name>
BTM01889

>  <Molecule Name 2>
BTM01889

>  <InChI>
InChI=1S/C36H67N3O9S/c1-4-7-9-10-13-16-20-31(30(40)19-15-12-11-14-17-21-34(44)48-25-27(6-3)18-8-5-2)49-26-29(35(45)38-24-33(42)43)39-32(41)23-22-28(37)36(46)47/h27-31,40H,4-26,37H2,1-3H3,(H,38,45)(H,39,41)(H,42,43)(H,46,47)

>  <InChiKey>
ZXGAPLUXNXMMNG-UHFFFAOYSA-N

>  <SMILES>
OC(C(CCCCCCCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)CCCCCCCC(=O)OCC(CC)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H67N3O9S

>  <Major_Isotope_Mass>
717.459802

>  <ALogP>
-7.7765

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01889

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUYRISKXBBQECH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(CCCCCCCC)C1CCCCCCCC(=O)OCC(CC)CCCC

>  <Precursor_InChI>
InChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3

>  <Precursor_InChIKey>
PUYRISKXBBQECH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
410.3759

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIhTlIQZmUUUUUUU@@@ !B_`CW@hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_UToWqZh@`D?BItHgPD?bGt

>  <Molecule Name>
BTM01890

>  <Molecule Name 2>
BTM01890

>  <InChI>
InChI=1S/C16H28O7/c1-8-4-6-9(7-5-8)16(2,3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
YVSHONUZAVZLAR-UHFFFAOYSA-N

>  <SMILES>
C(C1CCC(C)CC1)(C)(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.6612

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01890

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UODXCYZDMHPIJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1CCC(C)CC1)(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
UODXCYZDMHPIJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}zheMUUUUUUPL`@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|MswW_@

>  <Molecule Name>
BTM01891

>  <Molecule Name 2>
BTM01891

>  <InChI>
InChI=1S/C14H26O7/c1-3-4-5-6-7-8(2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)/t8-,9?,10?,11?,12?,14?/m0/s1

>  <InChiKey>
FUVLEQBWKVDFHI-WNVRAWIISA-N

>  <SMILES>
C[C@H](OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-3.4928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01891

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJWFXCIHNDVPSH-QMMMGPOBSA-N

>  <Precursor_SMILE>
C[C@H](O)CCCCCC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

>  <Precursor_InChIKey>
SJWFXCIHNDVPSH-QMMMGPOBSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzKIIZjjjJP@ !Bu@^KA{]||Grw_[]|_g~w?[]|mwvw_K]}

>  <Molecule Name>
BTM01892

>  <Molecule Name 2>
BTM01892

>  <InChI>
InChI=1S/C8H18O4S/c1-3-4-5-6-7-8(2)12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m0/s1

>  <InChiKey>
NSTCTYHTRJDLSF-QMMMGPOBSA-N

>  <SMILES>
C[C@H](OS(O)(=O)=O)CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-1.8969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01892

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJWFXCIHNDVPSH-QMMMGPOBSA-N

>  <Precursor_SMILE>
C[C@H](O)CCCCCC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1

>  <Precursor_InChIKey>
SJWFXCIHNDVPSH-QMMMGPOBSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 10.3923 -2.25 0.0 0
M  V30 17 O 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 O 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@h@@HIrVkAKuInV[WoYuaJZjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|_c|wO]]|Msu~O}]|

>  <Molecule Name>
BTM01893

>  <Molecule Name 2>
BTM01893

>  <InChI>
InChI=1S/C15H28O10/c1-7(16)4-22-5-8(2)23-6-9(3)24-15-12(19)10(17)11(18)13(25-15)14(20)21/h7-13,15-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
NPGOQNNHIRERJL-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)OCC(C)OCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O10

>  <Major_Isotope_Mass>
368.168247

>  <ALogP>
-2.836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01893

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 10.3923 -2.25 0.0 0
M  V30 17 O 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 3.8971 0.0 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@h@@HIrVkAsuInV[WoV]aJZjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Msu~@M]|Msu~O}]|

>  <Molecule Name>
BTM01894

>  <Molecule Name 2>
BTM01894

>  <InChI>
InChI=1S/C15H28O10/c1-7(16)4-23-8(2)5-22-6-9(3)24-15-12(19)10(17)11(18)13(25-15)14(20)21/h7-13,15-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
MRPKZCFUHMGBAH-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OCC(C)OCC(C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O10

>  <Major_Isotope_Mass>
368.168247

>  <ALogP>
-2.836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01894

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 O 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaAr@HHpPQo@BLddNbrbrTVjjjj`@@ !BmGos^}\Bb@KW_]\B_c?W_]_|uwu~@M\BuwwW?Gx@uwt

>  <Molecule Name>
BTM01895

>  <Molecule Name 2>
BTM01895

>  <InChI>
InChI=1S/C9H20O7S/c1-7(10)4-14-5-8(2)15-6-9(3)16-17(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
KNUHUKNOXKGKSU-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)OCC(C)OCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O7S

>  <Major_Isotope_Mass>
272.092974

>  <ALogP>
-1.2401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01895

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaAr@HHpPVo@BLddNbrTVTVjjjj`@@ !BmGos^}_|bOsW_]_|_c?W_]_|uwwW?Gx?uwwW?Gx@uwt

>  <Molecule Name>
BTM01896

>  <Molecule Name 2>
BTM01896

>  <InChI>
InChI=1S/C9H20O7S/c1-7(10)4-15-8(2)5-14-6-9(3)16-17(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
VLQIWKACHJDVQI-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OCC(C)OCC(C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O7S

>  <Major_Isotope_Mass>
272.092974

>  <ALogP>
-1.2401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01896

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C9H20O4/c1-7(10)4-12-6-9(3)13-5-8(2)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LEQCJROTXBYLEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.1361

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIdThISUUUUTtu@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snC\}MKc_r]]|MswW_C\}_`@

>  <Molecule Name>
BTM01897

>  <Molecule Name 2>
BTM01897

>  <InChI>
InChI=1S/C16H26O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,7,10-13,15,17-19H,1,6,8H2,2-4H3,(H,20,21)

>  <InChiKey>
RAULGMXGBZYMCC-UHFFFAOYSA-N

>  <SMILES>
O(C(C=C)(CCC=C(C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
0.8245

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01897

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CDOSHBSSFJOMGT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C=C)(CCC=C(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3

>  <Precursor_InChIKey>
CDOSHBSSFJOMGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 22 C -5.1961 -3.4999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rBTgKUUUTAAU@@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGvH_Wx?b@H

>  <Molecule Name>
BTM01898

>  <Molecule Name 2>
BTM01898

>  <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

>  <InChiKey>
TZRSIUKJGIWYEN-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(C)=CC=C1C(C)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
0.6637

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01898

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RECUKUPTGUEGMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(C)=CC=C1C(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
RECUKUPTGUEGMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJI[Q]VhBBh@@ !BDITiWpJHOwx@_osW@h`@_kwW@GxBb@JH@Gz}b@

>  <Molecule Name>
BTM01899

>  <Molecule Name 2>
BTM01899

>  <InChI>
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

>  <InChiKey>
STFQFVOYWIOQOT-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(C)=CC=C1C(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
2.0731

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01899

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RECUKUPTGUEGMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(C)=CC=C1C(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
RECUKUPTGUEGMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PI@@@DBNIMKOHdfyYm_VuUUUUQEFjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM01900

>  <Molecule Name 2>
BTM01900

>  <InChI>
InChI=1S/C26H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)33-18-19-34-26-23(30)21(28)22(29)24(35-26)25(31)32/h21-24,26,28-30H,2-19H2,1H3,(H,31,32)

>  <InChiKey>
XIGWDIHGVSOZPH-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(OCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O9

>  <Major_Isotope_Mass>
504.329833

>  <ALogP>
-6.4068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01900

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(OCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

>  <Precursor_InChIKey>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
328.2977

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 14.7224 1.0 0.0 0
M  V30 11 C 13.8564 -0.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@r@HHpSd`AFRRGIJYIIIIIIIKUTuUUUUT@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]]|uwwW_M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM01901

>  <Molecule Name 2>
BTM01901

>  <InChI>
InChI=1S/C20H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)25-18-19-26-27(22,23)24/h2-19H2,1H3,(H,22,23,24)

>  <InChiKey>
OHJGENVIRZQYLL-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(OCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H40O6S

>  <Major_Isotope_Mass>
408.25456

>  <ALogP>
-4.8109

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01901

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(OCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

>  <Precursor_InChIKey>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
328.2977

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ}|ISUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwOWx@

>  <Molecule Name>
BTM01902

>  <Molecule Name 2>
BTM01902

>  <InChI>
InChI=1S/C12H22O7/c1-5(2)4-6(3)18-12-9(15)7(13)8(14)10(19-12)11(16)17/h5-10,12-15H,4H2,1-3H3,(H,16,17)

>  <InChiKey>
HEZKKXXTBTXSBU-UHFFFAOYSA-N

>  <SMILES>
CC(CC(C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-1.2756

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01902

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVYWICLMDOOCFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC(C)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

>  <Precursor_InChIKey>
WVYWICLMDOOCFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPzKQZjjbj@@ !Bu@^KA?A|mwsp?_A|_g?p?_A|_g|

>  <Molecule Name>
BTM01903

>  <Molecule Name 2>
BTM01903

>  <InChI>
InChI=1S/C6H14O4S/c1-5(2)4-6(3)10-11(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9)

>  <InChiKey>
IYXJPNSYNXGMKM-UHFFFAOYSA-N

>  <SMILES>
CC(CC(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O4S

>  <Major_Isotope_Mass>
182.06128

>  <ALogP>
0.3203

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01903

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVYWICLMDOOCFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC(C)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

>  <Precursor_InChIKey>
WVYWICLMDOOCFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkQR[efu{zDijjjjjj`@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKusnt`B}Kl

>  <Molecule Name>
BTM01904

>  <Molecule Name 2>
BTM01904

>  <InChI>
InChI=1S/C12H22O8/c1-5(4-12(2,3)18)19-11-8(15)6(13)7(14)9(20-11)10(16)17/h5-9,11,13-15,18H,4H2,1-3H3,(H,16,17)

>  <InChiKey>
KIZYKPVERLGPRW-UHFFFAOYSA-N

>  <SMILES>
O(C(CC(C)(C)O)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-1.7147

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01904

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(C)(C)O)C

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

>  <Precursor_InChIKey>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 4.6471 1.299 0.0 0
M  V30 17 C 3.1471 1.299 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 O 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkIrJZIQSIZSFBTuUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_Gx@Mst

>  <Molecule Name>
BTM01905

>  <Molecule Name 2>
BTM01905

>  <InChI>
InChI=1S/C12H22O8/c1-5(13)4-12(2,3)20-11-8(16)6(14)7(15)9(19-11)10(17)18/h5-9,11,13-16H,4H2,1-3H3,(H,17,18)

>  <InChiKey>
XIYUVPSPJJJPLQ-UHFFFAOYSA-N

>  <SMILES>
OC(CC(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-1.7147

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01905

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(C)(C)O)C

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

>  <Precursor_InChIKey>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 0.4999 -1.366 0.0 0
M  V30 11 C -0.866 -0.9999 0.0 0
M  V30 12 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBd@cIIChmHmUUTUP@ !Bu@^KA?A|mwsp?_A|_g?p?XlG|GsTAp

>  <Molecule Name>
BTM01906

>  <Molecule Name 2>
BTM01906

>  <InChI>
InChI=1S/C6H14O5S/c1-5(4-6(2,3)7)11-12(8,9)10/h5,7H,4H2,1-3H3,(H,8,9,10)

>  <InChiKey>
IJXHUZORTGIUGX-UHFFFAOYSA-N

>  <SMILES>
O(C(CC(C)(C)O)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-0.1188

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01906

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC(C)(C)O)C

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3

>  <Precursor_InChIKey>
SVTBMSDMJJWYQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17 CFG=2
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ~jISUUUUSTBGh !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM01907

>  <Molecule Name 2>
BTM01907

>  <InChI>
InChI=1S/C12H20O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h3-4,7-10,12-15H,2,5-6H2,1H3,(H,16,17)/b4-3+

>  <InChiKey>
HYZONKOIBKYMPI-ONEGZZNKSA-N

>  <SMILES>
C(CC=CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-2.1503

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01907

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFLHIIWVXFIJGU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC=CCC)O

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3

>  <Precursor_InChIKey>
UFLHIIWVXFIJGU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9 CFG=2
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyIIZjZBN` !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM01908

>  <Molecule Name 2>
BTM01908

>  <InChI>
InChI=1S/C6H12O4S/c1-2-3-4-5-6-10-11(7,8)9/h3-4H,2,5-6H2,1H3,(H,7,8,9)/b4-3+

>  <InChiKey>
MYONIAZVXUKFDZ-ONEGZZNKSA-N

>  <SMILES>
C(CC=CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O4S

>  <Major_Isotope_Mass>
180.04563

>  <ALogP>
-0.5544

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01908

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFLHIIWVXFIJGU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC=CCC)O

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3

>  <Precursor_InChIKey>
UFLHIIWVXFIJGU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 -0.7499 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 O 22.0836 1.5 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0
M  V30 5 O 19.4855 0.0 0.0 0
M  V30 6 C 20.7846 -2.2499 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 22.0836 -2.9999 0.0 0
M  V30 9 C 19.4855 -2.9999 0.0 0
M  V30 10 O 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 O 19.4855 -4.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 O 16.8874 -2.9999 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 O 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 O 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@h@@HIrVk^SUInV[WuUUTRfjjjjjjjj@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM01909

>  <Molecule Name 2>
BTM01909

>  <InChI>
InChI=1S/C16H30O10/c1-2-3-4-22-5-6-23-7-8-24-9-10-25-16-13(19)11(17)12(18)14(26-16)15(20)21/h11-14,16-19H,2-10H2,1H3,(H,20,21)

>  <InChiKey>
ATJODJNEGFDRRS-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O10

>  <Major_Isotope_Mass>
382.183897

>  <ALogP>
-3.0108

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01909

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
COBPKKZHLDDMTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCCC

>  <Precursor_InChI>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
COBPKKZHLDDMTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 -0.5 0.0 0
M  V30 2 O 11.6243 -1.366 0.0 0
M  V30 3 O 12.6243 0.366 0.0 0
M  V30 4 O 11.2583 0.0 0.0 0
M  V30 5 O 12.9903 -0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 O 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqAr@HHpSbk@BLddNRRRRRRuUUUU@@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01910

>  <Molecule Name 2>
BTM01910

>  <InChI>
InChI=1S/C10H22O7S/c1-2-3-4-14-5-6-15-7-8-16-9-10-17-18(11,12)13/h2-10H2,1H3,(H,11,12,13)

>  <InChiKey>
IUDSTHHZFIHXLI-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O7S

>  <Major_Isotope_Mass>
286.108624

>  <ALogP>
-1.4149

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01910

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
COBPKKZHLDDMTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCCOCCOCCCC

>  <Precursor_InChI>
InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3

>  <Precursor_InChIKey>
COBPKKZHLDDMTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVkAJdwKMkzjbTuUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM01911

>  <Molecule Name 2>
BTM01911

>  <InChI>
InChI=1S/C12H22O9/c13-3-1-4-19-5-2-6-20-12-9(16)7(14)8(15)10(21-12)11(17)18/h7-10,12-16H,1-6H2,(H,17,18)

>  <InChiKey>
SXFKDFTXBLTTCW-UHFFFAOYSA-N

>  <SMILES>
O(CCCOCCCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-3.249

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01911

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZXQTJUDPRGNJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCOCCCO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2

>  <Precursor_InChIKey>
SZXQTJUDPRGNJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBDpBLddNRRRVjjj@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}c

>  <Molecule Name>
BTM01912

>  <Molecule Name 2>
BTM01912

>  <InChI>
InChI=1S/C6H14O6S/c7-3-1-4-11-5-2-6-12-13(8,9)10/h7H,1-6H2,(H,8,9,10)

>  <InChiKey>
FRHZQCPHICVFLY-UHFFFAOYSA-N

>  <SMILES>
O(CCCOCCCO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.6531

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01912

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZXQTJUDPRGNJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCOCCCO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2

>  <Precursor_InChIKey>
SZXQTJUDPRGNJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.1961 1.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}[{BTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_M?IMswW_C\}_`@

>  <Molecule Name>
BTM01913

>  <Molecule Name 2>
BTM01913

>  <InChI>
InChI=1S/C16H30O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h9-13,15,17-19H,5-8H2,1-4H3,(H,20,21)

>  <InChiKey>
SLDCVOFJFZIOAQ-UHFFFAOYSA-N

>  <SMILES>
CCC(CCCC(C)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-1.391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01913

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLHQZZUEERVIGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(CCCC(C)C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

>  <Precursor_InChIKey>
DLHQZZUEERVIGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C 2.598 -2.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 9 13
M  V30 20 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle`r@LTUxLT`BDifUY{yD[SjB`jJfb@@ !BupJH@m^}_`A~@Hb}upKW?Hc|_c~H?Gx@_`BHoXb}u?rH?H`B

>  <Molecule Name>
BTM01914

>  <Molecule Name 2>
BTM01914

>  <InChI>
InChI=1S/C11H13NO6S/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-5-3-1-2-4-12-5/h1-4,6-9,11,13-15H,(H,16,17)

>  <InChiKey>
UQJREOJQSMNBFZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=N1)SC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO6S

>  <Major_Isotope_Mass>
287.046358

>  <ALogP>
-0.2929

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01914

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHMDPDGBKYUEMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=N1)S

>  <Precursor_InChI>
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

>  <Precursor_InChIKey>
WHMDPDGBKYUEMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
111.0142

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 2.4999 0.0 0
M  V30 2 S 6.9282 1.4999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 N 8.6602 2.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 C 8.6602 4.4999 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 9.5262 3.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 O 9.5262 1.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Hq@BR]vwjmfl@Q@HrQJIIQYSSYIQRpVj``hfZjZf@@@ !BbOsW?Ha}uwu~@H`Bu?sW?Ha}_`A~@Hc|bOsW?Gx@bGu~@Hc|u?rH_]^}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM01915

>  <Molecule Name 2>
BTM01915

>  <InChI>
InChI=1S/C15H20N4O6S2/c16-9(15(24)25)4-5-11(20)19-10(14(23)18-7-13(21)22)8-26-27-12-3-1-2-6-17-12/h1-3,6,9-10H,4-5,7-8,16H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
XTSNAGYAYPYTQP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=N1)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N4O6S2

>  <Major_Isotope_Mass>
416.082426

>  <ALogP>
-1.0081

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01915

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHMDPDGBKYUEMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=N1)S

>  <Precursor_InChI>
InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

>  <Precursor_InChIKey>
WHMDPDGBKYUEMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
111.0142

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 -6.0 0.0 0
M  V30 2 C 6.0621 -5.0 0.0 0
M  V30 3 O 6.9282 -4.5 0.0 0
M  V30 4 C 5.1961 -4.5 0.0 0
M  V30 5 O 5.1961 -3.5 0.0 0
M  V30 6 C 4.3301 -5.0 0.0 0
M  V30 7 C 4.3301 -3.0 0.0 0
M  V30 8 O 4.3301 -6.0 0.0 0
M  V30 9 C 3.4641 -4.4999 0.0 0
M  V30 10 O 4.3301 -2.0 0.0 0
M  V30 11 C 3.4641 -3.5 0.0 0
M  V30 12 O 2.598 -4.9999 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 O 2.598 -3.0 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 1.732 -2.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 3 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}mkbTuUUUUuUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}_`CW_Gx?MstwO]]|Mst

>  <Molecule Name>
BTM01916

>  <Molecule Name 2>
BTM01916

>  <InChI>
InChI=1S/C16H26O7/c1-4-7-8-9(5-2)10(6-3)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,9-14,16-19H,4-5,7-8H2,1-2H3,(H,20,21)

>  <InChiKey>
BAWRBUFSQQRBOT-UHFFFAOYSA-N

>  <SMILES>
C#CC(C(CCCC)CC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-2.2024

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01916

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUUQUEAUUPYEKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C#CC(C(CCCC)CC)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3

>  <Precursor_InChIKey>
CUUQUEAUUPYEKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -3.0 0.0 0
M  V30 2 O 3.3301 -3.0 0.0 0
M  V30 3 O 5.3301 -3.0 0.0 0
M  V30 4 O 4.3301 -1.9999 0.0 0
M  V30 5 O 4.3301 -4.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 1.732 -2.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 3 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPzISIYZjzj`@ !BmGos^xc|u?rH_Wx?bOq~Oxa}_`BH?Hc|bGvH?@

>  <Molecule Name>
BTM01917

>  <Molecule Name 2>
BTM01917

>  <InChI>
InChI=1S/C10H18O4S/c1-4-7-8-9(5-2)10(6-3)14-15(11,12)13/h3,9-10H,4-5,7-8H2,1-2H3,(H,11,12,13)

>  <InChiKey>
JXUROKCWDTYBOQ-UHFFFAOYSA-N

>  <SMILES>
C#CC(C(CCCC)CC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
-0.6065

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01917

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUUQUEAUUPYEKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C#CC(C(CCCC)CC)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3

>  <Precursor_InChIKey>
CUUQUEAUUPYEKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 N 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 1.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 12.9903 0.0 0.0 0
M  V30 11 O 10.3923 1.5 0.0 0
M  V30 12 N 12.1243 1.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 12.9903 1.0 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 C 12.1243 2.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 12.9903 3.0 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 O 13.8564 2.5 0.0 0
M  V30 23 O 12.9903 4.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 N 15.5884 -1.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 O 17.3205 -0.5 0.0 0
M  V30 29 O 16.4544 1.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lFH@JMAeKJfmc`@cIDeEDhmLldeDh]DUUUTtuUSUSU@@@ !BbGwW_Xc|u?rH_Wx@uwu~@Hc|u?rH?M_|_`BH_Wx@uwvH?H`Bu?rH_Xb}_`CW_Wx?bOsW?Gx@bGwW_]_|uwt

>  <Molecule Name>
BTM01918

>  <Molecule Name 2>
BTM01918

>  <InChI>
InChI=1S/C22H41N3O6S/c1-3-4-5-6-7-8-9-10-16(2)14-32-15-18(21(29)24-13-20(27)28)25-19(26)12-11-17(23)22(30)31/h16-18H,3-15,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
CVUWZNKKSRZMNT-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCCC)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41N3O6S

>  <Major_Isotope_Mass>
475.271607

>  <ALogP>
-4.2302

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01918

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTWBFGUVCAVDFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
ICC(CCCCCCCCC)C

>  <Precursor_InChI>
InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3

>  <Precursor_InChIKey>
RTWBFGUVCAVDFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.1

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 O 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 O 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAX@@HIrVk^ST^wiMrsZ~jjjjjISUUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01919

>  <Molecule Name 2>
BTM01919

>  <InChI>
InChI=1S/C18H34O13/c19-1-2-25-3-4-26-5-6-27-7-8-28-9-10-29-11-12-30-18-15(22)13(20)14(21)16(31-18)17(23)24/h13-16,18-22H,1-12H2,(H,23,24)

>  <InChiKey>
ANIDODHHAXXDRO-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCO)CCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O13

>  <Major_Isotope_Mass>
458.199941

>  <ALogP>
-3.1966

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01919

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IIRDTKBZINWQAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCO)CCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2

>  <Precursor_InChIKey>
IIRDTKBZINWQAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
282.1678

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.9422 -0.6594 0.0 0
M  V30 2 C 15.2731 0.0837 0.0 0
M  V30 3 O 15.5821 1.0347 0.0 0
M  V30 4 C 14.2949 -0.1241 0.0 0
M  V30 5 O 13.6258 0.6189 0.0 0
M  V30 6 C 13.9859 -1.0752 0.0 0
M  V30 7 C 12.6477 0.411 0.0 0
M  V30 8 O 14.6551 -1.8183 0.0 0
M  V30 9 C 13.0078 -1.2831 0.0 0
M  V30 10 O 11.9785 1.1542 0.0 0
M  V30 11 C 12.3386 -0.5399 0.0 0
M  V30 12 O 12.6988 -2.2341 0.0 0
M  V30 13 C 11.0004 0.9462 0.0 0 CFG=2
M  V30 14 O 11.3605 -0.7479 0.0 0
M  V30 15 C 10.6914 -0.0047 0.0 0
M  V30 16 C 10.3313 1.6894 0.0 0
M  V30 17 C 9.7132 -0.2126 0.0 0
M  V30 18 C 9.3531 1.4815 0.0 0
M  V30 19 C 9.4042 -1.1637 0.0 0
M  V30 20 C 9.0441 0.5304 0.0 0 CFG=2
M  V30 21 C 8.4261 -1.3716 0.0 0
M  V30 22 C 8.0659 0.3225 0.0 0 CFG=2
M  V30 23 C 8.375 1.2736 0.0 0
M  V30 24 C 7.7569 -0.6284 0.0 0 CFG=2
M  V30 25 C 7.3968 1.0657 0.0 0
M  V30 26 C 6.7788 -0.8364 0.0 0 CFG=1
M  V30 27 C 6.4187 0.8577 0.0 0
M  V30 28 C 6.1096 -0.0932 0.0 0 CFG=2
M  V30 29 C 6.2788 -1.7024 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 31 C 5.3665 0.5758 0.0 0
M  V30 32 C 5.3006 -1.4945 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0 CFG=1
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 4.3301 1.0 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.866 1.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 33 30
M  V30 33 1 33 34
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 9 11
M  V30 41 1 18 20
M  V30 42 1 22 24
M  V30 43 1 27 28
M  V30 44 1 30 32 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 13 20 22 24 26 28 30 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPN@@@DBNIMKLbfbTTrVfRfTRrTtRLVR`bdVUWRvuwsUUUUUMUUUUUUUUBFKIUKiSSYWHF@@ !Besu~Wy\B_d@WOU_|oe}W@gy@EsvWoY\BepIWOWx@YpIWPi\}_`CW@i]B?dA~@Gz`YtKW@gz`KzToFcG@psaedN}fmHQedN}fYYCoYkRD

>  <Molecule Name>
BTM01920

>  <Molecule Name 2>
BTM01920

>  <InChI>
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21+,22+,23-,24+,25+,26?,27?,28?,29?,31?,32+,33-/m1/s1

>  <InChiKey>
IJLBJBCDNYOWPJ-XWZCAADDSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OC5OC(C(C(C5O)O)O)C(O)=O)=CC3)C)CC1)CC[C@@H]2[C@@H](CCCC(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H54O7

>  <Major_Isotope_Mass>
562.386954

>  <ALogP>
-0.0899

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01920

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2[C@@H](CCCC(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <Precursor_InChIKey>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

>  <Precursor_Major_Isotope_Mass>
386.3548

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.9715 0.6165 0.0 0
M  V30 2 O 17.8568 -0.3871 0.0 0
M  V30 3 O 20.0862 1.6202 0.0 0
M  V30 4 O 17.9678 1.7313 0.0 0
M  V30 5 O 19.9752 -0.4981 0.0 0
M  V30 6 C 16.5006 1.4194 0.0 0 CFG=2
M  V30 7 C 16.0371 -0.0071 0.0 0
M  V30 8 C 15.4969 2.5341 0.0 0
M  V30 9 C 14.5699 -0.319 0.0 0
M  V30 10 C 14.0297 2.2222 0.0 0
M  V30 11 C 14.1063 -1.7455 0.0 0
M  V30 12 C 13.5662 0.7957 0.0 0 CFG=2
M  V30 13 C 12.6391 -2.0574 0.0 0
M  V30 14 C 12.0989 0.4838 0.0 0 CFG=2
M  V30 15 C 12.5625 1.9104 0.0 0
M  V30 16 C 11.6354 -0.9427 0.0 0 CFG=2
M  V30 17 C 11.0952 1.5985 0.0 0
M  V30 18 C 10.1682 -1.2546 0.0 0 CFG=1
M  V30 19 C 9.628 1.2866 0.0 0
M  V30 20 C 9.1645 -0.1398 0.0 0 CFG=2
M  V30 21 C 9.4182 -2.5536 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 23 C 8.0498 0.8638 0.0 0
M  V30 24 C 7.951 -2.2417 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0 CFG=1
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 6.4951 1.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 1.299 1.5 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 10 12
M  V30 33 1 14 16
M  V30 34 1 19 20
M  V30 35 1 22 24 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 12 14 16 18 20 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PBH@HDLB@@cIIChdieDleMDcEdiIiYxeeUtmUTuUUUUUUUPeBtUb|TTrURF`@ !BeT|_Egy@rCvW@e\}_`Ag@e]Besu~@M\BetK~PGx@_jAgPm\B_j@oiR|ZL\CCNFVP{vZtaFVP{vYedN}fmHP

>  <Molecule Name>
BTM01921

>  <Molecule Name 2>
BTM01921

>  <InChI>
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <InChiKey>
BHYOQNUELFTYRT-DPAQBDIFSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC3)C)CC1)CC[C@@H]2[C@@H](CCCC(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H46O4S

>  <Major_Isotope_Mass>
466.311681

>  <ALogP>
1.506

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01921

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2[C@@H](CCCC(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

>  <Precursor_InChIKey>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

>  <Precursor_Major_Isotope_Mass>
386.3548

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 O 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAJ@LLeir\ejBHRUUUYYmgtZjjjjjfh@@ !BrKuH@lb}R@KHoT`BrKuH@lb}R@J~@L`}ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM01922

>  <Molecule Name 2>
BTM01922

>  <InChI>
InChI=1S/C12H21ClO9/c13-1-2-19-3-4-20-5-6-21-12-9(16)7(14)8(15)10(22-12)11(17)18/h7-10,12,14-16H,1-6H2,(H,17,18)

>  <InChiKey>
TZOYMRANBCUMJZ-UHFFFAOYSA-N

>  <SMILES>
ClCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21ClO9

>  <Major_Isotope_Mass>
344.08741

>  <ALogP>
-1.5993

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01922

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2

>  <Precursor_InChIKey>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0553

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 O 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 S 0.0 -0.5 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglFPLZ]NpbEBDeUUVjjjiX@@ !B_qM?KG|S_rq?Dw|l_qM?KG|S_rr{lObp_qL

>  <Molecule Name>
BTM01923

>  <Molecule Name 2>
BTM01923

>  <InChI>
InChI=1S/C6H13ClO6S/c7-1-2-11-3-4-12-5-6-13-14(8,9)10/h1-6H2,(H,8,9,10)

>  <InChiKey>
RBIJWUKWONPBNT-UHFFFAOYSA-N

>  <SMILES>
ClCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H13ClO6S

>  <Major_Isotope_Mass>
248.012137

>  <ALogP>
-0.0034

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01923

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2

>  <Precursor_InChIKey>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0553

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 O 5.1961 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 N 10.3923 1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 11.2583 1.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 10.3923 2.5 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 11.2583 3.0 0.0 0
M  V30 19 O 2.598 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 O 12.1243 2.5 0.0 0
M  V30 22 O 11.2583 4.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 N 13.8564 -1.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgqJ@JJ{rQdejoYpAFRIJIJISKIIQJGQUUTtuUSUSP@@ !Bu?rH?M]}bGwW?Gx?bOsW_Xa}uwvH_Wx?upI~Ox`BuwwW_Xa}upKW@gx?b@I~@M]}bGu~O}_|bOp

>  <Molecule Name>
BTM01924

>  <Molecule Name 2>
BTM01924

>  <InChI>
InChI=1S/C16H29N3O9S/c17-11(16(25)26)1-2-13(21)19-12(15(24)18-9-14(22)23)10-29-8-7-28-6-5-27-4-3-20/h11-12,20H,1-10,17H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

>  <InChiKey>
ZBJYHJHEKCIMCS-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29N3O9S

>  <Major_Isotope_Mass>
439.162451

>  <ALogP>
-3.365

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01924

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C6H13ClO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-6H2

>  <Precursor_InChIKey>
KECMLGZOQMJIBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0553

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 1.5 0.0 0
M  V30 2 C 2.598 2.25 0.0 0
M  V30 3 O 2.598 3.75 0.0 0
M  V30 4 C 1.299 1.5 0.0 0
M  V30 5 C 3.8971 4.5 0.0 0
M  V30 6 O 1.299 0.0 0.0 0
M  V30 7 C -0.2009 1.4999 0.0 0
M  V30 8 C 0.549 2.799 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 O -1.299 -4.5 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.75 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAH@@HiHpXisdTRdqbTTrbmyjjjjjZ`@@ !B_dBW@d`BUswHo[Ox]OaH@kx@rCuH@gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM01925

>  <Molecule Name 2>
BTM01925

>  <InChI>
InChI=1S/C11H18O9/c1-11(2,10(17)18-3)20-9-6(14)4(12)5(13)7(19-9)8(15)16/h4-7,9,12-14H,1-3H3,(H,15,16)

>  <InChiKey>
NQXGVRJDANDQLI-UHFFFAOYSA-N

>  <SMILES>
O=C(OC)C(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O9

>  <Major_Isotope_Mass>
294.095082

>  <ALogP>
-1.4997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01925

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYVQFUJDGOBPQI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OC)C(O)(C)C

>  <Precursor_InChI>
InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3

>  <Precursor_InChIKey>
XYVQFUJDGOBPQI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=2
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=1
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 18 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZONISUUUUUUTarc@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_c|wO]]|_c|wO]]|

>  <Molecule Name>
BTM01926

>  <Molecule Name 2>
BTM01926

>  <InChI>
InChI=1S/C15H28O7/c1-4-5-8(2)6-9(3)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h8-13,15-18H,4-7H2,1-3H3,(H,19,20)/t8-,9+,10?,11?,12?,13?,15?/m1/s1

>  <InChiKey>
MOJQULOHAOWIMY-VSXPTCFASA-N

>  <SMILES>
O(C[C@H](C[C@@H](CCC)C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-1.7453

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01926

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVRFWRROUIDGQO-BDAKNGLRSA-N

>  <Precursor_SMILE>
OC[C@H](C[C@@H](CCC)C)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

>  <Precursor_InChIKey>
HVRFWRROUIDGQO-BDAKNGLRSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 8
M  V30 10 1 10 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyQZKKUUURLi`@ !BbscTNOA}mwwp_OA}|Oq~_?A}|Gq~_?A}|Gp

>  <Molecule Name>
BTM01927

>  <Molecule Name 2>
BTM01927

>  <InChI>
InChI=1S/C9H20O4S/c1-4-5-8(2)6-9(3)7-13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)/t8-,9+/m1/s1

>  <InChiKey>
QNPYDCYIIYTYPO-BDAKNGLRSA-N

>  <SMILES>
O(C[C@H](C[C@@H](CCC)C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
-0.1494

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01927

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVRFWRROUIDGQO-BDAKNGLRSA-N

>  <Precursor_SMILE>
OC[C@H](C[C@@H](CCC)C)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-4-5-8(2)6-9(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

>  <Precursor_InChIKey>
HVRFWRROUIDGQO-BDAKNGLRSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 6.9282 1.5 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 12 16
M  V30 24 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HXhNRuRYVUf[UguyKVijjBhFb@PI@ !Bb@I~@Ha}u?q~O{^}_hBH_]\BbOrw?Gx?bOsWoWz@_`BH_Xa}_c?W@m_|b@H

>  <Molecule Name>
BTM01928

>  <Molecule Name 2>
BTM01928

>  <InChI>
InChI=1S/C15H16O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-7,10-13,15,17-19H,(H,20,21)/b7-6+

>  <InChiKey>
OLQFUCUMPWIDSC-VOTSOKGWSA-N

>  <SMILES>
C=1(/C=C/C(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O8

>  <Major_Isotope_Mass>
324.084517

>  <ALogP>
-0.0067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01928

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <Precursor_SMILE>
C=1(/C=C/C(O)=O)C=CC=CC1

>  <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

>  <Precursor_InChIKey>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <Precursor_Major_Isotope_Mass>
148.0524

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~L@D@YrJIIJJEJwZff@@BB` !B_g?po[^}|Grw_OB}m{u~_?A|m{q~_{^}m{u~_p

>  <Molecule Name>
BTM01929

>  <Molecule Name 2>
BTM01929

>  <InChI>
InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+

>  <InChiKey>
YAADMLWHGMUGQL-VOTSOKGWSA-N

>  <SMILES>
C=1(/C=C/C(=O)NCC(O)=O)C=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO3

>  <Major_Isotope_Mass>
205.073893

>  <ALogP>
0.9589

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01929

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <Precursor_SMILE>
C=1(/C=C/C(O)=O)C=CC=CC1

>  <Precursor_InChI>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

>  <Precursor_InChIKey>
WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <Precursor_Major_Isotope_Mass>
148.0524

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 5.1961 -1.4999 0.0 0
M  V30 21 O 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@h@@HIrVkAJMInV[WoYv\Rfjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|_c|wO]]|Msu~@M]|Mst

>  <Molecule Name>
BTM01930

>  <Molecule Name 2>
BTM01930

>  <InChI>
InChI=1S/C16H30O10/c1-8(5-22-4)23-6-9(2)24-7-10(3)25-16-13(19)11(17)12(18)14(26-16)15(20)21/h8-14,16-19H,5-7H2,1-4H3,(H,20,21)

>  <InChiKey>
ZQPACJACAYRNPH-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)COC(C)COC(C)COC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O10

>  <Major_Isotope_Mass>
382.183897

>  <ALogP>
-2.4275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01930

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPFDGTFXAVIVTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)COC(C)COC

>  <Precursor_InChI>
InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3

>  <Precursor_InChIKey>
HPFDGTFXAVIVTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 5.1961 -1.4999 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqAr@HHpPQ``BLddNbrbrbruUUUU@@@ !BmGos^x`BupJH_X`B_c~H_Xc|bGu~@H`BbGvH@gx?bGvH@`

>  <Molecule Name>
BTM01931

>  <Molecule Name 2>
BTM01931

>  <InChI>
InChI=1S/C10H22O7S/c1-8(5-14-4)15-6-9(2)16-7-10(3)17-18(11,12)13/h8-10H,5-7H2,1-4H3,(H,11,12,13)

>  <InChiKey>
QEBWUGFAOPOHIS-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)COC(C)COC(C)COC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O7S

>  <Major_Isotope_Mass>
286.108624

>  <ALogP>
-0.8316

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01931

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPFDGTFXAVIVTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)COC(C)COC

>  <Precursor_InChI>
InChI=1S/C10H22O4/c1-8(11)5-13-10(3)7-14-9(2)6-12-4/h8-11H,5-7H2,1-4H3

>  <Precursor_InChIKey>
HPFDGTFXAVIVTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.1518

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9904 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.8432 2.799 0.0 0
M  V30 17 C 10.5932 1.4999 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 C 6.4952 4.5 0.0 0
M  V30 20 C 6.4952 6.0 0.0 0
M  V30 21 C 5.1961 6.75 0.0 0
M  V30 22 C 7.7942 6.75 0.0 0
M  V30 23 C 5.1961 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIbeDISUUUUUUS@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwp

>  <Molecule Name>
BTM01932

>  <Molecule Name 2>
BTM01932

>  <InChI>
InChI=1S/C16H28O7/c1-5-9(2)7-6-8-16(3,4)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)

>  <InChiKey>
GOTXEFNJFPMUMN-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(C=C)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.4468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01932

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSNQECSCDATQEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(C=C)C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3

>  <Precursor_InChIKey>
XSNQECSCDATQEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkArJZIQSIZZIHiBTdkUUUTDDUP@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|usu~@E_|usuW?@

>  <Molecule Name>
BTM01933

>  <Molecule Name 2>
BTM01933

>  <InChI>
InChI=1S/C16H22O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h5-7,11-14,16-19H,3-4H2,1-2H3,(H,20,21)

>  <InChiKey>
XGIGSEHNTZVLNA-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1)CCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O8

>  <Major_Isotope_Mass>
342.131468

>  <ALogP>
-0.4587

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01933

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXIKRTCSSLJURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)CCC)OC

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

>  <Precursor_InChIKey>
PXIKRTCSSLJURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChhdbdhruAAEP@@ !BOrfUXGy?|GrwoWy?m{spo[^}m{wp_K^|m{vw_K^}

>  <Molecule Name>
BTM01934

>  <Molecule Name 2>
BTM01934

>  <InChI>
InChI=1S/C10H14O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h5-7H,3-4H2,1-2H3,(H,11,12,13)

>  <InChiKey>
RQMXWOJAIFSUML-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1)CCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O5S

>  <Major_Isotope_Mass>
246.056195

>  <ALogP>
0.9507

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01934

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXIKRTCSSLJURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)CCC)OC

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3

>  <Precursor_InChIKey>
PXIKRTCSSLJURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 11.25 0.0 0
M  V30 2 C 6.4951 10.5 0.0 0
M  V30 3 O 5.1961 11.2499 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 O 5.1961 8.25 0.0 0
M  V30 6 C 7.7942 8.25 0.0 0
M  V30 7 C 5.1961 6.75 0.0 0
M  V30 8 O 9.0932 9.0 0.0 0
M  V30 9 C 7.7942 6.75 0.0 0
M  V30 10 O 3.8971 6.0 0.0 0
M  V30 11 C 6.4951 6.0 0.0 0
M  V30 12 O 9.0932 6.0 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 C 2.598 3.75 0.0 0
M  V30 16 C 5.1961 3.7499 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0 CFG=2
M  V30 21 C 2.598 -0.75 0.0 0 CFG=2
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 1.299 -3.0 0.0 0
M  V30 27 C 3.8971 -3.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 C 1.299 -4.5 0.0 0
M  V30 30 C 3.8971 -4.5 0.0 0
M  V30 31 C 2.598 -5.25 0.0 0
M  V30 32 O 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 19
M  V30 20 1 21 20
M  V30 21 1 20 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 21 24 CFG=3
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPA@@@DBNIMKOdfyYm^uvYYwqEHdkgfjjjh@Jj``JACIEH@ !BRCuH?Gy_UswHw_x?R@J~wu_]rMuHwU\B_e}wO_y@ExIw`oy@UxJWo_y@oe}W`e^BUswHgY^}?a?^_p`C_e|

>  <Molecule Name>
BTM01935

>  <Molecule Name 2>
BTM01935

>  <InChI>
InChI=1S/C24H30O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,17-22,24-28H,3-4H2,1-2H3,(H,29,30)/t17-,18+,19?,20?,21?,22?,24?/m0/s1

>  <InChiKey>
OZVKZCJKXSPBOI-KOBMHOHSSA-N

>  <SMILES>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O8

>  <Major_Isotope_Mass>
446.194068

>  <ALogP>
0.4694

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01935

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_SMILE>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)O)CC

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

>  <Precursor_InChIKey>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 11.25 0.0 0
M  V30 2 C 6.4951 10.5 0.0 0
M  V30 3 O 5.1961 11.2499 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 O 5.1961 8.25 0.0 0
M  V30 6 C 7.7942 8.25 0.0 0
M  V30 7 C 5.1961 6.75 0.0 0
M  V30 8 O 9.0932 9.0 0.0 0
M  V30 9 C 7.7942 6.75 0.0 0
M  V30 10 O 3.8971 6.0 0.0 0
M  V30 11 C 6.4951 6.0 0.0 0
M  V30 12 O 9.0932 6.0 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 C 2.598 3.75 0.0 0
M  V30 16 C 5.1961 3.7499 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0 CFG=1
M  V30 21 C 2.598 -0.75 0.0 0 CFG=1
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 1.299 -3.0 0.0 0
M  V30 27 C 3.8971 -3.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 C 1.299 -4.5 0.0 0
M  V30 30 C 3.8971 -4.5 0.0 0
M  V30 31 C 2.598 -5.25 0.0 0
M  V30 32 O 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 19
M  V30 20 1 21 20
M  V30 21 1 20 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPA@@@DBNIMKOdfyYm^uvYYwqEHdkgfjjjh@Jj``JACJEP@ !BRCuH?Gy_UswHw_x?R@J~wu_]rMuHwU\B_e}wO_y@ExIw`oy@UxJWo_y@oe}W`e^BUswHgY^}?a?^_p`C_e|

>  <Molecule Name>
BTM01936

>  <Molecule Name 2>
BTM01936

>  <InChI>
InChI=1S/C24H30O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,17-22,24-28H,3-4H2,1-2H3,(H,29,30)/t17-,18+,19?,20?,21?,22?,24?/m1/s1

>  <InChiKey>
OZVKZCJKXSPBOI-MMWCNMPPSA-N

>  <SMILES>
[C@H]([C@H](C=1C=CC(=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)CC)(C3=CC=C(C=C3)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O8

>  <Major_Isotope_Mass>
446.194068

>  <ALogP>
0.4694

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01936

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_SMILE>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)O)CC

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

>  <Precursor_InChIKey>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 4.5 0.0 0
M  V30 2 O 3.9641 3.6339 0.0 0
M  V30 3 O 2.9641 5.366 0.0 0
M  V30 4 O 2.598 4.0 0.0 0
M  V30 5 O 4.3301 5.0 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=2
M  V30 13 C 1.732 -0.5 0.0 0 CFG=2
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 2.598 -2.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -2.9999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -3.5 0.0 0
M  V30 24 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 13 12
M  V30 13 1 12 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 13 16 CFG=3
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAR@HHpSh@cIIChdlhheEemIUVkT@EUPPDBMHr@@ !BgtgedOy_RHIWwPE?U?rWWS\CU?qWO[y_UxIHwU\}?dA~Wzc|UpJhOW@}\OsH_P

>  <Molecule Name>
BTM01937

>  <Molecule Name 2>
BTM01937

>  <InChI>
InChI=1S/C18H22O5S/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,17-19H,3-4H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1

>  <InChiKey>
PMUNXFDZOFHWAJ-ZWKOTPCHSA-N

>  <SMILES>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O5S

>  <Major_Isotope_Mass>
350.118795

>  <ALogP>
1.8788

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01937

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_SMILE>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)O)CC

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

>  <Precursor_InChIKey>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 4.5 0.0 0
M  V30 2 O 3.9641 3.6339 0.0 0
M  V30 3 O 2.9641 5.366 0.0 0
M  V30 4 O 2.598 4.0 0.0 0
M  V30 5 O 4.3301 5.0 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=1
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 2.598 -2.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -2.9999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -3.5 0.0 0
M  V30 24 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 13 12
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16 CFG=1
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAR@HHpSh@cIIChdlhheEemIUVkT@EUPPDBMPt@@ !Bri@`J_y_ewsHoWC|_e~hOW@}_e}Hw[y_ROqWOTc]RMuW?Kx_oe~WWS\C@W}WwP

>  <Molecule Name>
BTM01938

>  <Molecule Name 2>
BTM01938

>  <InChI>
InChI=1S/C18H22O5S/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,17-19H,3-4H2,1-2H3,(H,20,21,22)/t17-,18+/m1/s1

>  <InChiKey>
PMUNXFDZOFHWAJ-MSOLQXFVSA-N

>  <SMILES>
[C@H]([C@H](C=1C=CC(=CC1)OS(O)(=O)=O)CC)(C2=CC=C(C=C2)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O5S

>  <Major_Isotope_Mass>
350.118795

>  <ALogP>
1.8788

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01938

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_SMILE>
[C@H]([C@H](C=1C=CC(=CC1)O)CC)(C2=CC=C(C=C2)O)CC

>  <Precursor_InChI>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

>  <Precursor_InChIKey>
PBBGSZCBWVPOOL-HDICACEKSA-N

>  <Precursor_Major_Isotope_Mass>
270.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C 0.8386 -1.0446 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 19 C -1.1214 0.8848 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0
M  V30 21 C -2.5771 -0.7318 0.0 0
M  V30 22 C -2.9839 0.1816 0.0 0
M  V30 23 C -3.1649 -1.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 18 15
M  V30 18 1 15 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=3
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIhlXIT\mUUUUUTuXMGJJ@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dCRlDRKxt]@t[uHr@KTQBTPHAd

>  <Molecule Name>
BTM01939

>  <Molecule Name 2>
BTM01939

>  <InChI>
InChI=1S/C16H26O7/c1-7(2)9-5-6-16(4,8(9)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h8-13,15,17-19H,1,5-6H2,2-4H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,15?,16+/m0/s1

>  <InChiKey>
HUBAFVBCEQTGTI-ODSUTYSYSA-N

>  <SMILES>
C[C@H]1[C@H](CC[C@@]1(C)OC2OC(C(O)=O)C(C(C2O)O)O)C(=C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.1862

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01939

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRVPDCMGGOSDKG-IVZWLZJFSA-N

>  <Precursor_SMILE>
C[C@H]1[C@H](CC[C@@]1(C)O)C(=C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)9-5-6-10(4,11)8(9)3/h8-9,11H,1,5-6H2,2-4H3/t8-,9+,10+/m0/s1

>  <Precursor_InChIKey>
ZRVPDCMGGOSDKG-IVZWLZJFSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 N -3.6807 1.2024 0.0 0
M  V30 17 N -4.1807 0.3364 0.0 0
M  V30 18 C -3.7195 -1.3848 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 9 11
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyHp@IF|DBB\tyInV[YvDkpVjjjjVh@@ !Bcm|gD}AMFBrNw}AMIqOPSQ`lcm~Nwwx@xJWPS^CjKIcj[p

>  <Molecule Name>
BTM01940

>  <Molecule Name 2>
BTM01940

>  <InChI>
InChI=1S/C8H12N4O6/c1-2-9-10-11-12(2)7-5(15)3(13)4(14)6(18-7)8(16)17/h3-7,13-15H,1H3,(H,16,17)

>  <InChiKey>
KJTFGLBBOLYXNL-UHFFFAOYSA-N

>  <SMILES>
N1=NN(C(=N1)C)C2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12N4O6

>  <Major_Isotope_Mass>
260.075684

>  <ALogP>
-2.3032

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01940

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XZGLNCKSNVGDNX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=NNC(=N1)C

>  <Precursor_InChI>
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)

>  <Precursor_InChIKey>
XZGLNCKSNVGDNX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
84.04359

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 N 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 11.2583 -2.0 0.0 0
M  V30 11 N 9.5262 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 O 12.1243 -1.5 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 9.5262 -3.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 8.6602 -3.5 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 7.7942 -3.0 0.0 0
M  V30 22 O 8.6602 -4.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 N 14.7224 1.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 16.4544 0.0 0.0 0
M  V30 28 O 15.5884 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwpr@JJ{HqZkv@HrQIQIQJYYIJIPzHuUTtuUSUST@@ !Bb@KW@ha}uwvH@gx?upJH_]]}bGwW_Wx?bOq~O}_|bGvH_]]}b@JH@gx?upI~@Ha}uwu~Ox`BupKW_P

>  <Molecule Name>
BTM01941

>  <Molecule Name 2>
BTM01941

>  <InChI>
InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
XAAOGZMKEJNHLW-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37N3O6S

>  <Major_Isotope_Mass>
447.240307

>  <ALogP>
-4.9072

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01941

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZTEHOZMYMCEYRM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC)Cl

>  <Precursor_InChI>
InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3

>  <Precursor_InChIKey>
ZTEHOZMYMCEYRM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1331

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5144 1.1542 0.0 0
M  V30 2 C 7.5363 0.9462 0.0 0
M  V30 3 C 7.2273 -0.0047 0.0 0
M  V30 4 C 6.8672 1.6894 0.0 0
M  V30 5 C 6.2491 -0.2126 0.0 0 CFG=1
M  V30 6 C 5.889 1.4815 0.0 0
M  V30 7 C 5.58 0.5304 0.0 0 CFG=2
M  V30 8 C 5.9401 -1.1637 0.0 0
M  V30 9 C 4.6018 0.3225 0.0 0 CFG=2
M  V30 10 C 4.9109 1.2736 0.0 0
M  V30 11 C 4.962 -1.3716 0.0 0
M  V30 12 C 4.2928 -0.6284 0.0 0 CFG=1
M  V30 13 C 3.9327 1.0657 0.0 0
M  V30 14 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 15 C 2.9546 0.8577 0.0 0
M  V30 16 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 17 C 2.8147 -1.7024 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0 CFG=2
M  V30 19 C 1.9024 0.5758 0.0 0
M  V30 20 C 1.8365 -1.4945 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 7
M  V30 34 1 12 11 CFG=1
M  V30 35 1 15 16
M  V30 36 1 18 20
M  V30 37 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@Bfikgo`\bbRfbTJTtRJbTTrbhXTt\|brVNZjjjjjjjjijjnBHpaEiKIxhd@@ !Bu?sW_Wx@upKW@gx@uwwW@gx@upKWoWx@upKW?Gx@kzVozmF@DybeXI|frsnexI|fU@S_Idl{i^AeXFiogrZ_I`

>  <Molecule Name>
BTM01942

>  <Molecule Name 2>
BTM01942

>  <InChI>
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18?,19?,20?,21?,23?,24-,25-/m0/s1

>  <InChiKey>
CLQMBSSRTBUNDV-KWZQCUQESA-N

>  <SMILES>
[C@H]12[C@@]([C@@H]3[C@H]([C@H]4[C@](CC3)([C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C)CC1)(CCC(C2)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H38O8

>  <Major_Isotope_Mass>
466.256668

>  <ALogP>
-1.6268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01942

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NVKAWKQGWWIWPM-ABEVXSGRSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H]3[C@H]4[C@](CC[C@H]13)([C@@H](O)CC4)C)CC(CC2)=O)C

>  <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

>  <Precursor_InChIKey>
NVKAWKQGWWIWPM-ABEVXSGRSA-N

>  <Precursor_Major_Isotope_Mass>
290.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 O 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkw@X@@HIrVk^ST^tfyYm_UUUUQJZjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM01943

>  <Molecule Name 2>
BTM01943

>  <InChI>
InChI=1S/C17H32O12/c1-23-2-3-24-4-5-25-6-7-26-8-9-27-10-11-28-17-14(20)12(18)13(19)15(29-17)16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)

>  <InChiKey>
BDWBTFQTXPEDAN-UHFFFAOYSA-N

>  <SMILES>
COCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O12

>  <Major_Isotope_Mass>
428.189376

>  <ALogP>
-2.6572

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01943

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1572

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjeAJ@HHpSbkAr@HrRPyIIIIIIIZjjjjj`@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM01944

>  <Molecule Name 2>
BTM01944

>  <InChI>
InChI=1S/C11H24O9S/c1-15-2-3-16-4-5-17-6-7-18-8-9-19-10-11-20-21(12,13)14/h2-11H2,1H3,(H,12,13,14)

>  <InChiKey>
RIHMKNPKCNGNHK-UHFFFAOYSA-N

>  <SMILES>
COCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O9S

>  <Major_Isotope_Mass>
332.114103

>  <ALogP>
-1.0613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01944

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
SLNYBUIEAMRFSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1572

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 0.4999 -1.366 0.0 0
M  V30 21 C -0.866 -0.9999 0.0 0
M  V30 22 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ~stISUUUUUUT@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?bGwWoWx?bGuUKu|V

>  <Molecule Name>
BTM01945

>  <Molecule Name 2>
BTM01945

>  <InChI>
InChI=1S/C15H28O7/c1-8(7-15(2,3)4)5-6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h8-12,14,16-18H,5-7H2,1-4H3,(H,19,20)

>  <InChiKey>
NYUCPQRCHVFJPM-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC(C)(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-0.3706

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01945

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BODRLKRKPXBDBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC(C)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

>  <Precursor_InChIKey>
BODRLKRKPXBDBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0 CFG=1
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 0.4999 -1.366 0.0 0
M  V30 13 C -0.866 -0.9999 0.0 0
M  V30 14 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyJKRKUUUT\P@ !Bu@^KA?A|mwsp?_A||Owp_Gy?|Owp_MPGbp\

>  <Molecule Name>
BTM01946

>  <Molecule Name 2>
BTM01946

>  <InChI>
InChI=1S/C9H20O4S/c1-8(7-9(2,3)4)5-6-13-14(10,11)12/h8H,5-7H2,1-4H3,(H,10,11,12)

>  <InChiKey>
MXGNVYXTWBBXJC-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC(C)(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
1.2253

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01946

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BODRLKRKPXBDBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC(C)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

>  <Precursor_InChIKey>
BODRLKRKPXBDBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 1.0 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 Cl 11.2583 0.0 0.0 0
M  V30 6 S 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficps@AFkjvR}FBHIDTBLbbVRbTTvRTTlfjjfZjZfABB@ !B_c~H_]]}b@KW@m]}upKW_Wx@upKW@h`B_`CW_Wx@u?rH@m]}bGu~@Gx?u?q~@M]}

>  <Molecule Name>
BTM01947

>  <Molecule Name 2>
BTM01947

>  <InChI>
InChI=1S/C13H19Cl2N3O6S/c14-3-7(15)5-25-6-9(12(22)17-4-11(20)21)18-10(19)2-1-8(16)13(23)24/h3,8-9H,1-2,4-6,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)/b7-3-

>  <InChiKey>
MFDVASCOKJKODL-CLTKARDFSA-N

>  <SMILES>
Cl/C=C(\Cl)/CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19Cl2N3O6S

>  <Major_Isotope_Mass>
415.037162

>  <ALogP>
-1.5235

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01947

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIILBTHBHCLUER-IWQZZHSRSA-N

>  <Precursor_SMILE>
Cl/C=C(\Cl)/CCl

>  <Precursor_InChI>
InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2/b3-1-

>  <Precursor_InChIKey>
HIILBTHBHCLUER-IWQZZHSRSA-N

>  <Precursor_Major_Isotope_Mass>
143.93

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 0.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 Cl 10.3923 -0.5 0.0 0
M  V30 8 Cl 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespp`IVZYqZcfBHPDLbNQFQRIIFIQSYIQRrjjjfZjZf@@ !B|wbH?M_||wnH_]]}WqZH?Ha}_`BH?H`BupI~@Ha}_`BH@m_|bGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM01948

>  <Molecule Name 2>
BTM01948

>  <InChI>
InChI=1S/C13H20Cl3N3O6S/c14-5-13(16,6-15)26-4-8(11(23)18-3-10(21)22)19-9(20)2-1-7(17)12(24)25/h7-8H,1-6,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
IRNDMDHZPHZSJJ-UHFFFAOYSA-N

>  <SMILES>
ClCC(Cl)(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20Cl3N3O6S

>  <Major_Isotope_Mass>
451.013839

>  <ALogP>
-0.6006

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01948

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIILBTHBHCLUER-IWQZZHSRSA-N

>  <Precursor_SMILE>
Cl/C=C(\Cl)/CCl

>  <Precursor_InChI>
InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2/b3-1-

>  <Precursor_InChIKey>
HIILBTHBHCLUER-IWQZZHSRSA-N

>  <Precursor_Major_Isotope_Mass>
143.93

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 N 10.3923 1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 11.2583 1.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 10.3923 2.5 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 11.2583 3.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 O 12.1243 2.5 0.0 0
M  V30 22 O 11.2583 4.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 N 13.8564 -1.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 15.5884 -0.5 0.0 0
M  V30 28 O 14.7224 1.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 30 C 0.0 -1.5 0.0 0
M  V30 31 C 0.0 -2.5 0.0 0
M  V30 32 C 0.0 -3.5 0.0 0
M  V30 33 C 0.866 -4.0 0.0 0
M  V30 34 C 0.866 -5.0 0.0 0
M  V30 35 C 1.732 -5.5 0.0 0
M  V30 36 C 1.732 -6.5 0.0 0
M  V30 37 C 2.598 -7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 3 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\FH@JENiCBjem`@cIDeDeDieddheChbdddjjjZZjijijzj`@@ !Bu?rH?M]}bGwW?Gx?bOsW_]]}bGvH_Wx?u?rH?Hc|uwvH_Xa}u?q~Ox`BbOq~@M]}bGu~O}_|bOrH_Xa}bGvH?Ha}bOrH_X`B

>  <Molecule Name>
BTM01949

>  <Molecule Name 2>
BTM01949

>  <InChI>
InChI=1S/C27H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-21-23(26(34)29-20-25(32)33)30-24(31)18-17-22(28)27(35)36/h22-23H,2-6,9-21,28H2,1H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AREBOTXIZCMALA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC#CCCCCCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H47N3O6S

>  <Major_Isotope_Mass>
541.318557

>  <ALogP>
-5.056

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01949

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AYGAMBJIBKHEDO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC#CCCCCCCCCCCl

>  <Precursor_InChI>
InChI=1S/C17H31Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-6,9-17H2,1H3

>  <Precursor_InChIKey>
AYGAMBJIBKHEDO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2114

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 O 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 O 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 12.9904 2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 12.9904 -0.75 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 7.2452 1.299 0.0 0
M  V30 17 C 5.7452 1.299 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 1.299 1.5 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkYEMDhidmIbeAJZjjjjjj`@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_UToWqY~Oxa}_c~H_]^}

>  <Molecule Name>
BTM01950

>  <Molecule Name 2>
BTM01950

>  <InChI>
InChI=1S/C15H28O7/c1-8(2)6-5-7-15(3,4)22-14-11(18)9(16)10(17)12(21-14)13(19)20/h8-12,14,16-18H,5-7H2,1-4H3,(H,19,20)

>  <InChiKey>
KERBZCIPAUCVLN-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(C)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-0.7148

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01950

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGDVHRITTGWMJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(C)C)(O)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3

>  <Precursor_InChIKey>
HGDVHRITTGWMJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 1.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwpJ@NVWIQoCf^x@cIEDmEDieLleDhYYUUSSSUUSTp@@ !BbOsW?Ha}_`CW_Xc|u?q~Owx@bGwW_Xa}uwvH@gx?upI~Oxa}uwwW_Xc|_c?W?M_|_c}~@M]}_c?W?@

>  <Molecule Name>
BTM01951

>  <Molecule Name 2>
BTM01951

>  <InChI>
InChI=1S/C18H31N3O8S/c1-10(2)8-29-16(25)6-11(3)30-9-13(17(26)20-7-15(23)24)21-14(22)5-4-12(19)18(27)28/h10-13H,4-9,19H2,1-3H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
QSYWVTYIKWERFO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H31N3O8S

>  <Major_Isotope_Mass>
449.183186

>  <ALogP>
-2.137

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01951

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDOWKOALJBOBBL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C=CC)OCC(C)C

>  <Precursor_InChI>
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3

>  <Precursor_InChIKey>
XDOWKOALJBOBBL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasap@O@PSdmVR[efu~]eQJ[ujjjjjh@H@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOU_|_m?WOU_|_`CWOU_|U?sWOP

>  <Molecule Name>
BTM01952

>  <Molecule Name 2>
BTM01952

>  <InChI>
InChI=1S/C16H23NO7/c1-9(17-7-10-5-3-2-4-6-10)8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h2-6,9,11-14,16-20H,7-8H2,1H3,(H,21,22)

>  <InChiKey>
RGTCQBZDTUXRSH-UHFFFAOYSA-N

>  <SMILES>
CC(NCC1=CC=CC=C1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23NO7

>  <Major_Isotope_Mass>
341.147452

>  <ALogP>
-0.8271

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01952

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJXWCRXOPLGFLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(NCC1=CC=CC=C1)CO

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-9(8-12)11-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

>  <Precursor_InChIKey>
PJXWCRXOPLGFLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0 CFG=1
M  V30 8 N 2.598 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@NPQ``@cIICeEeDd{ruUT@AAa@@ !B|wbt^Hb}u{vH@hb}bOq~Oxb}b@JH_Wx@b@JH?Gx@

>  <Molecule Name>
BTM01953

>  <Molecule Name 2>
BTM01953

>  <InChI>
InChI=1S/C10H15NO4S/c1-9(8-15-16(12,13)14)11-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,12,13,14)

>  <InChiKey>
FVILEEJISQXVPA-UHFFFAOYSA-N

>  <SMILES>
CC(NCC1=CC=CC=C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO4S

>  <Major_Isotope_Mass>
245.072179

>  <ALogP>
0.7688

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01953

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJXWCRXOPLGFLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(NCC1=CC=CC=C1)CO

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-9(8-12)11-7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

>  <Precursor_InChIKey>
PJXWCRXOPLGFLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.4282 3.366 0.0 0
M  V30 5 C 6.4282 3.366 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.2942 3.866 0.0 0
M  V30 8 C 8.1353 2.6589 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 9.1602 3.366 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 9.5262 1.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekpr@AVZYqZcf@HrQQJZKJZ[IJJVXIUUUSMUMSP@@ !BbOsW@`A~?HcW_QY_DLkW?Gx?DIWW_]]}bKu~O}\B_c?W_Xb}u?rH?Gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM01954

>  <Molecule Name 2>
BTM01954

>  <InChI>
InChI=1S/C16H27N3O6S/c1-3-16(2)6-11(16)26-8-10(14(23)18-7-13(21)22)19-12(20)5-4-9(17)15(24)25/h9-11H,3-8,17H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
KWQZDEYHEYEISN-UHFFFAOYSA-N

>  <SMILES>
CC1(CC)CC1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H27N3O6S

>  <Major_Isotope_Mass>
389.162057

>  <ALogP>
-2.075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01954

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQUOTZVUIAGCSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(CC)CC1Cl

>  <Precursor_InChI>
InChI=1S/C6H11Cl/c1-3-6(2)4-5(6)7/h5H,3-4H2,1-2H3

>  <Precursor_InChIKey>
KQUOTZVUIAGCSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0549

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 8.6602 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pr@JZFis^kv@HrQIQQJIJYEIJZVUUUMSUUMS@@@ !Bb@KW@ha}uwvH@gx?upI~Oxa}uwvH_]]}uwu~Ox`B_c?W@ha}bGwW_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM01955

>  <Molecule Name 2>
BTM01955

>  <InChI>
InChI=1S/C18H33N3O6S/c1-3-5-6-12(4-2)10-28-11-14(17(25)20-9-16(23)24)21-15(22)8-7-13(19)18(26)27/h12-14H,3-11,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
ZYFLFCLUDBFAIV-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33N3O6S

>  <Major_Isotope_Mass>
419.209007

>  <ALogP>
-3.4664

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01955

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLVCBAMXYMWGLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CCl)CC

>  <Precursor_InChI>
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

>  <Precursor_InChIKey>
WLVCBAMXYMWGLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1018

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 N 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 8.6602 -1.4999 0.0 0
M  V30 10 C 13.8564 -0.5 0.0 0
M  V30 11 O 12.9903 -2.0 0.0 0
M  V30 12 N 11.2583 -2.0 0.0 0
M  V30 13 O 7.7942 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 O 13.8564 -1.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 C 11.2583 -3.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 C 10.3923 -3.5 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 9.5262 -3.0 0.0 0
M  V30 24 O 10.3923 -4.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 N 16.4544 1.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 18.1865 0.0 0.0 0
M  V30 30 O 17.3205 -1.4999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edX\AH@JMIeCKGFnck`@cIDeEDhiimddheChbeUUTsMUTuTuT@@@ !Bb@KW@ha}uwvH@gx?upI~Owx@uwvH_Wx@uwwW@h`Bb@KW@gx@bGwW_Xc|_c~H@m\BbGu~@M]}u?rH?M\BuwwW@m]}

>  <Molecule Name>
BTM01956

>  <Molecule Name 2>
BTM01956

>  <InChI>
InChI=1S/C22H39N3O8S/c1-3-4-5-6-7-8-11-33-22(32)15(2)13-34-14-17(20(29)24-12-19(27)28)25-18(26)10-9-16(23)21(30)31/h15-17H,3-14,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
OHLORMVXUKQZRH-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCCCCCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H39N3O8S

>  <Major_Isotope_Mass>
505.245786

>  <ALogP>
-4.1159

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01956

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZIDBRBFGPQCRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCCCCCC)C(=C)C

>  <Precursor_InChI>
InChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3

>  <Precursor_InChIKey>
NZIDBRBFGPQCRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 5.1961 1.5 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 5.1961 2.4999 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkYEMDhidmMDUAJZjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpH@m]|MswW_Gx?

>  <Molecule Name>
BTM01957

>  <Molecule Name 2>
BTM01957

>  <InChI>
InChI=1S/C15H28O7/c1-7(2)5-6-9(8(3)4)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h7-13,15-18H,5-6H2,1-4H3,(H,19,20)

>  <InChiKey>
HKRCHFMCNWIVMR-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCC(OC1OC(C(O)=O)C(C(C1O)O)O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-1.042

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01957

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XZDMJRIWJSNEGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCC(O)C(C)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-6-9(10)8(3)4/h7-10H,5-6H2,1-4H3

>  <Precursor_InChIKey>
XZDMJRIWJSNEGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 1.4999 0.0 0
M  V30 2 O 4.9951 1.4999 0.0 0
M  V30 3 O 7.9951 1.4999 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 6.4951 2.9999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 3.8971 -2.9999 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 1.299 1.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPzJHjKUUUTUP@ !BraA@J]\B_c}~@H`BupJH_Wx@uwwW@m]}_`@

>  <Molecule Name>
BTM01958

>  <Molecule Name 2>
BTM01958

>  <InChI>
InChI=1S/C9H20O4S/c1-7(2)5-6-9(8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H,10,11,12)

>  <InChiKey>
BPALSXVMXUALCX-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCC(OS(O)(=O)=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
0.5539

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01958

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XZDMJRIWJSNEGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCC(O)C(C)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-6-9(10)8(3)4/h7-10H,5-6H2,1-4H3

>  <Precursor_InChIKey>
XZDMJRIWJSNEGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.1243 -0.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 C 11.2583 0.0 0.0 0
M  V30 6 N 15.5884 -0.5 0.0 0
M  V30 7 C 14.7224 1.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 1.5 0.0 0
M  V30 11 N 15.5884 1.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 O 16.4544 1.0 0.0 0
M  V30 14 C 17.3205 -0.5 0.0 0
M  V30 15 C 15.5884 2.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 16.4544 3.0 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 O 17.3205 2.5 0.0 0
M  V30 22 O 16.4544 4.0 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 N 19.0525 -1.4999 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 O 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.9999 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elT\NH@JENnICBjem`@cIDeDeDieddheChbddjjjZZjijijjh@@ !BupJH@m]}bGwW@gx?b@KW_]]}bGvH_Wx?upJH?H`BuwvH_Xa}upI~Oxc|b@I~@M]}bGu~O}\Bb@JH_X`BbGvH@ha}b@H

>  <Molecule Name>
BTM01959

>  <Molecule Name 2>
BTM01959

>  <InChI>
InChI=1S/C24H45N3O7S/c1-2-3-4-5-6-7-8-9-10-11-14-34-15-16-35-18-20(23(31)26-17-22(29)30)27-21(28)13-12-19(25)24(32)33/h19-20H,2-18,25H2,1H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
ZQPPDYUJEWEJJL-UHFFFAOYSA-N

>  <SMILES>
C(COCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N3O7S

>  <Major_Isotope_Mass>
519.297822

>  <ALogP>
-5.6141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01959

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDOHNPVDVXAVOB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H29ClO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2-14H2,1H3

>  <Precursor_InChIKey>
YDOHNPVDVXAVOB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1906

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 N 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -1.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 9.5262 -1.9999 0.0 0
M  V30 13 C 11.2583 -2.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 9.5262 -3.0 0.0 0
M  V30 18 C 11.2583 -3.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 10.3923 -3.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 7.7942 3.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foIq@LR}ocdsW]x@a@QdTRRbfbTRTrJrbedZmUMPS@tUMS@@@ !B@m\@_kwW?H`?_`A~oXb}u?rH?M\?_osW@Gz}upA~o]^}u?sW?Hc|u?sW@Gx@_`JH@h`Bu{vH@GxBupJH

>  <Molecule Name>
BTM01960

>  <Molecule Name 2>
BTM01960

>  <InChI>
InChI=1S/C18H22N4O7S2/c19-11(17(28)29)6-7-13(23)21-12(16(27)20-8-14(24)25)9-31-18(30)22-15(26)10-4-2-1-3-5-10/h1-5,11-12H,6-9,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)(H,22,26,30)

>  <InChiKey>
BUNSNRSCKNVDHX-UHFFFAOYSA-N

>  <SMILES>
S=C(NC(=O)C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O7S2

>  <Major_Isotope_Mass>
470.092991

>  <ALogP>
-0.3234

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01960

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isothiocyanate

>  <Reaction>
BTMR0220

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CPEKAXYCDKETEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
S=C=NC(=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H

>  <Precursor_InChIKey>
CPEKAXYCDKETEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0091

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 N 16.4544 0.0 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 12.1243 -1.5 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 O 16.4544 -2.0 0.0 0
M  V30 12 N 14.7224 -2.0 0.0 0
M  V30 13 O 11.2583 1.0 0.0 0
M  V30 14 O 10.3923 -0.5 0.0 0
M  V30 15 O 17.3205 -1.4999 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 C 14.7224 -3.0 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 C 13.8564 -3.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 O 12.9903 -2.9999 0.0 0
M  V30 24 O 13.8564 -4.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 N 19.9185 0.9999 0.0 0
M  V30 27 C 20.7846 -0.5 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 O 21.6506 0.0 0.0 0
M  V30 30 O 20.7846 -1.4999 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZ\AH@JMIeCKGFnck`@cIDeEDhiimddheChbddeUUTsMUTuTuUU@@@ !Bb@KW@ha}uwvH@gx?upI~Owx@uwvH_Wx@uwwW@h`Bb@KW?Gx@bGwW_X`B_c~H?M\BbGu~@M]}u?rH?M\BuwwW@m]}u?sW_]\Buwt

>  <Molecule Name>
BTM01961

>  <Molecule Name 2>
BTM01961

>  <InChI>
InChI=1S/C26H47N3O8S/c1-3-4-5-6-7-8-9-10-11-12-15-37-26(36)19(2)17-38-18-21(24(33)28-16-23(31)32)29-22(30)14-13-20(27)25(34)35/h19-21H,3-18,27H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
QAPROGVLRRWVME-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)(OCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H47N3O8S

>  <Major_Isotope_Mass>
561.308386

>  <ALogP>
-5.2679

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01961

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMSCBRSQMRDRCD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=C)C)(OCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3

>  <Precursor_InChIKey>
GMSCBRSQMRDRCD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVk^R[efu}VDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}_`@

>  <Molecule Name>
BTM01962

>  <Molecule Name 2>
BTM01962

>  <InChI>
InChI=1S/C12H22O8/c1-6(2)5-18-3-4-19-12-9(15)7(13)8(14)10(20-12)11(16)17/h6-10,12-15H,3-5H2,1-2H3,(H,16,17)

>  <InChiKey>
HHVHFAUBBOICLX-UHFFFAOYSA-N

>  <SMILES>
C(COCC(C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-1.6514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01962

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHAPGMVKBLELOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCC(C)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
HHAPGMVKBLELOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBx@cIICddhmUUP@@ !B|wbt^M]}bGwW@m]}u?sW_]\Buwu~@@

>  <Molecule Name>
BTM01963

>  <Molecule Name 2>
BTM01963

>  <InChI>
InChI=1S/C6H14O5S/c1-6(2)5-10-3-4-11-12(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

>  <InChiKey>
CFOFWTXMKLRANQ-UHFFFAOYSA-N

>  <SMILES>
C(COCC(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-0.0555

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01963

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHAPGMVKBLELOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCC(C)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
HHAPGMVKBLELOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ~ljIQZmUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_Gz?MstwOWz?

>  <Molecule Name>
BTM01964

>  <Molecule Name 2>
BTM01964

>  <InChI>
InChI=1S/C15H26O7/c16-10-11(17)13(14(19)20)22-15(12(10)18)21-8-4-7-9-5-2-1-3-6-9/h9-13,15-18H,1-8H2,(H,19,20)

>  <InChiKey>
GDWRYYQVYFZVSR-UHFFFAOYSA-N

>  <SMILES>
C(CCC1CCCCC1)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-2.7847

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01964

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CLYAQFSQLQTVNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC1CCCCC1)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c10-8-4-7-9-5-2-1-3-6-9/h9-10H,1-8H2

>  <Precursor_InChIKey>
CLYAQFSQLQTVNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyIQIGZuUUU@@ !BbscTNK^}|Kvw_K^}mwrwo[^|_g~wo[^}_g|

>  <Molecule Name>
BTM01965

>  <Molecule Name 2>
BTM01965

>  <InChI>
InChI=1S/C9H18O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,10,11,12)

>  <InChiKey>
AAYKLUZAQARWMV-UHFFFAOYSA-N

>  <SMILES>
C(CCC1CCCCC1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
-1.1888

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01965

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CLYAQFSQLQTVNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC1CCCCC1)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c10-8-4-7-9-5-2-1-3-6-9/h9-10H,1-8H2

>  <Precursor_InChIKey>
CLYAQFSQLQTVNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -6.75 0.0 0
M  V30 2 C 7.7942 -5.2499 0.0 0
M  V30 3 O 9.0932 -4.4999 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -5.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 O 5.1961 -6.75 0.0 0
M  V30 9 C 3.8971 -4.4999 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 2.598 -5.2499 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 O 7.7942 -0.75 0.0 0
M  V30 18 O 3.8971 1.5 0.0 0
M  V30 19 O 2.598 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@h@@HIsQoAbgHiheELeCEMdaRZjjjifjh@@ !B_`BH@m_|uwu~@M_|bOsW?Gx@uwu~@M_|_c?W@hb}uwu~@M]}_c?W@m]}uwt

>  <Molecule Name>
BTM01966

>  <Molecule Name 2>
BTM01966

>  <InChI>
InChI=1S/C13H20O10/c1-3-21-12(19)5(13(20)22-4-2)9-7(15)6(14)8(16)10(23-9)11(17)18/h5-10,14-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
PWHCRSWWBZZARX-UHFFFAOYSA-N

>  <SMILES>
CCOC(=O)C(C(=O)OCC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20O10

>  <Major_Isotope_Mass>
336.105647

>  <ALogP>
-1.755

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01966

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOC(=O)CC(=O)OCC

>  <Precursor_InChI>
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

>  <Precursor_InChIKey>
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0735

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}wheMUUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H?Ha}_c~H_P

>  <Molecule Name>
BTM01967

>  <Molecule Name 2>
BTM01967

>  <InChI>
InChI=1S/C14H26O7/c1-4-5-6-7(2)8(3)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h7-12,14-17H,4-6H2,1-3H3,(H,18,19)

>  <InChiKey>
AQXPJKJBWUIFRG-UHFFFAOYSA-N

>  <SMILES>
CCCCC(C)C(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.2398

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01967

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZERMVMTUUAYML-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(C)C(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
SZERMVMTUUAYML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzJ[IZjjh@@ !BmGos^xc|u?rH_X`B_c~HoWx@b@JH_Xc|

>  <Molecule Name>
BTM01968

>  <Molecule Name 2>
BTM01968

>  <InChI>
InChI=1S/C8H18O4S/c1-4-5-6-7(2)8(3)12-13(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)

>  <InChiKey>
AFODHTTWNOADRM-UHFFFAOYSA-N

>  <SMILES>
CCCCC(C)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.6439

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01968

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZERMVMTUUAYML-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(C)C(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
SZERMVMTUUAYML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasap@O@PSdmVR[efu}geQJ[ujjjjjh@H@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOU_|usu~`E_|_`CWOU_|U?sWOP

>  <Molecule Name>
BTM01969

>  <Molecule Name 2>
BTM01969

>  <InChI>
InChI=1S/C16H23NO7/c1-17(9-10-5-3-2-4-6-10)7-8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h2-6,11-14,16,18-20H,7-9H2,1H3,(H,21,22)

>  <InChiKey>
JEBYWAGVKXJHDZ-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CC1=CC=CC=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23NO7

>  <Major_Isotope_Mass>
341.147452

>  <ALogP>
-0.2805

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01969

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3

>  <Precursor_InChIKey>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 4.0 0.0 0
M  V30 2 C 4.3301 3.0 0.0 0
M  V30 3 O 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 O 2.598 4.0 0.0 0
M  V30 9 C 1.732 2.4999 0.0 0
M  V30 10 N 2.598 0.0 0.0 0 CHG=1
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 2.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 -1.0 0.0 0
M  V30 16 O 0.866 0.9999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 C 4.3301 0.9999 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 1.4999 0.0 0
M  V30 24 C 6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasapDI@PSfoEeNQSQJJYRKHqIXRf}ZjjjjhHB@@@ !B_`CW@hc|bGu~@Hc|u?rH?Ha}_`A~@LhP_c}@JXc|PAZH_[Q{raA~Ot@VPA[JD@

>  <Molecule Name>
BTM01970

>  <Molecule Name 2>
BTM01970

>  <InChI>
InChI=1S/C16H23NO7/c1-17(7-8-18,9-10-5-3-2-4-6-10)15-13(21)11(19)12(20)14(24-15)16(22)23/h2-6,11-15,18-21H,7-9H2,1H3/p+1

>  <InChiKey>
ALUPQGWJSHDUDP-UHFFFAOYSA-O

>  <SMILES>
OCC[N+](CC1=CC=CC=C1)(C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24NO7

>  <Major_Isotope_Mass>
342.155277

>  <ALogP>
-2.0438

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01970

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3

>  <Precursor_InChIKey>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 N 2.598 -0.75 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@NPQ``@cIICdhmDd{ruUT@@@@ !B|wbt^Hb}u{vH?Hb}b@JHoWx@b@JH_Wx@b@JH?Gx@

>  <Molecule Name>
BTM01971

>  <Molecule Name 2>
BTM01971

>  <InChI>
InChI=1S/C10H15NO4S/c1-11(7-8-15-16(12,13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13,14)

>  <InChiKey>
SQPPMBCNXYFRHO-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CC1=CC=CC=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO4S

>  <Major_Isotope_Mass>
245.072179

>  <ALogP>
1.3154

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01971

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-11(7-8-12)9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3

>  <Precursor_InChIKey>
WOUANPHGFPAJCA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 1.732 1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 3.4641 -0.4999 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkArJZIQSIZZIJUBTdkUUUTDDTp@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoXa}_c~H_P

>  <Molecule Name>
BTM01972

>  <Molecule Name 2>
BTM01972

>  <InChI>
InChI=1S/C16H20O8/c1-3-5-8-6-4-7-9(13(8)22-2)23-16-12(19)10(17)11(18)14(24-16)15(20)21/h3-4,6-7,10-12,14,16-19H,1,5H2,2H3,(H,20,21)

>  <InChiKey>
GFMJBKWALKOFOL-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C(=CC=C1)CC=C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O8

>  <Major_Isotope_Mass>
340.115818

>  <ALogP>
0.7443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01972

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HKHVWTUGAJEQNP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C(=CC=C1)CC=C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3

>  <Precursor_InChIKey>
HKHVWTUGAJEQNP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 3.0 0.0 0
M  V30 2 O 4.8301 2.1339 0.0 0
M  V30 3 O 3.8301 3.866 0.0 0
M  V30 4 O 3.4641 2.5 0.0 0
M  V30 5 O 5.1961 3.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 1.732 1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChhdiThruAAEH@@ !BmGos^x`Bu?rH_Xc|_c}~@Ha}bGwW?Gx?bOrHoXc|

>  <Molecule Name>
BTM01973

>  <Molecule Name 2>
BTM01973

>  <InChI>
InChI=1S/C10H12O5S/c1-3-5-8-6-4-7-9(10(8)14-2)15-16(11,12)13/h3-4,6-7H,1,5H2,2H3,(H,11,12,13)

>  <InChiKey>
YAAVSCCTRGSRAR-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C(=CC=C1)CC=C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O5S

>  <Major_Isotope_Mass>
244.040544

>  <ALogP>
2.1537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01973

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HKHVWTUGAJEQNP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C(=CC=C1)CC=C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3

>  <Precursor_InChIKey>
HKHVWTUGAJEQNP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 C 12.1243 -0.5 0.0 0
M  V30 3 C 13.8564 -0.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 12.1243 -1.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -1.9999 0.0 0
M  V30 9 N 15.5884 -0.5 0.0 0
M  V30 10 C 14.7224 1.0 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 16.4544 0.0 0.0 0
M  V30 13 O 13.8564 1.5 0.0 0
M  V30 14 N 15.5884 1.5 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 O 16.4544 1.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 15.5884 2.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 16.4544 3.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 O 17.3205 2.5 0.0 0
M  V30 25 O 16.4544 4.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 N 19.0525 -1.4999 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 O 20.7846 -0.5 0.0 0
M  V30 31 O 19.9185 0.9999 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\AH@AKEfNCONakg`@cIEDdhlheLldeDh]DTdjjjjZZjijijj`@@ !Bb@KW@ha}_`CW_X`BupKW@gx?bGwW_]]}bGvH@gx?upJH@ha}uwvH_X`BupI~Ox`BbGu~@M]}b@I~O}\BbGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM01974

>  <Molecule Name 2>
BTM01974

>  <InChI>
InChI=1S/C25H47N3O8S/c1-2-3-4-5-6-7-8-9-10-11-14-36-17-19(16-29)37-18-21(24(33)27-15-23(31)32)28-22(30)13-12-20(26)25(34)35/h19-21,29H,2-18,26H2,1H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
CHFLXXFHZFDYSW-UHFFFAOYSA-N

>  <SMILES>
C(CO)(COCCCCCCCCCCCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H47N3O8S

>  <Major_Isotope_Mass>
549.308386

>  <ALogP>
-6.1248

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01974

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMSIYTPWZLSMOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CO1)COCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15-14-17-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
VMSIYTPWZLSMOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2245

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeap@I@PSfkNrJZIQSIZEIBTuUUUMUP@@ !Bu{wW?Gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c}~@Hb}b@JHoXc|bKt

>  <Molecule Name>
BTM01975

>  <Molecule Name 2>
BTM01975

>  <InChI>
InChI=1S/C12H21NO7/c1-2-3-4-5-6(14)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h7-11,15-17H,2-5H2,1H3,(H,13,14)(H,18,19)

>  <InChiKey>
BQGNRZGDMRYOEC-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)CCCCC)C1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO7

>  <Major_Isotope_Mass>
291.131802

>  <ALogP>
-3.3636

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01975

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALBYIUDWACNRRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC(=O)CCCCC

>  <Precursor_InChI>
InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)

>  <Precursor_InChIKey>
ALBYIUDWACNRRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
115.0997

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ~kHeMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}_`CW_@

>  <Molecule Name>
BTM01976

>  <Molecule Name 2>
BTM01976

>  <InChI>
InChI=1S/C14H26O7/c1-3-8(2)6-4-5-7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
JNPHWUJWOUJNLX-UHFFFAOYSA-N

>  <SMILES>
C(CCCCOC1OC(C(O)=O)C(C(C1O)O)O)(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.5171

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01976

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KFARNLMRENFOHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCO)(CC)C

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
KFARNLMRENFOHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=2
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 10 9
M  V30 10 1 10 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyIJIZjjjIh@ !B|wbt^Ha}uwvH@hb}b@JH_X`BbKu~@H`B

>  <Molecule Name>
BTM01977

>  <Molecule Name 2>
BTM01977

>  <InChI>
InChI=1S/C8H18O4S/c1-3-8(2)6-4-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
XIADAFVEXFZSMV-UHFFFAOYSA-N

>  <SMILES>
C(CCCCOS(O)(=O)=O)(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.9212

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01977

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KFARNLMRENFOHE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCO)(CC)C

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
KFARNLMRENFOHE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 N 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 10.3923 -1.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 11.2583 -2.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 12.1243 -1.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwHq@LR}Mt^cv\@P`HrJIIQQIJKSEIQRppVjjjiijijZ@@ !BoX`BbC}~@Gz}upJH?M\?_`A~oXb}u{wW@h`?_`JHOwz}b@A~oX`BbOrH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM01978

>  <Molecule Name 2>
BTM01978

>  <InChI>
InChI=1S/C17H28N4O6S2/c18-11(16(26)27)6-7-13(22)21-12(15(25)19-8-14(23)24)9-29-17(28)20-10-4-2-1-3-5-10/h10-12H,1-9,18H2,(H,19,25)(H,20,28)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
KKZCEEQHAHPWOK-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)NC(=S)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28N4O6S2

>  <Major_Isotope_Mass>
448.145027

>  <ALogP>
-3.3738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01978

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isothiocyanate

>  <Reaction>
BTMR0220

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZSJGCPBOVTKHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)N=C=S

>  <Precursor_InChI>
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

>  <Precursor_InChIKey>
MZSJGCPBOVTKHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.0612

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 4.6471 1.299 0.0 0
M  V30 18 C 3.1471 1.299 0.0 0
M  V30 19 O 2.598 -2.25 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 1.299 1.5 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkIrJZIQSI[RJVBTuUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|mOlK~wx@MswW_Gx?

>  <Molecule Name>
BTM01979

>  <Molecule Name 2>
BTM01979

>  <InChI>
InChI=1S/C14H26O8/c1-6(2)11(18)14(3,4)5-21-13-9(17)7(15)8(16)10(22-13)12(19)20/h6-11,13,15-18H,5H2,1-4H3,(H,19,20)

>  <InChiKey>
ZARPCRXNUHLRSY-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)O)(C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-1.117

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01979

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

>  <Precursor_InChIKey>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 1.848 -2.049 0.0 0
M  V30 19 C 3.348 -2.049 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 2.598 2.25 0.0 0
M  V30 22 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkUR[efu{idRfjjjjjjh@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}_c}JDD@i_c?W?Ha}

>  <Molecule Name>
BTM01980

>  <Molecule Name 2>
BTM01980

>  <InChI>
InChI=1S/C14H26O8/c1-6(2)11(14(3,4)5-15)22-13-9(18)7(16)8(17)10(21-13)12(19)20/h6-11,13,15-18H,5H2,1-4H3,(H,19,20)

>  <InChiKey>
XNQQJSJOQMZPKB-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-1.117

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01980

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

>  <Precursor_InChIKey>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0 CFG=1
M  V30 9 C 4.6471 1.299 0.0 0
M  V30 10 C 3.1471 1.299 0.0 0
M  V30 11 O 2.598 -2.25 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 1.299 1.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBT@cIICeHiXmUUUQq@@ !BmGos^}_|bOsW_]_|uwws^KQx_c?W?M]}_`@

>  <Molecule Name>
BTM01981

>  <Molecule Name 2>
BTM01981

>  <InChI>
InChI=1S/C8H18O5S/c1-6(2)7(9)8(3,4)5-13-14(10,11)12/h6-7,9H,5H2,1-4H3,(H,10,11,12)

>  <InChiKey>
SWXOCXDYTXPCKM-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)O)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
0.4789

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01981

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

>  <Precursor_InChIKey>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.25 0.0 0
M  V30 2 O 6.6961 -2.25 0.0 0
M  V30 3 O 3.6961 -2.25 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 5.1961 -3.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 2.598 -2.25 0.0 0
M  V30 10 C 1.0981 -0.75 0.0 0
M  V30 11 C 1.8481 0.549 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C 2.598 2.25 0.0 0
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBl@cIIChiEDmUUUQU@@ !BWrfUDHc|_c}~@Hc|u?rH__MxmGcW_Wx@bOp

>  <Molecule Name>
BTM01982

>  <Molecule Name 2>
BTM01982

>  <InChI>
InChI=1S/C8H18O5S/c1-6(2)7(8(3,4)5-9)13-14(10,11)12/h6-7,9H,5H2,1-4H3,(H,10,11,12)

>  <InChiKey>
GWCPBLFPPXDSNE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C)C)OS(O)(=O)=O)(C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
0.4789

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01982

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C)C)O)(C)C)O

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

>  <Precursor_InChIKey>
JCTXKRPTIMZBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ~jpeMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~Op

>  <Molecule Name>
BTM01983

>  <Molecule Name 2>
BTM01983

>  <InChI>
InChI=1S/C14H26O7/c1-8(2)6-4-3-5-7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
CQVWILBGZDHPSC-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCC(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.1289

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01983

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWDBEAQIHAEVLV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
BWDBEAQIHAEVLV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyIIQZjjh@@ !BbscTNOA}mwwp_OC}|Gsp__A||Gwp?Gy?

>  <Molecule Name>
BTM01984

>  <Molecule Name 2>
BTM01984

>  <InChI>
InChI=1S/C8H18O4S/c1-8(2)6-4-3-5-7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
VOXCUZGLPPXOHV-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCC(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.533

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01984

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWDBEAQIHAEVLV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
BWDBEAQIHAEVLV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgqr@ANfjp^cv\@QdbbRTRRfTrrrbeeUUSSSUTuL@@ !BupJH@gx@uwvH_]_|upJH@gx?uwwW_Xa}uwvH_]_|_c~H?Gx?uwvH_Xa}bOrH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM01985

>  <Molecule Name 2>
BTM01985

>  <InChI>
InChI=1S/C18H31N3O7S/c1-2-3-4-5-12(8-9-22)29-11-14(17(26)20-10-16(24)25)21-15(23)7-6-13(19)18(27)28/h9,12-14H,2-8,10-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
CNOCJLKBIKCKPF-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(CC=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H31N3O7S

>  <Major_Isotope_Mass>
433.188271

>  <ALogP>
-3.9748

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01985

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

>  <Precursor_SMILE>
CCCCC/C=C/C=O

>  <Precursor_InChI>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

>  <Precursor_InChIKey>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

>  <Precursor_Major_Isotope_Mass>
126.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20 CFG=2
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIdThISUUUUTsM@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOq_Eha}UR?s^wx?bGu~O}^}bGt

>  <Molecule Name>
BTM01986

>  <Molecule Name 2>
BTM01986

>  <InChI>
InChI=1S/C16H24O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5-7,10-13,15,17-19H,1-2,8H2,3-4H3,(H,20,21)

>  <InChiKey>
BMBCGFNPFGFNCE-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C=CCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
0.4412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01986

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJIQIJIQBTVTDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C=CCC(C)(O)C=C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3

>  <Precursor_InChIKey>
ZJIQIJIQBTVTDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 7.7942 1.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 6.9282 1.5 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ}kjjISUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpH@c\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM01987

>  <Molecule Name 2>
BTM01987

>  <InChI>
InChI=1S/C18H34O7/c1-3-5-6-7-8-9-10-11-12(4-2)24-18-15(21)13(19)14(20)16(25-18)17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)

>  <InChiKey>
WVBLRXOWDICQAO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-4.6448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01987

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKDGZLITBCRLLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
OKDGZLITBCRLLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0 CFG=2
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 7.7942 1.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 6.9282 1.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddatRVRRRuUUUUBe@@ !BbscTNK^}|Ku~_{^}|Kvw_OA|m{vw_K^}mwrwo[]|m{t

>  <Molecule Name>
BTM01988

>  <Molecule Name 2>
BTM01988

>  <InChI>
InChI=1S/C12H26O4S/c1-3-5-6-7-8-9-10-11-12(4-2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

>  <InChiKey>
BHTFNRJIGPZBNH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-3.0489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01988

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKDGZLITBCRLLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
OKDGZLITBCRLLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7372 3.0877 0.0 0
M  V30 5 C 6.1191 3.0877 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.4282 4.0388 0.0 0
M  V30 8 C 8.2765 4.3558 0.0 0
M  V30 9 C 6.4282 4.0388 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 7.4675 4.9436 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 10.3923 -0.5 0.0 0
M  V30 23 O 9.5262 1.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 7 9
M  V30 28 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgpr@IN{[uVsV@HrQQJISYSSYIQRq`aZjjjjYjijZ`@@ !BbGu~@H`B_c?W?JT?RKvHoWx@u{u~O}_|u?q~O}^}_`CWo]_|_c}~@Ha}u{vH@m_|u{u~@@

>  <Molecule Name>
BTM01989

>  <Molecule Name 2>
BTM01989

>  <InChI>
InChI=1S/C17H27N3O6S/c18-11(17(25)26)3-4-14(21)20-12(16(24)19-7-15(22)23)8-27-13-6-9-1-2-10(13)5-9/h9-13H,1-8,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
YSOORTVYLKFLJO-UHFFFAOYSA-N

>  <SMILES>
C1(CC2CC1CC2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H27N3O6S

>  <Major_Isotope_Mass>
401.162057

>  <ALogP>
-2.4995

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01989

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJWBUKHIZPKRJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1CC2CC1CC2

>  <Precursor_InChI>
InChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2

>  <Precursor_InChIKey>
PJWBUKHIZPKRJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.0549

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZNISUUUUUT@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}_dAH@lb}

>  <Molecule Name>
BTM01990

>  <Molecule Name 2>
BTM01990

>  <InChI>
InChI=1S/C12H22O7/c1-3-4-6(2)5-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h6-10,12-15H,3-5H2,1-2H3,(H,16,17)

>  <InChiKey>
KRVQPQLKVAMATJ-UHFFFAOYSA-N

>  <SMILES>
C(C(CCC)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-1.9411

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01990

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFNHSEQQEPMLNI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCC)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
PFNHSEQQEPMLNI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyQYZjjaj@@ !BbscTNOC}m?wp_OC}|Gq~_?C}|Gp

>  <Molecule Name>
BTM01991

>  <Molecule Name 2>
BTM01991

>  <InChI>
InChI=1S/C6H14O4S/c1-3-4-6(2)5-10-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

>  <InChiKey>
JHFUZSMOUCNESD-UHFFFAOYSA-N

>  <SMILES>
C(C(CCC)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O4S

>  <Major_Isotope_Mass>
182.06128

>  <ALogP>
-0.3452

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01991

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFNHSEQQEPMLNI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCC)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
PFNHSEQQEPMLNI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 27 N -6.0621 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQp@IK@`gMVrdwKMkvnlkbUEHymUUUP@T@E@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@bOrH?Gx@b@JHoXc|_c~HoXb}_c~HoP

>  <Molecule Name>
BTM01992

>  <Molecule Name 2>
BTM01992

>  <InChI>
InChI=1S/C18H20N2O7/c19-9-1-5-11(6-2-9)26-12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(27-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

>  <InChiKey>
GCQKBVWDIDCKHQ-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)OC2=CC=C(C=C2)N)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O7

>  <Major_Isotope_Mass>
376.127051

>  <ALogP>
0.6539

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01992

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0949

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 C -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -2.598 -4.9999 0.0 0
M  V30 18 N -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 9 10
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyP`@DQ@iIge]YWEKpVh@J@B@@@ !B_c?WoXb}upI~@M^}u?sW?M^}upKWoWx?upKW_]]}u?sWoP

>  <Molecule Name>
BTM01993

>  <Molecule Name 2>
BTM01993

>  <InChI>
InChI=1S/C14H14N2O2/c1-10(17)16-12-4-8-14(9-5-12)18-13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

>  <InChiKey>
VOACWDOXELDOSJ-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)OC2=CC=C(C=C2)N)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O2

>  <Major_Isotope_Mass>
242.105528

>  <ALogP>
2.1224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01993

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)OC2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
HLBLWEWZXPIGSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0949

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ~heMUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM01994

>  <Molecule Name 2>
BTM01994

>  <InChI>
InChI=1S/C11H20O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h6-9,11-14H,2-5H2,1H3,(H,15,16)

>  <InChiKey>
WBOZHVZBNFRQEI-UHFFFAOYSA-N

>  <SMILES>
CCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O7

>  <Major_Isotope_Mass>
264.120903

>  <ALogP>
-2.9061

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01994

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCO

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

>  <Precursor_InChIKey>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPyIKUU@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM01995

>  <Molecule Name 2>
BTM01995

>  <InChI>
InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)

>  <InChiKey>
ZIRHAFGGEBQZKX-UHFFFAOYSA-N

>  <SMILES>
CCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O4S

>  <Major_Isotope_Mass>
168.04563

>  <ALogP>
-1.3102

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01995

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCO

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

>  <Precursor_InChIKey>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 22 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkER[efu~UtRdyZjjjh@J`@@ !BEpHWOWx`J@Kg`ky@Esw~pBbByxHW`b`}_b@h`jb}_fBhpdc|w`CHPjb}

>  <Molecule Name>
BTM01996

>  <Molecule Name 2>
BTM01996

>  <InChI>
InChI=1S/C14H18O8/c1-20-8-4-2-7(3-5-8)6-21-14-11(17)9(15)10(16)12(22-14)13(18)19/h2-5,9-12,14-17H,6H2,1H3,(H,18,19)

>  <InChiKey>
YYWYNHDDYMZGKQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)COC2OC(C(O)=O)C(C(C2O)O)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O8

>  <Major_Isotope_Mass>
314.100168

>  <ALogP>
-0.4356

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01996

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSHFRERJPWKJFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)CO)OC

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
MSHFRERJPWKJFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\J`HSBL@cIICeDednkU@AP@@ !B|?at^E\}RMuW`e\}U?r~Gy]]MpLA_u_]ewp

>  <Molecule Name>
BTM01997

>  <Molecule Name 2>
BTM01997

>  <InChI>
InChI=1S/C8H10O5S/c1-12-8-4-2-7(3-5-8)6-13-14(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

>  <InChiKey>
QFVIONDMAMVJEY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)COS(O)(=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O5S

>  <Major_Isotope_Mass>
218.024894

>  <ALogP>
1.1603

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM01997

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSHFRERJPWKJFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)CO)OC

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
MSHFRERJPWKJFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 2.598 -2.25 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmMDeBIR\mUUUPDET@@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@gx?u{vH_Wx@b@H

>  <Molecule Name>
BTM01998

>  <Molecule Name 2>
BTM01998

>  <InChI>
InChI=1S/C16H22O7/c1-3-8(2)9-6-4-5-7-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-8,11-14,16-19H,3H2,1-2H3,(H,20,21)

>  <InChiKey>
ZUAMIIWCJAMGND-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-0.3713

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM01998

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGFPWHGISWUQOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(O)C=CC=C1)C(CC)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3

>  <Precursor_InChIKey>
NGFPWHGISWUQOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 10.3923 -2.2499 0.0 0
M  V30 25 C 9.0932 -3.0 0.0 0
M  V30 26 C 9.0932 -4.5 0.0 0
M  V30 27 C 10.3923 -5.25 0.0 0
M  V30 28 C 10.3923 -6.75 0.0 0
M  V30 29 C 11.6913 -7.5 0.0 0
M  V30 30 C 12.9903 -6.7499 0.0 0
M  V30 31 C 14.2894 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAp@@HIrVkIMrsZ~jjjjjISUUUUUUSSSTCET[m@ !BMswWoOx?bOwWOWy?u{pAoxb}ustwOP`B?c~HoP`BbKtH@hb}BOrHoPc|bKu~Oxb}_c|wOWx?MswW_C\}

>  <Molecule Name>
BTM01999

>  <Molecule Name 2>
BTM01999

>  <InChI>
InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h3-4,6-7,9-10,19-22,24-27H,2,5,8,11-18H2,1H3,(H,28,29)/b4-3-,7-6-,10-9-

>  <InChiKey>
JSARNIHKTNHHLK-PDBXOOCHSA-N

>  <SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O7

>  <Major_Isotope_Mass>
440.277404

>  <ALogP>
-2.2743

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM01999

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKYKEVDKGZYRMQ-PDBXOOCHSA-N

>  <Precursor_SMILE>
CC/C=C\C/C=C\C/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-

>  <Precursor_InChIKey>
IKYKEVDKGZYRMQ-PDBXOOCHSA-N

>  <Precursor_Major_Isotope_Mass>
264.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.9282 -1.4999 0.0 0
M  V30 17 C 6.0621 -2.0 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 19 C 6.9282 -3.4999 0.0 0
M  V30 20 C 6.9282 -4.5 0.0 0
M  V30 21 C 7.7942 -4.9999 0.0 0
M  V30 22 C 8.6602 -4.4999 0.0 0
M  V30 23 C 9.5262 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@R@HHpP@QddarRRRRRRRRuUUTtttCEdKe@ !BuCbKNOB}m{wp_OB}|Ospo_A||Kwp_OB}|GspoWy?|Ku~_{^}_g~w_[^|m?t

>  <Molecule Name>
BTM02000

>  <Molecule Name 2>
BTM02000

>  <InChI>
InChI=1S/C18H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,19,20,21)/b4-3-,7-6-,10-9-

>  <InChiKey>
DKZGBBKLDMRACF-PDBXOOCHSA-N

>  <SMILES>
CC/C=C\C/C=C\C/C=C\CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O4S

>  <Major_Isotope_Mass>
344.202131

>  <ALogP>
-0.6784

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02000

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKYKEVDKGZYRMQ-PDBXOOCHSA-N

>  <Precursor_SMILE>
CC/C=C\C/C=C\C/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-

>  <Precursor_InChIKey>
IKYKEVDKGZYRMQ-PDBXOOCHSA-N

>  <Precursor_Major_Isotope_Mass>
264.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkpJ@JZzhugU[MX@cIDeEDhiimeeEKJjjfYjjZf@@ !Bu?rH?M]}bGwW?Gx?bOq~O}]}uwvH_Wx@bGu~O}\B_c~H@m]}bGwW@h`B_c}~@M]}_c?W?@

>  <Molecule Name>
BTM02001

>  <Molecule Name 2>
BTM02001

>  <InChI>
InChI=1S/C15H25N3O8S/c1-8(15(25)26-2)6-27-7-10(13(22)17-5-12(20)21)18-11(19)4-3-9(16)14(23)24/h8-10H,3-7,16H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
YFYLTUTYOSNIJX-UHFFFAOYSA-N

>  <SMILES>
O=C(C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25N3O8S

>  <Major_Isotope_Mass>
407.136236

>  <ALogP>
-2.3485

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02001

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVQNEPGJFQJSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C(=C)C)OC

>  <Precursor_InChI>
InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

>  <Precursor_InChIKey>
VVQNEPGJFQJSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0524

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.6602 -1.4999 0.0 0
M  V30 2 C -7.7942 -1.9999 0.0 0
M  V30 3 O -7.7942 -2.9999 0.0 0
M  V30 4 C -6.9282 -1.4999 0.0 0
M  V30 5 O -6.0621 -1.9999 0.0 0
M  V30 6 C -6.9282 -0.4999 0.0 0
M  V30 7 C -5.1961 -1.4999 0.0 0
M  V30 8 O -7.7942 0.0 0.0 0
M  V30 9 C -6.0621 0.0 0.0 0
M  V30 10 O -4.3301 -1.9999 0.0 0
M  V30 11 C -5.1961 -0.4999 0.0 0
M  V30 12 O -6.0621 1.0 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 O -4.3301 0.0 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 1.0 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0 CFG=1
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.866 -1.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -1.5 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -1.4999 0.0 0
M  V30 37 C 8.6602 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 11.2583 0.0 0.0 0
M  V30 41 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 24 22
M  V30 24 1 24 25
M  V30 25 1 24 26 CFG=1
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 29 28
M  V30 29 1 29 30
M  V30 30 1 29 31 CFG=1
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 34 33
M  V30 34 1 34 35
M  V30 35 1 34 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 9 11
M  V30 42 1 18 19
M  V30 43 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 24 29 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei]PA@@@DBNIMKJdfyYm^ue_gV]YuaEHdfnfjjjh@JjjjjjjjKCjGRF@@ !BBCvH_Kx?u{vHOWy?bKr~os^}bCtHOS]|oc?WoWx@MwsW_Gx@M{u~@C]|Mwpwo]|ie^@KnM|iB{c_J\k`B{c_JPnxwrgJx@nxwrdKnM|irn@

>  <Molecule Name>
BTM02002

>  <Molecule Name 2>
BTM02002

>  <InChI>
InChI=1S/C33H54O8/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-33(6)17-15-24-19-25(18-23(5)29(24)41-33)39-32-28(36)26(34)27(35)30(40-32)31(37)38/h18-22,26-28,30,32,34-36H,7-17H2,1-6H3,(H,37,38)/t21-,22-,26?,27?,28?,30?,32?,33-/m1/s1

>  <InChiKey>
ZAZCOKHLTOSNFG-LMHIHMIPSA-N

>  <SMILES>
C=12O[C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(C)CCC1C=C(C=C2C)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H54O8

>  <Major_Isotope_Mass>
578.381869

>  <ALogP>
2.0814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02002

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZIFEOYASATJEH-VHFRWLAGSA-N

>  <Precursor_SMILE>
C=12O[C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(C)CCC1C=C(C=C2C)O

>  <Precursor_InChI>
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

>  <Precursor_InChIKey>
GZIFEOYASATJEH-VHFRWLAGSA-N

>  <Precursor_Major_Isotope_Mass>
402.3497

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 C 17.3205 -0.5 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 18.1865 0.0 0.0 0
M  V30 5 C 14.7224 0.0 0.0 0
M  V30 6 N 19.0525 -0.5 0.0 0
M  V30 7 C 18.1865 1.0 0.0 0
M  V30 8 C 13.8564 -0.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 1.5 0.0 0
M  V30 11 N 19.0525 1.5 0.0 0
M  V30 12 O 13.8564 -1.5 0.0 0
M  V30 13 O 12.9903 0.0 0.0 0
M  V30 14 O 19.9185 0.9999 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 19.0525 2.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 19.9185 3.0 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 O 20.7846 2.5 0.0 0
M  V30 23 O 19.9185 4.0 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 N 22.5166 -1.4999 0.0 0
M  V30 26 C 23.3826 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 24.2487 -0.5 0.0 0
M  V30 29 O 23.3826 0.9999 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 O 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 O 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 O 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 O 1.732 -1.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 2 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQ\KH@JEAiMCKJfnmcghRVP@cIDeDeEEMldeDh]DTdddijjjYfjjZjZjjid@@ !Bu?rH?M]}bGwW?Gx?bOsW_]]}bGu~@Ha}_c?W@h`Bb@KWoXa}bKwW@gx?bOrH@gx@uwvH_Wx?u?rH?Ha}bOrH_Xc|bGvH?Ha}bOq~@Ha}b@H

>  <Molecule Name>
BTM02003

>  <Molecule Name 2>
BTM02003

>  <InChI>
InChI=1S/C24H39N3O13S/c1-2-21(31)39-12-10-37-8-6-36-7-9-38-11-13-40-22(32)5-14-41-16-18(23(33)26-15-20(29)30)27-19(28)4-3-17(25)24(34)35/h2,17-18H,1,3-16,25H2,(H,26,33)(H,27,28)(H,29,30)(H,34,35)

>  <InChiKey>
OFZXGYAVNTYEKP-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOCCOCCOC(=O)C=C)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H39N3O13S

>  <Major_Isotope_Mass>
609.220359

>  <ALogP>
-2.5706

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02003

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCLJOFJIQIJXHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCOCCOCCOC(=O)C=C)C=C

>  <Precursor_InChI>
InChI=1S/C14H22O7/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2/h3-4H,1-2,5-12H2

>  <Precursor_InChIKey>
HCLJOFJIQIJXHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1365

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVk^rdwKMk|{BTuUUUUUT@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bOrH_Wx?u{vH_P

>  <Molecule Name>
BTM02004

>  <Molecule Name 2>
BTM02004

>  <InChI>
InChI=1S/C12H22O9/c1-5(13)3-19-6(2)4-20-12-9(16)7(14)8(15)10(21-12)11(17)18/h5-10,12-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
UZCYSADYJKHGJG-UHFFFAOYSA-N

>  <SMILES>
CC(O)COC(C)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-2.6944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02004

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVkAJdwKMkwlbTuUUUUUT@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_Wx?bOrH_P

>  <Molecule Name>
BTM02005

>  <Molecule Name 2>
BTM02005

>  <InChI>
InChI=1S/C12H22O9/c1-5(3-13)19-4-6(2)20-12-9(16)7(14)8(15)10(21-12)11(17)18/h5-10,12-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
WANKFCRHBGMKPE-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)COC(C)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O9

>  <Major_Isotope_Mass>
310.126382

>  <ALogP>
-2.6944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02005

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSB{PBLddNTVTVjjj@@ !B|wbt^M]}bGwW@m]}upI~O}]}upI~@M]}

>  <Molecule Name>
BTM02006

>  <Molecule Name 2>
BTM02006

>  <InChI>
InChI=1S/C6H14O6S/c1-5(7)3-11-6(2)4-12-13(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)

>  <InChiKey>
PSFDSSJRHDEBMS-UHFFFAOYSA-N

>  <SMILES>
CC(O)COC(C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.0985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02006

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBDpBLddNbrbVjjj@@ !BmGos^xc|u?rH_X`B_c~H_X`BbGu~@Hc|

>  <Molecule Name>
BTM02007

>  <Molecule Name 2>
BTM02007

>  <InChI>
InChI=1S/C6H14O6S/c1-5(3-7)11-4-6(2)12-13(8,9)10/h5-7H,3-4H2,1-2H3,(H,8,9,10)

>  <InChiKey>
BPDNJOKICBPZTJ-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)COC(C)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O6S

>  <Major_Isotope_Mass>
214.051109

>  <ALogP>
-1.0985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02007

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)COC(C)CO

>  <Precursor_InChI>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

>  <Precursor_InChIKey>
DUFKCOQISQKSAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.0942

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 C 4.3301 -2.9999 0.0 0
M  V30 27 C 3.4641 -3.4999 0.0 0
M  V30 28 C 3.4641 -4.4999 0.0 0
M  V30 29 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ~jjjjbTuUUUUUTuUPHUP !BMswW_Ox?bOwWOWy?u{pAoxb}ustwOP`B?c~HoP`BbKtH@hb}B@JHoP`BbKu~Oxb}_c~HoWx?bKt

>  <Molecule Name>
BTM02008

>  <Molecule Name 2>
BTM02008

>  <InChI>
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h7-8,17-20,22-25H,2-6,9-16H2,1H3,(H,26,27)/b8-7-

>  <InChiKey>
LLKPYYVMOODHFE-FPLPWBNLSA-N

>  <SMILES>
CCCCCC/C=C\CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O7

>  <Major_Isotope_Mass>
416.277404

>  <ALogP>
-3.9431

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02008

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBIYNOAMNIKVKF-FPLPWBNLSA-N

>  <Precursor_SMILE>
CCCCCC/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7-

>  <Precursor_InChIKey>
LBIYNOAMNIKVKF-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 4.3301 -1.9999 0.0 0
M  V30 18 C 4.3301 -2.9999 0.0 0
M  V30 19 C 3.4641 -3.4999 0.0 0
M  V30 20 C 3.4641 -4.4999 0.0 0
M  V30 21 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarRRRRRRRuUUTuU@aY@ !B|wnt^}_|bOsW_]_|uwwW?M]}u?sW_]_|uwwW?Gx@upI~@M\B_`CW@`

>  <Molecule Name>
BTM02009

>  <Molecule Name 2>
BTM02009

>  <InChI>
InChI=1S/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h7-8H,2-6,9-16H2,1H3,(H,17,18,19)/b8-7-

>  <InChiKey>
YCHFHMFYYOTSPF-FPLPWBNLSA-N

>  <SMILES>
CCCCCC/C=C\CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O4S

>  <Major_Isotope_Mass>
320.202131

>  <ALogP>
-2.3472

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02009

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LBIYNOAMNIKVKF-FPLPWBNLSA-N

>  <Precursor_SMILE>
CCCCCC/C=C\CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7-

>  <Precursor_InChIKey>
LBIYNOAMNIKVKF-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
240.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 2.598 -1.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ}{JISUUUUUUT@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_]^}_c~H_Wx?bOrH_Xa}

>  <Molecule Name>
BTM02010

>  <Molecule Name 2>
BTM02010

>  <InChI>
InChI=1S/C15H28O7/c1-4-9(5-2)7-6-8(3)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h8-13,15-18H,4-7H2,1-3H3,(H,19,20)

>  <InChiKey>
YKKSZIOERBRYER-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)CCC(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-2.916

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02010

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DYNOLYWQCYQCKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCC(CC)CC

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-4-9(5-2)7-6-8(3)10/h8-10H,4-7H2,1-3H3

>  <Precursor_InChIKey>
DYNOLYWQCYQCKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPzKJIKUUUTUP@ !B|wbt^M]}bGwW@m]}_`CW?M]}upI~O}]}uwt

>  <Molecule Name>
BTM02011

>  <Molecule Name 2>
BTM02011

>  <InChI>
InChI=1S/C9H20O4S/c1-4-9(5-2)7-6-8(3)13-14(10,11)12/h8-9H,4-7H2,1-3H3,(H,10,11,12)

>  <InChiKey>
TTYUKSGFLUSMLI-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)CCC(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
-1.3201

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02011

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DYNOLYWQCYQCKX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCC(CC)CC

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-4-9(5-2)7-6-8(3)10/h8-10H,4-7H2,1-3H3

>  <Precursor_InChIKey>
DYNOLYWQCYQCKX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 C 0.0 -1.5 0.0 0
M  V30 32 C 0.0 -2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 3 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUUUW@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|uwp

>  <Molecule Name>
BTM02012

>  <Molecule Name 2>
BTM02012

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h1,19-22,24,26-28H,3-17H2,(H,29,30)

>  <InChiKey>
JTBOQGVCSHJDTK-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCCCCCCC#C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-4.9239

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02012

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZIILFGADWDKMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCCC#C

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)

>  <Precursor_InChIKey>
DZIILFGADWDKMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 0.0 -1.5 0.0 0
M  V30 24 C 0.0 -2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 3 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjjjjl@@ !B_g?p_[]}mwrw_Wy?mwrw_[]|m?vw_K_}mwrw?[]|mwvw_K]}mwrw_[]|mwvw?P

>  <Molecule Name>
BTM02013

>  <Molecule Name 2>
BTM02013

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h1H,3-18H2,(H,21,22)(H,23,24)

>  <InChiKey>
QAFMXEYVKOIQNU-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCCC#C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-3.9583

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02013

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZIILFGADWDKMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCCC#C

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)

>  <Precursor_InChIKey>
DZIILFGADWDKMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 18.1865 1.0 0.0 0
M  V30 16 C 17.3205 -0.5 0.0 0
M  V30 17 C 19.0525 1.5 0.0 0
M  V30 18 C 17.3205 1.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 15.5884 -1.5 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 12.1243 -1.5 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 7.7942 0.9999 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 4.3301 1.0 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.866 1.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PN@@@DBNIMKLbfbTTrVfbJbrTVRTVRbrTDTZjjjjZfjZijfjZ`BLhZndX !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpH@m]|MswW_Gx?MswW_C\}uwq~Os\}uwpwO]]|Msu~@M]|MswW_C\}_`CW_C\}uwpwOWx@

>  <Molecule Name>
BTM02014

>  <Molecule Name 2>
BTM02014

>  <InChI>
InChI=1S/C36H58O7/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(25(3)4)42-36-33(39)31(37)32(38)34(43-36)35(40)41/h14-16,20-21,30-34,36-39H,3,9-13,17-19,22-23H2,1-2,4-8H3,(H,40,41)/b26-15+,27-16+,28-20+,29-21+

>  <InChiKey>
RRBVJOXMZRCGHT-RLROCYJYSA-N

>  <SMILES>
CC(=C)C(OC1OC(C(O)=O)C(C(C1O)O)O)CC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H58O7

>  <Major_Isotope_Mass>
602.418254

>  <ALogP>
5.4511

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02014

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLUBMMAQMKVTGL-RLROCYJYSA-N

>  <Precursor_SMILE>
CC(=C)C(O)CC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

>  <Precursor_InChI>
InChI=1S/C30H50O/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(31)25(3)4/h14-16,20-21,30-31H,3,9-13,17-19,22-23H2,1-2,4-8H3/b26-15+,27-16+,28-20+,29-21+

>  <Precursor_InChIKey>
JLUBMMAQMKVTGL-RLROCYJYSA-N

>  <Precursor_Major_Isotope_Mass>
426.3861

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -2.2499 0.0 0
M  V30 2 O 30.0788 -2.2499 0.0 0
M  V30 3 O 27.0788 -2.25 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 28.5788 -3.7499 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0 CFG=2
M  V30 7 C 27.2798 1.5 0.0 0
M  V30 8 C 25.9807 -0.75 0.0 0
M  V30 9 C 28.5788 2.25 0.0 0
M  V30 10 C 25.9807 2.25 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 23.3826 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 18.1865 -2.25 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 11.6913 1.5 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 6.4951 1.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 1.299 1.5 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTPBH@HDLB@@cIIChhbhleEdeEdhleEjijZijfjZijBb`cRBjiZ@ !BmGos^x`BupJH_Wx?b@JH_]]}bGvH?Ha}_`BH@ha}b@JH_Wx@bOrH_X`BbGvH@gx?bGvH?Ha}b@I~Oxa}b@JH_Xc|_c|

>  <Molecule Name>
BTM02015

>  <Molecule Name 2>
BTM02015

>  <InChI>
InChI=1S/C30H50O4S/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(25(3)4)34-35(31,32)33/h14-16,20-21,30H,3,9-13,17-19,22-23H2,1-2,4-8H3,(H,31,32,33)/b26-15+,27-16+,28-20+,29-21+

>  <InChiKey>
QHVXOTLRGVQPDY-RLROCYJYSA-N

>  <SMILES>
CC(=C)C(OS(O)(=O)=O)CC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H50O4S

>  <Major_Isotope_Mass>
506.342981

>  <ALogP>
7.047

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02015

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLUBMMAQMKVTGL-RLROCYJYSA-N

>  <Precursor_SMILE>
CC(=C)C(O)CC/C(/C)=C/CC/C(/C)=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

>  <Precursor_InChI>
InChI=1S/C30H50O/c1-24(2)14-11-17-28(7)20-12-18-26(5)15-9-10-16-27(6)19-13-21-29(8)22-23-30(31)25(3)4/h14-16,20-21,30-31H,3,9-13,17-19,22-23H2,1-2,4-8H3/b26-15+,27-16+,28-20+,29-21+

>  <Precursor_InChIKey>
JLUBMMAQMKVTGL-RLROCYJYSA-N

>  <Precursor_Major_Isotope_Mass>
426.3861

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 O 2.598 3.0 0.0 0
M  V30 9 C 4.3301 3.0 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 6.0621 2.9999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 7.7942 1.0 0.0 0
M  V30 21 C 4.3301 -2.9999 0.0 0
M  V30 22 C 8.6602 1.5 0.0 0
M  V30 23 C 3.4641 -3.4999 0.0 0
M  V30 24 C 8.6602 2.5 0.0 0
M  V30 25 C 3.4641 -4.4999 0.0 0
M  V30 26 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekAp@@HIrVkIMrsZ}jjkbTuUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}_`CW_M]|Msu~@M]|Mst

>  <Molecule Name>
BTM02016

>  <Molecule Name 2>
BTM02016

>  <InChI>
InChI=1S/C19H36O7/c1-3-5-7-8-10-12-13(11-9-6-4-2)25-19-16(22)14(20)15(21)17(26-19)18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)

>  <InChiKey>
BPWMBWAWXSNXIH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H36O7

>  <Major_Isotope_Mass>
376.246103

>  <ALogP>
-4.9328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02016

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAIXKKLECRWLIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CCCCC

>  <Precursor_InChI>
InChI=1S/C13H28O/c1-3-5-7-8-10-12-13(14)11-9-6-4-2/h13-14H,3-12H2,1-2H3

>  <Precursor_InChIKey>
HAIXKKLECRWLIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 O 7.4282 0.6339 0.0 0
M  V30 3 O 6.4282 2.366 0.0 0
M  V30 4 O 6.0621 0.9999 0.0 0
M  V30 5 O 7.7942 1.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0 CFG=2
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.9282 -1.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 7.7942 -2.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 8.6602 -3.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdq@R@HHpP@QddatRRRRVVjjjjjEJ@@ !BWrfUDH`B_c}~@Hc|u?rH_]]}bOsW?Ha}uwvH?M_|bGvH?@

>  <Molecule Name>
BTM02017

>  <Molecule Name 2>
BTM02017

>  <InChI>
InChI=1S/C13H28O4S/c1-3-5-7-8-10-12-13(11-9-6-4-2)17-18(14,15)16/h13H,3-12H2,1-2H3,(H,14,15,16)

>  <InChiKey>
MPKVEGUJLSLNAM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OS(O)(=O)=O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H28O4S

>  <Major_Isotope_Mass>
280.17083

>  <ALogP>
-3.3369

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02017

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAIXKKLECRWLIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CCCCC

>  <Precursor_InChI>
InChI=1S/C13H28O/c1-3-5-7-8-10-12-13(14)11-9-6-4-2/h13-14H,3-12H2,1-2H3

>  <Precursor_InChIKey>
HAIXKKLECRWLIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.0 1.4999 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 C 0.0 2.5 0.0 0
M  V30 21 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}vheYJuUUUUUU@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BUsuHoWy__e}HoP

>  <Molecule Name>
BTM02018

>  <Molecule Name 2>
BTM02018

>  <InChI>
InChI=1S/C14H24O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h7-12,14-17H,2-6H2,1H3,(H,18,19)

>  <InChiKey>
OHWBZJDXSRWAMM-UHFFFAOYSA-N

>  <SMILES>
C(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C2CCCCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O7

>  <Major_Isotope_Mass>
304.152203

>  <ALogP>
-2.763

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02018

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSUNAQVHOHLMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(O)C1CCCCC1

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3

>  <Precursor_InChIKey>
JMSUNAQVHOHLMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.2499 0.0 0
M  V30 2 O 4.098 -2.25 0.0 0
M  V30 3 O 1.098 -2.25 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0 CFG=2
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 0.0 2.2499 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 0.0 3.75 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJYKSVjjjhj`@ !BmGos^x`BupJHoX`B_c~H_Wx@b@JH@gx@

>  <Molecule Name>
BTM02019

>  <Molecule Name 2>
BTM02019

>  <InChI>
InChI=1S/C8H16O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10,11)

>  <InChiKey>
YDBCNUITHOBRAL-UHFFFAOYSA-N

>  <SMILES>
C(C)(OS(O)(=O)=O)C1CCCCC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O4S

>  <Major_Isotope_Mass>
208.07693

>  <ALogP>
-1.1671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02019

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSUNAQVHOHLMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(O)C1CCCCC1

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3

>  <Precursor_InChIKey>
JMSUNAQVHOHLMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}kheMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}uwpwOP

>  <Molecule Name>
BTM02020

>  <Molecule Name 2>
BTM02020

>  <InChI>
InChI=1S/C14H26O7/c1-3-5-6-7-8(4-2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
FNJJSYUCGIRZCQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-3.4928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02020

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMRPBPVERJPACX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
NMRPBPVERJPACX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzIKIZjjjJh@ !BWrfUDH`B_c}~@H`BupJH_]]}b@JH_X`B

>  <Molecule Name>
BTM02021

>  <Molecule Name 2>
BTM02021

>  <InChI>
InChI=1S/C8H18O4S/c1-3-5-6-7-8(4-2)12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
LFLCNBLTOXIVOQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-1.8969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02021

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMRPBPVERJPACX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
NMRPBPVERJPACX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 N 1.299 0.0 0.0 0
M  V30 17 C 1.848 -2.049 0.0 0
M  V30 18 C 3.348 -2.049 0.0 0
M  V30 19 C 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeap@O@PSdmVR[efu~fDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|mOlK~s\}_`@

>  <Molecule Name>
BTM02022

>  <Molecule Name 2>
BTM02022

>  <InChI>
InChI=1S/C12H23NO7/c1-12(2,13(3)4)5-19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,5H2,1-4H3,(H,17,18)

>  <InChiKey>
VRXRXZMXXXETQA-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(N(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H23NO7

>  <Major_Isotope_Mass>
293.147452

>  <ALogP>
-1.2815

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02022

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(N(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

>  <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0933 0.0 0.0 0
M  V30 3 O 9.0933 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0933 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0 CHG=1
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 C 3.1471 -1.299 0.0 0
M  V30 15 C 2.3971 0.0 0.0 0
M  V30 16 O 3.8971 -3.0 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 4.6471 2.799 0.0 0
M  V30 19 C 5.3971 1.4999 0.0 0
M  V30 20 O 2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeapDI@PSfoYeNQSQJJYRKRTRfjjjjjj@@ !B|Kwp_Gy?m?wpoWy?|Gq~_{^}|Kwpo[]|u@^KAwy?m{vKNMPxmwp

>  <Molecule Name>
BTM02023

>  <Molecule Name 2>
BTM02023

>  <InChI>
InChI=1S/C12H23NO7/c1-12(2,5-14)13(3,4)10-8(17)6(15)7(16)9(20-10)11(18)19/h6-10,14-17H,5H2,1-4H3/p+1

>  <InChiKey>
QFOWIAZFGBTYGI-UHFFFAOYSA-O

>  <SMILES>
C(C(C)([N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24NO7

>  <Major_Isotope_Mass>
294.155277

>  <ALogP>
-3.0448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02023

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(N(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

>  <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 N 1.299 0.0 0.0 0
M  V30 9 C 1.848 -2.049 0.0 0
M  V30 10 C 3.348 -2.049 0.0 0
M  V30 11 C 1.299 1.5 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvB`NaLH@cIICeHhmUUP@@ !B|wbt^M]}bGwW?M]}u?rt^?M{uwu~@@

>  <Molecule Name>
BTM02024

>  <Molecule Name 2>
BTM02024

>  <InChI>
InChI=1S/C6H15NO4S/c1-6(2,7(3)4)5-11-12(8,9)10/h5H2,1-4H3,(H,8,9,10)

>  <InChiKey>
BNWYEPIPOVIQAZ-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(N(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H15NO4S

>  <Major_Isotope_Mass>
197.072179

>  <ALogP>
0.3144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02024

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(N(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3

>  <Precursor_InChIKey>
XRIBIDPMFSLGFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 22.0836 1.5 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPN@@@DBNIMKDfyYm^}UUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02025

>  <Molecule Name 2>
BTM02025

>  <InChI>
InChI=1S/C25H48O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)31-25-22(28)20(26)21(27)23(32-25)24(29)30/h19-23,25-28H,3-18H2,1-2H3,(H,29,30)

>  <InChiKey>
VKLNYZKTIVWJQO-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H48O7

>  <Major_Isotope_Mass>
460.340004

>  <ALogP>
-6.6608

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02025

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYWIOWTBOREMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h19-20H,3-18H2,1-2H3

>  <Precursor_InChIKey>
QXYWIOWTBOREMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.3079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0 CFG=2
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 14.7224 1.0 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}@R@HHpP@QddatVRRRRRRRVjjjjjjjEJ@@ !Bu@^KA?A|mwsp__A|_g?p__A||Gwp_OA}|Gsp__A||Gwp_OA}|Gsp__A||Gwp_@

>  <Molecule Name>
BTM02026

>  <Molecule Name 2>
BTM02026

>  <InChI>
InChI=1S/C19H40O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)23-24(20,21)22/h19H,3-18H2,1-2H3,(H,20,21,22)

>  <InChiKey>
HYRUSNJYYFJOTM-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H40O4S

>  <Major_Isotope_Mass>
364.264731

>  <ALogP>
-5.0649

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02026

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYWIOWTBOREMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h19-20H,3-18H2,1-2H3

>  <Precursor_InChIKey>
QXYWIOWTBOREMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.3079

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0297 9.486 0.0 0
M  V30 2 C 4.6396 8.0303 0.0 0
M  V30 3 C 5.7053 6.9646 0.0 0
M  V30 4 C 3.1838 7.6402 0.0 0
M  V30 5 C 5.3152 5.5088 0.0 0
M  V30 6 C 2.7938 6.1844 0.0 0
M  V30 7 C 3.8595 5.1187 0.0 0 CFG=2
M  V30 8 C 6.3809 4.4431 0.0 0
M  V30 9 C 3.4694 3.663 0.0 0 CFG=2
M  V30 10 C 5.9908 2.9874 0.0 0
M  V30 11 C 4.5351 2.5973 0.0 0 CFG=1
M  V30 12 C 2.0136 3.2729 0.0 0
M  V30 13 C 4.145 1.1415 0.0 0 CFG=1
M  V30 14 C 1.6235 1.8171 0.0 0
M  V30 15 C 2.6892 0.7514 0.0 0 CFG=2
M  V30 16 C 4.9658 -0.1224 0.0 0
M  V30 17 C 2.6104 -0.7535 0.0 0 CFG=2
M  V30 18 C 1.253 0.4802 0.0 0
M  V30 19 C 4.0174 -1.2936 0.0 0
M  V30 20 O 1.3197 -0.1344 0.0 0
M  V30 21 C 1.3464 -1.5743 0.0 0
M  V30 22 C 0.0 -0.7535 0.0 0
M  V30 23 C 0.238 -2.6492 0.0 0
M  V30 24 O -0.1075 -2.1498 0.0 0
M  V30 25 C -1.3052 0.0 0.0 0
M  V30 26 C -1.3052 -3.0142 0.0 0
M  V30 27 O -1.3052 1.5071 0.0 0
M  V30 28 C -2.6104 -0.7535 0.0 0
M  V30 29 C -1.3052 -4.5213 0.0 0
M  V30 30 C -2.6104 -2.2606 0.0 0
M  V30 31 O -3.9156 0.0 0.0 0
M  V30 32 O 0.0 -5.2749 0.0 0
M  V30 33 O -2.6104 -5.2749 0.0 0
M  V30 34 O -3.9156 -3.0142 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 3 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 6 CFG=1
M  V30 35 1 11 10 CFG=1
M  V30 36 1 14 15
M  V30 37 1 17 19
M  V30 38 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@Lnego`X\bbRfRfRfbTJTrbfTUCDbec`RVusSUUUUUWUUSUULLHQJPrNHI@@ !BFyH[sWyhFyH[dgyhF|t[danRF|u~ZAnRFyI~ZH]ya{jQZCuTh`@[dcuTFyKgdRkxOUQhskvTYyDj~Bixe[l}UCuT

>  <Molecule Name>
BTM02027

>  <Molecule Name 2>
BTM02027

>  <InChI>
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19?,20?,21?,22?,24?,25-,26-/m0/s1

>  <InChiKey>
CQOHDQNOAACQBL-CDEBJCKQSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4[C@@H]([C@H]3CC1)CCC(C4)=O)CC[C@]2(C#C)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H34O8

>  <Major_Isotope_Mass>
474.225368

>  <ALogP>
-0.6943

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02027

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VIKNJXKGJWUCNN-XGXHKTLJSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4[C@@H]([C@H]3CC1)CCC(C4)=O)CC[C@]2(C#C)O)C

>  <Precursor_InChI>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

>  <Precursor_InChIKey>
VIKNJXKGJWUCNN-XGXHKTLJSA-N

>  <Precursor_Major_Isotope_Mass>
298.1932

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -5.25 0.0 0
M  V30 2 C 14.2894 -4.5 0.0 0
M  V30 3 O 12.9904 -5.25 0.0 0
M  V30 4 C 14.2894 -3.0 0.0 0
M  V30 5 O 12.9904 -2.25 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 O 16.8875 0.0 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 14.2894 1.5 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 9.6423 -2.049 0.0 0
M  V30 17 C 11.1423 -2.049 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4952 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVk]rJZIQSIZSEIIBTuUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM02028

>  <Molecule Name 2>
BTM02028

>  <InChI>
InChI=1S/C16H30O8/c1-16(2,8-6-4-3-5-7-9-17)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h10-13,15,17-20H,3-9H2,1-2H3,(H,21,22)

>  <InChiKey>
DIALNUXHIUUHCN-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCCCCCO)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O8

>  <Major_Isotope_Mass>
350.194068

>  <ALogP>
-3.144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02028

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCO)(C)C

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-10(2,12)8-6-4-3-5-7-9-11/h11-12H,3-9H2,1-2H3

>  <Precursor_InChIKey>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 0.4999 -1.366 0.0 0
M  V30 23 C -0.866 -0.9999 0.0 0
M  V30 24 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkUR[efu}UVaJZjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO[S{uwpK~p

>  <Molecule Name>
BTM02029

>  <Molecule Name 2>
BTM02029

>  <InChI>
InChI=1S/C16H30O8/c1-16(2,22)8-6-4-3-5-7-9-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h10-13,15,17-19,22H,3-9H2,1-2H3,(H,20,21)

>  <InChiKey>
BEYKRVWHZMSAKF-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O8

>  <Major_Isotope_Mass>
350.194068

>  <ALogP>
-3.144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02029

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCO)(C)C

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-10(2,12)8-6-4-3-5-7-9-11/h11-12H,3-9H2,1-2H3

>  <Precursor_InChIKey>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.4999 -1.366 0.0 0
M  V30 15 C -0.866 -0.9999 0.0 0
M  V30 16 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpRp@cIICdddeHmUUUT@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xs}lOvO[|HSp

>  <Molecule Name>
BTM02030

>  <Molecule Name 2>
BTM02030

>  <InChI>
InChI=1S/C10H22O5S/c1-10(2,11)8-6-4-3-5-7-9-15-16(12,13)14/h11H,3-9H2,1-2H3,(H,12,13,14)

>  <InChiKey>
VHEQGNSRNPXHEO-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCOS(O)(=O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O5S

>  <Major_Isotope_Mass>
254.118795

>  <ALogP>
-1.5481

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02030

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCO)(C)C

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-10(2,12)8-6-4-3-5-7-9-11/h11-12H,3-9H2,1-2H3

>  <Precursor_InChIKey>
RSVXEWNNIYHBNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 16.4544 0.0 0.0 0
M  V30 4 O 14.7224 1.0 0.0 0
M  V30 5 C 13.8564 -0.5 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 N 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -1.5 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 18.1865 -2.0 0.0 0
M  V30 13 N 16.4544 -2.0 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 O 19.0525 -1.4999 0.0 0
M  V30 16 C 19.9185 0.0 0.0 0
M  V30 17 C 16.4544 -3.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 C 15.5884 -3.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 21.6506 0.0 0.0 0
M  V30 23 O 14.7224 -3.0 0.0 0
M  V30 24 O 15.5884 -4.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 N 21.6506 0.9999 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 O 23.3826 0.0 0.0 0
M  V30 30 O 22.5166 -1.4999 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.9282 -1.4999 0.0 0
M  V30 33 C 6.0621 -2.0 0.0 0
M  V30 34 C 6.0621 -3.0 0.0 0
M  V30 35 C 6.9282 -3.4999 0.0 0
M  V30 36 C 6.9282 -4.5 0.0 0
M  V30 37 C 7.7942 -4.9999 0.0 0
M  V30 38 C 7.7942 -6.0 0.0 0
M  V30 39 C 8.6602 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enV\NH@NCIlMGFnck`@cIEEeDeDieddheChbdddjZjiijjfjfZZj@PnPT !BupJH@gx@uwvH_]\Bb@I~O}]}bGvH_]]}upI~Ox`BupKW_Xa}uwwW@h`B_c?W?M]}_`BH_]\B_c~H@m]}_c?W_Wx?bGu~Oxa}_c~H_P

>  <Molecule Name>
BTM02031

>  <Molecule Name 2>
BTM02031

>  <InChI>
InChI=1S/C28H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(35)39-21-23(27(36)30-20-25(33)34)31-24(32)19-18-22(29)28(37)38/h6-7,9-10,22-23H,2-5,8,11-21,29H2,1H3,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/b7-6-,10-9-

>  <InChiKey>
YJQQAIHTFUJTEA-HZJYTTRNSA-N

>  <SMILES>
C(=O)(CCCCCCC/C=C\C/C=C\CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H47N3O7S

>  <Major_Isotope_Mass>
569.313472

>  <ALogP>
-3.4983

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02031

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWMYSQUTZRHAT-HZJYTTRNSA-N

>  <Precursor_SMILE>
ClC(=O)CCCCCCC/C=C\C/C=C\CCCCC

>  <Precursor_InChI>
InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9-

>  <Precursor_InChIKey>
FBWMYSQUTZRHAT-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
298.2063

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 O 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 O 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 O 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAh@@HIrVk^STZS\lvojjjbTuUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02032

>  <Molecule Name 2>
BTM02032

>  <InChI>
InChI=1S/C14H26O11/c15-1-2-21-3-4-22-5-6-23-7-8-24-14-11(18)9(16)10(17)12(25-14)13(19)20/h9-12,14-18H,1-8H2,(H,19,20)

>  <InChiKey>
VPKYNFSMQMGNDL-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O11

>  <Major_Isotope_Mass>
370.147512

>  <ALogP>
-2.9348

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02032

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWHCKJMYHZGTIT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCO)O

>  <Precursor_InChI>
InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2

>  <Precursor_InChIKey>
UWHCKJMYHZGTIT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.1154

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.7499 0.0 0
M  V30 2 N 1.299 0.0 0.0 0 CHG=1
M  V30 3 O 1.299 1.4999 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 O -1.299 1.5 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 13 N -1.299 -4.4999 0.0 0 CHG=1
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 O -2.598 -5.2499 0.0 0
M  V30 17 O 0.0 -5.2499 0.0 0 CHG=-1
M  V30 18 C -5.1961 2.25 0.0 0
M  V30 19 O -1.299 4.5 0.0 0
M  V30 20 C -3.8971 4.5 0.0 0
M  V30 21 C -6.4951 1.5 0.0 0
M  V30 22 C -5.1961 3.75 0.0 0
M  V30 23 O -3.8971 6.0 0.0 0
M  V30 24 O -6.4951 0.0 0.0 0
M  V30 25 O -7.7942 2.25 0.0 0
M  V30 26 O -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{QhAHF@aeoARwhypeGFdOYEMEDeDhXeCLhaJsUhHHjfjjZH@@ !B_`BH@m_|u{u~@Gx?u?sW?M^}_`CWoWx@M?s~wx`Bu?sWoTa}mwuW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM02033

>  <Molecule Name 2>
BTM02033

>  <InChI>
InChI=1S/C13H14N2O11/c1-4-2-5(14(21)22)3-6(15(23)24)10(4)25-13-9(18)7(16)8(17)11(26-13)12(19)20/h2-3,7-9,11,13,16-18H,1H3,(H,19,20)

>  <InChiKey>
JXHNHIVTANURKJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O11

>  <Major_Isotope_Mass>
374.059759

>  <ALogP>
1.4742

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02033

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXVONLUNISGICL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

>  <Precursor_InChIKey>
ZXVONLUNISGICL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0276

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 N -0.866 1.0 0.0 0 CHG=1
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 O 0.0 1.5 0.0 0
M  V30 14 O -1.732 1.5 0.0 0 CHG=-1
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 N -2.598 -1.9999 0.0 0 CHG=1
M  V30 17 O -3.4641 -1.4999 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiPJAA^`cACVCD@PJ[]zX}ddatTTTSTTyZ``fI`@@ !B|wbt^Hb}uwvH?Ha}_`A~Oxc|b@KW?Ha}uwu~@Hc|_`BHoP

>  <Molecule Name>
BTM02034

>  <Molecule Name 2>
BTM02034

>  <InChI>
InChI=1S/C7H6N2O8S/c1-4-2-5(8(10)11)3-6(9(12)13)7(4)17-18(14,15)16/h2-3H,1H3,(H,14,15,16)

>  <InChiKey>
LVJPHSGXKYTUNG-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6N2O8S

>  <Major_Isotope_Mass>
277.984486

>  <ALogP>
2.8836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02034

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXVONLUNISGICL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

>  <Precursor_InChIKey>
ZXVONLUNISGICL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0276

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 N 15.5884 -0.5 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 31 C 16.4544 0.0 0.0 0
M  V30 32 O 17.3205 0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_jAH@BNCImlMGFncko`@cIEEeDeDieddheChcSUUMMUTuTr`@@ !BupJH@gx@uwvH_]\Bb@I~O}]}bGwW_Xa}upI~Ox`B_c?W_Xa}bGwW@h`Bb@I~O}]}_`BH_]\B_c~H@m]}uwt

>  <Molecule Name>
BTM02035

>  <Molecule Name 2>
BTM02035

>  <InChI>
InChI=1S/C18H29N5O8S/c19-12(17(29)30)5-6-14(25)23-13(16(28)22-9-15(26)27)10-32-18(31)21-8-4-2-1-3-7-20-11-24/h12-13H,1-10,19H2,(H,21,31)(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
UULHCTIRWGPHEL-UHFFFAOYSA-N

>  <SMILES>
O=C=NCCCCCCNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N5O8S

>  <Major_Isotope_Mass>
475.173684

>  <ALogP>
-4.7703

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02035

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRAMGCGOFNQTLD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NCCCCCCN=C=O

>  <Precursor_InChI>
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2

>  <Precursor_InChIKey>
RRAMGCGOFNQTLD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0898

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 C 27.2798 0.0 0.0 0
M  V30 4 O 24.6817 1.5 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 N 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -2.25 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 29.8778 -3.0 0.0 0
M  V30 13 N 27.2798 -3.0 0.0 0
M  V30 14 C 19.4855 0.0 0.0 0
M  V30 15 O 31.1769 -2.2499 0.0 0
M  V30 16 C 32.4759 0.0 0.0 0
M  V30 17 C 27.2798 -4.5 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 33.7749 -0.75 0.0 0
M  V30 20 C 25.9807 -5.25 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 35.074 0.0 0.0 0
M  V30 23 O 24.6817 -4.5 0.0 0
M  V30 24 O 25.9807 -6.75 0.0 0
M  V30 25 C 15.5884 -0.75 0.0 0
M  V30 26 N 35.074 1.4999 0.0 0
M  V30 27 C 36.373 -0.75 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 O 37.6721 0.0 0.0 0
M  V30 30 O 36.373 -2.2499 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 11.6913 0.0 0.0 0
M  V30 33 C 10.3923 -0.75 0.0 0
M  V30 34 C 9.0932 0.0 0.0 0
M  V30 35 C 7.7942 -0.75 0.0 0
M  V30 36 C 6.4951 0.0 0.0 0
M  V30 37 C 5.1961 -0.75 0.0 0
M  V30 38 C 3.8971 0.0 0.0 0
M  V30 39 C 2.598 -0.75 0.0 0
M  V30 40 C 1.299 0.0 0.0 0
M  V30 41 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQRNH@BNCIlMGFnck`@cIEEeDeDieddheChbddddjZjiijjfjfjjjh@@ !BupJH@gx@uwvH_]_|bOq~O}]}bGvH_]]}upI~Ox`BupKW_Xa}uwwW?Hc|_c?W@m]}_`BH_]\B_c~H@m]}upKWo]\BuwwW@m]}u?sW_]\Buwt

>  <Molecule Name>
BTM02036

>  <Molecule Name 2>
BTM02036

>  <InChI>
InChI=1S/C29H54N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-29(40)41-22-24(27(37)32-21-26(35)36)33-25(34)19-18-23(30)28(38)39/h23-24H,2-22,30H2,1H3,(H,31,40)(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
ZQKHWLSTQAPJKJ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H54N4O7S

>  <Major_Isotope_Mass>
602.371321

>  <ALogP>
-7.3276

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02036

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWDQYHPOSSHSAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)N=C=O

>  <Precursor_InChI>
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

>  <Precursor_InChIKey>
QWDQYHPOSSHSAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.2875

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 N 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 O 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgap@I@PSfkNrJZIQSIZEIIIIIBTuUUUMUUUU@@@ !Bu{wW@gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c}~@Hb}b@JHoXc|bKvH?Hb}bOrHoX`BbKvH?Hb}

>  <Molecule Name>
BTM02037

>  <Molecule Name 2>
BTM02037

>  <InChI>
InChI=1S/C20H37NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(22)21-19-17(25)15(23)16(24)18(28-19)20(26)27/h15-19,23-25H,2-13H2,1H3,(H,21,22)(H,26,27)

>  <InChiKey>
YXECNLAHDDPWTP-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO7

>  <Major_Isotope_Mass>
403.257003

>  <ALogP>
-5.6676

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02037

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QEALYLRSRQDCRA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16)

>  <Precursor_InChIKey>
QEALYLRSRQDCRA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.2249

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.1243 -0.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 C 11.2583 0.0 0.0 0
M  V30 6 N 15.5884 -0.5 0.0 0
M  V30 7 C 14.7224 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 1.5 0.0 0
M  V30 11 N 15.5884 1.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 O 16.4544 1.0 0.0 0
M  V30 14 C 17.3205 -0.5 0.0 0
M  V30 15 C 15.5884 2.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 16.4544 3.0 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 O 17.3205 2.5 0.0 0
M  V30 22 O 16.4544 4.0 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 N 19.0525 -1.4999 0.0 0
M  V30 25 C 19.9185 0.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 O 20.7846 -0.5 0.0 0
M  V30 28 O 19.9185 0.9999 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elT\FH@JENiCBjem`@cIDeDeDieddheChbddjjjZZjijijjh@@ !BupJH@m]}bGwW@gx?b@KW_]]}bGvH_Wx?upJH?H`BuwvH_Xa}upI~Oxc|b@I~@M]}bGu~O}\Bb@JH_X`BbGvH@ha}b@H

>  <Molecule Name>
BTM02038

>  <Molecule Name 2>
BTM02038

>  <InChI>
InChI=1S/C25H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-35-19-21(24(32)27-18-23(30)31)28-22(29)16-15-20(26)25(33)34/h20-21H,2-19,26H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
MRMFLLVHKDKIAC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H47N3O6S

>  <Major_Isotope_Mass>
517.318557

>  <ALogP>
-6.3472

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02038

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKOTZBXSNOGCIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCBr

>  <Precursor_InChI>
InChI=1S/C15H31Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-15H2,1H3

>  <Precursor_InChIKey>
JKOTZBXSNOGCIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.1609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 O 1.732 -0.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 1.732 -3.5 0.0 0
M  V30 9 C 3.4641 -3.4999 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.9999 0.0 0
M  V30 12 O 3.4641 -4.4999 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 5.1961 -3.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 O 3.4641 1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 3.4641 2.5 0.0 0
M  V30 24 O 4.3301 3.0 0.0 0
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 C 1.732 2.5 0.0 0
M  V30 27 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVkY{dTtRbfRttRRQf`eMUUUUUUSU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwq~O}]|MstwOWx@uwq~@C\}uwq~Op

>  <Molecule Name>
BTM02039

>  <Molecule Name 2>
BTM02039

>  <InChI>
InChI=1S/C18H32O9/c1-5-7-11(10(6-2)8-25-17(24)9(3)4)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h9-15,18-21H,5-8H2,1-4H3,(H,22,23)

>  <InChiKey>
SFPZDJVQYHPSHY-UHFFFAOYSA-N

>  <SMILES>
O(C(C(CC)COC(=O)C(C)C)CCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O9

>  <Major_Isotope_Mass>
392.204633

>  <ALogP>
-2.5681

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02039

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQRIGCXMIPFTKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CC)COC(=O)C(C)C)CCC

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3

>  <Precursor_InChIKey>
QQRIGCXMIPFTKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.4999 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@r@HHpSW`AFRRGQQIIFZKUUUTu@@@ !BraA@J]_|_c}~@M\Bb@KW_Wx@bGwW?M_|bOsW_Wx?upKW_Wx@

>  <Molecule Name>
BTM02040

>  <Molecule Name 2>
BTM02040

>  <InChI>
InChI=1S/C12H24O6S/c1-5-7-11(18-19(14,15)16)10(6-2)8-17-12(13)9(3)4/h9-11H,5-8H2,1-4H3,(H,14,15,16)

>  <InChiKey>
SALVUHJGYQJTKC-UHFFFAOYSA-N

>  <SMILES>
O(C(C(CC)COC(=O)C(C)C)CCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O6S

>  <Major_Isotope_Mass>
296.129359

>  <ALogP>
-0.9722

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02040

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQRIGCXMIPFTKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CC)COC(=O)C(C)C)CCC

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3

>  <Precursor_InChIKey>
QQRIGCXMIPFTKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUUUMP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM02041

>  <Molecule Name 2>
BTM02041

>  <InChI>
InChI=1S/C16H28O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,10-14,16-19H,4,6-8H2,1-3H3,(H,20,21)

>  <InChiKey>
QMCKUWSKPRSFKO-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCC=C(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.1806

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02041

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

>  <Precursor_InChIKey>
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZjjfhz`@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM02042

>  <Molecule Name 2>
BTM02042

>  <InChI>
InChI=1S/C10H20O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,11,12,13)

>  <InChiKey>
GZJUFFJXFFWFQS-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCC=C(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
1.4153

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02042

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

>  <Precursor_InChIKey>
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 9 11
M  V30 24 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rrbTfkUUUUUUUVCQrS@@ !Bo`BH@e_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}u?q~Owx?u{u~@Ha}bGt

>  <Molecule Name>
BTM02043

>  <Molecule Name 2>
BTM02043

>  <InChI>
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9+,10-,11?,12?,13?,14?,16?/m1/s1

>  <InChiKey>
CLJGMBYGTHRUNF-JQIDEFKOSA-N

>  <SMILES>
C1[C@H](C[C@H]([C@@H](C1)[C@H](C)C)OC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.9884

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02043

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOOLISFMXDJSKH-KXUCPTDWSA-N

>  <Precursor_SMILE>
C1[C@H](C[C@H]([C@@H](C1)[C@H](C)C)O)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

>  <Precursor_InChIKey>
NOOLISFMXDJSKH-KXUCPTDWSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=1
M  V30 7 C -1.299 0.0 0.0 0 CFG=2
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 12 C 0.0 2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15 CFG=3
M  V30 15 1 11 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJIQI[VjjjjrhrV@@ !BPA[JK}^}_`A~O}]}bKwW?Gx?_c?WoWx@bKvHoP

>  <Molecule Name>
BTM02044

>  <Molecule Name 2>
BTM02044

>  <InChI>
InChI=1S/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)/t8-,9+,10-/m1/s1

>  <InChiKey>
YGXQDFHBCKKFGL-KXUCPTDWSA-N

>  <SMILES>
C1[C@H](C[C@H]([C@@H](C1)[C@H](C)C)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.6075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02044

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOOLISFMXDJSKH-KXUCPTDWSA-N

>  <Precursor_SMILE>
C1[C@H](C[C@H]([C@@H](C1)[C@H](C)C)O)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

>  <Precursor_InChIKey>
NOOLISFMXDJSKH-KXUCPTDWSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 0.4999 -1.366 0.0 0
M  V30 23 C -0.866 -0.9999 0.0 0
M  V30 24 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkUrJZIQSIZSHiRBTuUUUUMUT@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOq_Eha}UR?s^wx?bGu~Ou|VbGuUKp

>  <Molecule Name>
BTM02045

>  <Molecule Name 2>
BTM02045

>  <InChI>
InChI=1S/C16H28O8/c1-5-16(4,8-6-7-15(2,3)22)24-14-11(19)9(17)10(18)12(23-14)13(20)21/h5,9-12,14,17-19,22H,1,6-8H2,2-4H3,(H,20,21)

>  <InChiKey>
PDXVPQAYCSGPMT-UHFFFAOYSA-N

>  <SMILES>
CC(C)(O)CCCC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-0.8859

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02045

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SRPFYGUVQUDURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(O)CCCC(O)(C)C=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3

>  <Precursor_InChIKey>
SRPFYGUVQUDURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -5.25 0.0 0
M  V30 2 C 11.6913 -4.5 0.0 0
M  V30 3 O 10.3923 -5.25 0.0 0
M  V30 4 C 11.6913 -3.0 0.0 0
M  V30 5 O 10.3923 -2.25 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 12.9904 -0.75 0.0 0
M  V30 10 O 9.0933 0.0 0.0 0
M  V30 11 C 11.6913 0.0 0.0 0
M  V30 12 O 14.2894 0.0 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 11.6913 1.5 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 7.0442 -2.049 0.0 0
M  V30 17 C 8.5442 -2.049 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 O 1.848 -2.049 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 3.348 -2.049 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkErJZIQSIZSEJSBTuUUUUUUL@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwssnC\}MKcW_@

>  <Molecule Name>
BTM02046

>  <Molecule Name 2>
BTM02046

>  <InChI>
InChI=1S/C16H28O8/c1-5-16(4,22)8-6-7-15(2,3)24-14-11(19)9(17)10(18)12(23-14)13(20)21/h5,9-12,14,17-19,22H,1,6-8H2,2-4H3,(H,20,21)

>  <InChiKey>
RINIISUMJPOROM-UHFFFAOYSA-N

>  <SMILES>
CC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)CCCC(O)(C)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-0.8859

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02046

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SRPFYGUVQUDURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(O)CCCC(O)(C)C=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3

>  <Precursor_InChIKey>
SRPFYGUVQUDURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ~ljIQZmUUUUP@P@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_Gz?MstwOWz?

>  <Molecule Name>
BTM02047

>  <Molecule Name 2>
BTM02047

>  <InChI>
InChI=1S/C15H20O7/c16-10-11(17)13(14(19)20)22-15(12(10)18)21-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10-13,15-18H,4,7-8H2,(H,19,20)

>  <InChiKey>
YOSCEDHKXUAGCX-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
-0.6448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02047

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCCO

>  <Precursor_InChI>
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

>  <Precursor_InChIKey>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyIQIGZuU@@@@ !BbscTNK^}|Kvw_K^}mwrwo[^|_g~wo[^}_g|

>  <Molecule Name>
BTM02048

>  <Molecule Name 2>
BTM02048

>  <InChI>
InChI=1S/C9H12O4S/c10-14(11,12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11,12)

>  <InChiKey>
YLMGHAIVYBOKKH-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
0.9511

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02048

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCCO

>  <Precursor_InChI>
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

>  <Precursor_InChIKey>
VAJVDSVGBWFCLW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.8564 -1.5 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 14.7224 0.0 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 Br 15.5884 -0.5 0.0 0
M  V30 6 O 12.1243 -0.5 0.0 0
M  V30 7 P 11.2583 0.0 0.0 0
M  V30 8 O 11.2583 -1.0 0.0 0
M  V30 9 O 11.2583 1.0 0.0 0
M  V30 10 O 10.3923 -0.5 0.0 0
M  V30 11 C 12.1243 1.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 12.1243 2.5 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 Br 11.2583 3.0 0.0 0
M  V30 16 C 12.9903 3.0 0.0 0
M  V30 17 S 7.7942 0.0 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 Br 12.9903 4.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Br 9.5262 -2.0 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.0621 1.0 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 5.1961 1.5 0.0 0
M  V30 27 N 6.9282 1.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 6.9282 2.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 7.7942 3.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 8.6602 2.5 0.0 0
M  V30 35 O 7.7942 4.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enV\EN@FelZNAIImhTZVPLPcDX|GLPHHRqBlSHheeIddhidmheEMdeEKJjfjjjjjfZjZf@@@ !B_`CW@h`Bu{vHoX`B|wbt^Hb}eQBH?E|VbKws^yTPbOq~Ou|VbKvHoXc|bKu~@Hc|bOsW?Gx@bKwWoXc|upJHoWx@u{u~Oxc|_`BHoP

>  <Molecule Name>
BTM02049

>  <Molecule Name 2>
BTM02049

>  <InChI>
InChI=1S/C19H31Br5N3O10PS/c20-3-11(23)7-35-38(34,36-8-12(24)4-21)37-9-13(5-22)39-10-15(18(31)26-6-17(29)30)27-16(28)2-1-14(25)19(32)33/h11-15H,1-10,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
KKFMYLZTAMAEJP-UHFFFAOYSA-N

>  <SMILES>
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31Br5N3O10PS

>  <Major_Isotope_Mass>
918.738462

>  <ALogP>
1.5976

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02049

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PQYJRMFWJJONBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br

>  <Precursor_InChI>
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

>  <Precursor_InChIKey>
PQYJRMFWJJONBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
691.5808

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 14.7224 1.0 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 Br 16.4544 0.0 0.0 0
M  V30 6 O 12.9903 0.0 0.0 0
M  V30 7 P 12.1243 -0.5 0.0 0
M  V30 8 O 12.9903 -1.0 0.0 0
M  V30 9 O 12.1243 -1.5 0.0 0
M  V30 10 O 11.2583 0.0 0.0 0
M  V30 11 C 11.2583 -2.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 11.2583 -3.0 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 Br 12.1243 -3.5 0.0 0
M  V30 16 C 10.3923 -3.5 0.0 0
M  V30 17 Br 9.5262 1.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 Br 10.3923 -4.5 0.0 0
M  V30 20 S 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.0621 1.0 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 5.1961 1.5 0.0 0
M  V30 27 N 6.9282 1.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 6.9282 2.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 7.7942 3.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 8.6602 2.5 0.0 0
M  V30 35 O 7.7942 4.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enV\EN@FelZNAIImhTZVPLPcDX|GLPKDRqL`cHheeIddhimdheEMdeEKJjfjjjjjfZjZf@@@ !B_`CW@h`BuwvH_X`B|wbt^Ha}eQBH@e|VbGws^yTP_c~H?E|VbGvH?Ha}b@I~Owx@uwvH_]_|bOrH@gx@bGvH@gx?b@JH_Wx@u?rH?@

>  <Molecule Name>
BTM02050

>  <Molecule Name 2>
BTM02050

>  <InChI>
InChI=1S/C19H31Br5N3O10PS/c20-3-11(22)6-35-38(34,36-7-12(23)4-21)37-8-13(24)9-39-10-15(18(31)26-5-17(29)30)27-16(28)2-1-14(25)19(32)33/h11-15H,1-10,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
VTRQFLHUNFXDKO-UHFFFAOYSA-N

>  <SMILES>
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31Br5N3O10PS

>  <Major_Isotope_Mass>
918.738462

>  <ALogP>
1.5976

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02050

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PQYJRMFWJJONBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br

>  <Precursor_InChI>
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

>  <Precursor_InChIKey>
PQYJRMFWJJONBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
691.5808

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 4.6471 1.299 0.0 0
M  V30 18 C 3.1471 1.299 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkYEMDhidmiDXISUUUUUMP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?Gx@UR}_Em_|_`CWoP

>  <Molecule Name>
BTM02051

>  <Molecule Name 2>
BTM02051

>  <InChI>
InChI=1S/C14H24O7/c1-7(2)5-14(3,4)6-20-13-10(17)8(15)9(16)11(21-13)12(18)19/h5,8-11,13,15-17H,6H2,1-4H3,(H,18,19)

>  <InChiKey>
UGWLSDYPXRVDJX-UHFFFAOYSA-N

>  <SMILES>
O(CC(C=C(C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O7

>  <Major_Isotope_Mass>
304.152203

>  <ALogP>
0.377

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02051

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIIWBYUXAOCDCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(C=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3

>  <Precursor_InChIKey>
BIIWBYUXAOCDCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0933 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 4.6471 1.299 0.0 0
M  V30 10 C 3.1471 1.299 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 1.299 1.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyRHqZjih@@ !BmGos^}_|bOsW_]_|uwws^KQxu?sW_Wx@

>  <Molecule Name>
BTM02052

>  <Molecule Name 2>
BTM02052

>  <InChI>
InChI=1S/C8H16O4S/c1-7(2)5-8(3,4)6-12-13(9,10)11/h5H,6H2,1-4H3,(H,9,10,11)

>  <InChiKey>
JSQDGRVUUTTYHH-UHFFFAOYSA-N

>  <SMILES>
O(CC(C=C(C)C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O4S

>  <Major_Isotope_Mass>
208.07693

>  <ALogP>
1.9729

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02052

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIIWBYUXAOCDCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(C=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C8H16O/c1-7(2)5-8(3,4)6-9/h5,9H,6H2,1-4H3

>  <Precursor_InChIKey>
BIIWBYUXAOCDCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 6.0 0.0 0
M  V30 2 C -1.299 4.5 0.0 0
M  V30 3 O 0.0 3.75 0.0 0
M  V30 4 C -2.598 3.75 0.0 0
M  V30 5 O -2.598 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -5.1961 3.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -5.1961 2.25 0.0 0
M  V30 12 O -6.4951 4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0 CFG=2
M  V30 14 O -6.4951 1.5 0.0 0
M  V30 15 C -5.084 -2.2458 0.0 0 CFG=2
M  V30 16 C -6.4355 0.0949 0.0 0
M  V30 17 C -3.8699 -1.4509 0.0 0
M  V30 18 C -6.1836 -3.266 0.0 0 CFG=1
M  V30 19 C -3.7739 -2.9762 0.0 0
M  V30 20 C -7.8688 -0.3471 0.0 0
M  V30 21 C -5.5531 -4.6271 0.0 0 CFG=1
M  V30 22 C -7.6668 -3.0425 0.0 0 CFG=1
M  V30 23 C -4.0638 -4.448 0.0 0
M  V30 24 C -8.4168 -1.7434 0.0 0 CFG=2
M  V30 25 C -6.2835 -5.9372 0.0 0
M  V30 26 C -9.1668 -3.0425 0.0 0
M  V30 27 C -10.6668 -3.0424 0.0 0
M  V30 28 C -9.9168 -4.3415 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 18 15 CFG=1
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 21 18
M  V30 21 1 22 18
M  V30 22 1 19 23
M  V30 23 1 24 20 CFG=3
M  V30 24 1 21 25 CFG=1
M  V30 25 1 22 26 CFG=3
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 21 23
M  V30 30 1 22 24
M  V30 31 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 15 18 21 22 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkYEMDhidmIhmDdkAJJvo^sZjjjjjjjjjfFSeFEeYu@@ !BMhBGCICrvCLvPNCraprP\c`sMd@v`Hg_dOH@kjMgspjTVpHHff|pdhg_PNfPMP`}_c}@JYTo

>  <Molecule Name>
BTM02053

>  <Molecule Name 2>
BTM02053

>  <InChI>
InChI=1S/C21H34O7/c1-9-5-6-10-12(9)13-11(20(13,2)3)7-8-21(10,4)28-19-16(24)14(22)15(23)17(27-19)18(25)26/h9-17,19,22-24H,5-8H2,1-4H3,(H,25,26)/t9-,10+,11-,12-,13-,14?,15?,16?,17?,19?,21+/m1/s1

>  <InChiKey>
MGYSOVNALNHUOZ-MNOGLIDGSA-N

>  <SMILES>
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@H](CC[C@]2(C)OC4OC(C(O)=O)C(C(C4O)O)O)C3(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02053

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AYXPYQRXGNDJFU-IMNVLQEYSA-N

>  <Precursor_SMILE>
C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@H](CC[C@]2(C)O)C3(C)C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1

>  <Precursor_InChIKey>
AYXPYQRXGNDJFU-IMNVLQEYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2558 0.0 0
M  V30 2 C -1.3004 -4.5049 0.0 0
M  V30 3 O -2.6009 -5.2558 0.0 0
M  V30 4 C -1.3004 -3.0033 0.0 0
M  V30 5 O -2.6009 -2.2524 0.0 0
M  V30 6 C 0.0 -2.2524 0.0 0
M  V30 7 C -2.6009 -0.7508 0.0 0
M  V30 8 O 1.3004 -3.0033 0.0 0
M  V30 9 C 0.0 -0.7508 0.0 0
M  V30 10 O -3.9014 0.0 0.0 0
M  V30 11 C -1.3004 0.0 0.0 0
M  V30 12 O 1.3004 0.0 0.0 0
M  V30 13 C -5.2019 -0.7508 0.0 0
M  V30 14 O -1.3004 1.5016 0.0 0
M  V30 15 C -6.5023 0.0 0.0 0
M  V30 16 C -5.2019 -2.2524 0.0 0
M  V30 17 C -7.8028 -0.7508 0.0 0
M  V30 18 C -6.5023 1.5016 0.0 0
M  V30 19 C -6.5023 -3.0033 0.0 0
M  V30 20 C -3.9014 -3.0033 0.0 0
M  V30 21 C -7.8028 -2.2524 0.0 0
M  V30 22 C -8.004 1.5016 0.0 0
M  V30 23 C -6.5023 3.0033 0.0 0
M  V30 24 C -5.0007 1.5016 0.0 0
M  V30 25 C -3.251 -1.7053 0.0 0
M  V30 26 C -2.6009 -3.7541 0.0 0
M  V30 27 C -4.6522 -4.3037 0.0 0
M  V30 28 C -9.1033 -3.0033 0.0 0
M  V30 29 O -9.1033 -4.5049 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 28 29
M  V30 29 1 9 11
M  V30 30 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko@H@@HIrVkGJDcHQHRLQLcHRDRHrHPQJRUjjjj@bJji`@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BRKuWOTb}_dAH@gy_g|fUdD`Bg|fUdLb}R@H

>  <Molecule Name>
BTM02054

>  <Molecule Name 2>
BTM02054

>  <InChI>
InChI=1S/C21H30O8/c1-20(2,3)11-7-10(9-22)8-12(21(4,5)6)16(11)28-19-15(25)13(23)14(24)17(29-19)18(26)27/h7-9,13-15,17,19,23-25H,1-6H3,(H,26,27)

>  <InChiKey>
OOGOGQXDXFHPDE-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC(=CC(=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(C)(C)C)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O8

>  <Major_Isotope_Mass>
410.194068

>  <ALogP>
2.3206

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02054

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOZRDZLFLOODMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O

>  <Precursor_InChI>
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

>  <Precursor_InChIKey>
DOZRDZLFLOODMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6136 -0.7544 0.0 0
M  V30 2 O 2.2363 -2.0612 0.0 0
M  V30 3 O 3.368 0.5523 0.0 0
M  V30 4 O 1.3068 0.0 0.0 0
M  V30 5 O 3.9204 -1.5089 0.0 0
M  V30 6 C 0.0 -0.7544 0.0 0
M  V30 7 C -1.3068 0.0 0.0 0
M  V30 8 C 0.0 -2.2634 0.0 0
M  V30 9 C -2.6136 -0.7544 0.0 0
M  V30 10 C -1.3068 1.5089 0.0 0
M  V30 11 C -1.3068 -3.0179 0.0 0
M  V30 12 C 1.3068 -3.0179 0.0 0
M  V30 13 C -2.6136 -2.2634 0.0 0
M  V30 14 C -2.8157 1.5089 0.0 0
M  V30 15 C -1.3068 3.0179 0.0 0
M  V30 16 C 0.2021 1.5089 0.0 0
M  V30 17 C 1.8262 -1.6432 0.0 0
M  V30 18 C 2.6136 -3.7724 0.0 0
M  V30 19 C 0.5523 -4.3247 0.0 0
M  V30 20 C -3.9204 -3.0179 0.0 0
M  V30 21 O -3.9204 -4.5268 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 20 21
M  V30 21 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAR@HHpPh@`hbHKHRDaDbLbDEQej@bJji@@@ !BmGos^x`Bu?rH_Wx?b@JH_]]}bGu~@Hc|u?ss^{Q{b@I_JYTPbGvH?@

>  <Molecule Name>
BTM02055

>  <Molecule Name 2>
BTM02055

>  <InChI>
InChI=1S/C15H22O5S/c1-14(2,3)11-7-10(9-16)8-12(15(4,5)6)13(11)20-21(17,18)19/h7-9H,1-6H3,(H,17,18,19)

>  <InChiKey>
KWJSCWYFKCOHOG-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC(=CC(=C1OS(O)(=O)=O)C(C)(C)C)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22O5S

>  <Major_Isotope_Mass>
314.118795

>  <ALogP>
3.73

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02055

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOZRDZLFLOODMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O

>  <Precursor_InChI>
InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3

>  <Precursor_InChIKey>
DOZRDZLFLOODMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ap@@HIrVkIMrsZ~jjjheMUUUUUUMU@aV@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM02056

>  <Molecule Name 2>
BTM02056

>  <InChI>
InChI=1S/C20H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h5-6,15-18,20-23H,2-4,7-14H2,1H3,(H,24,25)/b6-5+

>  <InChiKey>
DTIXBZGUDCNDCB-AATRIKPKSA-N

>  <SMILES>
CCCC/C=C/CCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O7

>  <Major_Isotope_Mass>
388.246103

>  <ALogP>
-3.3671

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02056

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSAAJQNJNPBBSX-AATRIKPKSA-N

>  <Precursor_SMILE>
CCCC/C=C/CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5+

>  <Precursor_InChIKey>
GSAAJQNJNPBBSX-AATRIKPKSA-N

>  <Precursor_Major_Isotope_Mass>
212.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@R@HHpP@QddarRRRRRRuUUTuPHV` !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM02057

>  <Molecule Name 2>
BTM02057

>  <InChI>
InChI=1S/C14H28O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h5-6H,2-4,7-14H2,1H3,(H,15,16,17)/b6-5+

>  <InChiKey>
IMHLNRISLKBWFJ-AATRIKPKSA-N

>  <SMILES>
CCCC/C=C/CCCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H28O4S

>  <Major_Isotope_Mass>
292.17083

>  <ALogP>
-1.7712

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02057

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSAAJQNJNPBBSX-AATRIKPKSA-N

>  <Precursor_SMILE>
CCCC/C=C/CCCCCCCCO

>  <Precursor_InChI>
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5+

>  <Precursor_InChIKey>
GSAAJQNJNPBBSX-AATRIKPKSA-N

>  <Precursor_Major_Isotope_Mass>
212.214

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0043 2.8826 0.0 0
M  V30 5 C 7.852 2.8826 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.6216 3.8065 0.0 0
M  V30 8 O 8.5591 2.1755 0.0 0
M  V30 9 C 8.2347 3.8065 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0043 4.7304 0.0 0
M  V30 13 C 9.2347 3.8065 0.0 0
M  V30 14 C 7.852 4.7304 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 5.1131 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7 CFG=2
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqr@IAWsrQsO\@QdbbRbbtRbLqRTTlmFjfjfffjfihDJH !Bzf~_IaOGXJVeXBpg_`A`zi|fUHQ`Zni`KL^eXL@YiVA`YURDgrYTaJU`iVB_Ii|fUHQKvzU`UHR_I`

>  <Molecule Name>
BTM02058

>  <Molecule Name 2>
BTM02058

>  <InChI>
InChI=1S/C19H29N3O7S/c1-11-5-3-2-4-6-14(17(11)26)30-10-13(18(27)21-9-16(24)25)22-15(23)8-7-12(20)19(28)29/h4,6,12-14,17,26H,1-3,5,7-10,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/b6-4-

>  <InChiKey>
MQFZOVFCICDZTK-XQRVVYSFSA-N

>  <SMILES>
C=C1CCCC=CC(C1O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N3O7S

>  <Major_Isotope_Mass>
443.172621

>  <ALogP>
-2.2175

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02058

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPPNNWXQXLXRGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C1CCCC=CC2OC12

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-7-5-3-2-4-6-8-9(7)10-8/h4,6,8-9H,1-3,5H2

>  <Precursor_InChIKey>
UPPNNWXQXLXRGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0043 2.8826 0.0 0
M  V30 5 C 7.852 2.8826 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.2972 2.1755 0.0 0
M  V30 8 C 5.6216 3.8065 0.0 0
M  V30 9 O 8.5591 2.1755 0.0 0
M  V30 10 C 8.2347 3.8065 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0043 4.7304 0.0 0
M  V30 14 C 7.852 4.7304 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 5.1131 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 2 10 14 CFG=2
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqr@EAVKrQsO\@QdbbTTTvRbtqRTTlmFjfjiffjfihDCH !BEc|xMBAjGvhi@Fh`sJ]eHINgNCQoRiMgsF\i@Bd@Apl_Zf}JNCQoRbd@AplxMAX?[ti`URd@[thxM@

>  <Molecule Name>
BTM02059

>  <Molecule Name 2>
BTM02059

>  <InChI>
InChI=1S/C19H29N3O7S/c1-11-5-3-2-4-6-14(23)17(11)30-10-13(18(27)21-9-16(25)26)22-15(24)8-7-12(20)19(28)29/h4,6,12-14,17,23H,1-3,5,7-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/b6-4-

>  <InChiKey>
MIEZTLJQMLWUNU-XQRVVYSFSA-N

>  <SMILES>
C=C1CCCC=CC(O)C1SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N3O7S

>  <Major_Isotope_Mass>
443.172621

>  <ALogP>
-2.2175

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02059

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPPNNWXQXLXRGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C1CCCC=CC2OC12

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-7-5-3-2-4-6-8-9(7)10-8/h4,6,8-9H,1-3,5H2

>  <Precursor_InChIKey>
UPPNNWXQXLXRGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 O 8.6602 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@H@@HIrVkNrJZIQSIZEIIIHRfjjjijjjX@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM02060

>  <Molecule Name 2>
BTM02060

>  <InChI>
InChI=1S/C17H28O8/c1-2-3-4-5-6-7-8-9-10-11(18)24-17-14(21)12(19)13(20)15(25-17)16(22)23/h2,12-15,17,19-21H,1,3-10H2,(H,22,23)

>  <InChiKey>
KGGBJRKETBDUAM-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCC=C)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O8

>  <Major_Isotope_Mass>
360.178418

>  <ALogP>
-2.7721

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02060

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC=C)(O)=O

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

>  <Precursor_InChIKey>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 O 8.6602 -1.4999 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaa`@B@PqIm[UUUjfjji@@ !B_`CW?Hc|bGvH@gx@bGvH?Ha}bOrH_X`BbGvH?Ha}bOp

>  <Molecule Name>
BTM02061

>  <Molecule Name 2>
BTM02061

>  <InChI>
InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2H,1,3-11H2,(H,14,15)(H,16,17)

>  <InChiKey>
ZROLMAVYZOMHRS-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCC=C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23NO3

>  <Major_Isotope_Mass>
241.167794

>  <ALogP>
-1.8065

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02061

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCC=C)(O)=O

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)

>  <Precursor_InChIKey>
FRPZMMHWLSIFAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 5.1961 2.4999 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 4.3301 2.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 10 12
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HUXIZmzdrrjKMlruGKTDDUUUMD@@ !B_c|wOXa}uwq~opc|MsvHoXa}uwpH@c\}?g?W?C^}_`Bw?Wx?upHw?@b}M{wWoP

>  <Molecule Name>
BTM02062

>  <Molecule Name 2>
BTM02062

>  <InChI>
InChI=1S/C15H18O9/c16-9-10(17)12(13(19)20)24-15(11(9)18)23-7-6-22-14(21)8-4-2-1-3-5-8/h1-5,9-12,15-18H,6-7H2,(H,19,20)

>  <InChiKey>
VYXJHHMPDIMJFS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C=C1)C(=O)OCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.4894

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02062

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LSWRBVSEWBWTDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2

>  <Precursor_InChIKey>
LSWRBVSEWBWTDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 2.598 -0.75 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 O 1.299 1.5 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpSd`AFRRGIJZIIwejjX@@@@ !B|wbt^Hb}u{vH@hb}bOrHoWx?b@JH_Wx@b@JH?Gx@

>  <Molecule Name>
BTM02063

>  <Molecule Name 2>
BTM02063

>  <InChI>
InChI=1S/C9H10O6S/c10-9(8-4-2-1-3-5-8)14-6-7-15-16(11,12)13/h1-5H,6-7H2,(H,11,12,13)

>  <InChiKey>
MJYAKGOMLWPXKZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C=C1)C(=O)OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
1.1065

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02063

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LSWRBVSEWBWTDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10H,6-7H2

>  <Precursor_InChIKey>
LSWRBVSEWBWTDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 -6.0 0.0 0
M  V30 2 C 6.0621 -4.9999 0.0 0
M  V30 3 O 6.9282 -4.5 0.0 0
M  V30 4 C 5.1961 -4.4999 0.0 0
M  V30 5 O 5.1961 -3.4999 0.0 0
M  V30 6 C 4.3301 -4.9999 0.0 0
M  V30 7 C 4.3301 -2.9999 0.0 0
M  V30 8 O 4.3301 -5.9999 0.0 0
M  V30 9 C 3.4641 -4.4999 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 C 3.4641 -3.4999 0.0 0
M  V30 12 O 2.598 -4.9999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 2.598 -2.9999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZJjnISUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwq~Os\}MswW_C\}

>  <Molecule Name>
BTM02064

>  <Molecule Name 2>
BTM02064

>  <InChI>
InChI=1S/C18H34O7/c1-3-5-7-8-10-12(9-6-4-2)11-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)

>  <InChiKey>
BSKZCAYFNQLKQZ-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)CCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-3.5137

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02064

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XMVBHZBLHNOQON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)CCCC)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
XMVBHZBLHNOQON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -2.9999 0.0 0
M  V30 2 O 3.3301 -2.9999 0.0 0
M  V30 3 O 5.3301 -3.0 0.0 0
M  V30 4 O 4.3301 -1.9999 0.0 0
M  V30 5 O 4.3301 -3.9999 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddarbRRRruUUUUAe@@ !Brf@@JWy?mwsp?Wy?|Gvw__A|mwsp_[]}|Grw_OA}|Gp

>  <Molecule Name>
BTM02065

>  <Molecule Name 2>
BTM02065

>  <InChI>
InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

>  <InChiKey>
CYEJSYGBYQRTPJ-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)CCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-1.9178

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02065

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XMVBHZBLHNOQON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)CCCC)O

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
XMVBHZBLHNOQON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.5 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.4999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 6.9282 2.4999 0.0 0
M  V30 11 C 7.7942 0.9999 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 O 2.598 -2.0 0.0 0
M  V30 21 C 6.0621 4.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 O 6.0621 -2.9999 0.0 0
M  V30 24 O 4.3301 -3.0 0.0 0
M  V30 25 C 5.1961 4.5 0.0 0
M  V30 26 C 5.1961 5.5 0.0 0
M  V30 27 C 4.3301 6.0 0.0 0
M  V30 28 C 4.3301 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 12 17
M  V30 29 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAH@@HyJvZm{dTRbbbRbVfVbuRtErVhJ`jbjZjb@@ !B_e?HoU\}R@JW?G{_o`CHOWy@UsuWOTc|_e~H?I_|_m}~PL`}RCuWOU_|ROsH?I_|UsvW?E\}

>  <Molecule Name>
BTM02066

>  <Molecule Name 2>
BTM02066

>  <InChI>
InChI=1S/C19H26O9/c1-2-3-4-7-10-26-12-9-6-5-8-11(12)18(25)28-19-15(22)13(20)14(21)16(27-19)17(23)24/h5-6,8-9,13-16,19-22H,2-4,7,10H2,1H3,(H,23,24)

>  <InChiKey>
KBMCOKBNDKXRBW-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(OCCCCCC)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26O9

>  <Major_Isotope_Mass>
398.157682

>  <ALogP>
-1.4389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02066

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVLVGYXYGXOSOG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(OCCCCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
BVLVGYXYGXOSOG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.5 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 N 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 7.7942 1.0 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 O 3.4641 -1.4999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 4.3301 -1.9999 0.0 0
M  V30 17 C 4.3301 -2.9999 0.0 0
M  V30 18 C 3.4641 -3.4999 0.0 0
M  V30 19 C 3.4641 -4.4999 0.0 0
M  V30 20 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`P@D@EhvQQJIQJIWIISfhJAhjh@@ !BupKWoWx@_c~H@m_|u{vHoWx@_`CW?Gx?b@KW?Hb}bOrHoXc|bKt

>  <Molecule Name>
BTM02067

>  <Molecule Name 2>
BTM02067

>  <InChI>
InChI=1S/C15H21NO4/c1-2-3-4-7-10-20-13-9-6-5-8-12(13)15(19)16-11-14(17)18/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,16,19)(H,17,18)

>  <InChiKey>
UKVWPRHAMUOSEQ-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)NCC(O)=O)=C(OCCCCCC)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO4

>  <Major_Isotope_Mass>
279.147058

>  <ALogP>
-0.4733

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02067

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVLVGYXYGXOSOG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(OCCCCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
BVLVGYXYGXOSOG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 17.3205 -4.4999 0.0 0
M  V30 2 C 17.3205 -3.4999 0.0 0
M  V30 3 O 18.1865 -2.9999 0.0 0
M  V30 4 C 16.4544 -2.9999 0.0 0
M  V30 5 O 16.4544 -1.9999 0.0 0
M  V30 6 C 15.5884 -3.4999 0.0 0
M  V30 7 C 15.5884 -1.4999 0.0 0
M  V30 8 O 15.5884 -4.5 0.0 0
M  V30 9 C 14.7224 -2.9999 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 14.7224 -1.9999 0.0 0
M  V30 12 O 13.8564 -3.4999 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 14.7224 1.0 0.0 0
M  V30 16 C 13.8564 -0.4999 0.0 0
M  V30 17 C 13.8564 1.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 O 13.8564 2.5 0.0 0
M  V30 20 C 12.9903 1.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPA@@@DBNIMKDlbfbTTrVfRbJRRRRRRDTbrZjjj`BJjjjjh@@@ !Bb@I~@Hb}_c}H@`c}_`@HoWx?ROrH?M^}bKu~O}_|u{wWoWx?u?sW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?p

>  <Molecule Name>
BTM02068

>  <Molecule Name 2>
BTM02068

>  <InChI>
InChI=1S/C27H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(28)18-21(17-19)34-27-24(31)22(29)23(30)25(35-27)26(32)33/h16-18,22-25,27-31H,2-15H2,1H3,(H,32,33)

>  <InChiKey>
DVOXTKJCFXKRJQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(O)=CC(CCCCCCCCCCCCCCC)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O8

>  <Major_Isotope_Mass>
496.303618

>  <ALogP>
-4.0383

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02068

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(O)=CC(CCCCCCCCCCCCCCC)=C1

>  <Precursor_InChI>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

>  <Precursor_InChIKey>
KVVSCMOUFCNCGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2715

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 18.1865 -2.25 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZ}zjjjbTuUUUUUUUUP@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKuH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM02069

>  <Molecule Name 2>
BTM02069

>  <InChI>
InChI=1S/C22H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)

>  <InChiKey>
TUGBIYYDRSBXJV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O7

>  <Major_Isotope_Mass>
418.293054

>  <ALogP>
-5.7968

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02069

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVDRFBGMOWJEOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3

>  <Precursor_InChIKey>
FVDRFBGMOWJEOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0 CFG=2
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 12.1243 -1.5 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddatVRRRRRRuUUUUUPiP@ !B|wbt^Ha}uwvH?Ha}_`BH?Ha}b@JH_X`BbGvH?Ha}b@JH_X`BbGvH?@

>  <Molecule Name>
BTM02070

>  <Molecule Name 2>
BTM02070

>  <InChI>
InChI=1S/C16H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)

>  <InChiKey>
XVCBXKRXOMMOAL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O4S

>  <Major_Isotope_Mass>
322.217781

>  <ALogP>
-4.2009

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02070

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVDRFBGMOWJEOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3

>  <Precursor_InChIKey>
FVDRFBGMOWJEOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 7.4999 0.0 0
M  V30 2 C 1.732 6.5 0.0 0
M  V30 3 O 0.866 5.9999 0.0 0
M  V30 4 C 2.598 6.0 0.0 0
M  V30 5 O 2.598 5.0 0.0 0
M  V30 6 C 3.4641 6.5 0.0 0
M  V30 7 C 3.4641 4.5 0.0 0
M  V30 8 O 3.4641 7.5 0.0 0
M  V30 9 C 4.3301 5.9999 0.0 0
M  V30 10 O 3.4641 3.5 0.0 0
M  V30 11 C 4.3301 5.0 0.0 0
M  V30 12 O 5.1961 6.4999 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 O 5.1961 4.5 0.0 0
M  V30 15 C 4.3301 2.0 0.0 0
M  V30 16 C 5.1961 3.4999 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 3 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}zjbTuUUUUuUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@MstwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM02071

>  <Molecule Name 2>
BTM02071

>  <InChI>
InChI=1S/C16H26O7/c1-3-4-5-6-7-8-9-10(2)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-7H2,1-2H3,(H,20,21)

>  <InChiKey>
YIMJUHIUMVCGHX-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)C#CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-2.552

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02071

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGIQIBRWODQISW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C#CCCCCCC

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-7H2,1-2H3

>  <Precursor_InChIKey>
PGIQIBRWODQISW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 4.5 0.0 0
M  V30 2 O 4.4641 4.5 0.0 0
M  V30 3 O 2.4641 4.5 0.0 0
M  V30 4 O 3.4641 3.5 0.0 0
M  V30 5 O 3.4641 5.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0 CFG=2
M  V30 7 C 4.3301 2.0 0.0 0
M  V30 8 C 5.1961 3.4999 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 3 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPzKIIIZjzjhj`@ !B|wbt^Ha}uwvH@ha}_`BH_Xa}b@JH_X`BbGvH@`

>  <Molecule Name>
BTM02072

>  <Molecule Name 2>
BTM02072

>  <InChI>
InChI=1S/C10H18O4S/c1-3-4-5-6-7-8-9-10(2)14-15(11,12)13/h10H,3-7H2,1-2H3,(H,11,12,13)

>  <InChiKey>
MXJWHOPXTKMXPJ-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)C#CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
-0.9561

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02072

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PGIQIBRWODQISW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C#CCCCCCC

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-7H2,1-2H3

>  <Precursor_InChIKey>
PGIQIBRWODQISW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 5.1961 4.4999 0.0 0
M  V30 15 O 8.6602 4.5 0.0 0
M  V30 16 C 8.1602 1.6339 0.0 0
M  V30 17 C 9.5262 1.9999 0.0 0
M  V30 18 C 9.1602 3.366 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 5.6961 5.366 0.0 0
M  V30 23 C 4.3301 4.9999 0.0 0
M  V30 24 C 4.6961 3.6339 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 12 21
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 14 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AH@EB`VGLagod\P@cIEDhhiheHeMHyfdhiXHYTsUSMTuSUSTt@@@ !B_]\@_c}~@m_|bGvHo]^}upA~@Gz}b@KWOw{|upKWJT@ProrHOw{|bKwWK|hVPKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM02073

>  <Molecule Name 2>
BTM02073

>  <InChI>
InChI=1S/C24H35N3O8S/c1-23(2,3)12-9-15(28)18(24(4,5)6)20(19(12)32)36-11-14(21(33)26-10-17(30)31)27-16(29)8-7-13(25)22(34)35/h9,13-14H,7-8,10-11,25H2,1-6H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)

>  <InChiKey>
UMNIQJZVIQTLAT-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(C(=C1)C(C)(C)C)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(C)(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35N3O8S

>  <Major_Isotope_Mass>
525.214486

>  <ALogP>
-0.0904

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02073

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZYASVWWDLJXIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(C(=C1)C(C)(C)C)=O)C(C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3

>  <Precursor_InChIKey>
ZZYASVWWDLJXIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 5.1961 4.4999 0.0 0
M  V30 15 O 8.6602 4.5 0.0 0
M  V30 16 C 8.1602 1.6339 0.0 0
M  V30 17 C 9.5262 1.9999 0.0 0
M  V30 18 C 9.1602 3.366 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 5.6961 5.366 0.0 0
M  V30 23 C 4.3301 4.9999 0.0 0
M  V30 24 C 4.6961 3.6339 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 12 21
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 14 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AH@EB`VGLagod\P@cIEDhhiheHeMHyfdhiXHYPTEQUTuSUSTp@@@ !B_]\@_c}~@m_|bGvHo]^}upA~@Gz}b@KWOw{|upKWJT@ProrHOw{|bKwWK|hVPKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM02074

>  <Molecule Name 2>
BTM02074

>  <InChI>
InChI=1S/C24H37N3O8S/c1-23(2,3)12-9-15(28)18(24(4,5)6)20(19(12)32)36-11-14(21(33)26-10-17(30)31)27-16(29)8-7-13(25)22(34)35/h9,13-14,28,32H,7-8,10-11,25H2,1-6H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)

>  <InChiKey>
ZCKZAKVVNLPSMU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)C(C)(C)C)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(C)(C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O8S

>  <Major_Isotope_Mass>
527.230136

>  <ALogP>
1.2788

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02074

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZYASVWWDLJXIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=CC(C(=C1)C(C)(C)C)=O)C(C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C14H20O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8H,1-6H3

>  <Precursor_InChIKey>
ZZYASVWWDLJXIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -2.25 0.0 0
M  V30 2 C 9.0932 -3.0 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 9.0932 -4.5 0.0 0
M  V30 5 C 7.7942 -2.2499 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 7.7942 -5.25 0.0 0
M  V30 8 C 10.3923 -5.25 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 10.3923 -6.75 0.0 0
M  V30 12 C 11.6913 -4.5 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 10.3923 2.25 0.0 0
M  V30 16 C 11.6913 -7.5 0.0 0
M  V30 17 C 12.9903 -5.25 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 11.6913 1.5 0.0 0
M  V30 21 C 12.9903 -6.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 12.9903 2.25 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 12.9903 3.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqr@ANVrtQsO\@QdbbTttRbRfQVTTlBVjfhI`ZJfi`@@ !Bu{vHo]\B_c~H@gx@u{vHoWx@u?q~Ox`BupJH@m^}u{u~@Hb}_`A~Ox`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM02075

>  <Molecule Name 2>
BTM02075

>  <InChI>
InChI=1S/C19H25N3O7S/c1-11(17(26)12-5-3-2-4-6-12)30-10-14(18(27)21-9-16(24)25)22-15(23)8-7-13(20)19(28)29/h2-6,11,13-14H,7-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
MMHYRYHWPLUWLJ-UHFFFAOYSA-N

>  <SMILES>
CC(C(=O)C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25N3O7S

>  <Major_Isotope_Mass>
439.141321

>  <ALogP>
-1.2119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02075

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPDWOCRJBPXJFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(Br)C(=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3

>  <Precursor_InChIKey>
WPDWOCRJBPXJFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.9836

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 1.299 -2.9999 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -2.25 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 1.299 -4.4999 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 O -1.299 1.4999 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C 2.598 -5.25 0.0 0
M  V30 16 C -1.299 -4.5 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 O -3.8971 0.0 0.0 0
M  V30 19 C 2.598 -6.75 0.0 0
M  V30 20 O 0.0 -5.25 0.0 0
M  V30 21 O -2.598 -5.25 0.0 0
M  V30 22 O -3.8971 -3.0 0.0 0
M  V30 23 C 1.299 -7.5 0.0 0
M  V30 24 C 3.8971 -7.5 0.0 0
M  V30 25 C 1.299 -8.9999 0.0 0
M  V30 26 C 3.8971 -9.0 0.0 0
M  V30 27 C 2.598 -9.75 0.0 0
M  V30 28 C 2.598 -11.25 0.0 0
M  V30 29 C 3.8971 -12.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 11 15
M  V30 30 1 14 17
M  V30 31 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@H@@HxZNRurJIQQIJKSIQZUKISkAfmjB`jJih@JH@@ !Bb@I~@Ha}u?pAOz`Bmwu~`@b]BIwW@hc|m?rh@m]}_hA~@Ha}_c?W@m\B@S~h@`b]BIvh@ha}_c|

>  <Molecule Name>
BTM02076

>  <Molecule Name 2>
BTM02076

>  <InChI>
InChI=1S/C21H22O8/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)20(27)29-21-17(24)15(22)16(23)18(28-21)19(25)26/h3-10,15-18,21-24H,2H2,1H3,(H,25,26)

>  <InChiKey>
NRJGWLCBZUPOMK-UHFFFAOYSA-N

>  <SMILES>
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O8

>  <Major_Isotope_Mass>
402.131468

>  <ALogP>
1.311

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02076

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCEBDBNGUCNRCE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
SCEBDBNGUCNRCE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 C 5.1961 -6.75 0.0 0
M  V30 15 C 3.8971 -7.5 0.0 0
M  V30 16 C 6.4951 -7.5 0.0 0
M  V30 17 C 3.8971 -8.9999 0.0 0
M  V30 18 C 6.4951 -9.0 0.0 0
M  V30 19 C 5.1961 -9.75 0.0 0
M  V30 20 C 5.1961 -11.25 0.0 0
M  V30 21 C 6.4951 -12.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 10 13
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjma`@D@UkHheDdhjhdliFbejBAb@B`@@ !BW`CpPi\|r@L^@I^]|DIW@e\BW`CH@y^]esp^@I^]UpIW@i^]esrwWP

>  <Molecule Name>
BTM02077

>  <Molecule Name 2>
BTM02077

>  <InChI>
InChI=1S/C17H17NO3/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)17(21)18-11-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)

>  <InChiKey>
DNQNHSGHRRIHEH-UHFFFAOYSA-N

>  <SMILES>
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H17NO3

>  <Major_Isotope_Mass>
283.120843

>  <ALogP>
2.2766

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02077

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCEBDBNGUCNRCE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
SCEBDBNGUCNRCE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 O 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkAR[efu{vDijjjjjj`@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?Gx@u{t

>  <Molecule Name>
BTM02078

>  <Molecule Name 2>
BTM02078

>  <InChI>
InChI=1S/C12H22O8/c1-5(2)18-4-6(3)19-12-9(15)7(13)8(14)10(20-12)11(16)17/h5-10,12-15H,4H2,1-3H3,(H,16,17)

>  <InChiKey>
ODLHBXAWXNOFAZ-UHFFFAOYSA-N

>  <SMILES>
CC(C)OCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-2.1944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02078

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFHJYKBGDDJSRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3

>  <Precursor_InChIKey>
AFHJYKBGDDJSRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBD@cIIChlhmUUTUP@ !B|wbt^Ha}uwvH@ha}_`BH?Ha}b@I~Op

>  <Molecule Name>
BTM02079

>  <Molecule Name 2>
BTM02079

>  <InChI>
InChI=1S/C6H14O5S/c1-5(2)10-4-6(3)11-12(7,8)9/h5-6H,4H2,1-3H3,(H,7,8,9)

>  <InChiKey>
RTLZCPHPHFVGHQ-UHFFFAOYSA-N

>  <SMILES>
CC(C)OCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-0.5985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02079

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFHJYKBGDDJSRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OCC(C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3

>  <Precursor_InChIKey>
AFHJYKBGDDJSRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -3.4999 0.0 0
M  V30 2 C 6.0621 -2.9999 0.0 0
M  V30 3 O 5.1961 -3.5 0.0 0
M  V30 4 C 6.0621 -1.9999 0.0 0
M  V30 5 O 5.1961 -1.5 0.0 0
M  V30 6 C 6.9282 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -1.9999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 7.7942 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 6.0621 1.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 2.598 -3.0 0.0 0
M  V30 22 C 3.4641 -1.5 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C 3.4641 -3.5 0.0 0
M  V30 26 C 4.3301 -2.0 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C 4.3301 -3.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 9 11
M  V30 31 1 26 29
M  V30 32 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XN@@O@DBNIMKDfyYm_YVYU\QRX{Zyjjjjjj@@@H@@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?Gx@u?rH?M^}_`A~O}_|b@KW?M^}u{u~@Gx@u?sW?@

>  <Molecule Name>
BTM02080

>  <Molecule Name 2>
BTM02080

>  <InChI>
InChI=1S/C22H27NO7/c24-17-18(25)20(21(27)28)30-22(19(17)26)29-12-11-23(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17-20,22,24-26H,11-14H2,(H,27,28)

>  <InChiKey>
RPDHYQQCXNPHGU-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CC1=CC=CC=C1)CC2=CC=CC=C2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H27NO7

>  <Major_Isotope_Mass>
417.178752

>  <ALogP>
1.303

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02080

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2

>  <Precursor_InChIKey>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1466

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -4.0 0.0 0
M  V30 2 C 0.866 -3.0 0.0 0
M  V30 3 O 0.0 -2.5 0.0 0
M  V30 4 C 1.732 -2.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 2.598 -3.0 0.0 0
M  V30 7 C 2.598 -1.0 0.0 0
M  V30 8 O 2.598 -4.0 0.0 0
M  V30 9 C 3.4641 -2.4999 0.0 0
M  V30 10 N 2.598 0.0 0.0 0 CHG=1
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 O 4.3301 -2.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 4.3301 -1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 1.732 1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0
M  V30 21 C 4.3301 0.9999 0.0 0
M  V30 22 C 0.866 0.9999 0.0 0
M  V30 23 C 1.732 2.4999 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 1.4999 0.0 0
M  V30 27 C 0.0 1.4999 0.0 0
M  V30 28 C 0.866 2.9999 0.0 0
M  V30 29 C 6.0621 0.9999 0.0 0
M  V30 30 C 0.0 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 9 11
M  V30 31 1 26 29
M  V30 32 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XN@HI@DBNMONiIR[efvgWfUWqEIcmkfjjjjj`B@@`@@@ !B_`CW@hc|bGu~@H`Bu?rH@hb}_`A~@LhPPBe~Oxc|PA[JK}^}mGoJDOM{PBe~Ot@VPA[JK|horaA@JP

>  <Molecule Name>
BTM02081

>  <Molecule Name 2>
BTM02081

>  <InChI>
InChI=1S/C22H27NO7/c24-12-11-23(13-15-7-3-1-4-8-15,14-16-9-5-2-6-10-16)21-19(27)17(25)18(26)20(30-21)22(28)29/h1-10,17-21,24-27H,11-14H2/p+1

>  <InChiKey>
LQALSEYKAFPTAE-UHFFFAOYSA-O

>  <SMILES>
OCC[N+](CC1=CC=CC=C1)(CC2=CC=CC=C2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H28NO7

>  <Major_Isotope_Mass>
418.186577

>  <ALogP>
-0.4603

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02081

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2

>  <Precursor_InChIKey>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1466

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 0.866 0.9999 0.0 0
M  V30 13 C 0.866 -3.0 0.0 0
M  V30 14 C 0.0 -1.5 0.0 0
M  V30 15 C 0.0 1.4999 0.0 0
M  V30 16 C 1.732 1.5 0.0 0
M  V30 17 C 0.0 -3.5 0.0 0
M  V30 18 C -0.866 -2.0 0.0 0
M  V30 19 C 0.0 2.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C -0.866 -3.0 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 18 21
M  V30 23 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`R@NPQ``@cIICdhdhhddmDnZkUUT@@@@@@ !B|wbt^Hb}u{vH@hb}bOrHoWx@b@KW@ha}_`A~@M]}b@JH@m\BupI~@M]}

>  <Molecule Name>
BTM02082

>  <Molecule Name 2>
BTM02082

>  <InChI>
InChI=1S/C16H19NO4S/c18-22(19,20)21-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19,20)

>  <InChiKey>
FIUZQWQFZGZGMJ-UHFFFAOYSA-N

>  <SMILES>
O(CCN(CC1=CC=CC=C1)CC2=CC=CC=C2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19NO4S

>  <Major_Isotope_Mass>
321.103479

>  <ALogP>
2.8989

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02082

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(CC1=CC=CC=C1)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2

>  <Precursor_InChIKey>
WTTWSMJHJFNCQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1466

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkAR[efu{uDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Mst

>  <Molecule Name>
BTM02083

>  <Molecule Name 2>
BTM02083

>  <InChI>
InChI=1S/C12H22O8/c1-3-4-18-5-6(2)19-12-9(15)7(13)8(14)10(20-12)11(16)17/h6-10,12-15H,3-5H2,1-2H3,(H,16,17)

>  <InChiKey>
RTZPJZAFRNNIKE-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-2.4717

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02083

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FENFUOGYJVOCRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCCC

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
FENFUOGYJVOCRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBD@cIIChldmUUTUP@ !Bu@^KA?A|mwsp__A|_g?p__A||Owp_@

>  <Molecule Name>
BTM02084

>  <Molecule Name 2>
BTM02084

>  <InChI>
InChI=1S/C6H14O5S/c1-3-4-10-5-6(2)11-12(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

>  <InChiKey>
ICCPFTYLJPCZAA-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-0.8758

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02084

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FENFUOGYJVOCRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)OCCC

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
FENFUOGYJVOCRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HIrVkAR[efu{lRfjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwq~Os\}

>  <Molecule Name>
BTM02085

>  <Molecule Name 2>
BTM02085

>  <InChI>
InChI=1S/C11H20O8/c1-4(17-3)5(2)18-11-8(14)6(12)7(13)9(19-11)10(15)16/h4-9,11-14H,1-3H3,(H,15,16)

>  <InChiKey>
IPGZQUUEMXPPEJ-UHFFFAOYSA-N

>  <SMILES>
O(C(C(OC1OC(C(O)=O)C(C(C1O)O)O)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O8

>  <Major_Isotope_Mass>
280.115818

>  <ALogP>
-2.155

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02085

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJHFJCUIVDTESF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(C(O)C)C)C

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(6)5(2)7-3/h4-6H,1-3H3

>  <Precursor_InChIKey>
HJHFJCUIVDTESF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTJ`HSBD@cIIChiejjh@@ !BmGos^xc|u?rH_Xc|_c~H_Wx@bOp

>  <Molecule Name>
BTM02086

>  <Molecule Name 2>
BTM02086

>  <InChI>
InChI=1S/C5H12O5S/c1-4(9-3)5(2)10-11(6,7)8/h4-5H,1-3H3,(H,6,7,8)

>  <InChiKey>
YOXKSAMSVLLWRE-UHFFFAOYSA-N

>  <SMILES>
O(C(C(OS(O)(=O)=O)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O5S

>  <Major_Isotope_Mass>
184.040544

>  <ALogP>
-0.5591

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02086

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJHFJCUIVDTESF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(C(O)C)C)C

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(6)5(2)7-3/h4-6H,1-3H3

>  <Precursor_InChIKey>
HJHFJCUIVDTESF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 O 8.6602 1.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 5.1961 1.5 0.0 0
M  V30 19 N 6.9282 1.5 0.0 0
M  V30 20 C 8.6602 -3.4999 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\NH@ED`WHjkgd\P@cIEDhhhddeDUMldeDhyYeUPUPMLSUUMTp@@@ !Bb@I~Owx@bKwWoX`BupI~Ox`B_c?W@gx@_`BHoXb}u{u~@M^}upJH?M\B_c?W@hb}u{wWoX`B_c}~O}\BbKvHo]^}upI~Op

>  <Molecule Name>
BTM02087

>  <Molecule Name 2>
BTM02087

>  <InChI>
InChI=1S/C25H37N3O7S/c1-2-3-4-6-11-18(15-29)23(17-9-7-5-8-10-17)36-16-20(24(33)27-14-22(31)32)28-21(30)13-12-19(26)25(34)35/h5,7-10,15,18-20,23H,2-4,6,11-14,16,26H2,1H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
HPKCZZWBZJZTNB-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCC)C(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H37N3O7S

>  <Major_Isotope_Mass>
523.235222

>  <ALogP>
-2.2245

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02087

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GUUHFMWKWLOQMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCC)=CC1=CC=CC=C1)=O

>  <Precursor_InChI>
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3

>  <Precursor_InChIKey>
GUUHFMWKWLOQMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.9999 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 1.4999 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 31 C 14.7224 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopr@JJGHqZgn@HrQIQIQJYYIJJJEZK[zjjZZji`hF@@@ !Bu{vHo]\Bb@KWoWx@bKwW@hc|u?rH@gx@u{u~@Hb}upKW?H`Bu{wWoWx@bGu~@Gx?upJH@h`B_`CWoWx@

>  <Molecule Name>
BTM02088

>  <Molecule Name 2>
BTM02088

>  <InChI>
InChI=1S/C21H31N3O6S/c22-16(21(29)30)10-11-18(25)24-17(20(28)23-13-19(26)27)14-31-12-6-2-5-9-15-7-3-1-4-8-15/h1,3-4,7-8,16-17H,2,5-6,9-14,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
IORQDPOFASFXPM-UHFFFAOYSA-N

>  <SMILES>
C(CCCCC1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H31N3O6S

>  <Major_Isotope_Mass>
453.193357

>  <ALogP>
-1.7819

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02088

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVQYOJLZAUEILK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ICCCCCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C11H15I/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

>  <Precursor_InChIKey>
QVQYOJLZAUEILK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0218

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 3.4641 1.4999 0.0 0
M  V30 18 C 1.732 1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkYEMDhidmMDQJZjjjjjX@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpH?M]|Mst

>  <Molecule Name>
BTM02089

>  <Molecule Name 2>
BTM02089

>  <InChI>
InChI=1S/C13H22O7/c1-4-5-7(6(2)3)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h4,6-11,13-16H,1,5H2,2-3H3,(H,17,18)

>  <InChiKey>
BJGHWTYVJHXJGT-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OC1OC(C(O)=O)C(C(C1O)O)O)CC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O7

>  <Major_Isotope_Mass>
290.136553

>  <ALogP>
-0.6194

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02089

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKGMJZOZIJHPOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CC=C

>  <Precursor_InChI>
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h4,6-8H,1,5H2,2-3H3

>  <Precursor_InChIKey>
JKGMJZOZIJHPOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 1.4999 0.0 0
M  V30 10 C 1.732 1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPzJHkUUSET@@ !BWrfUDH`B_c}~@M\Bb@KW_Wx@bGvH?@

>  <Molecule Name>
BTM02090

>  <Molecule Name 2>
BTM02090

>  <InChI>
InChI=1S/C7H14O4S/c1-4-5-7(6(2)3)11-12(8,9)10/h4,6-7H,1,5H2,2-3H3,(H,8,9,10)

>  <InChiKey>
XNDGPSXVQQUHDT-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OS(O)(=O)=O)CC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H14O4S

>  <Major_Isotope_Mass>
194.06128

>  <ALogP>
0.9765

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02090

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKGMJZOZIJHPOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CC=C

>  <Precursor_InChI>
InChI=1S/C7H14O/c1-4-5-7(8)6(2)3/h4,6-8H,1,5H2,2-3H3

>  <Precursor_InChIKey>
JKGMJZOZIJHPOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{qr@ANFjpV}Wl@QdbbRTRRfTqRTTljjjZZZjZf@@ !Bb@KW@gx@bGwW_X`Bb@KW@gx?bGvH_]]}uwvH_X`B_c?W@gx?uwvH_]\Bb@I~Owx@uwu~O}\B

>  <Molecule Name>
BTM02091

>  <Molecule Name 2>
BTM02091

>  <InChI>
InChI=1S/C17H29N3O7S/c1-2-3-4-11(7-8-21)28-10-13(16(25)19-9-15(23)24)20-14(22)6-5-12(18)17(26)27/h8,11-13H,2-7,9-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
VCIOXDGKESZONY-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29N3O7S

>  <Major_Isotope_Mass>
419.172621

>  <ALogP>
-3.6868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02091

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDFKTBCGKNOHPJ-AATRIKPKSA-N

>  <Precursor_SMILE>
CCCC/C=C/C=O

>  <Precursor_InChI>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

>  <Precursor_InChIKey>
NDFKTBCGKNOHPJ-AATRIKPKSA-N

>  <Precursor_Major_Isotope_Mass>
112.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkIMrsZ~jjheMUUUUUUU@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM02092

>  <Molecule Name 2>
BTM02092

>  <InChI>
InChI=1S/C17H32O7/c1-2-3-4-5-6-7-8-9-10-11-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)

>  <InChiKey>
DRSDAPYVROYKAK-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O7

>  <Major_Isotope_Mass>
348.214803

>  <ALogP>
-4.6341

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02092

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddarRRRRVjjjj@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM02093

>  <Molecule Name 2>
BTM02093

>  <InChI>
InChI=1S/C11H24O4S/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H,12,13,14)

>  <InChiKey>
OBYIEPMKXIBQEV-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O4S

>  <Major_Isotope_Mass>
252.13953

>  <ALogP>
-3.0382

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02093

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

>  <Precursor_InChIKey>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 0.75 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -6.4951 0.0 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -3.8971 1.5 0.0 0
M  V30 20 C -6.4951 -2.9999 0.0 0
M  V30 21 C -7.7942 -0.7499 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0
M  V30 23 C -9.0932 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIhd\IQZmUUUUUTu@@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwu_JT@ieQAsnETomGbt^ITPmG`

>  <Molecule Name>
BTM02094

>  <Molecule Name 2>
BTM02094

>  <InChI>
InChI=1S/C16H26O7/c1-8(2)16(6-4-9(3)5-7-16)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4,8,10-13,15,17-19H,5-7H2,1-3H3,(H,20,21)

>  <InChiKey>
JXUVHRZVVQSFEC-UHFFFAOYSA-N

>  <SMILES>
C1(CC=C(CC1)C)(OC2OC(C(O)=O)C(C(C2O)O)O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.5224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02094

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRYLYDPHFGVWKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC=C(CC1)C)(O)C(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

>  <Precursor_InChIKey>
WRYLYDPHFGVWKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 O 8.6602 1.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 5.1961 1.5 0.0 0
M  V30 19 N 6.9282 1.5 0.0 0
M  V30 20 C 8.6602 -3.4999 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\NH@EDogHjkghTP@cIEDhhhddeDUMldeMKKLjjBjAibZjijX@@@ !Bu{u~@Gx?upJH@m^}bKu~@M^}_`BHoWx?_c?W@m\Bb@I~Ox`BbKwWoXb}_`BHo]\Bb@JH@m^}_`A~@Hb}upJH@hb}_`@

>  <Molecule Name>
BTM02095

>  <Molecule Name 2>
BTM02095

>  <InChI>
InChI=1S/C24H35N3O7S/c1-2-3-5-10-17(14-28)22(16-8-6-4-7-9-16)35-15-19(23(32)26-13-21(30)31)27-20(29)12-11-18(25)24(33)34/h4,6-9,14,17-19,22H,2-3,5,10-13,15,25H2,1H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
KRZDFIBBVDYVQT-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCC)C(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35N3O7S

>  <Major_Isotope_Mass>
509.219571

>  <ALogP>
-1.9365

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02095

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMKKIXGYKWDQSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCC)=CC1=CC=CC=C1)=O

>  <Precursor_InChI>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

>  <Precursor_InChIKey>
HMKKIXGYKWDQSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 12.9903 -2.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 13.8564 -1.5 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 14.7224 -2.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 34 C 15.5884 -1.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 N 16.4544 0.0 0.0 0
M  V30 38 C 16.4544 0.9999 0.0 0
M  V30 39 O 16.4544 1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 2 38 39
M  V30 39 1 16 20
M  V30 40 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQZAH@BNKMb\C@aio`VP@cIEEeEDhdidTdheCMDcdoLd\ZZjBXFbjZhF@e@@@ !Bu{vHoWx?upJH@m^}bKu~@M\B_c}~O}_|bOsWo]^}u{vHoXb}_c}~Oxc|u{vHoWx@bKwW@h`B_c?WoWx@u{vHo]_|u?q~@M\Bu{wWoP

>  <Molecule Name>
BTM02096

>  <Molecule Name 2>
BTM02096

>  <InChI>
InChI=1S/C25H27N5O8S/c26-19(24(36)37)9-10-21(32)30-20(23(35)27-12-22(33)34)13-39-25(38)29-18-7-3-16(4-8-18)11-15-1-5-17(6-2-15)28-14-31/h1-8,19-20H,9-13,26H2,(H,27,35)(H,29,38)(H,30,32)(H,33,34)(H,36,37)

>  <InChiKey>
VRNAHVSQROBTPX-UHFFFAOYSA-N

>  <SMILES>
O=C=NC=1C=CC(CC=2C=CC(=CC2)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H27N5O8S

>  <Major_Isotope_Mass>
557.158034

>  <ALogP>
0.1673

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02096

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NC=1C=CC(CC=2C=CC(=CC2)N=C=O)=CC1

>  <Precursor_InChI>
InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2

>  <Precursor_InChIKey>
UPMLOUAZCHDJJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0742

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIhTlIQZmUUUUP@T@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c?snC\}MKbJDF|iRxQKaF|i|{`

>  <Molecule Name>
BTM02097

>  <Molecule Name 2>
BTM02097

>  <InChI>
InChI=1S/C16H22O7/c1-8-4-6-9(7-5-8)16(2,3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)

>  <InChiKey>
LBRPAOCBHTZHTL-UHFFFAOYSA-N

>  <SMILES>
CC1=CC=C(C=C1)C(C)(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
0.6495

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02097

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLPDVYGDNRIQFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC=C(C=C1)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
XLPDVYGDNRIQFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0 CFG=2
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 15
M  V30 16 1 16 17
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUUUUTOH@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM02098

>  <Molecule Name 2>
BTM02098

>  <InChI>
InChI=1S/C16H30O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)/t10-,11?,12?,13?,14?,16?/m0/s1

>  <InChiKey>
JELXOVSYJRBUFN-BSTQEOMGSA-N

>  <SMILES>
CC(C)CCC[C@H](C)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-1.4519

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02098

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRNCMAKCNVRZFX-JTQLQIEISA-N

>  <Precursor_SMILE>
CC(C)CCC[C@H](C)CCO

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1

>  <Precursor_InChIKey>
PRNCMAKCNVRZFX-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZjjjhy@@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM02099

>  <Molecule Name 2>
BTM02099

>  <InChI>
InChI=1S/C10H22O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)/t10-/m0/s1

>  <InChiKey>
RTCVAOONMOKKCM-JTQLQIEISA-N

>  <SMILES>
CC(C)CCC[C@H](C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
0.144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02099

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRNCMAKCNVRZFX-JTQLQIEISA-N

>  <Precursor_SMILE>
CC(C)CCC[C@H](C)CCO

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3/t10-/m0/s1

>  <Precursor_InChIKey>
PRNCMAKCNVRZFX-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAp@@HIrVkIMrsZ~jjjjjISUUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02100

>  <Molecule Name 2>
BTM02100

>  <InChI>
InChI=1S/C24H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)

>  <InChiKey>
CYXSKZBZNKYHGI-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O7

>  <Major_Isotope_Mass>
446.324354

>  <ALogP>
-6.6501

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02100

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2922

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@R@HHpP@QddarRRRRRRRRuUUUUUT@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM02101

>  <Molecule Name 2>
BTM02101

>  <InChI>
InChI=1S/C18H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h2-18H2,1H3,(H,19,20,21)

>  <InChiKey>
HVWGGPRWKSHASF-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O4S

>  <Major_Isotope_Mass>
350.249081

>  <ALogP>
-5.0542

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02101

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3

>  <Precursor_InChIKey>
GLDOVTGHNKAZLK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2922

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 7.7942 2.25 0.0 0
M  V30 3 C 6.4951 1.5 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 5.1961 -0.75 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 1.5 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 O 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 O -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.2499 0.0 0
M  V30 17 C -2.598 -0.7499 0.0 0
M  V30 18 O 1.299 -3.0 0.0 0
M  V30 19 C -1.299 -2.9999 0.0 0
M  V30 20 C -3.8971 0.0 0.0 0
M  V30 21 C -2.598 -2.2499 0.0 0
M  V30 22 O -1.299 -4.4999 0.0 0
M  V30 23 O -3.8971 1.5 0.0 0
M  V30 24 O -5.1961 -0.7499 0.0 0
M  V30 25 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 6 8
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAJ@FZLzMV}FBHrJIJ[QPjIQSJJgDe`BJfjjjZH@@ !B_`CW?H`B_`A~@M_|b@I~@M_|b@KWoWx@u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m_|

>  <Molecule Name>
BTM02102

>  <Molecule Name 2>
BTM02102

>  <InChI>
InChI=1S/C15H17ClO9/c1-6(23-8-4-2-3-7(16)5-8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-6,9-12,15,17-19H,1H3,(H,20,21)

>  <InChiKey>
PCOUQWZORVLGNF-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1=CC(=CC=C1)Cl)(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17ClO9

>  <Major_Isotope_Mass>
376.05611

>  <ALogP>
0.3553

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02102

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)OC1=CC(=CC=C1)Cl)(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

>  <Precursor_InChIKey>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 6.9282 1.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 O 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0 CFG=2
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 9 7 CFG=3
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 6 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`R@CLuxHHcHhdimEBeJ\`BJfib@j@@ !BbGvH@gx?bKvHoXc|_c~HoXc|_c}~@Hb}bOrHoWx?bOp

>  <Molecule Name>
BTM02103

>  <Molecule Name 2>
BTM02103

>  <InChI>
InChI=1S/C11H12ClNO4/c1-7(11(16)13-6-10(14)15)17-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)

>  <InChiKey>
KVIXHRHVXVQTCQ-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1=CC(=CC=C1)Cl)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12ClNO4

>  <Major_Isotope_Mass>
257.045486

>  <ALogP>
1.3209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02103

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)OC1=CC(=CC=C1)Cl)(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)

>  <Precursor_InChIKey>
YNTJKQDWYXUTLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.024

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 2.598 0.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 3.4641 1.4999 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 3.4641 2.4999 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZJheMUUUUUU@@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_Wx?bOrH_Xa}_c~H@`

>  <Molecule Name>
BTM02104

>  <Molecule Name 2>
BTM02104

>  <InChI>
InChI=1S/C14H26O7/c1-3-5-8(6-4-2)7-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
QUZAYGBQMAUUAR-UHFFFAOYSA-N

>  <SMILES>
O(CC(CCC)CCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-2.3617

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02104

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LASHFHLFDRTERB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CCC)CCC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
LASHFHLFDRTERB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 3.4641 2.4999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPyQIIZjjh@@ !BPA[JKwx@uwvH@gx@b@KW@ha}uwvH@m\B

>  <Molecule Name>
BTM02105

>  <Molecule Name 2>
BTM02105

>  <InChI>
InChI=1S/C8H18O4S/c1-3-5-8(6-4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
WYKCDPOYDNPTDY-UHFFFAOYSA-N

>  <SMILES>
O(CC(CCC)CCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.7658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02105

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LASHFHLFDRTERB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CCC)CCC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
LASHFHLFDRTERB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 13.7404 0.549 0.0 0
M  V30 2 C 12.9904 -0.75 0.0 0
M  V30 3 F 14.2895 -1.5 0.0 0
M  V30 4 F 12.2404 -2.049 0.0 0
M  V30 5 C 11.6914 0.0 0.0 0
M  V30 6 F 12.4414 1.299 0.0 0
M  V30 7 F 10.9414 1.299 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 F 9.6423 -2.049 0.0 0
M  V30 10 F 11.1423 -2.049 0.0 0
M  V30 11 C 9.0933 0.0 0.0 0
M  V30 12 F 9.8433 1.299 0.0 0
M  V30 13 F 8.3433 1.299 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 F 7.0442 -2.049 0.0 0
M  V30 16 F 8.5442 -2.049 0.0 0
M  V30 17 C 6.4952 0.0 0.0 0
M  V30 18 F 7.2452 1.299 0.0 0
M  V30 19 F 5.7452 1.299 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 F 4.4461 -2.049 0.0 0
M  V30 22 F 5.9461 -2.049 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 F 3.1471 -1.299 0.0 0
M  V30 25 F 2.3971 0.0 0.0 0
M  V30 26 C 3.8971 1.5 0.0 0
M  V30 27 O 5.1961 2.25 0.0 0
M  V30 28 O 2.598 2.25 0.0 0
M  V30 29 C 2.598 3.75 0.0 0
M  V30 30 O 3.8971 4.5 0.0 0
M  V30 31 C 1.299 4.5 0.0 0
M  V30 32 C 3.8971 6.0 0.0 0
M  V30 33 O 0.0 3.75 0.0 0
M  V30 34 C 1.299 6.0 0.0 0
M  V30 35 C 5.1961 6.75 0.0 0
M  V30 36 C 2.598 6.75 0.0 0
M  V30 37 O 0.0 6.75 0.0 0
M  V30 38 O 6.4952 6.0 0.0 0
M  V30 39 O 5.1961 8.25 0.0 0
M  V30 40 O 2.598 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQPAH`Emk`RZV^PIABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPrJPrFPrFPrFPrFYQJJYQPxuUUUUUUUSUUUMP@@ !B~ZK|EiD|`wx}ydx|~^w|jZe?Zwx}ydx|~^w|jUDCZwx}ydx|UULBjUDCZwx}ydx|~^vz{XM~~^vzGPM~~^wyhod]nntC_hM~wG{y{_gm

>  <Molecule Name>
BTM02106

>  <Molecule Name 2>
BTM02106

>  <InChI>
InChI=1S/C15H9F17O8/c16-8(17,7(38)40-6-3(35)1(33)2(34)4(39-6)5(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-4,6,33-35H,(H,36,37)

>  <InChiKey>
ZCWQBGBROLWHIM-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H9F17O8

>  <Major_Isotope_Mass>
640.002597

>  <ALogP>
2.4973

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02106

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

>  <Precursor_InChIKey>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
463.9705

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 16.3386 0.549 0.0 0
M  V30 2 C 15.5886 -0.75 0.0 0
M  V30 3 F 16.8876 -1.5 0.0 0
M  V30 4 F 14.8386 -2.049 0.0 0
M  V30 5 C 14.2895 0.0 0.0 0
M  V30 6 F 15.0395 1.299 0.0 0
M  V30 7 F 13.5395 1.299 0.0 0
M  V30 8 C 12.9905 -0.75 0.0 0
M  V30 9 F 12.2405 -2.049 0.0 0
M  V30 10 F 13.7405 -2.049 0.0 0
M  V30 11 C 11.6914 0.0 0.0 0
M  V30 12 F 12.4414 1.299 0.0 0
M  V30 13 F 10.9414 1.299 0.0 0
M  V30 14 C 10.3924 -0.75 0.0 0
M  V30 15 F 9.6424 -2.049 0.0 0
M  V30 16 F 11.1424 -2.049 0.0 0
M  V30 17 C 9.0933 0.0 0.0 0
M  V30 18 F 9.8433 1.299 0.0 0
M  V30 19 F 8.3433 1.299 0.0 0
M  V30 20 C 7.7943 -0.75 0.0 0
M  V30 21 F 7.0442 -2.049 0.0 0
M  V30 22 F 8.5443 -2.049 0.0 0
M  V30 23 C 6.4952 0.0 0.0 0
M  V30 24 F 5.7452 -1.299 0.0 0
M  V30 25 F 4.9952 0.0 0.0 0
M  V30 26 C 6.4952 1.5 0.0 0
M  V30 27 O 7.7943 2.25 0.0 0
M  V30 28 N 5.1962 2.25 0.0 0
M  V30 29 C 5.1962 3.75 0.0 0
M  V30 30 C 6.4952 4.5 0.0 0
M  V30 31 O 7.7943 3.75 0.0 0
M  V30 32 O 6.4952 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_hLH`Mego`IABPpdJIAbPDdIICRPLdGICrPbdDi@jPjdNi@ZPrJPrFPrFPrFPrFYJUUUUUUUUSTp@@ !B_dlK}mds[ATR?Rw}[Bhm_B`@^FtR?Rw}[Bhm_AI|^FtR?Rw}^FHm_AI|^FtR?Rw}[Bi~UFpU[BilEWyK[Bh

>  <Molecule Name>
BTM02107

>  <Molecule Name 2>
BTM02107

>  <InChI>
InChI=1S/C11H4F17NO3/c12-4(13,3(32)29-1-2(30)31)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1H2,(H,29,32)(H,30,31)

>  <InChiKey>
HRTGRHQACULMKM-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H4F17NO3

>  <Major_Isotope_Mass>
520.991973

>  <ALogP>
3.4629

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02107

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)=O

>  <Precursor_InChI>
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)

>  <Precursor_InChIKey>
UZUFPBIDKMEQEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
463.9705

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.3301 1.0 0.0 0
M  V30 22 C -4.3301 2.0 0.0 0
M  V30 23 C -3.3301 1.0 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ}rmXeIruUUU@PUT@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|usu~`DBVJb}W?@

>  <Molecule Name>
BTM02108

>  <Molecule Name 2>
BTM02108

>  <InChI>
InChI=1S/C17H24O7/c1-8-5-6-10(9(7-8)17(2,3)4)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5-7,11-14,16,18-20H,1-4H3,(H,21,22)

>  <InChiKey>
DJRWCFLXTGCIJB-UHFFFAOYSA-N

>  <SMILES>
CC(C1=C(C=CC(=C1)C)OC2OC(C(O)C(O)C2O)C(O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
1.647

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02108

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKEHOXWJQXIQAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=C(C=CC(=C1)C)O)(C)C

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3

>  <Precursor_InChIKey>
IKEHOXWJQXIQAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -2.799 1.5 0.0 0
M  V30 14 C -1.299 3.0 0.0 0
M  V30 15 C 0.2009 1.5 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddatTRTfUiZ`HJh@@ !B|wbt^Hb}uwvH?Hb}_`BH?Gx?bOq~@M^}PA[JKxc|

>  <Molecule Name>
BTM02109

>  <Molecule Name 2>
BTM02109

>  <InChI>
InChI=1S/C11H16O4S/c1-8-5-6-10(15-16(12,13)14)9(7-8)11(2,3)4/h5-7H,1-4H3,(H,12,13,14)

>  <InChiKey>
HOQCPGKEVQXNID-UHFFFAOYSA-N

>  <SMILES>
CC(C1=C(C=CC(=C1)C)OS(O)(=O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O4S

>  <Major_Isotope_Mass>
244.07693

>  <ALogP>
3.0564

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02109

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKEHOXWJQXIQAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=C(C=CC(=C1)C)O)(C)C

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3

>  <Precursor_InChIKey>
IKEHOXWJQXIQAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 4.6471 1.299 0.0 0
M  V30 17 C 3.1471 1.299 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 O 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkIrJZIQSIZSFBTuUUUUSP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_Gx@Mst

>  <Molecule Name>
BTM02110

>  <Molecule Name 2>
BTM02110

>  <InChI>
InChI=1S/C12H20O8/c1-5(13)4-12(2,3)20-11-8(16)6(14)7(15)9(19-11)10(17)18/h6-9,11,14-16H,4H2,1-3H3,(H,17,18)

>  <InChiKey>
IETUWDFUZNNANS-UHFFFAOYSA-N

>  <SMILES>
C(C(C)=O)C(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O8

>  <Major_Isotope_Mass>
292.115818

>  <ALogP>
-1.73

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02110

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SWXVUIWOUIDPGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)=O)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

>  <Precursor_InChIKey>
SWXVUIWOUIDPGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0 CHG=1
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 N 2.598 -2.25 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 N 2.598 2.25 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 0.0 3.75 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 10 13
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg}@bBX@`IRifuWd}nh@@@@@@ !Bb@KW@gx?_`BHo]^}_`BH?Hc|upKW?Hb}_`@

>  <Molecule Name>
BTM02111

>  <Molecule Name 2>
BTM02111

>  <InChI>
InChI=1S/C11H11N2S/c1-14(10-6-2-4-8-12-10)11-7-3-5-9-13-11/h2-9H,1H3/q+1

>  <InChiKey>
VLLGVYPTNKHNDH-UHFFFAOYSA-N

>  <SMILES>
[S+](C=1N=CC=CC1)(C=2N=CC=CC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11N2S

>  <Major_Isotope_Mass>
203.064294

>  <ALogP>
1.5325

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02111

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQYNZOSCOWGGTP-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C=1N=CC=CC1)C=2N=CC=CC2

>  <Precursor_InChI>
InChI=1S/C10H8N2S/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H

>  <Precursor_InChIKey>
AQYNZOSCOWGGTP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0408

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 O 2.598 0.0 0.0 0
M  V30 19 C 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 0.9999 0.0 0
M  V30 21 C 4.4641 -1.5 0.0 0
M  V30 22 C 3.4641 -2.5 0.0 0
M  V30 23 C 2.4641 -1.5 0.0 0
M  V30 24 O 3.4641 1.5 0.0 0
M  V30 25 C 1.732 1.4999 0.0 0
M  V30 26 C 0.866 0.9999 0.0 0
M  V30 27 C 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVkQ{dTtRbfRvbfTbc`eMUUUUUUSU@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?b@JH_]^}_c}~Ou|ieQCWoXa}_c~H@`

>  <Molecule Name>
BTM02112

>  <Molecule Name 2>
BTM02112

>  <InChI>
InChI=1S/C18H32O9/c1-8(2)16(24)27-14(18(4,5)6)9(3)7-25-17-12(21)10(19)11(20)13(26-17)15(22)23/h8-14,17,19-21H,7H2,1-6H3,(H,22,23)

>  <InChiKey>
MUBAMPBJMULBOP-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(=O)OC(C(C)COC1OC(C(O)=O)C(C(C1O)O)O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O9

>  <Major_Isotope_Mass>
392.204633

>  <ALogP>
0.189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02112

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXISVHDWGVMPGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(=O)OC(C(C)CO)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
YXISVHDWGVMPGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 2.598 0.9999 0.0 0
M  V30 13 C 4.4641 -1.5 0.0 0
M  V30 14 C 3.4641 -2.5 0.0 0
M  V30 15 C 2.4641 -1.5 0.0 0
M  V30 16 O 3.4641 1.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.866 0.9999 0.0 0
M  V30 19 C 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@r@HHpRW`AFRRGJJYRJNKUUUTu@@@ !BmGos^}\Bb@KWo]\Buwu~@M\B_c?Wo]]}PA[JKwx?upKW_Wx@

>  <Molecule Name>
BTM02113

>  <Molecule Name 2>
BTM02113

>  <InChI>
InChI=1S/C12H24O6S/c1-8(2)11(13)18-10(12(4,5)6)9(3)7-17-19(14,15)16/h8-10H,7H2,1-6H3,(H,14,15,16)

>  <InChiKey>
RLTNSWRNCQAJJT-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(=O)OC(C(C)COS(O)(=O)=O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O6S

>  <Major_Isotope_Mass>
296.129359

>  <ALogP>
1.7849

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02113

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXISVHDWGVMPGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(=O)OC(C(C)CO)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
YXISVHDWGVMPGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 11.2583 1.0 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkIMrsZ}zjjjISUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|MswW_C\}u?pwO]]|MswW_C\}

>  <Molecule Name>
BTM02114

>  <Molecule Name 2>
BTM02114

>  <InChI>
InChI=1S/C21H40O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)27-21-18(24)16(22)17(23)19(28-21)20(25)26/h15-19,21-24H,3-14H2,1-2H3,(H,25,26)

>  <InChiKey>
LDSWRHXWEMDALF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O7

>  <Major_Isotope_Mass>
404.277404

>  <ALogP>
-5.5088

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02114

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALVGHPMGQNBJRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3

>  <Precursor_InChIKey>
ALVGHPMGQNBJRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0 CFG=2
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 11.2583 1.0 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@R@HHpP@QddatVRRRRRVjjjjjhTh@@ !Bu@^KA?A|mwsp__C|_g?p__A||Gwp_OC}|Gsp__A||Gwp?OA}|Gp

>  <Molecule Name>
BTM02115

>  <Molecule Name 2>
BTM02115

>  <InChI>
InChI=1S/C15H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)19-20(16,17)18/h15H,3-14H2,1-2H3,(H,16,17,18)

>  <InChiKey>
PTOOHPTXKODHPC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O4S

>  <Major_Isotope_Mass>
308.202131

>  <ALogP>
-3.9129

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02115

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALVGHPMGQNBJRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCC(C)O

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3

>  <Precursor_InChIKey>
ALVGHPMGQNBJRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2558 0.0 0
M  V30 2 C -1.3004 -4.5049 0.0 0
M  V30 3 O -2.6009 -5.2558 0.0 0
M  V30 4 C -1.3004 -3.0033 0.0 0
M  V30 5 O -2.6009 -2.2524 0.0 0
M  V30 6 C 0.0 -2.2524 0.0 0
M  V30 7 C -2.6009 -0.7508 0.0 0
M  V30 8 O 1.3004 -3.0033 0.0 0
M  V30 9 C 0.0 -0.7508 0.0 0
M  V30 10 O -3.9014 0.0 0.0 0
M  V30 11 C -1.3004 0.0 0.0 0
M  V30 12 O 1.3004 0.0 0.0 0
M  V30 13 C -5.2019 -0.7508 0.0 0
M  V30 14 O -1.3004 1.5016 0.0 0
M  V30 15 C -6.5023 0.0 0.0 0
M  V30 16 C -5.2019 -2.2524 0.0 0
M  V30 17 C -7.8028 -0.7508 0.0 0
M  V30 18 C -6.5023 1.5016 0.0 0
M  V30 19 C -6.5023 -3.0033 0.0 0
M  V30 20 C -3.9014 -3.0033 0.0 0
M  V30 21 C -7.8028 -2.2524 0.0 0
M  V30 22 C -8.004 1.5016 0.0 0
M  V30 23 C -6.5023 3.0033 0.0 0
M  V30 24 C -5.0007 1.5016 0.0 0
M  V30 25 C -3.251 -1.7053 0.0 0
M  V30 26 C -2.6009 -3.7541 0.0 0
M  V30 27 C -4.6522 -4.3037 0.0 0
M  V30 28 C -9.1033 -3.0033 0.0 0
M  V30 29 C -9.1033 -4.5049 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 30 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoAp@@HIrVkEBQdHdIFHfQdIBIDYDHHeIJuUUU@QEUUP@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@U?q~wu_|b@I~@M\}PIXjKwz@PIXjKu_|ust

>  <Molecule Name>
BTM02116

>  <Molecule Name 2>
BTM02116

>  <InChI>
InChI=1S/C22H34O7/c1-8-11-9-12(21(2,3)4)17(13(10-11)22(5,6)7)28-20-16(25)14(23)15(24)18(29-20)19(26)27/h9-10,14-16,18,20,23-25H,8H2,1-7H3,(H,26,27)

>  <InChiKey>
XTPRPIKYIVLUNA-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(C)(C)C)CC)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34O7

>  <Major_Isotope_Mass>
410.230453

>  <ALogP>
2.8397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02116

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVUXDWXKPROUDO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CC)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

>  <Precursor_InChIKey>
BVUXDWXKPROUDO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6136 -0.7544 0.0 0
M  V30 2 O 2.2363 -2.0612 0.0 0
M  V30 3 O 3.368 0.5523 0.0 0
M  V30 4 O 1.3068 0.0 0.0 0
M  V30 5 O 3.9204 -1.5089 0.0 0
M  V30 6 C 0.0 -0.7544 0.0 0
M  V30 7 C -1.3068 0.0 0.0 0
M  V30 8 C 0.0 -2.2634 0.0 0
M  V30 9 C -2.6136 -0.7544 0.0 0
M  V30 10 C -1.3068 1.5089 0.0 0
M  V30 11 C -1.3068 -3.0179 0.0 0
M  V30 12 C 1.3068 -3.0179 0.0 0
M  V30 13 C -2.6136 -2.2634 0.0 0
M  V30 14 C -2.8157 1.5089 0.0 0
M  V30 15 C -1.3068 3.0179 0.0 0
M  V30 16 C 0.2021 1.5089 0.0 0
M  V30 17 C 1.8262 -1.6432 0.0 0
M  V30 18 C 2.6136 -3.7724 0.0 0
M  V30 19 C 0.5523 -4.3247 0.0 0
M  V30 20 C -3.9204 -3.0179 0.0 0
M  V30 21 C -3.9204 -4.5268 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@R@HHpP@PTQDEdIBPbQFQBBhru@QEUU@@@ !BmGos^}\BbOsW_Wx?u?sW_Xa}uwu~@M_|bOss^{Q{u?sJDD@iuwwW@`

>  <Molecule Name>
BTM02117

>  <Molecule Name 2>
BTM02117

>  <InChI>
InChI=1S/C16H26O4S/c1-8-11-9-12(15(2,3)4)14(20-21(17,18)19)13(10-11)16(5,6)7/h9-10H,8H2,1-7H3,(H,17,18,19)

>  <InChiKey>
KUSVGLMOHPKECF-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(C)(C)C)CC)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O4S

>  <Major_Isotope_Mass>
314.15518

>  <ALogP>
4.2491

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02117

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVUXDWXKPROUDO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)CC)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3

>  <Precursor_InChIKey>
BVUXDWXKPROUDO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 2.598 2.25 0.0 0
M  V30 16 C 4.647 2.799 0.0 0
M  V30 17 C 5.397 1.4999 0.0 0
M  V30 18 C 2.598 3.75 0.0 0
M  V30 19 C 1.299 4.5 0.0 0
M  V30 20 C 3.8971 4.5 0.0 0
M  V30 21 C 1.299 6.0 0.0 0
M  V30 22 C 3.8971 6.0 0.0 0
M  V30 23 C 2.598 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmIcDdIUVmUUUUUUU@@@ !B_`CW@hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_UToWqY~O}^}bGu~Owx?bGt

>  <Molecule Name>
BTM02118

>  <Molecule Name 2>
BTM02118

>  <InChI>
InChI=1S/C16H28O7/c1-16(2,8-9-6-4-3-5-7-9)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h9-13,15,17-19H,3-8H2,1-2H3,(H,20,21)

>  <InChiKey>
OAOBFNKTDDWPBZ-UHFFFAOYSA-N

>  <SMILES>
O(C(CC1CCCCC1)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-2.1074

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02118

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XRIXVTPYOOVPIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC1CCCCC1)(C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-10(2,11)8-9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3

>  <Precursor_InChIKey>
XRIXVTPYOOVPIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.7499 0.0 0 CFG=1
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0 CFG=2
M  V30 9 C 5.1961 -2.2499 0.0 0
M  V30 10 O 0.0 -2.2499 0.0 0
M  V30 11 C 1.299 -4.5 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.7499 0.0 0
M  V30 15 C 6.4951 -2.9999 0.0 0 CFG=1
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 C 6.4951 -4.4999 0.0 0
M  V30 22 O -2.598 -2.2499 0.0 0
M  V30 23 C -1.299 -4.4999 0.0 0
M  V30 24 C -3.8971 -2.9999 0.0 0
M  V30 25 O 0.0 -5.25 0.0 0
M  V30 26 C -2.598 -5.2499 0.0 0
M  V30 27 C -5.1961 -2.2499 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 29 O -2.598 -6.7499 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -6.4951 -2.9999 0.0 0
M  V30 32 O -5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 8 14
M  V30 14 1 15 9
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21 CFG=1
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 12 17
M  V30 33 1 15 20
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 8 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPI@@@DIJackgolbbTTTRbRtRTzbfTV`SfTvsTEPUQUUUTtU`QNDy@@ !B_c~H_]^}b@KW?Gx?bGu~@Gx@u{wWoWx?b@JH?M_|_c~H_]^}_`A~@K^}_hCW?Hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM02119

>  <Molecule Name 2>
BTM02119

>  <InChI>
InChI=1S/C23H32O9/c1-11(2)13-9-8-12(3)10-16(13)30-22(29)14-6-4-5-7-15(14)31-23-19(26)17(24)18(25)20(32-23)21(27)28/h4-7,11-13,16-20,23-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,16-,17?,18?,19?,20?,23?/m1/s1

>  <InChiKey>
PFPOHJWTMJBEQO-COCIRNLTSA-N

>  <SMILES>
[C@@H]1([C@@H](CC[C@H](C1)C)[C@@H](C)C)OC(=O)C=2C=CC=CC2OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H32O9

>  <Major_Isotope_Mass>
452.204633

>  <ALogP>
0.6394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02119

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJOXEWUZWQYCGL-DVOMOZLQSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](CC[C@H](C1)C)[C@@H](C)C)OC(=O)C=2C=CC=CC2O

>  <Precursor_InChI>
InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3/t12-,13+,16-/m1/s1

>  <Precursor_InChIKey>
SJOXEWUZWQYCGL-DVOMOZLQSA-N

>  <Precursor_Major_Isotope_Mass>
276.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 11.6913 1.4999 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 6.4951 1.5 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkIMrsZ~skNlISUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bOr~os\}bCtHO]_|_c|wO]_|Msu~@M_|MswW?C\}_`CW?C\}u?pwOWx@

>  <Molecule Name>
BTM02120

>  <Molecule Name 2>
BTM02120

>  <InChI>
InChI=1S/C21H40O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h13-19,21-24H,5-12H2,1-4H3,(H,25,26)

>  <InChiKey>
RCXSQUBNSINHSA-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O7

>  <Major_Isotope_Mass>
404.277404

>  <ALogP>
-1.0953

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02120

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDPUXESLSOZSIB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCO

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3

>  <Precursor_InChIKey>
HDPUXESLSOZSIB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@R@HHpP@QddarTVRbrTVjjjjj`@@ !B|wbt^M]}bGwW@m^}upKW_Wx@upKW_]_|uwu~@M\BuwwW@m^}_`@

>  <Molecule Name>
BTM02121

>  <Molecule Name 2>
BTM02121

>  <InChI>
InChI=1S/C15H32O4S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h13-15H,5-12H2,1-4H3,(H,16,17,18)

>  <InChiKey>
QEFJAQSXMZVPBH-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O4S

>  <Major_Isotope_Mass>
308.202131

>  <ALogP>
0.5006

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02121

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDPUXESLSOZSIB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCO

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3

>  <Precursor_InChIKey>
HDPUXESLSOZSIB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 O 1.732 -0.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 1.732 -3.5 0.0 0
M  V30 9 C 3.4641 -3.4999 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.9999 0.0 0
M  V30 12 O 3.4641 -4.4999 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 5.1961 -3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 6.9282 -1.5 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 7.7942 -2.0 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 7.7942 -3.0 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 C 8.6602 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ}jjjISUUUUUUUT@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKwHoT`B_e?Ho\b}R@I~W|b}

>  <Molecule Name>
BTM02122

>  <Molecule Name 2>
BTM02122

>  <InChI>
InChI=1S/C18H34O7/c1-3-5-7-9-11-12(10-8-6-4-2)24-18-15(21)13(19)14(20)16(25-18)17(22)23/h12-16,18-21H,3-11H2,1-2H3,(H,22,23)

>  <InChiKey>
LTORBBJPCZVKNB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O7

>  <Major_Isotope_Mass>
362.230453

>  <ALogP>
-4.6448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02122

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LRBBIFXICMMTOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)CCCCC

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
LRBBIFXICMMTOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -1.9999 0.0 0
M  V30 2 O 3.8301 -1.1339 0.0 0
M  V30 3 O 4.8301 -2.866 0.0 0
M  V30 4 O 5.1961 -1.4999 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 3.4641 2.5 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 2.598 3.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddatRRRRRuUUUUBe@@ !BeR}_Eha}_`A~Oxa}uwvH?M_|bGwW_X`BupJH_]]}b@H

>  <Molecule Name>
BTM02123

>  <Molecule Name 2>
BTM02123

>  <InChI>
InChI=1S/C12H26O4S/c1-3-5-7-9-11-12(10-8-6-4-2)16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

>  <InChiKey>
YBRJOFRRFFDCEO-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OS(O)(=O)=O)CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O4S

>  <Major_Isotope_Mass>
266.15518

>  <ALogP>
-3.0489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02123

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LRBBIFXICMMTOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)CCCCC

>  <Precursor_InChI>
InChI=1S/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3

>  <Precursor_InChIKey>
LRBBIFXICMMTOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 12.9903 -2.25 0.0 0
M  V30 6 C 12.9903 0.7499 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 14.2894 1.5 0.0 0
M  V30 10 O 11.6913 -3.0 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 10.3923 2.25 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 11.6913 4.5 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 12.9903 3.75 0.0 0
M  V30 23 O 11.6913 6.0 0.0 0
M  V30 24 N 2.598 -2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkqr@EN{Jwjmfl@QdbdRbtjbfrRbeeUUUSMUMS@@@ !BuwvH_]_||wnt^xc|uwu~@E|VbGu~@Hc|bOsW?Gx@bGu~@Hc|upJH_]]}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM02124

>  <Molecule Name 2>
BTM02124

>  <InChI>
InChI=1S/C16H29N3O7S/c1-9(2)16(3,8-20)27-7-11(14(24)18-6-13(22)23)19-12(21)5-4-10(17)15(25)26/h9-11,20H,4-8,17H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

>  <InChiKey>
BTBUVWYEBMZJOH-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(C)(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29N3O7S

>  <Major_Isotope_Mass>
407.172621

>  <ALogP>
-2.3873

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02124

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JATXAMXFNMUGBL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C1(C)CO1

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-5(2)6(3)4-7-6/h5H,4H2,1-3H3

>  <Precursor_InChIKey>
JATXAMXFNMUGBL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.3301 1.0 0.0 0
M  V30 21 C -4.3301 2.0 0.0 0
M  V30 22 C -3.3301 1.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rtbTekUUUUUUUP@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGusnKQxu{t

>  <Molecule Name>
BTM02125

>  <Molecule Name 2>
BTM02125

>  <InChI>
InChI=1S/C16H28O7/c1-16(2,3)8-6-4-5-7-9(8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
AMCQNTRKHVGFOR-UHFFFAOYSA-N

>  <SMILES>
C1(C(CCCC1)C(C)(C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-1.5137

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02125

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLTWBMHADAJAAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CCCC1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
DLTWBMHADAJAAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.799 1.5 0.0 0
M  V30 13 C -1.299 3.0 0.0 0
M  V30 14 C 0.2009 1.5 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJIRIWVjjjj@@ !B|wbt^M^}bKwW?M^}_`A~O}_|u?sWoT@Vrb}~@@

>  <Molecule Name>
BTM02126

>  <Molecule Name 2>
BTM02126

>  <InChI>
InChI=1S/C10H20O4S/c1-10(2,3)8-6-4-5-7-9(8)14-15(11,12)13/h8-9H,4-7H2,1-3H3,(H,11,12,13)

>  <InChiKey>
ALFOKIJDZUIQET-UHFFFAOYSA-N

>  <SMILES>
C1(C(CCCC1)C(C)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.0822

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02126

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLTWBMHADAJAAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CCCC1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
DLTWBMHADAJAAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ~rheYJuUUUT@D@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOU_|_`CWOU_|U?sWOP

>  <Molecule Name>
BTM02127

>  <Molecule Name 2>
BTM02127

>  <InChI>
InChI=1S/C14H18O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h1-5,9-12,14-17H,6-7H2,(H,18,19)

>  <InChiKey>
HIXLLXLCNONZRH-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
-0.1636

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02127

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <Precursor_InChIKey>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPyJIKSVj`@@@ !B|wbt^Hb}u{vH@hb}b@JH_Wx@bOrH@gx@

>  <Molecule Name>
BTM02128

>  <Molecule Name 2>
BTM02128

>  <InChI>
InChI=1S/C8H10O4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)

>  <InChiKey>
DIYZUWALSKUDMZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.4323

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02128

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

>  <Precursor_InChIKey>
WRMNZCZEMHIOCP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 1.732 1.5 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}sHeMUUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H?Gx?u?rH_P

>  <Molecule Name>
BTM02129

>  <Molecule Name 2>
BTM02129

>  <InChI>
InChI=1S/C14H26O7/c1-5-7(4)11(6(2)3)20-14-10(17)8(15)9(16)12(21-14)13(18)19/h6-12,14-17H,5H2,1-4H3,(H,18,19)

>  <InChiKey>
GGYGFJFLSMBWGB-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-1.6858

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02129

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCRQJBCLZKHOGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)C(C)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3

>  <Precursor_InChIKey>
UCRQJBCLZKHOGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzJJIZjjh@@ !BWrfUDH`B_c}~@H`BupJH_Wx@uwu~@H`B

>  <Molecule Name>
BTM02130

>  <Molecule Name 2>
BTM02130

>  <InChI>
InChI=1S/C8H18O4S/c1-5-7(4)8(6(2)3)12-13(9,10)11/h6-8H,5H2,1-4H3,(H,9,10,11)

>  <InChiKey>
ZTNIGMDWWBXMPV-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OS(O)(=O)=O)C(C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-0.0899

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02130

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCRQJBCLZKHOGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)C(C)CC

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3

>  <Precursor_InChIKey>
UCRQJBCLZKHOGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 5.1961 1.5 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}kjbTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02131

>  <Molecule Name 2>
BTM02131

>  <InChI>
InChI=1S/C16H30O7/c1-3-5-6-7-8-9-10(4-2)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)

>  <InChiKey>
BUGZQKZCCBBKLE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-4.0688

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02131

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0 CFG=2
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPzIKIIZjjjhj`@ !BbscTNK^}|Ku~_{^}|Kvw_OA|m{vw_K^}mwrwoP

>  <Molecule Name>
BTM02132

>  <Molecule Name 2>
BTM02132

>  <InChI>
InChI=1S/C10H22O4S/c1-3-5-6-7-8-9-10(4-2)14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)

>  <InChiKey>
YIOMLQGQTLNUFX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
-2.4729

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02132

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
ICEQLCZWZXUUIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.2499 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 10.3923 -5.25 0.0 0
M  V30 29 C 10.3923 -6.75 0.0 0
M  V30 30 C 11.6913 -7.5 0.0 0
M  V30 31 C 11.6913 -9.0 0.0 0
M  V30 32 C 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTtuU@HMLr@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@gy@R@I~PI_|_dBW@gy@epH

>  <Molecule Name>
BTM02133

>  <Molecule Name 2>
BTM02133

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,19-22,24,26-28H,2-5,8,11-17H2,1H3,(H,29,30)/b7-6-,10-9-

>  <InChiKey>
JLRXBKFSISHIHN-HZJYTTRNSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C\C/C=C\CCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-2.7507

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02133

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC/C=C\C/C=C\CCCCC

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

>  <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.2499 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 9.0932 -4.5 0.0 0
M  V30 20 C 10.3923 -5.25 0.0 0
M  V30 21 C 10.3923 -6.75 0.0 0
M  V30 22 C 11.6913 -7.5 0.0 0
M  V30 23 C 11.6913 -9.0 0.0 0
M  V30 24 C 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjiijhBGLT !B_c?W_Xa}b@JH_Wx?b@JH_X`BbGvH@ha}b@JH_X`B_`BH?Gx@u?q~@M_|_`CW@`

>  <Molecule Name>
BTM02134

>  <Molecule Name 2>
BTM02134

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6-,10-9-

>  <InChiKey>
YCRHZEHWEYAHCO-HZJYTTRNSA-N

>  <SMILES>
C(=O)(CCCCCCC/C=C\C/C=C\CCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-1.7851

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02134

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC/C=C\C/C=C\CCCCC

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

>  <Precursor_InChIKey>
OYHQOLUKZRVURQ-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 8.6602 1.4999 0.0 0
M  V30 8 O 6.0621 2.9999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 C 8.6602 2.4999 0.0 0
M  V30 12 O 7.7942 3.9999 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 O 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 7.7942 -1.9999 0.0 0
M  V30 21 C 11.2583 1.0 0.0 0
M  V30 22 C 7.7942 -2.9999 0.0 0
M  V30 23 C 12.1243 1.4999 0.0 0
M  V30 24 C 6.9282 -3.4999 0.0 0
M  V30 25 C 12.1243 2.4999 0.0 0
M  V30 26 C 6.9282 -4.4999 0.0 0
M  V30 27 C 12.9903 2.9999 0.0 0
M  V30 28 C 6.0621 -4.9999 0.0 0
M  V30 29 C 12.9903 3.9999 0.0 0
M  V30 30 C 6.0621 -5.9999 0.0 0
M  V30 31 C 13.8564 4.4999 0.0 0
M  V30 32 C 5.1961 -6.4999 0.0 0
M  V30 33 O 4.3301 -5.9999 0.0 0
M  V30 34 O 5.1961 -7.4999 0.0 0
M  V30 35 C 4.3301 -7.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PE@@@DBNIMK@`XTfyYm^yuUUU^qEFjjjjjjjjjij@@@ !BOPb|bC~~_]\}bG}~oHb?OkwWOX`}BOpwO{x@_kwW_H`BMs}~@Gz}u?pwOwx@_kwW@c\?_`A~o]\BMs}~@Gy|bOpw@Gx

>  <Molecule Name>
BTM02135

>  <Molecule Name 2>
BTM02135

>  <InChI>
InChI=1S/C25H46O10/c1-3-4-5-6-9-12-15-18(17(26)14-11-8-7-10-13-16-19(27)33-2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h17-18,20-23,25-26,28-30H,3-16H2,1-2H3,(H,31,32)

>  <InChiKey>
PGUFOSXXXGPSLF-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCC(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H46O10

>  <Major_Isotope_Mass>
506.309098

>  <ALogP>
-6.3128

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02135

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCCCCCCC(O)C(O)CCCCCCCC)OC

>  <Precursor_InChI>
InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.277

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -2.0 0.0 0
M  V30 2 C 12.1243 -1.5 0.0 0
M  V30 3 O 12.1243 -0.5 0.0 0
M  V30 4 C 11.2583 -2.0 0.0 0
M  V30 5 O 10.3923 -1.4999 0.0 0
M  V30 6 C 11.2583 -2.9999 0.0 0
M  V30 7 C 9.5262 -2.0 0.0 0
M  V30 8 O 12.1243 -3.4999 0.0 0
M  V30 9 C 10.3923 -3.4999 0.0 0
M  V30 10 O 8.6602 -1.5 0.0 0
M  V30 11 C 9.5262 -3.0 0.0 0
M  V30 12 O 10.3923 -4.5 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 8.6602 -3.5 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.9999 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 1.4999 0.0 0
M  V30 21 C 6.9282 -1.4999 0.0 0
M  V30 22 C 10.3923 2.4999 0.0 0
M  V30 23 C 6.0621 -2.0 0.0 0
M  V30 24 C 11.2583 2.9999 0.0 0
M  V30 25 C 6.0621 -3.0 0.0 0
M  V30 26 C 11.2583 3.9999 0.0 0
M  V30 27 C 5.1961 -3.5 0.0 0
M  V30 28 C 12.1243 4.4999 0.0 0
M  V30 29 C 5.1961 -4.5 0.0 0
M  V30 30 C 12.1243 5.4999 0.0 0
M  V30 31 C 4.3301 -5.0 0.0 0
M  V30 32 C 12.9903 5.9999 0.0 0
M  V30 33 O 3.4641 -4.5 0.0 0
M  V30 34 O 4.3301 -6.0 0.0 0
M  V30 35 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PE@@@DBNIMK@`X\bfbTTrVfbrRRRRRRaDTZjjjjjjjjjfh@@ !BU?r~@M^}?c}W?C]}o`@wOWx?U?qW_Ha}u{u~Ox`BbGwWoXa}_c~H@m^}bGu~Ox`Bu{vH_Wx?bOsWoXa}_c}~Ox`BbGt

>  <Molecule Name>
BTM02136

>  <Molecule Name 2>
BTM02136

>  <InChI>
InChI=1S/C25H46O10/c1-3-4-5-6-8-11-14-17(26)18(15-12-9-7-10-13-16-19(27)33-2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h17-18,20-23,25-26,28-30H,3-16H2,1-2H3,(H,31,32)

>  <InChiKey>
KYRDKRLQVOCAHV-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)C(O)CCCCCCCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H46O10

>  <Major_Isotope_Mass>
506.309098

>  <ALogP>
-6.3128

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02136

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCCCCCCC(O)C(O)CCCCCCCC)OC

>  <Precursor_InChI>
InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.277

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 1.4999 0.0 0
M  V30 2 O 10.8923 0.6339 0.0 0
M  V30 3 O 9.8923 2.366 0.0 0
M  V30 4 O 9.5262 1.0 0.0 0
M  V30 5 O 11.2583 1.9999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 O 8.6602 -1.4999 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 11.2583 -2.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 11.2583 -3.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 12.1243 -3.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 12.1243 -4.5 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 12.9903 -5.0 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 12.9903 -6.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkAr@HHpPPy`BLddNbbrRRRRRVfVjjjjjjih@@ !BWrfUDH`B_c}~@H`BupI~@Ha}uwvH@m\BbGwW_X`BupJH_]]}bOsW?Ha}uwvH?Gx@bGvH?@

>  <Molecule Name>
BTM02137

>  <Molecule Name 2>
BTM02137

>  <InChI>
InChI=1S/C19H38O7S/c1-3-4-5-6-9-12-15-18(26-27(22,23)24)17(20)14-11-8-7-10-13-16-19(21)25-2/h17-18,20H,3-16H2,1-2H3,(H,22,23,24)

>  <InChiKey>
IAIDRUFJGHFMIL-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCC(O)C(OS(O)(=O)=O)CCCCCCCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H38O7S

>  <Major_Isotope_Mass>
410.233825

>  <ALogP>
-4.7169

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02137

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCCCCCCC(O)C(O)CCCCCCCC)OC

>  <Precursor_InChI>
InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.277

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 -3.0 0.0 0
M  V30 2 O 10.9413 -1.7009 0.0 0
M  V30 3 O 12.4413 -4.299 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 O 10.3923 -3.75 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 C 14.2894 0.0 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 O 14.2894 1.5 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 11.6913 1.4999 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 10.3923 2.2499 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 9.0932 4.4999 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 9.0932 5.9999 0.0 0
M  V30 20 C 22.0836 0.0 0.0 0
M  V30 21 C 7.7942 6.7499 0.0 0
M  V30 22 C 23.3826 -0.75 0.0 0
M  V30 23 C 7.7942 8.2499 0.0 0
M  V30 24 C 24.6817 0.0 0.0 0
M  V30 25 O 9.0932 8.9999 0.0 0
M  V30 26 O 6.4951 8.9999 0.0 0
M  V30 27 C 6.4951 10.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkAr@HHpPPy`BLddNbbrRRRRRRaVjjjjjjih@@ !BeR}_Eha}_`A~O}]}bGu~O}_|bOsW_Xa}u?rH?M]}bGwW@h`BuwvH_]\Bb@KW_Wx@bGvH?@

>  <Molecule Name>
BTM02138

>  <Molecule Name 2>
BTM02138

>  <InChI>
InChI=1S/C19H38O7S/c1-3-4-5-6-8-11-14-17(20)18(26-27(22,23)24)15-12-9-7-10-13-16-19(21)25-2/h17-18,20H,3-16H2,1-2H3,(H,22,23,24)

>  <InChiKey>
AWZQWVLORRUPBX-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCC(OS(O)(=O)=O)C(O)CCCCCCCC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H38O7S

>  <Major_Isotope_Mass>
410.233825

>  <ALogP>
-4.7169

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02138

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(CCCCCCCC(O)C(O)CCCCCCCC)OC

>  <Precursor_InChI>
InChI=1S/C19H38O4/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3

>  <Precursor_InChIKey>
RITHLQKJQSKUAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.277

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3301 4.0 0.0 0
M  V30 2 C -4.3301 3.0 0.0 0
M  V30 3 O -5.1961 2.5 0.0 0
M  V30 4 C -3.4641 2.5 0.0 0
M  V30 5 O -3.4641 1.5 0.0 0
M  V30 6 C -2.598 3.0 0.0 0
M  V30 7 C -2.598 1.0 0.0 0
M  V30 8 O -2.598 4.0 0.0 0
M  V30 9 C -1.732 2.4999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 1.4999 0.0 0
M  V30 12 O -0.866 2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 C -4.4641 -0.4999 0.0 0 CFG=2
M  V30 16 C -2.9641 -1.366 0.0 0
M  V30 17 C -4.1307 0.6547 0.0 0
M  V30 18 C -4.8704 -1.456 0.0 0 CFG=2
M  V30 19 C -5.7141 -1.799 0.0 0
M  V30 20 C -4.8243 0.3357 0.0 0
M  V30 21 C -3.4641 -2.232 0.0 0 CFG=1
M  V30 22 C -2.0981 -1.866 0.0 0
M  V30 23 C -2.0981 -0.866 0.0 0
M  V30 24 C -5.1507 0.6755 0.0 0
M  V30 25 C -5.6307 -0.2113 0.0 0 CFG=2
M  V30 26 C -4.4953 -2.1059 0.0 0
M  V30 27 C -5.2141 -2.665 0.0 0
M  V30 28 C -6.6307 -0.2113 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 15 19
M  V30 19 1 15 20 CFG=1
M  V30 20 1 21 16
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25 CFG=1
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 25 28 CFG=1
M  V30 28 1 9 11
M  V30 29 1 21 26 CFG=1
M  V30 30 1 21 27
M  V30 31 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 18 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkYEMDhidmIiEHeEqJKLj~cZjjjjjjjjjjFceEE`t@ !BWOZVw@jMrXM\C`iMemsrc\dCW@y\}`jMBhu~DweUPciBNUvE_pi~V{|MmSKBA\HzbTNywTHE

>  <Molecule Name>
BTM02139

>  <Molecule Name 2>
BTM02139

>  <InChI>
InChI=1S/C21H34O7/c1-10-5-8-21(19(2,3)11-6-7-20(21,4)12(10)9-11)28-18-15(24)13(22)14(23)16(27-18)17(25)26/h10-16,18,22-24H,5-9H2,1-4H3,(H,25,26)/t10-,11+,12-,13?,14?,15?,16?,18?,20-,21+/m0/s1

>  <InChiKey>
YWUQHIICNLTKEQ-CHUDJIANSA-N

>  <SMILES>
[C@@]12(CC[C@@H]3C[C@H]1[C@H](CC[C@]2([C@@]3(C)C)OC4OC(C(O)=O)C(C(C4O)O)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.5189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02139

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGHMUJBZYLPWFD-CUZKYEQNSA-N

>  <Precursor_SMILE>
[C@@]12(CC[C@@H]3C[C@H]1[C@H](CC[C@]2([C@@]3(C)C)O)C)C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1

>  <Precursor_InChIKey>
GGHMUJBZYLPWFD-CUZKYEQNSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0 CFG=1
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4952 -3.0 0.0 0 CFG=1
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -8.5442 0.549 0.0 0
M  V30 21 C -9.2942 -0.75 0.0 0
M  V30 22 C -6.4952 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}kRITTmUUUUUUT`tc@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?qW?M\}\wbt^M\}

>  <Molecule Name>
BTM02140

>  <Molecule Name 2>
BTM02140

>  <InChI>
InChI=1S/C15H26O7/c1-7-4-8(6-15(2,3)5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h7-12,14,16-18H,4-6H2,1-3H3,(H,19,20)/t7-,8+,9?,10?,11?,12?,14?/m0/s1

>  <InChiKey>
UBHKGBLQSMPWBT-NKFYFKIPSA-N

>  <SMILES>
[C@@H]1(CC(C[C@H](C1)C)(C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-0.4686

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02140

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRRVXFOKWJKTGG-JGVFFNPUSA-N

>  <Precursor_SMILE>
[C@@H]1(CC(C[C@H](C1)C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1

>  <Precursor_InChIKey>
BRRVXFOKWJKTGG-JGVFFNPUSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=1
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0 CFG=1
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.348 0.549 0.0 0
M  V30 13 C -4.098 -0.75 0.0 0
M  V30 14 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzIJQRjuUUUITf@@ !Bu@^KA{]||Krw?[]|_g~w_[_}_g|?JYU`_g|

>  <Molecule Name>
BTM02141

>  <Molecule Name 2>
BTM02141

>  <InChI>
InChI=1S/C9H18O4S/c1-7-4-8(13-14(10,11)12)6-9(2,3)5-7/h7-8H,4-6H2,1-3H3,(H,10,11,12)/t7-,8+/m0/s1

>  <InChiKey>
AJBHRIAVMLKZRT-JGVFFNPUSA-N

>  <SMILES>
[C@@H]1(CC(C[C@H](C1)C)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
1.1273

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02141

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRRVXFOKWJKTGG-JGVFFNPUSA-N

>  <Precursor_SMILE>
[C@@H]1(CC(C[C@H](C1)C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1

>  <Precursor_InChIKey>
BRRVXFOKWJKTGG-JGVFFNPUSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C 0.866 -3.0 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 1.732 -3.4999 0.0 0
M  V30 13 O -1.732 -1.4999 0.0 0
M  V30 14 C -0.866 -2.9999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C -1.732 -3.4999 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 20 O -1.732 -4.4999 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -4.3301 -1.9999 0.0 0
M  V30 23 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 10 12
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@Hx[vRuZdrwJ}lvsKPTmPPQUUSQ@@@ !B_c~H_]^}b@KW?Gx?_`CWo]^}u?q~O{^}_hCW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM02142

>  <Molecule Name 2>
BTM02142

>  <InChI>
InChI=1S/C14H16O9/c1-21-13(20)6-4-2-3-5-7(6)22-14-10(17)8(15)9(16)11(23-14)12(18)19/h2-5,8-11,14-17H,1H3,(H,18,19)

>  <InChiKey>
HRVPLLRMYVVOIF-UHFFFAOYSA-N

>  <SMILES>
O=C(OC)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.2475

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02142

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OC)C1=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

>  <Precursor_InChIKey>
OSWPMRLSEDHDFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 8.6602 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 7.7942 3.9999 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 6.9282 5.4999 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.0621 5.9999 0.0 0
M  V30 22 O 6.0621 2.9999 0.0 0
M  V30 23 C 5.1961 4.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 6.0621 6.9999 0.0 0
M  V30 26 C 5.1961 5.4999 0.0 0
M  V30 27 O 4.3301 4.0 0.0 0
M  V30 28 O 6.9282 7.4999 0.0 0
M  V30 29 O 5.1961 7.4999 0.0 0
M  V30 30 O 4.3301 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 10 12
M  V30 31 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAH@@HmFj}gndrrjzjrlm|rtv[TDDUUUUUMD@@ !Boe~W_T`}UpJ~Wz`BewthOW@}UpIp@i]}rKuW@d`Bewv~@L`}UpIH@gy_bOrW_Wy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM02143

>  <Molecule Name 2>
BTM02143

>  <InChI>
InChI=1S/C21H30O9/c1-2-3-4-5-6-7-12-28-20(27)13-8-10-14(11-9-13)29-21-17(24)15(22)16(23)18(30-21)19(25)26/h8-11,15-18,21-24H,2-7,12H2,1H3,(H,25,26)

>  <InChiKey>
HTPMYFJWHLLBAT-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)OCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O9

>  <Major_Isotope_Mass>
426.188983

>  <ALogP>
-2.1423

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02143

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(=O)OCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3

>  <Precursor_InChIKey>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 -2.9999 0.0 0
M  V30 2 O 10.2583 -3.0 0.0 0
M  V30 3 O 12.2583 -2.9999 0.0 0
M  V30 4 O 11.2583 -1.9999 0.0 0
M  V30 5 O 11.2583 -3.9999 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 10.3923 -0.4999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -1.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 O 7.7942 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@r@HHpPu`AFRRGQIYSIIIJRej@BZjj`@@ !B]Gosny]|RHIWwPE?UpJWWS\CU?qWO[y_UxIWOU^BUsuW`e\}UxIWOU^B

>  <Molecule Name>
BTM02144

>  <Molecule Name 2>
BTM02144

>  <InChI>
InChI=1S/C15H22O6S/c1-2-3-4-5-6-7-12-20-15(16)13-8-10-14(11-9-13)21-22(17,18)19/h8-11H,2-7,12H2,1H3,(H,17,18,19)

>  <InChiKey>
LKNUSCIQEHIZSP-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)OS(O)(=O)=O)(=O)OCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22O6S

>  <Major_Isotope_Mass>
330.113709

>  <ALogP>
-0.7329

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02144

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(=O)OCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3

>  <Precursor_InChIKey>
RIKCMEDSBFQFAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 Cl 9.5262 1.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 Cl 8.6602 -1.4999 0.0 0
M  V30 6 S 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpp`AFkjvR}FBHQDDbJAFQSSIQJJ[IJJVUUUSMUMS@@@ !Buwu~O}_|_`CW_]_|uwwW?Gx?uwwW_Xa}_c?W?Gx?uwvH_]_|b@I~Owx@uwu~O}_|

>  <Molecule Name>
BTM02145

>  <Molecule Name 2>
BTM02145

>  <InChI>
InChI=1S/C12H18Cl3N3O6S/c13-9(14)10(15)25-4-6(11(22)17-3-8(20)21)18-7(19)2-1-5(16)12(23)24/h5-6,9-10H,1-4,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
WFIMRBCJAPQBOC-UHFFFAOYSA-N

>  <SMILES>
C(C(Cl)Cl)(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18Cl3N3O6S

>  <Major_Isotope_Mass>
436.998189

>  <ALogP>
-0.8006

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02145

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QPFMBZIOSGYJDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H

>  <Precursor_InChIKey>
QPFMBZIOSGYJDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.891

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 C -7.7942 -1.9999 0.0 0
M  V30 25 C -6.9282 -3.4999 0.0 0
M  V30 26 C -7.7942 -2.9999 0.0 0
M  V30 27 C -8.6602 -1.4999 0.0 0
M  V30 28 N -8.6602 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 19 20
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoPp@I[@`gMVrJZIQSIZZIEQISBTgHymUUUPDD@EP@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}b@KW@h`BbKvH@hb}_`BH?Hc|_`BHoXc|

>  <Molecule Name>
BTM02146

>  <Molecule Name 2>
BTM02146

>  <InChI>
InChI=1S/C20H24N2O6/c1-9-7-11(3-5-13(9)21)12-4-6-14(10(2)8-12)22-19-17(25)15(23)16(24)18(28-19)20(26)27/h3-8,15-19,22-25H,21H2,1-2H3,(H,26,27)

>  <InChiKey>
XRIQMIVGJYJXDR-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C=C(C)C(=CC2)N)C=C(C)C(=CC1)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24N2O6

>  <Major_Isotope_Mass>
388.163436

>  <ALogP>
1.3297

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02146

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUIURNJTPRWVAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C=C(C)C(=CC2)N)C=C(C)C(=CC1)N

>  <Precursor_InChI>
InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

>  <Precursor_InChIKey>
NUIURNJTPRWVAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.1313

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 C -6.4951 -2.9999 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 C -6.4951 -4.4999 0.0 0
M  V30 18 C -7.7942 -2.2499 0.0 0
M  V30 19 N -7.7942 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 10 11
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleQ@@DIAdTVbbQTRTte^Bu@PP@T@@@ !B_c~Ho]]}bOq~@Ha}bOsW?Hc|bKvH?Hb}_`BH@h`B_`BH_Xc|

>  <Molecule Name>
BTM02147

>  <Molecule Name 2>
BTM02147

>  <InChI>
InChI=1S/C16H18N2O/c1-10-8-13(4-6-15(10)17)14-5-7-16(11(2)9-14)18-12(3)19/h4-9H,17H2,1-3H3,(H,18,19)

>  <InChiKey>
GHTBEGLKAXDXCH-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C=C(C)C(=CC2)N)C=C(C)C(=CC1)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18N2O

>  <Major_Isotope_Mass>
254.141913

>  <ALogP>
2.7982

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02147

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUIURNJTPRWVAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C=C(C)C(=CC2)N)C=C(C)C(=CC1)N

>  <Precursor_InChI>
InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

>  <Precursor_InChIKey>
NUIURNJTPRWVAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.1313

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 9.5262 1.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 8.6602 -1.4999 0.0 0
M  V30 9 N 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -1.5 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 -2.0 0.0 0
M  V30 15 N 11.2583 -2.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 13.8564 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 11.2583 -3.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 10.3923 -3.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 9.5262 -3.0 0.0 0
M  V30 26 O 10.3923 -4.5 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 N 16.4544 1.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 O 17.3205 -1.4999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elT\AH@AGMeMK@aigo`@cIEDihieLieddheChbjjjfffjfZjZhBBj@ !BupJH@m]}_`BH_]\B_c~H@gx?_`CW_Wx@uwvH_]\BupJH@h`Buwu~@Ha}upJH@gx?b@KW_Xa}_`CW?M\Bb@KW_]\Buwt

>  <Molecule Name>
BTM02148

>  <Molecule Name 2>
BTM02148

>  <InChI>
InChI=1S/C23H39N3O8S/c1-4-5-6-7-8-9-12-34-23(33)15(2)16(3)35-14-18(21(30)25-13-20(28)29)26-19(27)11-10-17(24)22(31)32/h8-9,15-18H,4-7,10-14,24H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/b9-8+

>  <InChiKey>
ACNBDIGRRZMNOB-CMDGGOBGSA-N

>  <SMILES>
CCCCC/C=C/COC(=O)C(C)C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H39N3O8S

>  <Major_Isotope_Mass>
517.245786

>  <ALogP>
-2.5392

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02148

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBGKUFKLQQVVGD-AHPNURPESA-N

>  <Precursor_SMILE>
CCCCC/C=C/COC(=O)/C(/C)=C/C

>  <Precursor_InChI>
InChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h5,9-10H,4,6-8,11H2,1-3H3/b10-9+,12-5+

>  <Precursor_InChIKey>
GBGKUFKLQQVVGD-AHPNURPESA-N

>  <Precursor_Major_Isotope_Mass>
210.1619

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 13.8564 -0.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 O 12.1243 -0.5 0.0 0
M  V30 6 P 11.2583 0.0 0.0 0
M  V30 7 O 11.2583 -1.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 O 11.2583 1.0 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 12.1243 1.5 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 C 12.1243 2.5 0.0 0
M  V30 15 S 7.7942 0.0 0.0 0
M  V30 16 C 12.9903 3.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 12.9903 4.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.0621 1.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 5.1961 1.5 0.0 0
M  V30 24 N 6.9282 1.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 6.9282 2.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 7.7942 3.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\EB@Ln`RFNAFagod\PHbcp\BHhcHddiLeDldmDhildhiYUSUUUUTsUSTp@@ !BbOrH_Xc|bGvH?KQxbGws^Hc|WrfH_Wx@|wbH?E|ibGws^Hc|bGu~@Gx?upJH@m]}bGvH_Wx?bOrH_Wx@bGvH@gx?uwvH_P

>  <Molecule Name>
BTM02149

>  <Molecule Name 2>
BTM02149

>  <InChI>
InChI=1S/C19H34Cl2N3O10PS/c1-13(34-35(31,32-8-2-6-20)33-9-3-7-21)11-36-12-15(18(28)23-10-17(26)27)24-16(25)5-4-14(22)19(29)30/h13-15H,2-12,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
BJSGGOFJSWFXHE-UHFFFAOYSA-N

>  <SMILES>
C(C(OP(OCCCCl)(OCCCCl)=O)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34Cl2N3O10PS

>  <Major_Isotope_Mass>
597.107957

>  <ALogP>
-1.7933

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02149

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LURCDQJWIBOOGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(OP(OCCCCl)(OCCCCl)=O)C

>  <Precursor_InChI>
InChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
LURCDQJWIBOOGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.0008

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -3.5 0.0 0
M  V30 2 C 11.2583 -3.0 0.0 0
M  V30 3 C 11.2583 -2.0 0.0 0
M  V30 4 O 12.1243 -1.5 0.0 0
M  V30 5 C 10.3923 -1.5 0.0 0
M  V30 6 P 12.1243 -0.5 0.0 0
M  V30 7 O 12.9903 -1.0 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 O 11.2583 0.0 0.0 0
M  V30 10 C 13.8564 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 15.5884 -0.5 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 Cl 16.4544 0.0 0.0 0
M  V30 17 S 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.0621 1.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 5.1961 1.5 0.0 0
M  V30 24 N 6.9282 1.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 6.9282 2.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 7.7942 3.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\EB@Ln`\FNAFagod\PHbcp|b@`cHeEiLdddleDhildhiYUSUUUUTsUSTp@@ !BeR~t^yToPAZt^{Qxu{vHo]\Bb@KWoXb}u?rH?M^}bKvH@hb}bOq~Oxb}bKwWoWx?b@KW?Hb}u{vH@gx?upI~@Hb}_c~H@`

>  <Molecule Name>
BTM02150

>  <Molecule Name 2>
BTM02150

>  <InChI>
InChI=1S/C19H34Cl2N3O10PS/c1-13(10-21)34-35(31,32-7-2-6-20)33-8-3-9-36-12-15(18(28)23-11-17(26)27)24-16(25)5-4-14(22)19(29)30/h13-15H,2-12,22H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
KWUHRZGIYVGAPW-UHFFFAOYSA-N

>  <SMILES>
ClCC(OP(OCCCCl)(OCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34Cl2N3O10PS

>  <Major_Isotope_Mass>
597.107957

>  <ALogP>
-1.7933

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02150

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LURCDQJWIBOOGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(OP(OCCCCl)(OCCCCl)=O)C

>  <Precursor_InChI>
InChI=1S/C9H18Cl3O4P/c1-9(8-12)16-17(13,14-6-2-4-10)15-7-3-5-11/h9H,2-8H2,1H3

>  <Precursor_InChIKey>
LURCDQJWIBOOGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.0008

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -0.7499 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 Cl 10.3923 2.25 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 O 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 O -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.2499 0.0 0
M  V30 17 C -2.598 -0.7499 0.0 0
M  V30 18 O 1.299 -3.0 0.0 0
M  V30 19 C -1.299 -2.9999 0.0 0
M  V30 20 C -3.8971 0.0 0.0 0
M  V30 21 C -2.598 -2.2499 0.0 0
M  V30 22 O -1.299 -4.4999 0.0 0
M  V30 23 O -3.8971 1.5 0.0 0
M  V30 24 O -5.1961 -0.7499 0.0 0
M  V30 25 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 9
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAI@BZLzMV}FBHeDYEEDddYeDhieDpRRpPQSUUUMD@@ !B_hAW?H`Busu~@Gx@U?rH@h`Busu~wu_|usw~ou\Bu{u~`C]}_m}W@m\BbKwWo]^}

>  <Molecule Name>
BTM02151

>  <Molecule Name 2>
BTM02151

>  <InChI>
InChI=1S/C14H14Cl2O9/c15-5-1-2-7(6(16)3-5)23-4-8(17)24-14-11(20)9(18)10(19)12(25-14)13(21)22/h1-3,9-12,14,18-20H,4H2,(H,21,22)

>  <InChiKey>
VWTUPYKAIBDFAG-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)COC2=C(C=C(C=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O9

>  <Major_Isotope_Mass>
396.001487

>  <ALogP>
0.9237

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02151

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)COC1=C(C=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

>  <Precursor_InChIKey>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 Cl 8.6602 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`Q@CDuxHHbTQdTTRRQfRcAPPQSTp@@ !B_c~Ho]]}bOq~Owx?bKwW_]^}b@I~@Hb}b@JHoWx?bOp

>  <Molecule Name>
BTM02152

>  <Molecule Name 2>
BTM02152

>  <InChI>
InChI=1S/C10H9Cl2NO4/c11-6-1-2-8(7(12)3-6)17-5-9(14)13-4-10(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)

>  <InChiKey>
ZSUWKPLZWNKGFI-UHFFFAOYSA-N

>  <SMILES>
C(=O)(COC1=C(C=C(C=C1)Cl)Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9Cl2NO4

>  <Major_Isotope_Mass>
276.990863

>  <ALogP>
1.8893

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02152

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)COC1=C(C=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

>  <Precursor_InChIKey>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM02153

>  <Molecule Name 2>
BTM02153

>  <InChI>
InChI=1S/C16H30O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h9-14,16-19H,4-8H2,1-3H3,(H,20,21)

>  <InChiKey>
JELXOVSYJRBUFN-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCC(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-1.4519

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02153

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCC(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZjjjhz`@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM02154

>  <Molecule Name 2>
BTM02154

>  <InChI>
InChI=1S/C10H22O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h9-10H,4-8H2,1-3H3,(H,11,12,13)

>  <InChiKey>
RTCVAOONMOKKCM-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCC(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
0.144

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02154

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCC(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3

>  <Precursor_InChIKey>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9904 3.75 0.0 0
M  V30 3 O 11.6913 4.5 0.0 0
M  V30 4 C 12.9904 2.25 0.0 0
M  V30 5 O 11.6913 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 12.9904 -0.75 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9904 -2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 9.8432 1.299 0.0 0
M  V30 17 C 8.3432 1.299 0.0 0
M  V30 18 C 6.4952 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 3.8971 1.5 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVk]rJZIQSIZSEJKBTuUUUUUUL@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwpwOP

>  <Molecule Name>
BTM02155

>  <Molecule Name 2>
BTM02155

>  <InChI>
InChI=1S/C16H28O8/c1-9(6-8-17)5-4-7-16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h8-13,15,18-20H,4-7H2,1-3H3,(H,21,22)

>  <InChiKey>
YRAVSTGDMGTZGM-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O)CCC(CC=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.3119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02155

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WPFVBOQKRVRMJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(C)O)CCC(CC=O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

>  <Precursor_InChIKey>
WPFVBOQKRVRMJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkAR[efu{eQJRUjjjjBBH@@ !B_c~Ho]^}u?q~w{^}bKwW_]_|_m}~Owx@uwwW?H`Bu{v~`Gx@u?rH@`

>  <Molecule Name>
BTM02156

>  <Molecule Name 2>
BTM02156

>  <InChI>
InChI=1S/C13H16O8/c1-19-6-4-2-3-5-7(6)20-13-10(16)8(14)9(15)11(21-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

>  <InChiKey>
BVGHUFFNGDIDBF-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(OC)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
-0.1286

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02156

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(OC)=C1O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

>  <Precursor_InChIKey>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.75 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 C 14.2894 0.0 0.0 0
M  V30 4 O 18.1865 -0.75 0.0 0
M  V30 5 C 16.8874 1.4999 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 18.1865 2.2499 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 1.4999 0.0 0
M  V30 13 O 18.1865 3.7499 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 O 20.7846 -2.25 0.0 0
M  V30 16 O 22.0836 0.0 0.0 0
M  V30 17 O 20.7846 2.2499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@r@L\L{pPAFRJIJISIQZiIIBuUUUUMUUU@@@ !Bu{vHoWx?upJH@m]}_`CW_Xb}_c?W@m_|b@JHo]^}u{vHoX`BbKvH@hb}b@JHoXc|

>  <Molecule Name>
BTM02157

>  <Molecule Name 2>
BTM02157

>  <InChI>
InChI=1S/C18H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-25-18-15(21)13(19)14(20)16(24-18)17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)

>  <InChiKey>
OBGNPIZLVYLEDP-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCC)CCCCCSC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O6S

>  <Major_Isotope_Mass>
378.20761

>  <ALogP>
-4.1774

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02157

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCC)CCCCCS

>  <Precursor_InChI>
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1755

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 S 10.3923 -0.5 0.0 0
M  V30 3 C 12.1243 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 12.9903 0.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 N 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 1.0 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 O 12.1243 1.5 0.0 0
M  V30 12 N 13.8564 1.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 14.7224 1.0 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 C 13.8564 2.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 14.7224 3.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 15.5884 2.5 0.0 0
M  V30 23 O 14.7224 4.0 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 N 17.3205 -1.4999 0.0 0
M  V30 26 C 18.1865 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 O 19.0525 -0.5 0.0 0
M  V30 29 O 18.1865 0.9999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\FD@FMAeKJfmc`@b@HrQIJIJISKIIQJGQEJjjiijjfjfj`@@ !BuwvH_]\Bb@KW_Xa}_`CW@h`BbOsW?M]}_`BH_]]}u?rH?M_|uwvH_Wx@uwwW?Gx?bOsW_Wx@bGwW@m]}upKW_P

>  <Molecule Name>
BTM02158

>  <Molecule Name 2>
BTM02158

>  <InChI>
InChI=1S/C22H41N3O6S2/c1-2-3-4-5-6-7-8-9-10-11-14-32-33-16-18(21(29)24-15-20(27)28)25-19(26)13-12-17(23)22(30)31/h17-18H,2-16,23H2,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
COSDEOAQGHCSDO-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCC)CCCCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41N3O6S2

>  <Major_Isotope_Mass>
507.243678

>  <ALogP>
-4.8926

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02158

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCC)CCCCCS

>  <Precursor_InChI>
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

>  <Precursor_InChIKey>
WNAHIZMDSQCWRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1755

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 O 8.6602 4.5 0.0 0
M  V30 15 C 8.1602 1.6339 0.0 0
M  V30 16 C 9.5262 1.9999 0.0 0
M  V30 17 C 9.1602 3.366 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 5.4999 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.9282 5.4999 0.0 0
M  V30 26 C 6.9282 6.4999 0.0 0
M  V30 27 C 5.9282 5.4999 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AH@EL`VKDjgod\P@cIEDhhidiDhgLiLjhiXHYTsURuSSUUSTt@@@ !BupJH@gx@u{vHoX`Bu?sW?Gx?b@I~O}^}u{vHoYToWqZHo]^}bKwW?Gx?b@I~Owx@eR}_Ehb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM02159

>  <Molecule Name 2>
BTM02159

>  <InChI>
InChI=1S/C24H35N3O8S/c1-23(2,3)12-9-15(28)20(18(19(12)32)24(4,5)6)36-11-14(21(33)26-10-17(30)31)27-16(29)8-7-13(25)22(34)35/h9,13-14H,7-8,10-11,25H2,1-6H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)

>  <InChiKey>
NWAXOUGTBUNRGT-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C)C=1C(=O)C(C(C)(C)C)=C(C(C1)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35N3O8S

>  <Major_Isotope_Mass>
525.214486

>  <ALogP>
-0.0904

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02159

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0228

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDQSIADLBQFVMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C)C=1C(=O)C(C(C)(C)C)=CC(C1)=O

>  <Precursor_InChI>
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

>  <Precursor_InChIKey>
RDQSIADLBQFVMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 O 8.6602 4.5 0.0 0
M  V30 15 C 8.1602 1.6339 0.0 0
M  V30 16 C 9.5262 1.9999 0.0 0
M  V30 17 C 9.1602 3.366 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 5.4999 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.9282 5.4999 0.0 0
M  V30 26 C 6.9282 6.4999 0.0 0
M  V30 27 C 5.9282 5.4999 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AH@EL`VKDjgod\P@cIEDhhidiDhgLiLjhiXHYPTEQUSSUUSTp@@@ !BupJH@gx@u{vHoX`Bu?sW?Gx?b@I~O}^}u{vHoYToWqZHo]^}bKwW?Gx?b@I~Owx@eR}_Ehb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM02160

>  <Molecule Name 2>
BTM02160

>  <InChI>
InChI=1S/C24H37N3O8S/c1-23(2,3)12-9-15(28)20(18(19(12)32)24(4,5)6)36-11-14(21(33)26-10-17(30)31)27-16(29)8-7-13(25)22(34)35/h9,13-14,28,32H,7-8,10-11,25H2,1-6H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)

>  <InChiKey>
INPTVSVDUNASSW-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C)C=1C(O)=C(C(C)(C)C)C(=C(C1)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O8S

>  <Major_Isotope_Mass>
527.230136

>  <ALogP>
1.4062

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02160

>  <Aromatic OH-glucuronidation>
GSH-conjugation of quinone

>  <Reaction>
BTMR0232

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDQSIADLBQFVMY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C)C=1C(=O)C(C(C)(C)C)=CC(C1)=O

>  <Precursor_InChI>
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

>  <Precursor_InChIKey>
RDQSIADLBQFVMY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C 0.866 -3.0 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 1.732 -3.5 0.0 0
M  V30 14 C 0.0 -3.5 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O 1.732 -4.5 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 O -1.732 -0.5 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -1.732 -4.4999 0.0 0
M  V30 22 C -2.598 -2.9999 0.0 0
M  V30 23 O -3.4641 -1.4999 0.0 0
M  V30 24 O -0.866 -4.9999 0.0 0
M  V30 25 O -2.598 -4.9999 0.0 0
M  V30 26 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 13
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HxxJV}GOHheMEDhXliieEHvZmPPTUUUSQ@@@ !B_c~H_]^}bOsW?Gx?_`CWo]^}bGwW?Gx?u?rw_Wz@u{wW?Hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM02161

>  <Molecule Name 2>
BTM02161

>  <InChI>
InChI=1S/C16H20O10/c1-5-4-7(17)6(2)12(8(5)15(23)24-3)25-16-11(20)9(18)10(19)13(26-16)14(21)22/h4,9-11,13,16-20H,1-3H3,(H,21,22)

>  <InChiKey>
KRIAVQXSBQZOOP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=C(C=C1C)O)C)OC2OC(C(O)C(O)C2O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
0.3301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02161

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=C(C=C1C)O)C)O)OC

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

>  <Precursor_InChIKey>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -2.25 0.0 0
M  V30 9 C 1.299 -4.5 0.0 0
M  V30 10 C 3.8971 -4.4999 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 C 2.598 -5.2499 0.0 0
M  V30 13 C 0.0 -5.25 0.0 0
M  V30 14 O 2.598 -6.75 0.0 0
M  V30 15 C 3.8971 -7.5 0.0 0
M  V30 16 O 3.8971 -9.0 0.0 0
M  V30 17 C 5.1961 -6.75 0.0 0
M  V30 18 C 5.1961 -9.75 0.0 0
M  V30 19 O 5.1961 -5.25 0.0 0
M  V30 20 C 6.4951 -7.5 0.0 0
M  V30 21 C 5.1961 -11.25 0.0 0
M  V30 22 C 6.4951 -9.0 0.0 0
M  V30 23 O 7.7942 -6.75 0.0 0
M  V30 24 O 3.8971 -12.0 0.0 0
M  V30 25 O 6.4951 -12.0 0.0 0
M  V30 26 O 7.7942 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@Hy[rV}GOHheMEMCeDhieEKVZmPPQUUUSQ@@@ !B_e}WO\b}epI~wt`BUswHo\b}_dAH@gy_rKuH@kx@rCuH@gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM02162

>  <Molecule Name 2>
BTM02162

>  <InChI>
InChI=1S/C16H20O10/c1-5-4-7(6(2)9(17)8(5)15(23)24-3)25-16-12(20)10(18)11(19)13(26-16)14(21)22/h4,10-13,16-20H,1-3H3,(H,21,22)

>  <InChiKey>
CDBNQBDXHPMUJF-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=C(C=C1C)OC2OC(C(O)C(O)C2O)C(O)=O)C)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
0.3301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02162

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=C(C=C1C)O)C)O)OC

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

>  <Precursor_InChIKey>
UUQHKWMIDYRWHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -2.1855 -0.1021 0.0 0
M  V30 19 C -0.7653 0.8956 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 21 C -2.5851 -0.2282 0.0 0
M  V30 22 C -2.6896 -1.2228 0.0 0
M  V30 23 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=3
M  V30 19 1 20 16 CFG=1
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 17 20
M  V30 25 1 20 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}tlbTGNVmUUUUUUUVCQtr`@ !BjsHkc_yXEMHkLgzXJxw~fNSRJsJkLnPM?e`TtgyGpd_dcWyXEHt@J@@W_d\

>  <Molecule Name>
BTM02163

>  <Molecule Name 2>
BTM02163

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9?,10?,11?,12?,14?,16+/m1/s1

>  <InChiKey>
NTOYHCBJHFKMNC-MLHWTGBHSA-N

>  <SMILES>
C1C[C@H]2C([C@@]1([C@@H](C2)OC3OC(C(O)=O)C(C(C3O)O)O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.7015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02163

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

>  <Precursor_SMILE>
C1C[C@H]2C([C@@]1([C@@H](C2)O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -2.1855 -0.1021 0.0 0
M  V30 11 C -0.7653 0.8956 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -2.5851 -0.2282 0.0 0
M  V30 14 C -2.6896 -1.2228 0.0 0
M  V30 15 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 12 8 CFG=1
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 9 12
M  V30 16 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTbTPmZ\mUUUUXiFSR@@ !Bxgtm_VpjXrilEVpj_dnrRvpU_eQlEP@h@A]~Rp

>  <Molecule Name>
BTM02164

>  <Molecule Name 2>
BTM02164

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(9,3)8(6-7)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)/t7-,8-,10+/m1/s1

>  <InChiKey>
RKXQQUHNCREIFU-MRTMQBJTSA-N

>  <SMILES>
C1C[C@H]2C([C@@]1([C@@H](C2)OS(O)(=O)=O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.8944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02164

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

>  <Precursor_SMILE>
C1C[C@H]2C([C@@]1([C@@H](C2)O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwIr@B\MOFgMz^x@cIEEeDeDieddheCiSUUMMUTuTp@@ !Bb@KW@gx@bGwW_X`BupI~Oxa}uwvH_]]}b@I~O}\B_c~H_]]}uwvH@m\BupI~Oxa}_`CW_X`B_c?W@`

>  <Molecule Name>
BTM02165

>  <Molecule Name 2>
BTM02165

>  <InChI>
InChI=1S/C18H32N4O7S/c1-2-3-4-5-6-9-20-18(29)30-11-13(16(26)21-10-15(24)25)22-14(23)8-7-12(19)17(27)28/h12-13H,2-11,19H2,1H3,(H,20,29)(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
WVROGQKYCXRQEH-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32N4O7S

>  <Major_Isotope_Mass>
448.19917

>  <ALogP>
-4.1596

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02165

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFXBSYPBSRSQDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NCCCCCCC

>  <Precursor_InChI>
InChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

>  <Precursor_InChIKey>
RFXBSYPBSRSQDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
141.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 1.4999 0.0 0
M  V30 18 C 5.1961 1.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkYEMDhidmMDTdaJZjjjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpH@m]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM02166

>  <Molecule Name 2>
BTM02166

>  <InChI>
InChI=1S/C17H32O7/c1-4-5-6-7-8-9-11(10(2)3)23-17-14(20)12(18)13(19)15(24-17)16(21)22/h10-15,17-20H,4-9H2,1-3H3,(H,21,22)

>  <InChiKey>
LHORBDWIVNFWLG-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O7

>  <Major_Isotope_Mass>
348.214803

>  <ALogP>
-3.2592

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02166

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XVLRKTPBYFWJAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-4-5-6-7-8-9-11(12)10(2)3/h10-12H,4-9H2,1-3H3

>  <Precursor_InChIKey>
XVLRKTPBYFWJAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -1.4999 0.0 0
M  V30 2 O 7.9282 -1.5 0.0 0
M  V30 3 O 5.9282 -1.4999 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 6.9282 -2.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0 CFG=2
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddatTQRRVjjjjaR`@ !BWrfUDH`B_c}~@M\Bb@KW_Wx@bGvH@ha}bOrH_X`B

>  <Molecule Name>
BTM02167

>  <Molecule Name 2>
BTM02167

>  <InChI>
InChI=1S/C11H24O4S/c1-4-5-6-7-8-9-11(10(2)3)15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)

>  <InChiKey>
OPOXJYFMMSIQDS-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OS(O)(=O)=O)CCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O4S

>  <Major_Isotope_Mass>
252.13953

>  <ALogP>
-1.6633

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02167

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XVLRKTPBYFWJAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-4-5-6-7-8-9-11(12)10(2)3/h10-12H,4-9H2,1-3H3

>  <Precursor_InChIKey>
XVLRKTPBYFWJAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 7.7942 -0.75 0.0 0
M  V30 4 C 9.0932 1.5 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 6.4951 1.4999 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 6.4951 -1.5 0.0 0
M  V30 11 N 11.6913 1.4999 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 C 7.7942 3.75 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 12.9903 2.2499 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 12.9903 3.7499 0.0 0
M  V30 20 C 14.2894 1.4999 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 14.2894 4.4999 0.0 0
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 C 1.299 1.4999 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 C 14.2894 5.9999 0.0 0
M  V30 28 C 15.5884 3.7499 0.0 0
M  V30 29 O 16.8874 1.4999 0.0 0
M  V30 30 O 12.9903 6.7499 0.0 0
M  V30 31 O 15.5884 6.7499 0.0 0
M  V30 32 O 16.8874 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 13 17
M  V30 33 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XXA@@E@DDfckgolbbTTbbRrJfRbbfLQ`WVsTETCQTuUTtP@@ !B?c?WoTa}U?qH`oy_mGcWoWNx_`@HO\a}E^AW?Hc|`S?WoXa}_`AW?Hc|u?rH@m^}o`BH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM02168

>  <Molecule Name 2>
BTM02168

>  <InChI>
InChI=1S/C23H31NO8/c1-5-23(4,12-8-9-13(2)3)32-22(30)14-10-6-7-11-15(14)24-20-18(27)16(25)17(26)19(31-20)21(28)29/h5-7,9-11,16-20,24-27H,1,8,12H2,2-4H3,(H,28,29)

>  <InChiKey>
JUJKGQSMXBBWPJ-UHFFFAOYSA-N

>  <SMILES>
C(C)(C=C)(CCC=C(C)C)OC(=O)C1=CC=CC=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H31NO8

>  <Major_Isotope_Mass>
449.204967

>  <ALogP>
2.2774

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02168

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHIJSULEEDNKPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C=C)(CCC=C(C)C)OC(=O)C1=CC=CC=C1N

>  <Precursor_InChI>
InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3

>  <Precursor_InChIKey>
WHIJSULEEDNKPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.1728

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 O 6.0621 1.0 0.0 0
M  V30 6 C 5.1961 2.4999 0.0 0
M  V30 7 C 6.9282 1.5 0.0 0
M  V30 8 O 4.3301 3.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 7.7942 1.0 0.0 0
M  V30 11 C 6.9282 2.5 0.0 0
M  V30 12 O 6.0621 4.0 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 7.7942 3.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 6.9282 -1.4999 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 6.0621 -2.0 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 6.0621 -3.0 0.0 0
M  V30 22 C 10.3923 1.4999 0.0 0
M  V30 23 C 5.1961 -3.5 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 C 5.1961 -4.5 0.0 0
M  V30 26 C 11.2583 2.9999 0.0 0
M  V30 27 C 4.3301 -5.0 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 4.3301 -6.0 0.0 0
M  V30 30 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoAp@@HIrVkIMrsZ}jjjjxeMUUUUUUUUU@@@ !B?c?WoXa}bOs~wpa}MsvH_X`B?m?~Owx@RGwW?Hc|_`BH_]_|b@I~@Ha}u?rH@gx@bGwW?H`B_`CW?@

>  <Molecule Name>
BTM02169

>  <Molecule Name 2>
BTM02169

>  <InChI>
InChI=1S/C23H44O7/c1-3-5-7-9-10-12-14-16-17(15-13-11-8-6-4-2)29-23-20(26)18(24)19(25)21(30-23)22(27)28/h17-21,23-26H,3-16H2,1-2H3,(H,27,28)

>  <InChiKey>
URGNBNHSWQFEJY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O7

>  <Major_Isotope_Mass>
432.308704

>  <ALogP>
-6.0848

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02169

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KAYMRANHJDGOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H36O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h17-18H,3-16H2,1-2H3

>  <Precursor_InChIKey>
KAYMRANHJDGOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2766

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 2.25 0.0 0
M  V30 2 O 13.7403 0.9509 0.0 0
M  V30 3 O 12.2403 3.549 0.0 0
M  V30 4 O 11.6913 1.5 0.0 0
M  V30 5 O 14.2894 3.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0 CFG=2
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 C 12.9903 -0.75 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 C 12.9903 -2.25 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 14.2894 -2.9999 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 C 14.2894 -4.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 15.5884 -5.25 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 15.5884 -6.7499 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 16.8874 -7.4999 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffu@R@HHpP@QddatRRRRRRVVjjjjjjaR`@ !BeR}_Eha}_`A~Oxa}uwvH?M_|bGwW_Xc|u?rH_]]}b@KW@ha}uwvH@ha}

>  <Molecule Name>
BTM02170

>  <Molecule Name 2>
BTM02170

>  <InChI>
InChI=1S/C17H36O4S/c1-3-5-7-9-10-12-14-16-17(21-22(18,19)20)15-13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H,18,19,20)

>  <InChiKey>
FLGNXNMWOQWVOL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCC(OS(O)(=O)=O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O4S

>  <Major_Isotope_Mass>
336.233431

>  <ALogP>
-4.4889

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02170

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KAYMRANHJDGOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCC(O)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H36O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h17-18H,3-16H2,1-2H3

>  <Precursor_InChIKey>
KAYMRANHJDGOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.2766

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.75 0.0 0
M  V30 4 C 10.3923 -6.75 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.5 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.75 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.5 0.0 0
M  V30 13 C 10.3923 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 15.5884 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 16.8874 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 18.1865 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAp@@HIrVkIMrsZJjjkbTuUUUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwq~Os\}MswW_Gx?MstwO]]|Mst

>  <Molecule Name>
BTM02171

>  <Molecule Name 2>
BTM02171

>  <InChI>
InChI=1S/C22H42O7/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-28-22-19(25)17(23)18(24)20(29-22)21(26)27/h16-20,22-25H,3-15H2,1-2H3,(H,26,27)

>  <InChiKey>
JSTYPHVXMGEOJH-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCC)CCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O7

>  <Major_Isotope_Mass>
418.293054

>  <ALogP>
-4.6657

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02171

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XULHFMYCBKQGEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCC)CCCCCC)O

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3

>  <Precursor_InChIKey>
XULHFMYCBKQGEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@R@HHpP@QddarbRRRRRruUUUUUPYP@ !Brf@@JWy?mwsp_Wy?|Ovw?_A|mwsp?[_}|Grw_OC}m?wp_K]||Owp_@

>  <Molecule Name>
BTM02172

>  <Molecule Name 2>
BTM02172

>  <InChI>
InChI=1S/C16H34O4S/c1-3-5-7-9-10-12-14-16(13-11-8-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)

>  <InChiKey>
HHZJDUIWODCURL-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCC)CCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O4S

>  <Major_Isotope_Mass>
322.217781

>  <ALogP>
-3.0698

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02172

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XULHFMYCBKQGEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCC)CCCCCC)O

>  <Precursor_InChI>
InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3

>  <Precursor_InChIKey>
XULHFMYCBKQGEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.2609

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 O 14.2894 1.5 0.0 0
M  V30 7 O 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O 7.7942 2.25 0.0 0
M  V30 13 N 10.3923 2.25 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 1.4999 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 2.2499 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 11.6913 4.5 0.0 0
M  V30 23 C 19.4855 1.4999 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 12.9903 3.75 0.0 0
M  V30 26 O 11.6913 6.0 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopJ@NFWQfoCf^x@cIDeELeEELedliiYemTuTuMUUMSP@@ !BbOsW?Ha}u{u~Oxc|u?q~Oxa}u{vH_]^}bOq~Owx?uwq~Oxb}bGwWo]^}_c?W?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM02173

>  <Molecule Name 2>
BTM02173

>  <InChI>
InChI=1S/C18H29N3O8S/c19-12(18(27)28)6-7-14(22)21-13(17(26)20-8-15(23)24)9-30-10-16(25)29-11-4-2-1-3-5-11/h11-13H,1-10,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
NKFBKQOHVPYAGC-UHFFFAOYSA-N

>  <SMILES>
C(C(OC1CCCCC1)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O8S

>  <Major_Isotope_Mass>
447.167536

>  <ALogP>
-4.4494

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02173

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBFHBLOKQVCABG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(OC1CCCCC1)=O

>  <Precursor_InChI>
InChI=1S/C8H13ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h7H,1-6H2

>  <Precursor_InChIKey>
IBFHBLOKQVCABG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.0604

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 1.299 -3.0 0.0 0
M  V30 8 O 0.0 -2.25 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 1.299 -4.5 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 O -1.299 1.4999 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 O 5.1961 -5.2499 0.0 0
M  V30 16 C 2.598 -5.25 0.0 0
M  V30 17 C -1.299 -4.5 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 C 5.1961 -6.75 0.0 0
M  V30 21 O 0.0 -5.25 0.0 0
M  V30 22 O -2.598 -5.25 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 24 C 6.4951 -7.4999 0.0 0
M  V30 25 C 3.8971 -7.5 0.0 0
M  V30 26 C 6.4951 -8.9999 0.0 0
M  V30 27 C 3.8971 -9.0 0.0 0
M  V30 28 C 5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 11 16
M  V30 29 1 14 18
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@HxYrRu[dTRbbRTTtrtVeRUztU{Z`hJhjf`@H@@ !Bb@I~@Ha}u?rH@gx?m{u~`Ha}RKwW@hc|m?rH@o{_u{u~`Gx@bGu~O}\BupJH@ox?bGvH__x?

>  <Molecule Name>
BTM02174

>  <Molecule Name 2>
BTM02174

>  <InChI>
InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)27-19(15(13)22)28-18(25)10-5-4-8-12(9-10)26-11-6-2-1-3-7-11/h1-9,13-16,19-22H,(H,23,24)

>  <InChiKey>
AREJRLCRWVGGGN-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC(OC2=CC=CC=C2)=CC=C1)(=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
1.4565

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02174

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC(OC2=CC=CC=C2)=CC=C1)(=O)O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

>  <Precursor_InChIKey>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 C 2.598 -6.7499 0.0 0
M  V30 16 C 1.299 -7.4999 0.0 0
M  V30 17 C 3.8971 -7.5 0.0 0
M  V30 18 C 1.299 -9.0 0.0 0
M  V30 19 C 3.8971 -9.0 0.0 0
M  V30 20 C 2.598 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 10 14
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`P@D@UhvQQJIIQRzIJUdyZ``ZH@@@@ !B_g~w__B}mwspoGy?m?wpo_B}_g~w_OA|_k?po_C|_g?po_B}_g|

>  <Molecule Name>
BTM02175

>  <Molecule Name 2>
BTM02175

>  <InChI>
InChI=1S/C15H13NO4/c17-14(18)10-16-15(19)11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,16,19)(H,17,18)

>  <InChiKey>
IHTUCGBIFBJPEK-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC(OC2=CC=CC=C2)=CC=C1)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13NO4

>  <Major_Isotope_Mass>
271.084458

>  <ALogP>
2.4221

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02175

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=CC(OC2=CC=CC=C2)=CC=C1)(=O)O

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)

>  <Precursor_InChIKey>
NXTDJHZGHOFSQG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooqr@ANvjpQsn|@QdbbRTRRfTrrRTRceUUSSSUUMTp@@ !BupJH@gx@uwvH_]_|upJH@gx?_`CW_Xa}uwvH_]\B_c~H@gx?uwvH_Xa}upJH@hc|_c?W_Wx@bGu~Ox`B

>  <Molecule Name>
BTM02176

>  <Molecule Name 2>
BTM02176

>  <InChI>
InChI=1S/C20H35N3O7S/c1-2-3-4-5-6-7-14(10-11-24)31-13-16(19(28)22-12-18(26)27)23-17(25)9-8-15(21)20(29)30/h11,14-16H,2-10,12-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
SKTVAJLFOLTLCX-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O7S

>  <Major_Isotope_Mass>
461.219571

>  <ALogP>
-4.5508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02176

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MMFCJPPRCYDLLZ-CMDGGOBGSA-N

>  <Precursor_SMILE>
C(/C=C/CCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+

>  <Precursor_InChIKey>
MMFCJPPRCYDLLZ-CMDGGOBGSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0 CFG=1
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 O -1.3703 -0.1398 0.0 0
M  V30 19 C -0.1567 -2.2417 0.0 0
M  V30 20 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 21 C -1.624 -2.5536 0.0 0
M  V30 22 C -3.8658 -1.0978 0.0 0
M  V30 23 C -2.9115 0.1457 0.0 0
M  V30 24 C -4.4759 0.2724 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 20 18
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23 CFG=1
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkQrJZIQSIZSPiSBUdkUUUUUUTtatr`@ !BeCm@qjWoWyfTvvT_PLXeGu~YeMlTNzWoi^}_fP@Igk}MS{mTOxxw_Wz?O}DwoP

>  <Molecule Name>
BTM02177

>  <Molecule Name 2>
BTM02177

>  <InChI>
InChI=1S/C16H26O8/c1-5-16(4)7-6-8(23-16)15(2,3)24-14-11(19)9(17)10(18)12(22-14)13(20)21/h5,8-12,14,17-19H,1,6-7H2,2-4H3,(H,20,21)/t8-,9?,10?,11?,12?,14?,16-/m0/s1

>  <InChiKey>
SWBSGWRIZWBYOK-CDPMGFEQSA-N

>  <SMILES>
C=C[C@@]1(C)CC[C@H](O1)C(OC2OC(C(O)=O)C(C(C2O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O8

>  <Major_Isotope_Mass>
346.162768

>  <ALogP>
-0.8857

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02177

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRHDDEIRQPDPMG-WPRPVWTQSA-N

>  <Precursor_SMILE>
C=C[C@@]1(C)CC[C@H](O1)C(O)(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1

>  <Precursor_InChIKey>
BRHDDEIRQPDPMG-WPRPVWTQSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.6401 0.2697 0.0 0
M  V30 2 C 4.5549 -0.5283 0.0 0 CFG=2
M  V30 3 C 5.5208 -0.2695 0.0 0 CFG=2
M  V30 4 C 3.8478 0.1787 0.0 0 CFG=1
M  V30 5 C 4.296 -1.4942 0.0 0 CFG=2
M  V30 6 C 6.2279 -0.9766 0.0 0
M  V30 7 C 5.7796 0.6963 0.0 0
M  V30 8 C 4.6526 0.6287 0.0 0
M  V30 9 O 4.1066 1.1446 0.0 0
M  V30 10 C 2.9312 -0.094 0.0 0
M  V30 11 C 3.3301 -1.7531 0.0 0 CFG=1
M  V30 12 C 5.0031 -2.2014 0.0 0
M  V30 13 C 7.1938 -0.7178 0.0 0
M  V30 14 C 5.9691 -1.9425 0.0 0
M  V30 15 C 6.7455 0.9551 0.0 0
M  V30 16 C 2.623 -1.046 0.0 0 CFG=1
M  V30 17 C 2.8761 -2.6441 0.0 0
M  V30 18 C 7.4526 0.248 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0 CFG=1
M  V30 20 C 1.8956 -0.2779 0.0 0
M  V30 21 C 1.8884 -2.4876 0.0 0 CFG=2
M  V30 22 O 8.4186 0.5069 0.0 0
M  V30 23 O 0.841 -1.046 0.0 0
M  V30 24 C 1.649 -0.5785 0.0 0
M  V30 25 O 1.1813 -3.1947 0.0 0
M  V30 26 C 0.0023 -1.5906 0.0 0
M  V30 27 O 2.4993 0.0278 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.0547 -2.5892 0.0 0
M  V30 30 C -0.8886 -1.1366 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 C -0.7839 -3.1339 0.0 0
M  V30 33 O -0.9409 -0.138 0.0 0
M  V30 34 C -1.7273 -1.6812 0.0 0
M  V30 35 C -0.7316 -4.1325 0.0 0
M  V30 36 C -1.6749 -2.6799 0.0 0
M  V30 37 O -2.6183 -1.2273 0.0 0
M  V30 38 O 0.1593 -4.5865 0.0 0
M  V30 39 O -1.5702 -4.6771 0.0 0
M  V30 40 O -2.5136 -3.2245 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8 CFG=3
M  V30 8 1 4 9 CFG=3
M  V30 9 1 4 10
M  V30 10 1 11 5
M  V30 11 1 5 12 CFG=1
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 16 10
M  V30 16 1 11 17 CFG=3
M  V30 17 1 13 18
M  V30 18 1 19 16
M  V30 19 1 16 20 CFG=3
M  V30 20 1 21 17
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 21 25 CFG=1
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 11 16
M  V30 41 1 12 14
M  V30 42 1 15 18
M  V30 43 1 19 21
M  V30 44 1 34 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPCH@AJfaecg`RZV^PICHiEHhhhblXdiliidiieDiyiXyDdUCcUUUSMUSUMUUTuUPdBPVDHRd|bTJP@ !B_f`dsWyhF|u~YrRR_f`ddanRFyI~YrSMF|tdsQoMawdddh]zdV`}UBSMX`@[df]~|?A~ZAoMyyDj~AnROUQhSkvTYuDj~BkxE[l}UKuT

>  <Molecule Name>
BTM02178

>  <Molecule Name 2>
BTM02178

>  <InChI>
InChI=1S/C27H35FO12/c1-24-6-5-12(30)7-11(24)3-4-13-14-8-15(31)27(17(33)10-29,25(14,2)9-16(32)26(13,24)28)40-23-20(36)18(34)19(35)21(39-23)22(37)38/h5-7,13-16,18-21,23,29,31-32,34-36H,3-4,8-10H2,1-2H3,(H,37,38)/t13-,14-,15+,16-,18?,19?,20?,21?,23?,24-,25-,26-,27-/m0/s1

>  <InChiKey>
LOTQJLGLLGVLAW-DWFFEKRVSA-N

>  <SMILES>
[C@]12([C@]([C@H](O)C[C@H]1[C@H]3[C@]([C@H](C2)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)(C(=O)CO)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H35FO12

>  <Major_Isotope_Mass>
570.211255

>  <ALogP>
-3.0396

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02178

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GFNANZIMVAIWHM-OBYCQNJPSA-N

>  <Precursor_SMILE>
[C@]12([C@]([C@H](O)C[C@H]1[C@H]3[C@]([C@H](C2)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)(C(=O)CO)O)C

>  <Precursor_InChI>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
GFNANZIMVAIWHM-OBYCQNJPSA-N

>  <Precursor_Major_Isotope_Mass>
394.1791

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 6.0 0.0 0
M  V30 2 C 6.4951 4.5 0.0 0
M  V30 3 O 5.1961 3.75 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0
M  V30 5 O 7.7942 2.25 0.0 0
M  V30 6 C 9.0932 4.4999 0.0 0
M  V30 7 C 9.0932 1.4999 0.0 0
M  V30 8 O 9.0932 5.9999 0.0 0
M  V30 9 C 10.3923 3.7499 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 2.2499 0.0 0
M  V30 12 O 11.6913 4.4999 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 11.6913 1.4999 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 9.2942 -2.25 0.0 0
M  V30 18 C 7.7942 -3.75 0.0 0
M  V30 19 C 6.2942 -2.2499 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 O 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 2.598 -2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVkU{dTtRbfRttberf`eMUUUUUUSU@@@ !B_`CW@hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOsWoXa}_c}_JYTP_c~H@ha}_c?WoXa}_c~H@`

>  <Molecule Name>
BTM02179

>  <Molecule Name 2>
BTM02179

>  <InChI>
InChI=1S/C18H32O9/c1-8(2)16(24)25-7-9(3)14(18(4,5)6)27-17-12(21)10(19)11(20)13(26-17)15(22)23/h8-14,17,19-21H,7H2,1-6H3,(H,22,23)

>  <InChiKey>
RILANNNKRNXYLV-UHFFFAOYSA-N

>  <SMILES>
CC(COC(=O)C(C)C)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O9

>  <Major_Isotope_Mass>
392.204633

>  <ALogP>
0.189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02179

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXFRFCWHHBELIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(COC(=O)C(C)C)C(O)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
WXFRFCWHHBELIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.9999 0.0 0
M  V30 2 O 5.0621 1.0 0.0 0
M  V30 3 O 7.0621 0.9999 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 6.0621 1.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 5.1961 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.1961 -1.5 0.0 0
M  V30 10 C 5.1961 -2.5 0.0 0
M  V30 11 C 4.1961 -1.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@r@HHpRw`AFRRGQRJWJZKUUUTu@@@ !BraA@J]\B_c}~@Hc|u?rH__MxmGcW_Wx@u?sW_Wx?u?sW_Wx@

>  <Molecule Name>
BTM02180

>  <Molecule Name 2>
BTM02180

>  <InChI>
InChI=1S/C12H24O6S/c1-8(2)11(13)17-7-9(3)10(12(4,5)6)18-19(14,15)16/h8-10H,7H2,1-6H3,(H,14,15,16)

>  <InChiKey>
VTHJCGOTFNDGBM-UHFFFAOYSA-N

>  <SMILES>
CC(COC(=O)C(C)C)C(OS(O)(=O)=O)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O6S

>  <Major_Isotope_Mass>
296.129359

>  <ALogP>
1.7849

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02180

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXFRFCWHHBELIH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(COC(=O)C(C)C)C(O)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3

>  <Precursor_InChIKey>
WXFRFCWHHBELIH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.1725

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 2.598 0.0 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AH@@HIrVkAjdwKMkw_LISUUUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@ha}_c~H@m^}bGt

>  <Molecule Name>
BTM02181

>  <Molecule Name 2>
BTM02181

>  <InChI>
InChI=1S/C14H26O9/c1-5(15)6(2)21-7(3)8(4)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h5-12,14-18H,1-4H3,(H,19,20)

>  <InChiKey>
ZPRUNYDDAMHJJY-UHFFFAOYSA-N

>  <SMILES>
O(C(C(OC(C(O)C)C)C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O9

>  <Major_Isotope_Mass>
338.157682

>  <ALogP>
-2.7158

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02181

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GWHZXOQHXAXFQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(OC(C(O)C)C)C)C

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

>  <Precursor_InChIKey>
GWHZXOQHXAXFQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\F`HSBFpBLddNbftTVjjjh@@ !BmGos^xc|u?rH_X`B_c~HoWx@b@JH_Wx@b@I~Op

>  <Molecule Name>
BTM02182

>  <Molecule Name 2>
BTM02182

>  <InChI>
InChI=1S/C8H18O6S/c1-5(9)6(2)13-7(3)8(4)14-15(10,11)12/h5-9H,1-4H3,(H,10,11,12)

>  <InChiKey>
VNWBEDZMANDHKR-UHFFFAOYSA-N

>  <SMILES>
O(C(C(OC(C(O)C)C)C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O6S

>  <Major_Isotope_Mass>
242.082409

>  <ALogP>
-1.1199

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02182

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GWHZXOQHXAXFQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(OC(C(O)C)C)C)C

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

>  <Precursor_InChIKey>
GWHZXOQHXAXFQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pr@NFGis^kv@HrQQKQIQJYYIJZVUUUSSUUMS@@@ !BbOsW?Ha}_`CW_Xc|u?q~Oxa}uwvH_]]}b@I~O}\B_c~H_]]}uwvH?M_|u?q~Owx@uwu~O}_|

>  <Molecule Name>
BTM02183

>  <Molecule Name 2>
BTM02183

>  <InChI>
InChI=1S/C18H33N3O6S/c1-3-4-5-6-7-12(2)28-11-14(17(25)20-10-16(23)24)21-15(22)9-8-13(19)18(26)27/h12-14H,3-11,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
DYHCSAPUASGFME-UHFFFAOYSA-N

>  <SMILES>
C(C)(CCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33N3O6S

>  <Major_Isotope_Mass>
419.209007

>  <ALogP>
-4.0539

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02183

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTJHYGJLHCGQHQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC(C)CCCCCC

>  <Precursor_InChI>
InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3

>  <Precursor_InChIKey>
FTJHYGJLHCGQHQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0513

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 1.732 1.5 0.0 0
M  V30 21 C 0.866 1.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkAR[efu{fxRfjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@_c?W_M]|BOpwOWx@

>  <Molecule Name>
BTM02184

>  <Molecule Name 2>
BTM02184

>  <InChI>
InChI=1S/C14H26O8/c1-5(2)7(15)11(6(3)4)21-14-10(18)8(16)9(17)12(22-14)13(19)20/h5-12,14-18H,1-4H3,(H,19,20)

>  <InChiKey>
ZHZXKWWUKPLXOI-UHFFFAOYSA-N

>  <SMILES>
O(C(C(O)C(C)C)C(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O8

>  <Major_Isotope_Mass>
322.162768

>  <ALogP>
-1.5203

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02184

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEGKGPFVYRPVCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(O)C(C)C)C(C)C

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3

>  <Precursor_InChIKey>
UEGKGPFVYRPVCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglJ`HSBD@cIIChhihmUUU@@ !BmGos^}_|bOsW_]_|_c?W_Wx@bGwW_]_|bOp

>  <Molecule Name>
BTM02185

>  <Molecule Name 2>
BTM02185

>  <InChI>
InChI=1S/C8H18O5S/c1-5(2)7(9)8(6(3)4)13-14(10,11)12/h5-9H,1-4H3,(H,10,11,12)

>  <InChiKey>
VEZYJWNONZVGEQ-UHFFFAOYSA-N

>  <SMILES>
O(C(C(O)C(C)C)C(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O5S

>  <Major_Isotope_Mass>
226.087495

>  <ALogP>
0.0756

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02185

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEGKGPFVYRPVCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(O)C(C)C)C(C)C

>  <Precursor_InChI>
InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3

>  <Precursor_InChIKey>
UEGKGPFVYRPVCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1306

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C 0.112 -2.2458 0.0 0
M  V30 19 C -1.2393 0.0949 0.0 0
M  V30 20 C -0.9874 -3.266 0.0 0
M  V30 21 C -2.6727 -0.3471 0.0 0
M  V30 22 C -2.4707 -3.0425 0.0 0
M  V30 23 C -0.7417 -4.7458 0.0 0
M  V30 24 C -3.2207 -1.7434 0.0 0
M  V30 25 C -3.1417 -4.384 0.0 0
M  V30 26 C -2.0731 -5.4367 0.0 0
M  V30 27 C 0.5998 -5.4167 0.0 0
M  V30 28 C -4.7165 -1.8555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 1 22 24
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAp@@HIrVkYEMDhidmIhThdhaJkt\vjjjjjjZjj`@@ !BwsXsa{VPCMa_MkW`tx]ud@pxWs[_MhBImY@LNOC]YZ?@VZvpvOSbLGx@xFW@QnCjKIcj[t[@

>  <Molecule Name>
BTM02186

>  <Molecule Name 2>
BTM02186

>  <InChI>
InChI=1S/C21H34O7/c1-10-5-7-12(9-14-11(2)6-8-13(10)14)21(3,4)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h10-12,15-18,20,22-24H,5-9H2,1-4H3,(H,25,26)

>  <InChiKey>
BYCSMJTVROVPCX-UHFFFAOYSA-N

>  <SMILES>
CC1CCC=2C(C)CCC(CC21)C(C)(C)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.3232

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02186

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWVJWDMOZJXUID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC=2C(C)CCC(CC21)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3

>  <Precursor_InChIKey>
TWVJWDMOZJXUID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 1.732 1.4999 0.0 0
M  V30 19 C 0.0 1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZMjIQZmUUUUP@P@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?M^}_`CW?Gx?u{wWoWx?

>  <Molecule Name>
BTM02187

>  <Molecule Name 2>
BTM02187

>  <InChI>
InChI=1S/C15H20O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)

>  <InChiKey>
AXRXFIIKFZZHGS-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=CC=C1)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
-0.2858

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02187

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNDNSYIPLPAXAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

>  <Precursor_InChIKey>
RNDNSYIPLPAXAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0 CFG=1
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C 1.732 2.5 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyQSIGZuU@@Pq@@ !BmGos^}\Bb@KWo]_|u{u~@M_|_c?Wo]^}_c|

>  <Molecule Name>
BTM02188

>  <Molecule Name 2>
BTM02188

>  <InChI>
InChI=1S/C9H12O4S/c1-8(7-13-14(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11,12)

>  <InChiKey>
BRCBFMHCMVNGCV-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=CC=C1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
1.3101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02188

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNDNSYIPLPAXAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

>  <Precursor_InChIKey>
RNDNSYIPLPAXAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9904 2.25 0.0 0
M  V30 3 O 12.9904 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9904 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4952 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 1.848 -2.049 0.0 0
M  V30 23 C 3.348 -2.049 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ}kmHeQRuUUU@AUT@@@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAp@ky_JCupO[y_RCwH?KP{lwmHOP

>  <Molecule Name>
BTM02189

>  <Molecule Name 2>
BTM02189

>  <InChI>
InChI=1S/C17H24O7/c1-4-17(2,3)9-5-7-10(8-6-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5-8,11-14,16,18-20H,4H2,1-3H3,(H,21,22)

>  <InChiKey>
FTLYYHAZSYVKGJ-UHFFFAOYSA-N

>  <SMILES>
CCC(C)(C)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
0.9531

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02189

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)(C)C1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

>  <Precursor_InChIKey>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 8.3432 0.2009 0.0 0
M  V30 3 O 9.8432 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 1.848 -2.049 0.0 0
M  V30 15 C 3.348 -2.049 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddatRVTbdiZ`@jh@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]lxPLAB`B

>  <Molecule Name>
BTM02190

>  <Molecule Name 2>
BTM02190

>  <InChI>
InChI=1S/C11H16O4S/c1-4-11(2,3)9-5-7-10(8-6-9)15-16(12,13)14/h5-8H,4H2,1-3H3,(H,12,13,14)

>  <InChiKey>
SONUYDMFDIRHJJ-UHFFFAOYSA-N

>  <SMILES>
CCC(C)(C)C1=CC=C(OS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O4S

>  <Major_Isotope_Mass>
244.07693

>  <ALogP>
2.3625

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02190

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)(C)C1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3

>  <Precursor_InChIKey>
NRZWYNLTFLDQQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkAR[efu{eQJRUjjjjBBH@@ !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}u?rH@hc|_`BHoP

>  <Molecule Name>
BTM02191

>  <Molecule Name 2>
BTM02191

>  <InChI>
InChI=1S/C13H17NO7/c1-20-7-5-3-2-4-6(7)14-12-10(17)8(15)9(16)11(21-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

>  <InChiKey>
OXKAQFHSEJZMPL-UHFFFAOYSA-N

>  <SMILES>
C=1(C(OC)=CC=CC1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.3035

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02191

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMPITZXILSNTON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(OC)=CC=CC1)N

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
VMPITZXILSNTON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DCdf^YV]Z```@@ !B_`BH@m_|bGvH@gx?_`AHoXb}b@I~Op

>  <Molecule Name>
BTM02192

>  <Molecule Name 2>
BTM02192

>  <InChI>
InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11)

>  <InChiKey>
FGOFNVXHDGQVBG-UHFFFAOYSA-N

>  <SMILES>
C=1(C(OC)=CC=CC1)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
1.165

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02192

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMPITZXILSNTON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(OC)=CC=CC1)N

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
VMPITZXILSNTON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAp@@HIrVkIMrsZ}rbTgKUUUTAA@@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?H`B_`CWoWx@b@H

>  <Molecule Name>
BTM02193

>  <Molecule Name 2>
BTM02193

>  <InChI>
InChI=1S/C13H16O7/c1-6-4-2-3-5-7(6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

>  <InChiKey>
UPSZSICMSBXXRN-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O7

>  <Major_Isotope_Mass>
284.089603

>  <ALogP>
0.374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02193

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

>  <Precursor_InChIKey>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 22.0836 0.0 0.0 0
M  V30 2 C 20.7846 -0.75 0.0 0
M  V30 3 C 19.4855 0.0 0.0 0
M  V30 4 O 18.1865 -0.75 0.0 0
M  V30 5 P 16.8874 0.0 0.0 0
M  V30 6 O 16.8874 1.5 0.0 0
M  V30 7 O 15.5884 -0.75 0.0 0
M  V30 8 C 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 C 15.5884 3.75 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 Cl 14.2894 4.5 0.0 0
M  V30 13 S 11.6913 0.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 7.7942 2.25 0.0 0
M  V30 20 N 10.3923 2.25 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 10.3923 3.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 11.6913 4.5 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 12.9903 3.75 0.0 0
M  V30 28 O 11.6913 6.0 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lIB@OLclJFDbemgo`H`cptbC@cHdeDddleDhildhiYUUUUUSMUMS@@@ !BuwwW@m]}u?q~@M]}b@KW@ha}uwvH@m\BuwwW?M]}_`CW@h`BupI~@M]}_`CW@m\BuwwW_Wx@_c?W?Gx@uwt

>  <Molecule Name>
BTM02194

>  <Molecule Name 2>
BTM02194

>  <InChI>
InChI=1S/C16H28Cl2N3O9PS/c17-3-5-28-31(29-6-4-18)30-7-8-32-10-12(15(25)20-9-14(23)24)21-13(22)2-1-11(19)16(26)27/h11-12H,1-10,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
CVUXSIFVSPSZNU-UHFFFAOYSA-N

>  <SMILES>
C(COP(OCCCl)OCCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28Cl2N3O9PS

>  <Major_Isotope_Mass>
539.066092

>  <ALogP>
-2.3668

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02194

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LUVCTYHBTXSAMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCOP(OCCCl)OCCCl

>  <Precursor_InChI>
InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2

>  <Precursor_InChIKey>
LUVCTYHBTXSAMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.9589

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 1.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 O 11.2583 0.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 N 6.9282 1.5 0.0 0
M  V30 19 C 8.6602 -3.4999 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 7.7942 3.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr@EQvxNYkn|@QdbbTTTRVTQfJRbeeduTETCLMUMS@@@ !BupJH@m^}_`BHo]_|_c?W@h`Bb@I~O}^}u{u~@Hb}u{vHoWx?_c~H@gx?bKvHoXc|b@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM02195

>  <Molecule Name 2>
BTM02195

>  <InChI>
InChI=1S/C20H27N3O7S/c1-12(10-24)18(13-5-3-2-4-6-13)31-11-15(19(28)22-9-17(26)27)23-16(25)8-7-14(21)20(29)30/h2-6,10,12,14-15,18H,7-9,11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
ZCDCJCNNNVQUNS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1C(C(C=O)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H27N3O7S

>  <Major_Isotope_Mass>
453.156971

>  <ALogP>
-0.9399

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02195

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLUMOWNVWOXZAU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1C=C(C=O)C

>  <Precursor_InChI>
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3

>  <Precursor_InChIKey>
VLUMOWNVWOXZAU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0731

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 N 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}ap@I@PSfkNrJZIQSIZEIIHRfjjjijjj@@ !BbOrHoWx@u?rH?Gx@bKu~@M_|bOrH@m^}_`A~O}_|u{wW@m^}upKWo]_|u{t

>  <Molecule Name>
BTM02196

>  <Molecule Name 2>
BTM02196

>  <InChI>
InChI=1S/C15H27NO7/c1-2-3-4-5-6-7-8-9(17)16-14-12(20)10(18)11(19)13(23-14)15(21)22/h10-14,18-20H,2-8H2,1H3,(H,16,17)(H,21,22)

>  <InChiKey>
GLCYGVOUXYZCFM-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27NO7

>  <Major_Isotope_Mass>
333.178752

>  <ALogP>
-4.2276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02196

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHLZUHZBBNDWHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N)CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)

>  <Precursor_InChIKey>
GHLZUHZBBNDWHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.1466

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 10.3923 -2.25 0.0 0
M  V30 17 O 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 O 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAH@@HIrVkAJdwKMkwlzbTuUUUUUUL@@ !BBKtH_Gx?MwvHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM02197

>  <Molecule Name 2>
BTM02197

>  <InChI>
InChI=1S/C15H26O9/c1-4-5-21-6-8(2)22-7-9(3)23-15-12(18)10(16)11(17)13(24-15)14(19)20/h4,8-13,15-18H,1,5-7H2,2-3H3,(H,19,20)

>  <InChiKey>
KZHCBUVVMLEXRL-UHFFFAOYSA-N

>  <SMILES>
O(C(C)COC(C)COCC=C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O9

>  <Major_Isotope_Mass>
350.157682

>  <ALogP>
-1.6691

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02197

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PDCBTSVBFUQBNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C)COC(C)COCC=C

>  <Precursor_InChI>
InChI=1S/C9H18O3/c1-4-5-11-7-9(3)12-6-8(2)10/h4,8-10H,1,5-7H2,2-3H3

>  <Precursor_InChIKey>
PDCBTSVBFUQBNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 O 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@r@HHpPQ`AFRRGQYQYIZjjjd@@ !BmGos^}\Bb@KW_]\B_c?W_]_|uwu~@M\BuwwW@m]}

>  <Molecule Name>
BTM02198

>  <Molecule Name 2>
BTM02198

>  <InChI>
InChI=1S/C9H18O6S/c1-4-5-13-6-8(2)14-7-9(3)15-16(10,11)12/h4,8-9H,1,5-7H2,2-3H3,(H,10,11,12)

>  <InChiKey>
QUYGINZUMCFTSO-UHFFFAOYSA-N

>  <SMILES>
O(C(C)COC(C)COCC=C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O6S

>  <Major_Isotope_Mass>
254.082409

>  <ALogP>
-0.0732

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02198

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PDCBTSVBFUQBNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C)COC(C)COCC=C

>  <Precursor_InChI>
InChI=1S/C9H18O3/c1-4-5-11-7-9(3)12-6-8(2)10/h4,8-10H,1,5-7H2,2-3H3

>  <Precursor_InChIKey>
PDCBTSVBFUQBNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1255

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 -0.9999 0.0 0
M  V30 17 C 0.866 -1.0 0.0 0
M  V30 18 C 0.0 0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C 0.866 -2.0 0.0 0
M  V30 22 C -0.866 1.0 0.0 0
M  V30 23 C 0.0 -2.5 0.0 0
M  V30 24 C -1.732 0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 21 23
M  V30 26 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZSJheE[WkUUUUUUUU@@@ !BbOq~@Hb}_c}H?@c}?`@HoWx?ROqH?M^}bKu~Owx?bOsW?Hb}u{vHo]^}b@KW@`

>  <Molecule Name>
BTM02199

>  <Molecule Name 2>
BTM02199

>  <InChI>
InChI=1S/C17H28O7/c18-11-12(19)14(15(21)22)24-16(13(11)20)23-9-17-7-3-1-5-10(17)6-2-4-8-17/h10-14,16,18-20H,1-9H2,(H,21,22)

>  <InChiKey>
VHCSBBLHHCFYQP-UHFFFAOYSA-N

>  <SMILES>
O(CC12CCCCC1CCCC2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O7

>  <Major_Isotope_Mass>
344.183503

>  <ALogP>
-3.2853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02199

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVYRRWLYOCFIMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC12CCCCC1CCCC2

>  <Precursor_InChI>
InChI=1S/C11H20O/c12-9-11-7-3-1-5-10(11)6-2-4-8-11/h10,12H,1-9H2

>  <Precursor_InChIKey>
ZVYRRWLYOCFIMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 -1.4999 0.0 0
M  V30 9 C 1.299 -1.5 0.0 0
M  V30 10 C 0.0 0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C 1.299 -3.0 0.0 0
M  V30 14 C -1.299 1.5 0.0 0
M  V30 15 C 0.0 -3.75 0.0 0
M  V30 16 C -2.598 0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 15
M  V30 17 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddardTRRLzwejjjjj@@ !BOrfUXGy?|Grw_Wy?_g?p_K]||Ovw?_C}m?wp_K]|

>  <Molecule Name>
BTM02200

>  <Molecule Name 2>
BTM02200

>  <InChI>
InChI=1S/C11H20O4S/c12-16(13,14)15-9-11-7-3-1-5-10(11)6-2-4-8-11/h10H,1-9H2,(H,12,13,14)

>  <InChiKey>
NHMQUTFVTBLMQL-UHFFFAOYSA-N

>  <SMILES>
O(CC12CCCCC1CCCC2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O4S

>  <Major_Isotope_Mass>
248.10823

>  <ALogP>
-1.6894

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02200

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVYRRWLYOCFIMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC12CCCCC1CCCC2

>  <Precursor_InChI>
InChI=1S/C11H20O/c12-9-11-7-3-1-5-10(11)6-2-4-8-11/h10,12H,1-9H2

>  <Precursor_InChIKey>
ZVYRRWLYOCFIMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 N -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@@`PSdmVR[efu}eQJrUjjjjjjj@@ !BUpJWoWy@R@JW@gx@e{w~`Dc|epIW@db}_dAH?Db}R@I~Wtb}RKu~Wp

>  <Molecule Name>
BTM02201

>  <Molecule Name 2>
BTM02201

>  <InChI>
InChI=1S/C13H23NO7/c15-8-9(16)11(12(18)19)21-13(10(8)17)20-6-4-7-3-1-2-5-14-7/h7-11,13-17H,1-6H2,(H,18,19)

>  <InChiKey>
UZKFFJNWJZVTPT-UHFFFAOYSA-N

>  <SMILES>
C(CC1NCCCC1)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23NO7

>  <Major_Isotope_Mass>
305.147452

>  <ALogP>
-3.7046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02201

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTHDBHDZSMGHKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC1NCCCC1)O

>  <Precursor_InChI>
InChI=1S/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H2

>  <Precursor_InChIKey>
PTHDBHDZSMGHKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
129.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0 CFG=2
M  V30 9 N -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7 CFG=1
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknB`AaLH@cIICdhdmMZjjjcj@@ !B|wbt^M^}bGwW?M^}u?sW_Wx@u?sW@gx@

>  <Molecule Name>
BTM02202

>  <Molecule Name 2>
BTM02202

>  <InChI>
InChI=1S/C7H15NO4S/c9-13(10,11)12-6-4-7-3-1-2-5-8-7/h7-8H,1-6H2,(H,9,10,11)

>  <InChiKey>
RFOSGOPNTBIDNB-UHFFFAOYSA-N

>  <SMILES>
C(CC1NCCCC1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H15NO4S

>  <Major_Isotope_Mass>
209.072179

>  <ALogP>
-2.1087

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02202

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTHDBHDZSMGHKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC1NCCCC1)O

>  <Precursor_InChI>
InChI=1S/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H2

>  <Precursor_InChIKey>
PTHDBHDZSMGHKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
129.1153

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 4.5 0.0 0
M  V30 2 C 28.5788 3.7499 0.0 0
M  V30 3 O 27.2798 4.4999 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.4999 0.0 0
M  V30 6 C 29.8778 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8778 0.0 0.0 0
M  V30 10 O 25.9807 -0.75 0.0 0
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.7499 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 -2.25 0.0 0
M  V30 15 C 23.3826 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPN@@@DBNIMKDfyYm_UUUUUTQQjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM02203

>  <Molecule Name 2>
BTM02203

>  <InChI>
InChI=1S/C26H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-26-23(29)21(27)22(28)24(33-26)25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)

>  <InChiKey>
LYLLRURCXUVGGI-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O7

>  <Major_Isotope_Mass>
474.355654

>  <ALogP>
-7.2261

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02203

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.3235

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@R@HHpP@QddarRRRRRRRRRuUUUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM02204

>  <Molecule Name 2>
BTM02204

>  <InChI>
InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23)

>  <InChiKey>
DLFKFFZPKVOYJI-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O4S

>  <Major_Isotope_Mass>
378.280381

>  <ALogP>
-5.6302

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02204

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

>  <Precursor_InChIKey>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.3235

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pr@JJ{HqZkv@HrQIQIQJYYIJIPzUUTtuUSUS@@@ !BuwvH_]\Bb@KW_Wx@bGwW@h`BupJH@gx@uwu~@Ha}upKW@h`BuwwWoWx@bGu~O}\Bb@I~@M^}

>  <Molecule Name>
BTM02205

>  <Molecule Name 2>
BTM02205

>  <InChI>
InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
MJWCZWAVSJZQNL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33N3O6S

>  <Major_Isotope_Mass>
419.209007

>  <ALogP>
-4.3312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02205

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CNDHHGUSRIZDSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCl

>  <Precursor_InChI>
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

>  <Precursor_InChIKey>
CNDHHGUSRIZDSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.1018

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C -2.5771 -0.7318 0.0 0
M  V30 21 O -3.1649 -1.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 9 11
M  V30 22 2 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH@@HIrVk^JdwKMk|kbUEKUUUUSTr@@ !BNuQoYR[@XFk[uLZ@kvVfPFCjv}P{uHQKIlA`zi`SzfBXK@A~XJVDU@

>  <Molecule Name>
BTM02206

>  <Molecule Name 2>
BTM02206

>  <InChI>
InChI=1S/C12H14O9/c13-3-5-1-2-6(20-5)4-19-12-9(16)7(14)8(15)10(21-12)11(17)18/h1-3,7-10,12,14-16H,4H2,(H,17,18)

>  <InChiKey>
QZKMWQWMIQJTQM-UHFFFAOYSA-N

>  <SMILES>
O1C(=CC=C1C=O)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O9

>  <Major_Isotope_Mass>
302.063782

>  <ALogP>
-0.9732

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02206

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(=CC=C1C=O)CO

>  <Precursor_InChI>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

>  <Precursor_InChIKey>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 12 C -2.5771 -0.7318 0.0 0
M  V30 13 O -3.1649 -1.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 2 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklF`HSBxpBLddNTRVeUjijT@@ !BP[|?BT@YiZCj{t@Ytd|De@BNBGvTnt@f

>  <Molecule Name>
BTM02207

>  <Molecule Name 2>
BTM02207

>  <InChI>
InChI=1S/C6H6O6S/c7-3-5-1-2-6(12-5)4-11-13(8,9)10/h1-3H,4H2,(H,8,9,10)

>  <InChiKey>
WVMJEBICTINBRO-UHFFFAOYSA-N

>  <SMILES>
O1C(=CC=C1C=O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6O6S

>  <Major_Isotope_Mass>
205.988509

>  <ALogP>
0.6227

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02207

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(=CC=C1C=O)CO

>  <Precursor_InChI>
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2

>  <Precursor_InChIKey>
NOEGNKMFWQHSLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7 CFG=2
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooqr@ANwjpQsn|@QdbbRTRRbtrrRTRceUMTsSUUMTp@@ !BupJH@m]}_`BH_]\Bu?rH@gx?uwu~@Ha}uwvH_]\B_c~H@gx?uwvH_Xa}upJH@hc|_c?W_Wx@bGu~Ox`B

>  <Molecule Name>
BTM02208

>  <Molecule Name 2>
BTM02208

>  <InChI>
InChI=1S/C20H33N3O7S/c1-2-3-4-5-6-7-14(10-11-24)31-13-16(19(28)22-12-18(26)27)23-17(25)9-8-15(21)20(29)30/h6-7,11,14-16H,2-5,8-10,12-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
BBLFVQQRZGIZFV-UHFFFAOYSA-N

>  <SMILES>
C(CC(C=CCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33N3O7S

>  <Major_Isotope_Mass>
459.203921

>  <ALogP>
-2.9634

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02208

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZQKTMZYLHNFPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CC=CCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3

>  <Precursor_InChIKey>
JZQKTMZYLHNFPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 4.4999 0.0 0
M  V30 2 C 2.598 3.9999 0.0 0
M  V30 3 O 1.732 4.5 0.0 0
M  V30 4 C 2.598 2.9999 0.0 0
M  V30 5 O 1.732 2.4999 0.0 0
M  V30 6 C 3.4641 2.4999 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 O 4.3301 2.9999 0.0 0
M  V30 9 C 3.4641 1.4999 0.0 0
M  V30 10 O 0.866 0.9999 0.0 0
M  V30 11 C 2.598 0.9999 0.0 0
M  V30 12 O 4.3301 0.9999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=2
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 O 0.8386 -1.0446 0.0 0
M  V30 18 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 19 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 20 C 0.8572 -1.9816 0.0 0 CFG=1
M  V30 21 O 0.5934 -2.297 0.0 0
M  V30 22 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 23 C -2.5771 -0.7318 0.0 0
M  V30 24 O -0.1046 -2.4972 0.0 0
M  V30 25 C 1.625 -2.5879 0.0 0 CFG=2
M  V30 26 O -1.4894 -2.6159 0.0 0
M  V30 27 O -3.1649 -1.5408 0.0 0
M  V30 28 C -0.157 -3.4958 0.0 0 CFG=1
M  V30 29 O 2.516 -2.1339 0.0 0
M  V30 30 C 1.5726 -3.5865 0.0 0 CFG=2
M  V30 31 C 0.6816 -4.0405 0.0 0 CFG=2
M  V30 32 C -1.048 -3.9498 0.0 0
M  V30 33 O 2.4113 -4.1311 0.0 0
M  V30 34 O 0.6293 -5.0391 0.0 0
M  V30 35 O -1.1003 -4.9485 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 19 16
M  V30 19 1 20 17 CFG=3
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 19 23 CFG=1
M  V30 23 1 20 24
M  V30 24 1 25 20
M  V30 25 1 22 26 CFG=3
M  V30 26 1 23 27
M  V30 27 1 28 24
M  V30 28 1 25 29 CFG=3
M  V30 29 1 30 25
M  V30 30 1 31 28
M  V30 31 1 28 32 CFG=1
M  V30 32 1 30 33 CFG=1
M  V30 33 1 31 34 CFG=3
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 19 22
M  V30 37 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 15 18 19 20 22 25 28 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMKO@bniec`XT\bfbTTrVtbRbTrRafRDTRjn^ZjjjjjjjjjjjiGEEDieJhLmi\gd@@ !BGrZexHm[zj?oIdl{I^AKV~jo{rX_qb@Ybuojkq|YLEK|euE_cdA@tPm[ewwPdd]lqa}W@hy@CxvN@D]lLMKGkHy@cd@

>  <Molecule Name>
BTM02209

>  <Molecule Name 2>
BTM02209

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(21)8(23)12(27)17(32-4)35-18(14(28)7(22)5(2-20)34-18)3-31-16-11(26)9(24)10(25)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8+,9?,10?,11?,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
MFNWILFEIRSIDC-FMAACKLVSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02209

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=1
M  V30 17 O -5.1961 -0.4999 0.0 0
M  V30 18 O -4.3301 1.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 21 C -5.1961 -1.4999 0.0 0 CFG=1
M  V30 22 C -5.1961 1.5 0.0 0 CFG=2
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 25 O -6.1096 1.0932 0.0 0
M  V30 26 C -5.3006 2.4945 0.0 0 CFG=1
M  V30 27 C -4.3574 2.0446 0.0 0
M  V30 28 O -6.0621 -2.9999 0.0 0
M  V30 29 C -6.7788 1.8364 0.0 0 CFG=1
M  V30 30 O -4.5575 3.1636 0.0 0
M  V30 31 C -6.2788 2.7024 0.0 0 CFG=1
M  V30 32 O -3.4664 1.5906 0.0 0
M  V30 33 C -7.7733 1.7318 0.0 0
M  V30 34 O -6.6855 3.6159 0.0 0
M  V30 35 O -8.3611 2.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 22 18 CFG=3
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 26 22
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 29 25
M  V30 29 1 26 30 CFG=3
M  V30 30 1 31 26
M  V30 31 1 27 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 20 21
M  V30 37 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 15 16 20 21 22 26 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMK@hdfamkohTTfyYm^yeukV_qELbcgfjjjjjjjjjjjjPrNKrYPjUJZGQz@@ !B[qk[rug@aIQoFif@v|mYPHRT[qkoFfBeV\BDUD[_hFVYpMoKhBWFgv?jqi}`iS~NTm@YW|Z_F\A@ImmT[vVOThx@IqL

>  <Molecule Name>
BTM02210

>  <Molecule Name 2>
BTM02210

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(22)9(25)13(33-16-11(27)8(24)10(26)12(32-16)15(29)30)17(31-4)35-18(3-21)14(28)7(23)5(2-20)34-18/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8?,9+,10?,11?,12?,13-,14+,16?,17-,18+/m1/s1

>  <InChiKey>
MSWNXAXOAGUODP-HRYSIZTQSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)OC3OC(C(O)=O)C(C(C3O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02210

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3301 4.0 0.0 0
M  V30 2 C -4.3301 3.0 0.0 0
M  V30 3 O -5.1961 2.5 0.0 0
M  V30 4 C -3.4641 2.5 0.0 0
M  V30 5 O -3.4641 1.5 0.0 0
M  V30 6 C -2.598 3.0 0.0 0
M  V30 7 C -2.598 1.0 0.0 0
M  V30 8 O -2.598 4.0 0.0 0
M  V30 9 C -1.732 2.4999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 1.4999 0.0 0
M  V30 12 O -0.866 2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=2
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0 CFG=1
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 O -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0 CFG=2
M  V30 23 O -1.732 -1.5 0.0 0
M  V30 24 O -6.0621 -1.9999 0.0 0
M  V30 25 C -6.0621 -2.9999 0.0 0 CFG=2
M  V30 26 O -5.2531 -3.5877 0.0 0
M  V30 27 C -6.8711 -3.5877 0.0 0 CFG=1
M  V30 28 C -6.9531 -2.546 0.0 0
M  V30 29 C -5.5621 -4.5388 0.0 0 CFG=1
M  V30 30 O -7.8222 -3.2787 0.0 0
M  V30 31 C -6.5621 -4.5388 0.0 0 CFG=1
M  V30 32 O -7.0055 -1.5473 0.0 0
M  V30 33 C -4.9743 -5.3478 0.0 0
M  V30 34 O -7.1499 -5.3478 0.0 0
M  V30 35 O -5.3811 -6.2614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=3
M  V30 24 1 25 24 CFG=3
M  V30 25 1 25 26
M  V30 26 1 27 25
M  V30 27 1 25 28
M  V30 28 1 29 26
M  V30 29 1 27 30 CFG=3
M  V30 30 1 31 27
M  V30 31 1 28 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 19 22
M  V30 37 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 15 16 18 22 25 27 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMK@dbfnikohTTfyYm^ynZVWqEDjcgfjjjjjjjjjjjjPrNKqQRiCIZGQz@@ !B`L[dn~h`j?b@qai@EKmjHJox`LZ@qm~Yzb@egroxyKn?V]~YzbBeGrox`L[_fZT_tW?OT`@YwqdY@Bn{Za}Msw~NSF\

>  <Molecule Name>
BTM02211

>  <Molecule Name 2>
BTM02211

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(22)14(28)18(3-21,34-4)35-17-11(27)9(25)12(5(2-20)31-17)32-16-10(26)7(23)8(24)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7?,8?,9-,10?,11-,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
SDYQLBUNBZKVFG-FWDVHORTSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)OC3OC(C(O)=O)C(C(C3O)O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02211

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 18 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 O -3.5686 -1.4945 0.0 0
M  V30 27 C -4.3776 -0.0932 0.0 0 CFG=1
M  V30 28 C -3.5164 0.4986 0.0 0
M  V30 29 C -4.5467 -1.7024 0.0 0 CFG=1
M  V30 30 O -4.5855 0.8848 0.0 0
M  V30 31 C -5.0467 -0.8364 0.0 0 CFG=1
M  V30 32 O -2.6777 1.0432 0.0 0
M  V30 33 C -4.9535 -2.6159 0.0 0
M  V30 34 O -6.0412 -0.7318 0.0 0
M  V30 35 O -5.948 -2.7205 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=3
M  V30 24 1 22 25 CFG=1
M  V30 25 1 24 26
M  V30 26 1 27 24
M  V30 27 1 24 28
M  V30 28 1 29 26
M  V30 29 1 27 30 CFG=3
M  V30 30 1 31 27
M  V30 31 1 28 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 20 22
M  V30 37 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 15 17 18 20 22 24 27 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMKODbfaikohTTfyYm_efuzvWqELjcgfjjjjjjjjjjjjQrARIYRj]IZGQz@@ !BQi}`I]oK[qkFG{oKhBW[Jv?jqa}Fgyg@v|mozig@vtooZlZ_{qjYpMmKv|mozf?jOxyRtAe_F\A@ImmT[vVOThx@IqL

>  <Molecule Name>
BTM02212

>  <Molecule Name 2>
BTM02212

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-7(22)14(28)18(3-20,34-4)35-17-12(27)8(23)6(21)5(32-17)2-31-16-11(26)9(24)10(25)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8+,9?,10?,11?,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
HVEDYOAUBWOTLI-FMAACKLVSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)COC3OC(C(O)=O)C(C(C3O)O)O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.1483

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02212

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=2
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0 CFG=2
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=2
M  V30 21 O -5.1961 -1.4999 0.0 0
M  V30 22 O -6.0621 0.0 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0 CFG=2
M  V30 25 O -3.4641 -3.4999 0.0 0
M  V30 26 O -7.0327 -1.4945 0.0 0
M  V30 27 C -7.8417 -0.0932 0.0 0 CFG=1
M  V30 28 C -6.9805 0.4986 0.0 0
M  V30 29 C -8.0108 -1.7024 0.0 0 CFG=1
M  V30 30 O -8.0496 0.8848 0.0 0
M  V30 31 C -8.5108 -0.8364 0.0 0 CFG=1
M  V30 32 O -6.1418 1.0432 0.0 0
M  V30 33 C -8.4176 -2.6159 0.0 0
M  V30 34 O -9.5054 -0.7318 0.0 0
M  V30 35 O -9.4121 -2.7205 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 20 23 CFG=1
M  V30 23 1 24 22 CFG=3
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 27 24
M  V30 27 1 24 28
M  V30 28 1 29 26
M  V30 29 1 27 30 CFG=3
M  V30 30 1 31 27
M  V30 31 1 28 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 20 21
M  V30 37 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 15 16 18 20 24 27 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMK@dbjaikohTTfyYm^yn}ZvWqELbcgfjjjjjjjjjjjjPqNSqQKI]IZGQz@@ !BrxR_VQj`pD[KQNh`gufZhLCFrtPkQIS[FjB@QbWozfATvy~YUMme{|CFiV?jXI~Yc`CPSU|fpBXfWuRDYVARt@CQDq`

>  <Molecule Name>
BTM02213

>  <Molecule Name 2>
BTM02213

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(22)12(32-16-10(26)8(24)9(25)13(33-16)15(29)30)11(27)17(31-4)35-18(3-21)14(28)7(23)5(2-20)34-18/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8?,9?,10?,11-,12+,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
WGEHATLDOIZMME-RIALFFGWSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02213

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -5.25 0.0 0
M  V30 2 C 3.8971 -4.4999 0.0 0
M  V30 3 O 2.598 -5.25 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 O 2.598 -2.2499 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 6.4951 -3.0 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 O 6.4951 0.0 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0 CFG=2
M  V30 14 O 3.8971 1.5 0.0 0
M  V30 15 C -1.3703 -0.1398 0.0 0 CFG=1
M  V30 16 C -0.1567 -2.2417 0.0 0 CFG=2
M  V30 17 O -2.374 -1.2546 0.0 0
M  V30 18 O -1.6821 1.3273 0.0 0
M  V30 19 C -0.2045 0.804 0.0 0
M  V30 20 O 0.9579 -3.2454 0.0 0
M  V30 21 C -1.624 -2.5536 0.0 0 CFG=2
M  V30 22 C -3.1087 1.7908 0.0 0 CFG=1
M  V30 23 O -0.4392 2.2856 0.0 0
M  V30 24 C -2.2341 -3.9239 0.0 0
M  V30 25 O -3.4206 3.258 0.0 0
M  V30 26 C -4.2234 0.7871 0.0 0 CFG=2
M  V30 27 O -1.3524 -5.1374 0.0 0
M  V30 28 C -4.8472 3.7215 0.0 0 CFG=1
M  V30 29 O -3.9116 -0.68 0.0 0
M  V30 30 C -5.65 1.2506 0.0 0 CFG=2
M  V30 31 C -5.9619 2.7179 0.0 0 CFG=2
M  V30 32 C -5.159 5.1888 0.0 0
M  V30 33 O -6.7647 0.2469 0.0 0
M  V30 34 O -7.3885 3.1814 0.0 0
M  V30 35 O -6.5856 5.6523 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 15 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 21 16
M  V30 21 1 22 18 CFG=3
M  V30 22 1 19 23
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 26 22
M  V30 26 1 24 27
M  V30 27 1 28 25
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 26
M  V30 30 1 31 28
M  V30 31 1 28 32 CFG=1
M  V30 32 1 30 33 CFG=1
M  V30 33 1 31 34 CFG=3
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 17 21
M  V30 37 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 15 16 21 22 26 28 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMK@hlfaec`XTTfyYm^z[]m[mQE@bkgfjjjjjjjjjjjjPqNSqEJjSKZWIy@@ !BrpQ_f^j`PLYKaFh`WygjhDCFRxSKaEP{zj@@cif_Td~YPFAjSttH_PRTADnNOyf@XJWPSXRTqe?xEFBefTB`IXRTaIP

>  <Molecule Name>
BTM02214

>  <Molecule Name 2>
BTM02214

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(22)8(24)12(28)17(31-4)35-18(3-21)14(7(23)5(2-20)34-18)33-16-11(27)9(25)10(26)13(32-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8+,9?,10?,11?,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
VVCQQGBFWIZBAO-FMAACKLVSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)OC2OC(C(O)=O)C(C(C2O)O)O)(O[C@@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02214

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 19 O 0.6386 -2.1636 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 21 O -2.5771 -0.7318 0.0 0
M  V30 22 C -1.941 0.0971 0.0 0
M  V30 23 O -1.4894 -2.6159 0.0 0
M  V30 24 C -3.1649 -1.5408 0.0 0 CFG=1
M  V30 25 O -2.9287 0.2536 0.0 0
M  V30 26 O -2.7582 -2.4544 0.0 0
M  V30 27 C -4.1595 -1.4363 0.0 0 CFG=2
M  V30 28 C -3.346 -3.2634 0.0 0 CFG=1
M  V30 29 O -4.5662 -0.5228 0.0 0
M  V30 30 C -4.7472 -2.2453 0.0 0 CFG=2
M  V30 31 C -4.3405 -3.1589 0.0 0 CFG=2
M  V30 32 C -2.9392 -4.177 0.0 0
M  V30 33 O -5.7418 -2.1408 0.0 0
M  V30 34 O -4.9283 -3.9679 0.0 0
M  V30 35 O -3.527 -4.986 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 27 24
M  V30 27 1 28 26
M  V30 28 1 27 29 CFG=1
M  V30 29 1 30 27
M  V30 30 1 31 28
M  V30 31 1 28 32 CFG=3
M  V30 32 1 30 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 18 20
M  V30 37 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 15 17 18 20 24 27 28 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMKODbfaic`XTTfyYm_efu{YmQEHlkgfjjjjjjjjjjjjQrARIYSjKKZWIy@@ !BtPBOTa`ltDwQ`F`lc}HXsMAMtX@q@A`lFBsPSRZ_bOp@tXx@aDm`iQe_PB[Fgv}ehFW[R|Z_[~iFw}mKXJW[r|Z_qi|

>  <Molecule Name>
BTM02215

>  <Molecule Name 2>
BTM02215

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(21)8(23)12(27)17(32-4)35-18(3-20)14(28)7(22)5(34-18)2-31-16-11(26)9(24)10(25)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7-,8+,9?,10?,11?,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
LOXAPMUCZSANPA-FMAACKLVSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)COC2OC(C(O)=O)C(C(C2O)O)O)O)(O[C@@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02215

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 16 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 17 O -1.1214 0.8848 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 19 O -1.0826 -1.7024 0.0 0
M  V30 20 C 0.6386 -2.1636 0.0 0
M  V30 21 O -2.5771 -0.7318 0.0 0
M  V30 22 C -1.941 0.0971 0.0 0
M  V30 23 O 0.4307 -3.1418 0.0 0
M  V30 24 C -3.1649 -1.5408 0.0 0 CFG=1
M  V30 25 O -2.9287 0.2536 0.0 0
M  V30 26 O -2.7582 -2.4544 0.0 0
M  V30 27 C -4.1595 -1.4363 0.0 0 CFG=2
M  V30 28 C -3.346 -3.2634 0.0 0 CFG=1
M  V30 29 O -4.5662 -0.5228 0.0 0
M  V30 30 C -4.7472 -2.2453 0.0 0 CFG=2
M  V30 31 C -4.3405 -3.1589 0.0 0 CFG=2
M  V30 32 C -2.9392 -4.177 0.0 0
M  V30 33 O -5.7418 -2.1408 0.0 0
M  V30 34 O -4.9283 -3.9679 0.0 0
M  V30 35 O -3.527 -4.986 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=1
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 27 24
M  V30 27 1 28 26
M  V30 28 1 27 29 CFG=1
M  V30 29 1 30 27
M  V30 30 1 31 28
M  V30 31 1 28 32 CFG=3
M  V30 32 1 30 33 CFG=3
M  V30 33 1 31 34 CFG=1
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 18 19
M  V30 37 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 15 16 18 24 27 28 30 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZPH`@@DBNIMK@dbfaic`XTTfyYm^ynu{YmQEHdkgfjjjjjjjjjjjjPrNKqQSjKKZWIy@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dBpLhy_IbCTVzBYvpoTQEccia|`F]E_UHSjsr@Ybum@F^kOuDSjKr@YHAd

>  <Molecule Name>
BTM02216

>  <Molecule Name 2>
BTM02216

>  <InChI>
InChI=1S/C18H30O17/c19-1-4-6(22)7(23)11(27)17(31-4)35-18(3-21)14(28)12(5(2-20)34-18)32-16-10(26)8(24)9(25)13(33-16)15(29)30/h4-14,16-17,19-28H,1-3H2,(H,29,30)/t4-,5-,6-,7+,8?,9?,10?,11-,12-,13?,14+,16?,17-,18+/m1/s1

>  <InChiKey>
WUQMTZBNRFEQTL-GINHZSMQSA-N

>  <SMILES>
[C@]1([C@H]([C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O1)CO)O)(O[C@@H]3[C@@H]([C@@H](O)[C@@H]([C@H](O3)CO)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O17

>  <Major_Isotope_Mass>
518.148299

>  <ALogP>
-5.9552

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02216

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 1.4999 0.0 0
M  V30 2 O 1.232 2.366 0.0 0
M  V30 3 O 2.232 0.6339 0.0 0
M  V30 4 O 0.866 0.9999 0.0 0
M  V30 5 O 2.598 1.9999 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=2
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 O 0.8386 -1.0446 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 11 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 12 C 0.8572 -1.9816 0.0 0 CFG=1
M  V30 13 O 0.5934 -2.297 0.0 0
M  V30 14 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 15 C -2.5771 -0.7318 0.0 0
M  V30 16 O -0.1046 -2.4972 0.0 0
M  V30 17 C 1.625 -2.5879 0.0 0 CFG=2
M  V30 18 O -1.4894 -2.6159 0.0 0
M  V30 19 O -3.1649 -1.5408 0.0 0
M  V30 20 C -0.157 -3.4958 0.0 0 CFG=1
M  V30 21 O 2.516 -2.1339 0.0 0
M  V30 22 C 1.5726 -3.5865 0.0 0 CFG=2
M  V30 23 C 0.6816 -4.0405 0.0 0 CFG=2
M  V30 24 C -1.048 -3.9498 0.0 0
M  V30 25 O 2.4113 -4.1311 0.0 0
M  V30 26 O 0.6293 -5.0391 0.0 0
M  V30 27 O -1.1003 -4.9485 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 11 8
M  V30 11 1 12 9 CFG=3
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 11 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 17 12
M  V30 17 1 14 18 CFG=3
M  V30 18 1 15 19
M  V30 19 1 20 16
M  V30 20 1 17 21 CFG=3
M  V30 21 1 22 17
M  V30 22 1 23 20
M  V30 23 1 20 24 CFG=1
M  V30 24 1 22 25 CFG=1
M  V30 25 1 23 26 CFG=3
M  V30 26 1 24 27
M  V30 27 1 11 14
M  V30 28 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 10 11 12 14 17 20 22 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@z@HHpS`c^bdhyk@DYIH\iDeDideCLdjuVkUUUUUUUUTfJTUMRtBlrjZ`@ !BMm|@PR[@[vU`Zb[@Oxy`i]KPF\CFg|@fvuROTjAeVtnN`B_cqi}ozd[_Vtm`i]oKqi?Fgp

>  <Molecule Name>
BTM02217

>  <Molecule Name 2>
BTM02217

>  <InChI>
InChI=1S/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-23-27(20,21)22)10(19)7(16)5(2-14)25-12/h4-11,13-19H,1-3H2,(H,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <InChiKey>
BGTAMGMPRFQNEL-UGDNZRGBSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O14S

>  <Major_Isotope_Mass>
422.073026

>  <ALogP>
-4.3593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02217

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 10 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 O -3.5686 -1.4945 0.0 0
M  V30 19 C -4.3776 -0.0932 0.0 0 CFG=1
M  V30 20 C -3.5164 0.4986 0.0 0
M  V30 21 C -4.5467 -1.7024 0.0 0 CFG=1
M  V30 22 O -4.5855 0.8848 0.0 0
M  V30 23 C -5.0467 -0.8364 0.0 0 CFG=1
M  V30 24 O -2.6777 1.0432 0.0 0
M  V30 25 C -4.9535 -2.6159 0.0 0
M  V30 26 O -6.0412 -0.7318 0.0 0
M  V30 27 O -5.948 -2.7205 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=3
M  V30 16 1 14 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 21 18
M  V30 21 1 19 22 CFG=3
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 21 25 CFG=3
M  V30 25 1 23 26 CFG=1
M  V30 26 1 25 27
M  V30 27 1 12 14
M  V30 28 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 9 10 12 14 16 19 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@z@HHpSbcNCFoYk@DYIH\heELeiLhemjqVkUUUUUUUUTfPTdmRt|dpl[@@ !Bmh@@gf?jqi~YpF?jf\A[R~}jqi?oFig@Vto[rv?j[~h?ceKPFY|YpL@fvuQoYX}Rch@gxp

>  <Molecule Name>
BTM02218

>  <Molecule Name 2>
BTM02218

>  <InChI>
InChI=1S/C12H22O14S/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <InChiKey>
XLHMXMVXMAVYLV-UGDNZRGBSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)COS(O)(=O)=O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O14S

>  <Major_Isotope_Mass>
422.073026

>  <ALogP>
-4.3593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02218

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 O -2.5771 -0.7318 0.0 0
M  V30 14 C -1.941 0.0971 0.0 0
M  V30 15 O -1.4894 -2.6159 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0 CFG=1
M  V30 17 O -2.9287 0.2536 0.0 0
M  V30 18 O -2.7582 -2.4544 0.0 0
M  V30 19 C -4.1595 -1.4363 0.0 0 CFG=2
M  V30 20 C -3.346 -3.2634 0.0 0 CFG=1
M  V30 21 O -4.5662 -0.5228 0.0 0
M  V30 22 C -4.7472 -2.2453 0.0 0 CFG=2
M  V30 23 C -4.3405 -3.1589 0.0 0 CFG=2
M  V30 24 C -2.9392 -4.177 0.0 0
M  V30 25 O -5.7418 -2.1408 0.0 0
M  V30 26 O -4.9283 -3.9679 0.0 0
M  V30 27 O -3.527 -4.986 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 19 16
M  V30 19 1 20 18
M  V30 20 1 19 21 CFG=1
M  V30 21 1 22 19
M  V30 22 1 23 20
M  V30 23 1 20 24 CFG=3
M  V30 24 1 22 25 CFG=3
M  V30 25 1 23 26 CFG=1
M  V30 26 1 24 27
M  V30 27 1 10 12
M  V30 28 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 7 9 10 12 16 19 20 22 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@z@HHpSbcNCDhyk@DYIH\heELeieELeKUVkUUUUUUUUTfPTdmStRlrjZ`@ !BG?jn@@BNSX}Rt@BNuCo|bMARS]C@FTCFZf|DUES[Rsn@qbVoeMn_fQR{IZ?@qbUoeMnTvp

>  <Molecule Name>
BTM02219

>  <Molecule Name 2>
BTM02219

>  <InChI>
InChI=1S/C12H22O14S/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <InChiKey>
TXHGZCUEXAVTMO-UGDNZRGBSA-N

>  <SMILES>
[C@]1([C@H]([C@H](O)[C@H](O1)COS(O)(=O)=O)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O14S

>  <Major_Isotope_Mass>
422.073026

>  <ALogP>
-4.3593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02219

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_SMILE>
[C@]1([C@H]([C@H](O)[C@H](O1)CO)O)(O[C@@H]2[C@@H]([C@@H](O)[C@@H]([C@H](O2)CO)O)O)CO

>  <Precursor_InChI>
InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
CZMRCDWAGMRECN-UGDNZRGBSA-N

>  <Precursor_Major_Isotope_Mass>
342.1162

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 7.7942 1.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 7.7942 -0.9999 0.0 0
M  V30 18 C 8.6602 1.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 4.3301 1.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21 CFG=2
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkYEMDhidmIdThleAJZjjjjffjZ`@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dCtnt`B\{nUs|b}R@KHoT`B_e?HoT`BrKuH@gy_

>  <Molecule Name>
BTM02220

>  <Molecule Name 2>
BTM02220

>  <InChI>
InChI=1S/C21H34O7/c1-6-21(5,12-8-11-14(4)10-7-9-13(2)3)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h6,9,11,15-18,20,22-24H,1,7-8,10,12H2,2-5H3,(H,25,26)

>  <InChiKey>
DDBMMORPXZLFGB-UHFFFAOYSA-N

>  <SMILES>
C(C(OC1OC(C(O)=O)C(C(C1O)O)O)(CCC=C(CCC=C(C)C)C)C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
2.0567

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02220

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FQTLCLSUCSAZDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(O)(CCC=C(CCC=C(C)C)C)C)=C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3

>  <Precursor_InChIKey>
FQTLCLSUCSAZDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.3301 -1.9999 0.0 0 CHG=1
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 4.3301 -2.9999 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0 CHG=-1
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPJBBRTZwlejtDQJ[]dTTRRTtRafTSAASAAESUUMD@@ !B_`CW@h`Bu{u~@Gx@upJH@h`B_`CWoWx@bKwW?Gx?u?q~@M^}u{vH@m\BupH

>  <Molecule Name>
BTM02221

>  <Molecule Name 2>
BTM02221

>  <InChI>
InChI=1S/C12H13ClN2O8/c13-5-3-4(15(21)22)1-2-6(5)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,(H,19,20)

>  <InChiKey>
PQTRNNOKFHKUSZ-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(Cl)C=C([N+]([O-])=O)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13ClN2O8

>  <Major_Isotope_Mass>
348.036043

>  <ALogP>
1.0959

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02221

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOCWBQIWHWIRGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(Cl)C=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2

>  <Precursor_InChIKey>
LOCWBQIWHWIRGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0039

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 5.1961 1.5 0.0 0 CHG=1
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O 6.0621 1.0 0.0 0
M  V30 14 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]LaBeSlHbYodfYU[fFBBIf@@ !B_g?p?[_}|Kq~_wy?|Kvw?[_}_g?poK]|_g|

>  <Molecule Name>
BTM02222

>  <Molecule Name 2>
BTM02222

>  <InChI>
InChI=1S/C8H7ClN2O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,1H3,(H,10,12)

>  <InChiKey>
OAFVRHMRZVHVDQ-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(Cl)C=C([N+]([O-])=O)C=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7ClN2O3

>  <Major_Isotope_Mass>
214.01452

>  <ALogP>
2.5644

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02222

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOCWBQIWHWIRGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(Cl)C=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2

>  <Precursor_InChIKey>
LOCWBQIWHWIRGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0039

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9904 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.8432 2.799 0.0 0
M  V30 17 C 10.5932 1.4999 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 C 6.4952 4.5 0.0 0
M  V30 20 C 6.4952 6.0 0.0 0
M  V30 21 C 5.1961 6.75 0.0 0
M  V30 22 C 7.7942 6.75 0.0 0
M  V30 23 C 5.1961 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIbeDISUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwp

>  <Molecule Name>
BTM02223

>  <Molecule Name 2>
BTM02223

>  <InChI>
InChI=1S/C16H30O7/c1-5-9(2)7-6-8-16(3,4)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h9-13,15,17-19H,5-8H2,1-4H3,(H,20,21)

>  <InChiKey>
OMLIMTBATMKTFI-UHFFFAOYSA-N

>  <SMILES>
CCC(CCCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-1.391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02223

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRFXXJKURVTLSY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(CCCC(C)(O)C)C

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-5-9(2)7-6-8-10(3,4)11/h9,11H,5-8H2,1-4H3

>  <Precursor_InChIKey>
WRFXXJKURVTLSY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 N 10.3923 1.5 0.0 0
M  V30 12 O 5.1961 -1.4999 0.0 0
M  V30 13 O 4.3301 0.0 0.0 0
M  V30 14 O 11.2583 1.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 10.3923 2.5 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 11.2583 3.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 3.4641 -1.5 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 O 12.1243 2.5 0.0 0
M  V30 24 O 11.2583 4.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 2.598 -2.0 0.0 0
M  V30 27 N 13.8564 -1.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 2.598 -3.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 O 14.7224 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AH@JEEiMCKFngo`@cIDeDeEEMleDhdhUhjjjYfjjfjjZ@@@ !BbGwW_Xc|u?rH_Wx@uwvH?M_|bOq~O}_|_`BH_Wx@uwvH?Hc|u?q~Oxa}bGu~@M]}uwu~Ox`BupKW@gx@bGwW_P

>  <Molecule Name>
BTM02224

>  <Molecule Name 2>
BTM02224

>  <InChI>
InChI=1S/C21H37N3O8S/c1-3-5-7-14(6-4-2)32-19(28)10-11-33-13-16(20(29)23-12-18(26)27)24-17(25)9-8-15(22)21(30)31/h14-16H,3-13,22H2,1-2H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
QQCJREGJKSPANC-UHFFFAOYSA-N

>  <SMILES>
O=C(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC(CCC)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O8S

>  <Major_Isotope_Mass>
491.230136

>  <ALogP>
-4.0986

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02224

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJRVDOPVQJSPRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C=C)OC(CCC)CCCC

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

>  <Precursor_InChIKey>
IJRVDOPVQJSPRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 0.866 1.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 O 4.3301 0.9999 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 4.3301 -3.0 0.0 0
M  V30 18 C 5.1961 -1.5 0.0 0
M  V30 19 O 6.0621 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O 3.4641 -3.5 0.0 0
M  V30 22 O 5.1961 -3.5 0.0 0
M  V30 23 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 14 18
M  V30 24 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HiprRuZdrs\lk[sZOlmSTEPUCT@@@ !B_`CW_@`BMsu~@Hb}?g?W@gz?BOpwoWx@mwvHoXb}_c?W@c\BB@HHoS^}u{t

>  <Molecule Name>
BTM02225

>  <Molecule Name 2>
BTM02225

>  <InChI>
InChI=1S/C14H14O9/c15-7(6-4-2-1-3-5-6)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h1-5,8-11,14,16-18H,(H,19,20)

>  <InChiKey>
HDLLGOJYWQRKBO-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=CC=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14O9

>  <Major_Isotope_Mass>
326.063782

>  <ALogP>
-0.482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02225

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=CC=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

>  <Precursor_InChIKey>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 4.3301 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@DBewHheEhhd[]jZA`@@@ !B_`BH?M_|bKu~@M^}bOsW?Gx?_`BHo]^}u{u~Op

>  <Molecule Name>
BTM02226

>  <Molecule Name 2>
BTM02226

>  <InChI>
InChI=1S/C10H9NO4/c12-8(13)6-11-10(15)9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)(H,12,13)

>  <InChiKey>
WZACQIDUBHAWGX-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=CC=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9NO4

>  <Major_Isotope_Mass>
207.053158

>  <ALogP>
0.4836

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02226

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=CC=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)

>  <Precursor_InChIKey>
FAQJJMHZNSSFSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0316

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 O 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 O 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 O 6.0621 3.0 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 C 0.866 0.9999 0.0 0
M  V30 17 C 2.598 3.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 2.598 4.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkIMrsZ}jbTuUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}Mst

>  <Molecule Name>
BTM02227

>  <Molecule Name 2>
BTM02227

>  <InChI>
InChI=1S/C13H24O7/c1-3-5-7(6-4-2)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)

>  <InChiKey>
JJDQHTIPSLPPSC-UHFFFAOYSA-N

>  <SMILES>
C(CCC)(CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-3.2048

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02227

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YVBCULSIZWMTFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC)(CCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
YVBCULSIZWMTFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 3.9641 0.6339 0.0 0
M  V30 3 O 2.9641 2.366 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPzIIKUUT@@ !BWrfUDHc|_c}~@Hc|u?rH_]]}bOsW?@

>  <Molecule Name>
BTM02228

>  <Molecule Name 2>
BTM02228

>  <InChI>
InChI=1S/C7H16O4S/c1-3-5-7(6-4-2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

>  <InChiKey>
OXRNUVLSQFDCAE-UHFFFAOYSA-N

>  <SMILES>
C(CCC)(CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O4S

>  <Major_Isotope_Mass>
196.07693

>  <ALogP>
-1.6089

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02228

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YVBCULSIZWMTFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC)(CCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
YVBCULSIZWMTFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 O 8.6602 2.5 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 O 11.2583 -2.0 0.0 0
M  V30 15 N 9.5262 -2.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 12.1243 -1.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 9.5262 -3.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 8.6602 -3.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 7.7942 -3.0 0.0 0
M  V30 26 O 8.6602 -4.5 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 N 14.7224 1.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 O 15.5884 -1.5 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\NH@AGMeK@aigo`@cIEDdhdeLieddheChjjjfffjjZjZ@@@ !BupJH@gx@uwvH_]_|upJH@gx?_`CW_Xa}uwvH_]\B_c~H@gx?uwvH_Xa}u?rH?Hc|_c?W_Wx@bGwW@gx?b@KW_P

>  <Molecule Name>
BTM02229

>  <Molecule Name 2>
BTM02229

>  <InChI>
InChI=1S/C22H39N3O7S/c1-2-3-4-5-6-7-8-9-16(12-13-26)33-15-18(21(30)24-14-20(28)29)25-19(27)11-10-17(23)22(31)32/h13,16-18H,2-12,14-15,23H2,1H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
UWPRXOCKUNBUPD-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H39N3O7S

>  <Major_Isotope_Mass>
489.250872

>  <ALogP>
-5.1268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02229

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSNZFFBDIMUILS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3

>  <Precursor_InChIKey>
SSNZFFBDIMUILS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 C 14.7224 0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 13.8564 1.5 0.0 0
M  V30 9 C 15.5884 1.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 C 16.4544 0.9999 0.0 0
M  V30 13 O 15.5884 2.5 0.0 0
M  V30 14 O 11.2583 1.0 0.0 0
M  V30 15 O 10.3923 -0.5 0.0 0
M  V30 16 O 17.3205 -1.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 O 17.3205 1.4999 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@J@L\MYw`q@DYHhdheLhhcTddddaZjjjjYjjjjj@@ !Bb@KW@gx@bKwWoXc|_c~H?M\B_`BHoXb}_`CWo]_|bOrH@m_|u{wW@m^}upKWo]\Bu{wW?M^}upKWoP

>  <Molecule Name>
BTM02230

>  <Molecule Name 2>
BTM02230

>  <InChI>
InChI=1S/C21H38O8S/c1-2-3-4-5-6-7-8-9-10-11-13-28-15(22)12-14-30-21-18(25)16(23)17(24)19(29-21)20(26)27/h16-19,21,23-25H,2-14H2,1H3,(H,26,27)

>  <InChiKey>
IMMMZAOCLGKHDQ-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCCCCCCCCCC)CCSC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H38O8S

>  <Major_Isotope_Mass>
450.228739

>  <ALogP>
-4.2221

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02230

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARNIBHATWCFIIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCCCCCCCCCC)CCS

>  <Precursor_InChI>
InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3

>  <Precursor_InChIKey>
ARNIBHATWCFIIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.1966

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 S 13.8564 -0.5 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 16.4544 0.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 N 17.3205 -0.5 0.0 0
M  V30 8 C 16.4544 1.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0
M  V30 11 O 15.5884 1.5 0.0 0
M  V30 12 N 17.3205 1.5 0.0 0
M  V30 13 O 11.2583 1.0 0.0 0
M  V30 14 O 10.3923 -0.5 0.0 0
M  V30 15 O 18.1865 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 C 17.3205 2.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 C 18.1865 3.0 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 20.7846 -0.5 0.0 0
M  V30 23 O 19.0525 2.5 0.0 0
M  V30 24 O 18.1865 4.0 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 N 20.7846 -1.4999 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 O 22.5166 -0.5 0.0 0
M  V30 30 O 21.6506 0.9999 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efZ\AD@FMIeCKGFnck`@b@HrQIJIJJJ[YIJIPzHiIIUUULsUUMUMUUP@@ !BuwvH_]\Bb@KW_Xa}_`CW@h`Bb@KW@gx@uwu~@Ha}uwwW?Hc|upKW_Xa}_`CW_]_|_c~H?M]}_`BH_]\BuwwW@m]}u?sW_]\Buwt

>  <Molecule Name>
BTM02231

>  <Molecule Name 2>
BTM02231

>  <InChI>
InChI=1S/C25H45N3O8S2/c1-2-3-4-5-6-7-8-9-10-11-15-36-23(32)14-16-37-38-18-20(24(33)27-17-22(30)31)28-21(29)13-12-19(26)25(34)35/h19-20H,2-18,26H2,1H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)

>  <InChiKey>
TWGDUBYRYPAERL-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCCCCCCCCCC)CCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H45N3O8S2

>  <Major_Isotope_Mass>
579.264807

>  <ALogP>
-4.9373

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02231

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARNIBHATWCFIIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCCCCCCCCCC)CCS

>  <Precursor_InChI>
InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3

>  <Precursor_InChIKey>
ARNIBHATWCFIIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.1966

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 11.2583 1.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesqr@FZ[aSbuGL@QdbRTRTTTuRTTljjjZfjfi`@@ !BuwvH_]_|bOsW_Xa}_`CW?Hc|b@KW@m]}_`A~@Ha}_`BH?M\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM02232

>  <Molecule Name 2>
BTM02232

>  <InChI>
InChI=1S/C15H27N3O7S/c1-9(2)6-25-8-26-7-11(14(22)17-5-13(20)21)18-12(19)4-3-10(16)15(23)24/h9-11H,3-8,16H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
YMJPXFDTVNWMLJ-UHFFFAOYSA-N

>  <SMILES>
O(CC(C)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27N3O7S

>  <Major_Isotope_Mass>
393.156971

>  <ALogP>
-2.2302

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02232

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRRBNCDKPVHUNU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(C)C)CCl

>  <Precursor_InChI>
InChI=1S/C5H11ClO/c1-5(2)3-7-4-6/h5H,3-4H2,1-2H3

>  <Precursor_InChIKey>
RRRBNCDKPVHUNU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0498

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVk^R[efu~uDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|Mst

>  <Molecule Name>
BTM02233

>  <Molecule Name 2>
BTM02233

>  <InChI>
InChI=1S/C12H22O8/c1-2-3-4-6(13)5-19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12-16H,2-5H2,1H3,(H,17,18)

>  <InChiKey>
HWQHLLGGHCZDOV-UHFFFAOYSA-N

>  <SMILES>
CCCCC(O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-3.4168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02233

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

>  <Precursor_InChIKey>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.4999 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4951 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 6.4951 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 9.0932 1.5 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 3.8971 4.5 0.0 0
M  V30 20 C 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkAR[efu{]Dijjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwsW_C\}uwp

>  <Molecule Name>
BTM02234

>  <Molecule Name 2>
BTM02234

>  <InChI>
InChI=1S/C12H22O8/c1-2-3-4-6(5-13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12-16H,2-5H2,1H3,(H,17,18)

>  <InChiKey>
BIPDNMCVBJOGMX-UHFFFAOYSA-N

>  <SMILES>
CCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-3.4168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02234

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

>  <Precursor_InChIKey>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBx@cIICeLdmUUTLP@ !BmGos^x`BupJH_X`B_`BH_Xc|bGvH@`

>  <Molecule Name>
BTM02235

>  <Molecule Name 2>
BTM02235

>  <InChI>
InChI=1S/C6H14O5S/c1-2-3-4-6(7)5-11-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)

>  <InChiKey>
MHIDYFRXBMOKBI-UHFFFAOYSA-N

>  <SMILES>
CCCCC(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-1.8209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02235

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

>  <Precursor_InChIKey>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBD@cIIChedmUUTUP@ !B|wbt^Ha}uwvH?Gx@bGwW?Hc|bGvH?@

>  <Molecule Name>
BTM02236

>  <Molecule Name 2>
BTM02236

>  <InChI>
InChI=1S/C6H14O5S/c1-2-3-4-6(5-7)11-12(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)

>  <InChiKey>
ZCYAMZOMVHGMEJ-UHFFFAOYSA-N

>  <SMILES>
CCCCC(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-1.8209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02236

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

>  <Precursor_InChIKey>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9904 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 C 15.5884 -0.75 0.0 0
M  V30 7 C 15.0394 1.299 0.0 0
M  V30 8 C 13.5394 1.299 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 15.5884 -2.25 0.0 0
M  V30 12 C 16.8875 0.0 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 10.3923 2.25 0.0 0
M  V30 16 C 16.8875 -3.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 O 6.4952 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 10.3923 3.75 0.0 0
M  V30 21 C 18.1865 -2.25 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 11.6913 4.5 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 12.9904 3.75 0.0 0
M  V30 26 O 11.6913 6.0 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopr@ANWZHygn@HrQIRJJEQISHkJJVAKUUTDpMESTp@@ !Bo]\@_c}~@hb}ur?JEd@@_kvHOw{|upJHOwxBbKwWo]^}b@A~oXc|upJH@h`@_`A~oXc|u?rHoX`@_`

>  <Molecule Name>
BTM02237

>  <Molecule Name 2>
BTM02237

>  <InChI>
InChI=1S/C20H29N3O6S/c1-20(2,13-6-4-3-5-7-13)12-30-11-15(18(27)22-10-17(25)26)23-16(24)9-8-14(21)19(28)29/h3-7,14-15H,8-12,21H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
HFPSFDFNYOZSLJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H29N3O6S

>  <Major_Isotope_Mass>
439.177707

>  <ALogP>
-0.0661

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02237

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DNXXUUPUQXSUFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)C(CCl)(C)C

>  <Precursor_InChI>
InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

>  <Precursor_InChIKey>
DNXXUUPUQXSUFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0705

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 8.6602 2.4999 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 O 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 0.866 -2.0 0.0 0
M  V30 23 C 11.2583 0.9999 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 O 9.5262 3.9999 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 O 12.1243 1.4999 0.0 0
M  V30 28 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAH@@HE{HykvdrrrkmkK_JkEzuAPTMUUTtPHVP !B_c~H_]^}bOsW?Gx?bGu~@M^}u{vH@m_|_c~H_[^}_hA~O}\BbOrw?Ha}u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM02238

>  <Molecule Name 2>
BTM02238

>  <InChI>
InChI=1S/C19H24O9/c1-2-3-4-7-10-26-18(25)11-8-5-6-9-12(11)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h3-6,8-9,13-16,19-22H,2,7,10H2,1H3,(H,23,24)/b4-3-

>  <InChiKey>
BZHPQHGNSDBNLE-ARJAWSKDSA-N

>  <SMILES>
C=1C(=C(C=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)OCC/C=C\CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O9

>  <Major_Isotope_Mass>
396.142032

>  <ALogP>
-0.5225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02238

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEPWIPZLLIOZLU-ARJAWSKDSA-N

>  <Precursor_SMILE>
C=1C(=C(C=CC1)O)C(=O)OCC/C=C\CC

>  <Precursor_InChI>
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-

>  <Precursor_InChIKey>
IEPWIPZLLIOZLU-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
220.1099

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkYEMDhidmIhTaJKUjjjjj@B@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snC\}MKcJxM?I|{csnM?I

>  <Molecule Name>
BTM02239

>  <Molecule Name 2>
BTM02239

>  <InChI>
InChI=1S/C15H20O7/c1-15(2,8-6-4-3-5-7-8)22-14-11(18)9(16)10(17)12(21-14)13(19)20/h3-7,9-12,14,16-18H,1-2H3,(H,19,20)

>  <InChiKey>
IDKZSYGHWZFFSU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)C(OC2OC(C(O)=O)C(C(C2O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
0.1633

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02239

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDCFWIDZNLCTMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)C(O)(C)C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

>  <Precursor_InChIKey>
BDCFWIDZNLCTMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 N -0.1045 -1.4945 0.0 0
M  V30 16 N -0.9135 -0.0932 0.0 0
M  V30 17 C -1.0826 -1.7024 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.1214 0.8848 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 9 11
M  V30 20 2 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flepp@IN|AANZldwKMkvpeAbuUUUMUH@@ !BaDnYgvCjqlBDRvCjfY}`zl[@aDnDRvCjXNjXD~k`fBp@_aLX

>  <Molecule Name>
BTM02240

>  <Molecule Name 2>
BTM02240

>  <InChI>
InChI=1S/C10H15N3O6/c1-13-3-2-11-10(13)12-8-6(16)4(14)5(15)7(19-8)9(17)18/h2-8,14-16H,1H3,(H,11,12)(H,17,18)

>  <InChiKey>
NKEMRODBUVIWKD-UHFFFAOYSA-N

>  <SMILES>
N1(C(=NC=C1)NC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15N3O6

>  <Major_Isotope_Mass>
273.096085

>  <ALogP>
-1.7797

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02240

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NQCJWEXYVVFKBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(=NC=C1)N)C

>  <Precursor_InChI>
InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)

>  <Precursor_InChIKey>
NQCJWEXYVVFKBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
97.06399

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.5154 1.5046 0.0 0
M  V30 2 O 5.7631 2.8077 0.0 0
M  V30 3 O 5.0108 1.5046 0.0 0
M  V30 4 N 7.8185 2.257 0.0 0 VAL=4
M  V30 5 C 6.5154 0.0 0.0 0
M  V30 6 C 9.1216 1.5046 0.0 0
M  V30 7 C 7.8185 3.7617 0.0 0
M  V30 8 C 5.2123 -0.7523 0.0 0
M  V30 9 C 7.8185 -0.7523 0.0 0
M  V30 10 N 9.5362 -0.0194 0.0 0
M  V30 11 N 10.4962 2.1166 0.0 0
M  V30 12 O 6.5154 4.514 0.0 0
M  V30 13 C 9.1216 4.514 0.0 0
M  V30 14 O 3.9092 0.0 0.0 0
M  V30 15 C 5.2123 -2.257 0.0 0
M  V30 16 C 7.8185 -2.257 0.0 0
M  V30 17 C 8.9512 -0.0195 0.0 0
M  V30 18 N 10.7507 -0.3045 0.0 0
M  V30 19 C 11.503 0.9984 0.0 0
M  V30 20 C 6.5154 6.0187 0.0 0
M  V30 21 O 10.4247 3.7617 0.0 0
M  V30 22 C 9.1216 6.0187 0.0 0
M  V30 23 C 2.6061 -0.7523 0.0 0
M  V30 24 C 6.5154 -3.0093 0.0 0
M  V30 25 F 8.3189 1.2158 0.0 0
M  V30 26 F 10.4247 0.7523 0.0 0
M  V30 27 F 9.8739 -1.303 0.0 0
M  V30 28 C 11.503 -1.6076 0.0 0
M  V30 29 C 13.0077 0.9984 0.0 0
M  V30 30 C 5.2123 6.771 0.0 0
M  V30 31 C 7.8185 6.771 0.0 0
M  V30 32 O 10.4247 6.771 0.0 0
M  V30 33 C 2.6061 -2.257 0.0 0
M  V30 34 O 10.7507 -2.9107 0.0 0
M  V30 35 N 13.0077 -1.6076 0.0 0
M  V30 36 O 13.76 2.3015 0.0 0
M  V30 37 C 13.76 -0.3045 0.0 0
M  V30 38 O 3.9092 6.0187 0.0 0
M  V30 39 O 5.2123 8.2757 0.0 0
M  V30 40 O 7.8185 8.2757 0.0 0
M  V30 41 F 3.9092 -3.0093 0.0 0
M  V30 42 F 1.303 -3.0093 0.0 0
M  V30 43 C 11.503 -4.2138 0.0 0
M  V30 44 C 13.0077 3.6046 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23
M  V30 23 2 15 24
M  V30 24 1 17 25
M  V30 25 1 17 26
M  V30 26 1 17 27
M  V30 27 1 18 28
M  V30 28 1 19 29
M  V30 29 1 20 30
M  V30 30 1 20 31
M  V30 31 1 22 32
M  V30 32 1 23 33
M  V30 33 1 28 34
M  V30 34 2 28 35
M  V30 35 1 29 36
M  V30 36 2 29 37
M  V30 37 2 30 38
M  V30 38 1 30 39
M  V30 39 1 31 40
M  V30 40 1 33 41
M  V30 41 1 33 42
M  V30 42 1 34 43
M  V30 43 1 36 44
M  V30 44 1 16 24
M  V30 45 1 18 19
M  V30 46 1 22 31
M  V30 47 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZMF@LIEHdXDMKBoh\ZV^P@`ZPfdEi@VPedLddLTTTTTRRbVdRTr\TTVbwgTRUSrIJuPMTEMTUUUSKUTU@@@ !BR{J}DsPGnlRx_oUK~KZ}KJHLhcO{_kIK?ANzqKkDn?EDNTPF}Tnx_oUKqKj}KOf[n{Y~nERrUOW{_kIKldlV@GzxUOU~~uRr}USuR?UKqKhS?ERrUOT

>  <Molecule Name>
BTM02241

>  <Molecule Name 2>
BTM02241

>  <InChI>
InChI=1S/C22H23F5N5O11S/c1-40-10-6-28-21(41-2)31-17(10)29-20(30-31)32(18-14(35)12(33)13(34)15(43-18)19(36)37)44(38,39)16-8(22(25,26)27)4-3-5-9(16)42-7-11(23)24/h3-6,11-15,18,32-35H,7H2,1-2H3,(H,36,37)

>  <InChiKey>
PAJXSURJTFVVER-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C=CC1)C(F)(F)F)S(=O)(=O)[NH](C2=NN3C(=NC=C(C3=N2)OC)OC)C4OC(C(O)C(O)C4O)C(O)=O)OCC(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23F5N5O11S

>  <Major_Isotope_Mass>
660.103494

>  <ALogP>
0.5267

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02241

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C=CC1)C(F)(F)F)S(=O)(=O)NC2=NN3C(=NC=C(C3=N2)OC)OC)OCC(F)F

>  <Precursor_InChI>
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
483.0635

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 2.25 0.0 0
M  V30 2 O 14.0885 2.25 0.0 0
M  V30 3 O 14.8385 0.9509 0.0 0
M  V30 4 N 15.5884 3.75 0.0 0
M  V30 5 C 16.8875 1.5 0.0 0
M  V30 6 C 14.2894 4.5 0.0 0
M  V30 7 C 16.8875 0.0 0.0 0
M  V30 8 C 18.1865 2.25 0.0 0
M  V30 9 N 14.1326 5.9917 0.0 0
M  V30 10 N 12.9191 3.8898 0.0 0
M  V30 11 O 15.5884 -0.75 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 19.4855 1.5 0.0 0
M  V30 14 C 18.1865 3.75 0.0 0
M  V30 15 N 12.6654 6.3036 0.0 0
M  V30 16 C 11.9154 5.0046 0.0 0
M  V30 17 C 15.5884 -2.25 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 F 16.6865 3.75 0.0 0
M  V30 20 F 18.1865 5.25 0.0 0
M  V30 21 F 19.6865 3.75 0.0 0
M  V30 22 C 11.9154 7.6026 0.0 0
M  V30 23 C 10.4154 5.0046 0.0 0
M  V30 24 C 14.2894 -3.0 0.0 0
M  V30 25 O 12.6654 8.9017 0.0 0
M  V30 26 N 10.4154 7.6026 0.0 0
M  V30 27 O 9.6654 3.7055 0.0 0
M  V30 28 C 9.6654 6.3036 0.0 0
M  V30 29 S 14.2894 -4.5 0.0 0
M  V30 30 F 12.9903 -2.25 0.0 0
M  V30 31 C 11.9154 10.2007 0.0 0
M  V30 32 C 10.4154 2.4065 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 C 12.9903 -6.75 0.0 0
M  V30 35 N 11.6913 -7.5 0.0 0
M  V30 36 C 14.2894 -7.5 0.0 0
M  V30 37 C 11.6913 -9.0 0.0 0
M  V30 38 O 14.2894 -9.0 0.0 0
M  V30 39 N 15.5884 -6.75 0.0 0
M  V30 40 O 12.9903 -9.75 0.0 0
M  V30 41 C 10.3923 -9.75 0.0 0
M  V30 42 C 16.8875 -7.5 0.0 0
M  V30 43 C 10.3923 -11.25 0.0 0
M  V30 44 C 18.1865 -6.75 0.0 0
M  V30 45 C 9.0932 -12.0 0.0 0
M  V30 46 O 18.1865 -5.25 0.0 0
M  V30 47 O 19.4855 -7.5 0.0 0
M  V30 48 N 7.7942 -11.25 0.0 0
M  V30 49 C 9.0932 -13.5 0.0 0
M  V30 50 O 10.3923 -14.25 0.0 0
M  V30 51 O 7.7942 -14.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 22 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 45 49
M  V30 49 2 49 50
M  V30 50 1 49 51
M  V30 51 1 13 18
M  V30 52 1 15 16
M  V30 53 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elzqMF@LAIGIdV_XDEAej^[WXtp@aJPrdBi@xHndLddJbbbbRVdRSbbbvjbTTvRTTlLb\|fvVhF`ibjjYjjjYjijXh@@ !BJT@Pr`KWOwx@_kwWoX`lfBsG?M\?_c}~?Ha`iVCjo]^}b@A~Ed@orhc|bKt?_gx@bKu~Ox`Bo]]}bH`BbKt?_kwWOw{|uwvH@Gz}upJHOwx?_gvHo]\?_osWOwz}uwvH@h`?_`

>  <Molecule Name>
BTM02242

>  <Molecule Name 2>
BTM02242

>  <InChI>
InChI=1S/C26H30F4N8O11S2/c1-47-16-8-33-25(48-2)38-21(16)35-24(36-38)37-51(45,46)20-12(26(28,29)30)4-3-5-15(20)49-10-17(27)50-11-14(22(42)32-9-19(40)41)34-18(39)7-6-13(31)23(43)44/h3-5,8,13-14,17H,6-7,9-11,31H2,1-2H3,(H,32,42)(H,34,39)(H,36,37)(H,40,41)(H,43,44)

>  <InChiKey>
RKLRCBQFMLLQGV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C=CC1)C(F)(F)F)S(=O)(=O)NC2=NN3C(=NC=C(C3=N2)OC)OC)OCC(F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30F4N8O11S2

>  <Major_Isotope_Mass>
770.141159

>  <ALogP>
-0.4243

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02242

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C=CC1)C(F)(F)F)S(=O)(=O)NC2=NN3C(=NC=C(C3=N2)OC)OC)OCC(F)F

>  <Precursor_InChI>
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
SYJGKVOENHZYMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
483.0635

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.3843 -5.7469 0.0 0
M  V30 2 C 5.4888 -4.7523 0.0 0
M  V30 3 O 6.4024 -4.3456 0.0 0
M  V30 4 C 4.6798 -4.1646 0.0 0
M  V30 5 O 4.7843 -3.17 0.0 0
M  V30 6 C 3.7663 -4.5713 0.0 0
M  V30 7 C 3.9753 -2.5823 0.0 0
M  V30 8 O 3.6617 -5.5658 0.0 0
M  V30 9 C 2.9573 -3.9835 0.0 0
M  V30 10 O 4.0799 -1.5877 0.0 0
M  V30 11 C 3.0618 -2.989 0.0 0
M  V30 12 O 2.0437 -4.3903 0.0 0
M  V30 13 C 3.2708 -1.0 0.0 0 CFG=2
M  V30 14 O 2.2528 -2.4012 0.0 0
M  V30 15 C 2.3198 -1.309 0.0 0 CFG=1
M  V30 16 C 3.2708 0.0 0.0 0
M  V30 17 C 3.1144 -1.9876 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0 CFG=2
M  V30 19 C 1.3253 -1.4135 0.0 0
M  V30 20 C 2.3198 0.309 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 18 15
M  V30 18 1 15 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkYEMDhidmIhlXITTqruUUUUUUUXLgRJ@@ !BK_vFLplNv_Pm?XovacNKCmgtK_tm?QI|Bp{lJfOJxotc@C{ToeQ~UFOJkBh

>  <Molecule Name>
BTM02243

>  <Molecule Name 2>
BTM02243

>  <InChI>
InChI=1S/C16H26O7/c1-7(2)16-5-4-15(3,8(16)6-16)23-14-11(19)9(17)10(18)12(22-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t8-,9?,10?,11?,12?,14?,15-,16-/m0/s1

>  <InChiKey>
NLBJYDSGXJNIPV-IWTSKGJPSA-N

>  <SMILES>
CC(C)[C@@]12CC[C@](C)(OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]1C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-1.1424

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02243

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KXSDPILWMGFJMM-GUBZILKMSA-N

>  <Precursor_SMILE>
CC(C)[C@@]12CC[C@](C)(O)[C@@H]1C2

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1

>  <Precursor_InChIKey>
KXSDPILWMGFJMM-GUBZILKMSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 2.598 -0.9999 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ}ZISUUUUUT@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_U|VUR}~O?M{

>  <Molecule Name>
BTM02244

>  <Molecule Name 2>
BTM02244

>  <InChI>
InChI=1S/C12H22O7/c1-4-12(3,5-2)19-11-8(15)6(13)7(14)9(18-11)10(16)17/h6-9,11,13-15H,4-5H2,1-3H3,(H,16,17)

>  <InChiKey>
RTOSYMOJDXVKHJ-UHFFFAOYSA-N

>  <SMILES>
CCC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-2.4238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02244

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRDAATYAJDYRNW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(O)(C)CC

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

>  <Precursor_InChIKey>
FRDAATYAJDYRNW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 7.7942 3.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 8.6602 2.5 0.0 0
M  V30 20 O 7.7942 4.0 0.0 0
M  V30 21 N 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Ir@B\tWBcIrwh@cIEEeLhildhiYSUTsUSTp@@ !Bb@KW@gx@bGwW_Xc|u?q~O}]}uwvH_Wx?upI~O}]}bKwW@h`B_c}~@M]}_c?W?@

>  <Molecule Name>
BTM02245

>  <Molecule Name 2>
BTM02245

>  <InChI>
InChI=1S/C12H20N4O7S/c1-14-12(23)24-5-7(10(20)15-4-9(18)19)16-8(17)3-2-6(13)11(21)22/h6-7H,2-5,13H2,1H3,(H,14,23)(H,15,20)(H,16,17)(H,18,19)(H,21,22)

>  <InChiKey>
ROWIKVIWEBGFSY-UHFFFAOYSA-N

>  <SMILES>
C(NC)(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20N4O7S

>  <Major_Isotope_Mass>
364.10527

>  <ALogP>
-2.6802

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02245

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAMGRBXTJNITHG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=NC)=O

>  <Precursor_InChI>
InChI=1S/C2H3NO/c1-3-2-4/h1H3

>  <Precursor_InChIKey>
HAMGRBXTJNITHG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
57.02146

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 1.5 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 N 1.299 0.0 0.0 0 CHG=1
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 2.049 1.299 0.0 0
M  V30 11 C 0.549 1.299 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -1.299 -4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.75 0.0 0
M  V30 22 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm`HDN@Qir\ekr\bbRrdTJbfTWhmSUUUUMP@@ !BbOrH_Wx@_c?W?Ha}_c~H_YToWqZH?Gx?bGwW_Xa}bOq~Owx?_`BHoXa}

>  <Molecule Name>
BTM02246

>  <Molecule Name 2>
BTM02246

>  <InChI>
InChI=1S/C13H21NO8/c1-4-7(15)21-6-5-14(2,3)12-10(18)8(16)9(17)11(22-12)13(19)20/h4,8-12,16-18H,1,5-6H2,2-3H3/p+1

>  <InChiKey>
OQUJTKCGSRZIGG-UHFFFAOYSA-O

>  <SMILES>
C(=O)(C=C)OCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22NO8

>  <Major_Isotope_Mass>
320.134542

>  <ALogP>
-2.6573

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02246

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPBJAVGHACCNRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C=C)OCCN(C)C

>  <Precursor_InChI>
InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3

>  <Precursor_InChIKey>
DPBJAVGHACCNRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0946

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 13.8564 -0.5 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -1.5 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwHJ@JJzNVcVjt}pAFRIJIJJJ[YIJIPsRjjfYjjfji`@@ !BuwvH_]\Bb@KW_Wx@bGwW@h`BupI~Ox`B_`CW_Wx@bGwW@m\Bb@KW_]]}_`BH_Wx?upJH@gx?_`CW_P

>  <Molecule Name>
BTM02247

>  <Molecule Name 2>
BTM02247

>  <InChI>
InChI=1S/C17H30N4O8S/c1-21(2)6-7-29-15(25)5-8-30-10-12(16(26)19-9-14(23)24)20-13(22)4-3-11(18)17(27)28/h11-12H,3-10,18H2,1-2H3,(H,19,26)(H,20,22)(H,23,24)(H,27,28)

>  <InChiKey>
ONWNCLSFCSGSKP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OCCN(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30N4O8S

>  <Major_Isotope_Mass>
450.178435

>  <ALogP>
-2.4698

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02247

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPBJAVGHACCNRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C=C)OCCN(C)C

>  <Precursor_InChI>
InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3

>  <Precursor_InChIKey>
DPBJAVGHACCNRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0946

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4393 -0.5052 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3569 -0.0496 0.0 0
M  V30 16 C -3.5436 -1.909 0.0 0
M  V30 17 C -5.2174 -0.6056 0.0 0
M  V30 18 C -4.2895 -1.2429 0.0 0
M  V30 19 C -4.2097 -2.6549 0.0 0
M  V30 20 C -4.9556 -1.9888 0.0 0
M  V30 21 C -6.1102 -0.1983 0.0 0
M  V30 22 C -3.9038 -0.4074 0.0 0
M  V30 23 C -4.7668 -0.4562 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}lsBUGJ\mUUUUMUUP@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}Mwpw_Gx@M{u~@IVowqX

>  <Molecule Name>
BTM02248

>  <Molecule Name 2>
BTM02248

>  <InChI>
InChI=1S/C16H24O7/c1-6-4-9(8-5-7(6)16(8,2)3)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4,7-13,15,17-19H,5H2,1-3H3,(H,20,21)

>  <InChiKey>
FMTSQRPIDUAOHM-UHFFFAOYSA-N

>  <SMILES>
C12C(C(C(C=C1C)OC3OC(C(O)=O)C(C(C3O)O)O)C2)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
-0.7016

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02248

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WONIGEXYPVIKFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(C(C(C=C1C)O)C2)(C)C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3

>  <Precursor_InChIKey>
WONIGEXYPVIKFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0247 -0.5052 0.0 0
M  V30 7 C -0.8928 -0.0496 0.0 0
M  V30 8 C -0.0795 -1.909 0.0 0
M  V30 9 C -1.7533 -0.6056 0.0 0
M  V30 10 C -0.8254 -1.2429 0.0 0
M  V30 11 C -0.7456 -2.6549 0.0 0
M  V30 12 C -1.4915 -1.9888 0.0 0
M  V30 13 C -2.6461 -0.1983 0.0 0
M  V30 14 C -0.4397 -0.4074 0.0 0
M  V30 15 C -1.3027 -0.4562 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 12
M  V30 16 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatRbbdmJtmUMUU@@@ !B|wbt^M^}bGwW?Gx@uwwW@m\B_`CW_Wx@eR}_E`

>  <Molecule Name>
BTM02249

>  <Molecule Name 2>
BTM02249

>  <InChI>
InChI=1S/C10H16O4S/c1-6-4-9(14-15(11,12)13)8-5-7(6)10(8,2)3/h4,7-9H,5H2,1-3H3,(H,11,12,13)

>  <InChiKey>
QXLMNBXUTXSWDT-UHFFFAOYSA-N

>  <SMILES>
C12C(C(C(C=C1C)OS(O)(=O)=O)C2)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O4S

>  <Major_Isotope_Mass>
232.07693

>  <ALogP>
0.8943

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02249

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WONIGEXYPVIKFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(C(C(C=C1C)O)C2)(C)C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3

>  <Precursor_InChIKey>
WONIGEXYPVIKFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -2.2814 -0.2602 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C -2.3859 -1.2547 0.0 0
M  V30 21 C -3.1949 0.1465 0.0 0
M  V30 22 C -3.364 -1.4626 0.0 0
M  V30 23 C -3.864 -0.5966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 1 19 20
M  V30 26 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnkAp@@HIrVkYEMDhidmMDhTITTisUkUUUUUUUT`@@ !B_a|hWQ_]EtI~Gu_]JEtWOQ^B_a~~Gq_]E}tW`gx_E}tM_q_]_a?Ofl|eXx\

>  <Molecule Name>
BTM02250

>  <Molecule Name 2>
BTM02250

>  <InChI>
InChI=1S/C16H22O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-14,16-19H,3-5H2,(H,20,21)

>  <InChiKey>
CIUJGRJQWVORKR-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2CC1C3CC=CC23)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-2.2598

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02250

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIPPBUJQSIICJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC2CC1C3CC=CC23

>  <Precursor_InChI>
InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-11H,3-5H2

>  <Precursor_InChIKey>
HIPPBUJQSIICJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -2.2814 -0.2602 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 12 C -2.3859 -1.2547 0.0 0
M  V30 13 C -3.1949 0.1465 0.0 0
M  V30 14 C -3.364 -1.4626 0.0 0
M  V30 15 C -3.864 -0.5966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foQ@R@HHpP@QddatTRaTeJuYruUUUT`@@ !B}CnsNq^BJHHWwQ^B_a|WwPu?E}u~G|~ZsrUcap

>  <Molecule Name>
BTM02251

>  <Molecule Name 2>
BTM02251

>  <InChI>
InChI=1S/C10H14O4S/c11-15(12,13)14-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-10H,3-5H2,(H,11,12,13)

>  <InChiKey>
BZHPIBYVFRVNAC-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2CC1C3CC=CC23)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
-0.6639

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02251

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIPPBUJQSIICJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC2CC1C3CC=CC23

>  <Precursor_InChI>
InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h1-2,6-11H,3-5H2

>  <Precursor_InChIKey>
HIPPBUJQSIICJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
EPA_Consumer_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 3.0 0.0 0
M  V30 2 C 5.1961 2.5 0.0 0
M  V30 3 C 5.1961 1.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 2.598 -0.9999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 3.098 -0.1339 0.0 0
M  V30 16 C 3.4641 -1.4999 0.0 0
M  V30 17 C 2.098 -1.866 0.0 0
M  V30 18 N 0.866 0.9999 0.0 0
M  V30 19 O 0.866 -3.0 0.0 0
M  V30 20 C 0.0 -1.5 0.0 0
M  V30 21 N 0.057 1.5877 0.0 0
M  V30 22 C 1.675 1.5877 0.0 0
M  V30 23 C 0.0 -3.5 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 25 C -0.866 -2.0 0.0 0
M  V30 26 C 0.366 2.5388 0.0 0
M  V30 27 N 1.366 2.5388 0.0 0
M  V30 28 C 0.0 -4.5 0.0 0
M  V30 29 C -0.866 -3.0 0.0 0
M  V30 30 O -1.732 -1.5 0.0 0
M  V30 31 O 0.866 -5.0 0.0 0
M  V30 32 O -0.866 -5.0 0.0 0
M  V30 33 O -1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 7
M  V30 34 1 25 29
M  V30 35 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\\NH@HbeeDnkgo`PHcHhdldiDiDiXeDeLXjFAcieh@JjjjjjejZJ@@@ !BJDkDp?[PJLhhrgYpJLkDhrcJtEyf]wXpmG~HaWDOctDhrlvgLEzxW\[pPolRfHJGyLpp[lwGLE{Pwh}APomBAp

>  <Molecule Name>
BTM02252

>  <Molecule Name 2>
BTM02252

>  <InChI>
InChI=1S/C22H30ClN3O7/c1-21(2,3)22(10-26-12-24-11-25-26,9-8-13-4-6-14(23)7-5-13)33-20-17(29)15(27)16(28)18(32-20)19(30)31/h4-7,11-12,15-18,20,27-29H,8-10H2,1-3H3,(H,30,31)

>  <InChiKey>
GWXBXSPHRXSQLL-UHFFFAOYSA-N

>  <SMILES>
C(CC(C(C)(C)C)(OC1OC(C(O)=O)C(C(C1O)O)O)CN2N=CN=C2)C3=CC=C(C=C3)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30ClN3O7

>  <Major_Isotope_Mass>
483.177228

>  <ALogP>
1.5281

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02252

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXMNMQRDXWABCY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C(C)(C)C)(O)CN1N=CN=C1)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

>  <Precursor_InChIKey>
PXMNMQRDXWABCY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
307.1451

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ar@IZ\gIZ`bLbbbbjTRbfTSA^c@QEUUTtP@@ !B_`BH?M_|_`BH_Wx@u{wW?Gx@u?rwoWz@upJH?K_|u{u~`Gx@_c?W?M_|

>  <Molecule Name>
BTM02253

>  <Molecule Name 2>
BTM02253

>  <InChI>
InChI=1S/C14H17ClO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,1-2H3,(H,19,20)

>  <InChiKey>
FMLMRONCWGONGX-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC(=C(C(=C1)C)Cl)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17ClO7

>  <Major_Isotope_Mass>
332.066281

>  <ALogP>
1.5246

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02253

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC(=C(C(=C1)C)Cl)C

>  <Precursor_InChI>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

>  <Precursor_InChIKey>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.0341

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.6099 -6.7808 0.0 0
M  V30 2 C 2.6099 -5.274 0.0 0
M  V30 3 C 3.9149 -4.5205 0.0 0
M  V30 4 C 1.3049 -4.5205 0.0 0
M  V30 5 C 3.7362 -3.0732 0.0 0
M  V30 6 C 1.3049 -3.0137 0.0 0
M  V30 7 C 2.6099 -2.2602 0.0 0
M  V30 8 C 2.6099 -0.7534 0.0 0
M  V30 9 O 3.9149 0.0 0.0 0
M  V30 10 C 3.9149 -1.5068 0.0 0
M  V30 11 C 1.3049 0.0 0.0 0
M  V30 12 C 3.9149 1.5068 0.0 0
M  V30 13 C 5.2199 -0.7534 0.0 0
M  V30 14 C 4.2723 -2.8945 0.0 0
M  V30 15 N 0.0 -0.7534 0.0 0
M  V30 16 O 5.2199 2.2602 0.0 0
M  V30 17 C 2.6099 2.2602 0.0 0
M  V30 18 C 6.7267 -0.7534 0.0 0
M  V30 19 C 5.9733 0.5515 0.0 0
M  V30 20 N -1.3765 -0.1405 0.0 0
M  V30 21 C -0.1575 -2.252 0.0 0
M  V30 22 C 5.2199 3.7671 0.0 0
M  V30 23 O 1.3049 1.5068 0.0 0
M  V30 24 C 2.6099 3.7671 0.0 0
M  V30 25 C -2.3848 -1.2603 0.0 0
M  V30 26 N -1.6314 -2.5653 0.0 0
M  V30 27 C 6.5249 4.5205 0.0 0
M  V30 28 C 3.9149 4.5205 0.0 0
M  V30 29 O 1.3049 4.5205 0.0 0
M  V30 30 O 7.8298 3.7671 0.0 0
M  V30 31 O 6.5249 6.0274 0.0 0
M  V30 32 O 3.9149 6.0274 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 7
M  V30 33 1 18 19
M  V30 34 1 24 28
M  V30 35 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\\NH@GLiaOFckgo`HcHhdliDheEMDhTicEPqDeulMM@AUUUUURuMEP@@ !Bp~Zm][Glp~[CykD\fpX|@AEcGXk`WhMYHmTn[Fj}NosUGVLn_CkMLfp~c[RlOcGl^ksjOSk|vgpE_Vp~[Cx

>  <Molecule Name>
BTM02254

>  <Molecule Name 2>
BTM02254

>  <InChI>
InChI=1S/C21H26ClN3O7/c1-11(12-2-3-12)21(8-25-10-23-9-24-25,13-4-6-14(22)7-5-13)32-20-17(28)15(26)16(27)18(31-20)19(29)30/h4-7,9-12,15-18,20,26-28H,2-3,8H2,1H3,(H,29,30)

>  <InChiKey>
DSYMUMSQWZYIMF-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=CC(=CC1)C(OC2OC(C(O)=O)C(C(C2O)O)O)(CN3C=NC=N3)C(C4CC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26ClN3O7

>  <Major_Isotope_Mass>
467.145928

>  <ALogP>
0.1198

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02254

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=CC(=CC1)C(O)(CN2C=NC=N2)C(C3CC3)C

>  <Precursor_InChI>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

>  <Precursor_InChIKey>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
291.1138

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.1221 -1.2998 0.0 0
M  V30 2 C 0.9297 -0.3185 0.0 0
M  V30 3 C -0.0162 0.0055 0.0 0
M  V30 4 S -0.2085 0.9868 0.0 0
M  V30 5 C -0.7699 -0.6516 0.0 0
M  V30 6 C 0.5451 1.6441 0.0 0
M  V30 7 N -1.6997 -0.3331 0.0 0 CHG=1
M  V30 8 C 0.3528 2.6254 0.0 0
M  V30 9 C -1.6824 0.7516 0.0 0
M  V30 10 C -2.4403 -0.6096 0.0 0
M  V30 11 C -2.2765 -1.0821 0.0 0
M  V30 12 N -0.5932 2.9495 0.0 0
M  V30 13 C 1.1064 3.2826 0.0 0
M  V30 14 N -2.6983 1.096 0.0 0
M  V30 15 N -3.6197 -0.2675 0.0 0
M  V30 16 N -3.2585 -0.7942 0.0 0
M  V30 17 C -0.7855 3.9308 0.0 0
M  V30 18 O 0.9141 4.264 0.0 0
M  V30 19 N 2.0525 2.9585 0.0 0
M  V30 20 C -3.5674 0.7724 0.0 0
M  V30 21 C -3.1607 0.4547 0.0 0
M  V30 22 C -4.1705 -1.039 0.0 0
M  V30 23 O -0.0318 4.5881 0.0 0
M  V30 24 C -1.7315 4.2549 0.0 0
M  V30 25 C 2.8062 3.6158 0.0 0
M  V30 26 C -1.9239 5.2363 0.0 0
M  V30 27 C 3.7522 3.2917 0.0 0
M  V30 28 C -2.8699 5.5604 0.0 0
M  V30 29 O 3.9445 2.3103 0.0 0
M  V30 30 O 4.5059 3.9489 0.0 0
M  V30 31 N -3.6236 4.9031 0.0 0
M  V30 32 C -3.0622 6.5417 0.0 0
M  V30 33 O -2.3085 7.1989 0.0 0
M  V30 34 O -4.0082 6.8658 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 15 20
M  V30 35 1 16 21
M  V30 36 1 16 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edR^FDHFMKGODghfck`XPHc@HXgHeDdiEDdeEEifdhiXyexUyUUUUUUMTuTuMT@@@ !B_l?GgW{Oq|JXgWzP_l}heZ^U_`BXg\^]o]@]tEv`_l?Gpg{Oqyu~dGzPqyvXg\^]_l}~syb]fIwGgYcB_l?GgYb]

>  <Molecule Name>
BTM02255

>  <Molecule Name 2>
BTM02255

>  <InChI>
InChI=1S/C19H32ClN7O6S/c20-3-13(5-27-10-24-7-25(11-27)9-26(8-24)12-27)34-6-15(18(31)22-4-17(29)30)23-16(28)2-1-14(21)19(32)33/h13-15H,1-12,21H2,(H3-,22,23,28,29,30,31,32,33)/p+1

>  <InChiKey>
OIDKXOGPPMRCSY-UHFFFAOYSA-O

>  <SMILES>
C1N2CN3CN1C[N+](C2)(C3)CC(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H33ClN7O6S

>  <Major_Isotope_Mass>
522.190155

>  <ALogP>
-3.3203

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02255

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LDLCEGCJYSDJLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1N2CN3CN1C[N+](C2)(C3)CC=CCl

>  <Precursor_InChI>
InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1

>  <Precursor_InChIKey>
LDLCEGCJYSDJLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.1063

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 N -1.732 -0.4999 0.0 0
M  V30 21 N -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C -2.598 1.0 0.0 0
M  V30 26 C -1.732 -3.4999 0.0 0
M  V30 27 O -1.732 1.5 0.0 0
M  V30 28 C -3.4641 1.5 0.0 0
M  V30 29 O -2.598 -2.9999 0.0 0
M  V30 30 C -1.732 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 9 11
M  V30 31 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgqH@@yJAANRuYYtfyYm^~UgVXRbuZjjjjjjjjj`@@ !B_X`?_`JH@Gz}RGpHO?xBB@A~oTa}R@KW@h`@_kwW@m^}upA~@m\BupA~o]\@_`KW@h`@_kwWoX`@_`

>  <Molecule Name>
BTM02256

>  <Molecule Name 2>
BTM02256

>  <InChI>
InChI=1S/C18H35N3O9/c1-10(22)4-19-7-20(5-11(2)23)9-21(8-19)6-12(3)29-18-15(26)13(24)14(25)16(30-18)17(27)28/h10-16,18,22-26H,4-9H2,1-3H3,(H,27,28)

>  <InChiKey>
WFAKGSNLTMRQIA-UHFFFAOYSA-N

>  <SMILES>
N1(CN(CN(C1)CC(C)O)CC(C)O)CC(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H35N3O9

>  <Major_Isotope_Mass>
437.23733

>  <ALogP>
-2.932

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02256

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(CN(CN(C1)CC(C)O)CC(C)O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3

>  <Precursor_InChIKey>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
261.2052

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 N -1.732 -0.4999 0.0 0
M  V30 13 N -0.866 -1.9999 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -0.866 -2.9999 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 O -1.732 1.5 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 O -2.598 -2.9999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmpr@AZMAFBIJ@HrRPzKQIQYJJFlmUUUUUU@@@ !BmGos^x`BupJHoX`B_c~HoWx?b@JH_Xa}bOq~Oxc|bKu~@H`B_c?W?Hc|

>  <Molecule Name>
BTM02257

>  <Molecule Name 2>
BTM02257

>  <InChI>
InChI=1S/C12H27N3O6S/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)21-22(18,19)20/h10-12,16-17H,4-9H2,1-3H3,(H,18,19,20)

>  <InChiKey>
KJVVOMFTXKYHLG-UHFFFAOYSA-N

>  <SMILES>
N1(CN(CN(C1)CC(C)O)CC(C)O)CC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H27N3O6S

>  <Major_Isotope_Mass>
341.162057

>  <ALogP>
-1.3361

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02257

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(CN(CN(C1)CC(C)O)CC(C)O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3

>  <Precursor_InChIKey>
QUGSRMKLRLHUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
261.2052

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 O 6.9282 2.4999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O 8.6602 -1.5 0.0 0
M  V30 19 O 9.5262 0.0 0.0 0
M  V30 20 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13 CFG=2
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HXktTyRYVUemYtyjZjfjZ`PI@ !B_e?HoU\}R@JW@kx@rCuWOT`B_e~H?I\B_dCHOT`}UsuW@d`BR@H

>  <Molecule Name>
BTM02258

>  <Molecule Name 2>
BTM02258

>  <InChI>
InChI=1S/C12H16O8/c1-2-3-4-5-6(13)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h2-5,7-10,12,14-16H,1H3,(H,17,18)/b3-2?,5-4+

>  <InChiKey>
VDCPQZZSGQQVSZ-FCEBADDRSA-N

>  <SMILES>
CC=CC=CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O8

>  <Major_Isotope_Mass>
288.084517

>  <ALogP>
-0.7736

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02258

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSWCOQWTEOXDQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=CC=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)

>  <Precursor_InChIKey>
WSWCOQWTEOXDQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
112.0524

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 N 5.1961 -0.5 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 7.7942 0.0 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11 CFG=2
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvL@D@YrJIIJHmSSLDE@ !B_`CW@h`BuwvH_]\Bb@I~@M]}bGvH@`

>  <Molecule Name>
BTM02259

>  <Molecule Name 2>
BTM02259

>  <InChI>
InChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2?,5-4+

>  <InChiKey>
NRJHPYHCLIMQOK-FCEBADDRSA-N

>  <SMILES>
CC=CC=CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO3

>  <Major_Isotope_Mass>
169.073893

>  <ALogP>
0.192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02259

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WSWCOQWTEOXDQX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=CC=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)

>  <Precursor_InChIKey>
WSWCOQWTEOXDQX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
112.0524

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 0.866 -2.9999 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 -3.4999 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 0.0 -4.4999 0.0 0
M  V30 19 O 2.598 -3.0 0.0 0
M  V30 20 C 1.732 -4.5 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -0.866 -4.9999 0.0 0
M  V30 23 C 0.866 -4.9999 0.0 0
M  V30 24 O 2.598 -5.0 0.0 0
M  V30 25 O -1.732 -4.4999 0.0 0
M  V30 26 O -0.866 -5.9999 0.0 0
M  V30 27 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 6 7
M  V30 28 1 17 21
M  V30 29 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwAr@AVSt\u`bDfUmVYUgofc@erv@BjB`jJf``@@ !B_c~H_]^}_c}~O}^}bGu~Ox`Bu{vH_Wx@M?s~wx`Bb@KWoTa}mwu~@E_|?m?~O{x@u{twOP

>  <Molecule Name>
BTM02260

>  <Molecule Name 2>
BTM02260

>  <InChI>
InChI=1S/C19H19ClO7/c20-12-6-7-13(11(9-12)8-10-4-2-1-3-5-10)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-7,9,14-17,19,21-23H,8H2,(H,24,25)

>  <InChiKey>
WEHZEAQKNQDMKH-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)Cl)CC2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H19ClO7

>  <Major_Isotope_Mass>
394.081931

>  <ALogP>
2.5268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02260

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCKMMSIFQUPKCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

>  <Precursor_InChIKey>
NCKMMSIFQUPKCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0498

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 11.6913 1.5 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 F 12.9903 3.75 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 N 12.9903 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 C 12.9903 6.75 0.0 0
M  V30 15 F 7.7942 6.75 0.0 0
M  V30 16 O 6.4951 4.5 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 9.0932 0.0 0.0 0
M  V30 20 F 10.3923 8.25 0.0 0
M  V30 21 O 14.2894 6.0 0.0 0
M  V30 22 C 5.1961 3.75 0.0 0
M  V30 23 O 14.2894 1.5 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 15.5884 6.75 0.0 0
M  V30 27 O 5.1961 2.25 0.0 0
M  V30 28 C 3.8971 4.5 0.0 0 CFG=1
M  V30 29 C 16.8875 0.0 0.0 0
M  V30 30 C 6.4951 0.0 0.0 0
M  V30 31 C 2.3971 4.5 0.0 0
M  V30 32 C 3.1471 5.799 0.0 0 CFG=2
M  V30 33 C 18.1865 -0.75 0.0 0
M  V30 34 O 5.1961 -0.75 0.0 0
M  V30 35 O 6.4951 1.5 0.0 0
M  V30 36 C 1.6471 3.2009 0.0 0
M  V30 37 C 0.8971 4.5 0.0 0
M  V30 38 C 3.1471 7.299 0.0 0
M  V30 39 N 18.1865 -2.25 0.0 0
M  V30 40 C 19.4855 0.0 0.0 0
M  V30 41 C 1.848 8.049 0.0 0
M  V30 42 O 19.4855 1.5 0.0 0
M  V30 43 O 20.7846 -0.75 0.0 0
M  V30 44 C 0.549 7.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 28 22 CFG=1
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 32 28
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 32 38 CFG=3
M  V30 38 1 33 39
M  V30 39 1 33 40
M  V30 40 2 38 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 9 13
M  V30 45 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 28 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec[\IB@EDf_HbfehTYUP@abP\dLiCIEDhhihdeDlilidXeEDh}DHX}}PTEQUMTuMUSUTmDamOeAr` !BbOq~Oxb}_`CW_Wx?bOrH?M\Bu?q~Owx@bKu~@M]}uwvHo]]}bOrH?M_|_c?W@gx?bKu~@M]}uwwW_[uWOw{W?M_|_c}{|wcsupI~@M]}_`A~O}_|bOp

>  <Molecule Name>
BTM02261

>  <Molecule Name 2>
BTM02261

>  <InChI>
InChI=1S/C28H36F3N3O9S/c1-5-6-15-20(28(15,2)3)27(41)43-11-14-22(30)21(29)13(10-42-4)23(31)24(14)44-12-17(25(38)33-9-19(36)37)34-18(35)8-7-16(32)26(39)40/h5-6,15-17,20H,7-12,32H2,1-4H3,(H,33,38)(H,34,35)(H,36,37)(H,39,40)/b6-5-/t15-,16?,17?,20+/m1/s1

>  <InChiKey>
HDPUPQREQIWLDC-XUURFLGDSA-N

>  <SMILES>
[C@@H]1(C([C@@H]1/C=C\C)(C)C)C(=O)OCC2=C(C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)F)COC)F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H36F3N3O9S

>  <Major_Isotope_Mass>
647.212435

>  <ALogP>
0.7439

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02261

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVIZNNVXXNFLMU-DUVUQDDDSA-N

>  <Precursor_SMILE>
[C@@H]1(C([C@@H]1/C=C\C)(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F

>  <Precursor_InChI>
InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5-/t11-,12+/m1/s1

>  <Precursor_InChIKey>
KVIZNNVXXNFLMU-DUVUQDDDSA-N

>  <Precursor_Major_Isotope_Mass>
360.1348

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 F 12.9903 3.75 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 C 12.9903 6.75 0.0 0
M  V30 15 F 7.7942 6.75 0.0 0
M  V30 16 O 6.4951 4.5 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 F 10.3923 8.25 0.0 0
M  V30 21 O 12.9903 8.25 0.0 0
M  V30 22 C 5.1961 3.75 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 14.2894 9.0 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 O 15.5884 8.25 0.0 0
M  V30 30 C 14.2894 10.5 0.0 0 CFG=1
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 C 15.0394 11.799 0.0 0
M  V30 35 C 13.5394 11.799 0.0 0 CFG=2
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 C 16.5394 11.799 0.0 0
M  V30 39 C 15.7894 13.098 0.0 0
M  V30 40 C 12.2403 12.549 0.0 0
M  V30 41 O 1.299 1.5 0.0 0
M  V30 42 O 0.0 -0.75 0.0 0
M  V30 43 C 12.2403 14.049 0.0 0
M  V30 44 C 13.5394 14.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 30 26 CFG=3
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 35 30
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40 CFG=1
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 2 40 43
M  V30 43 1 43 44
M  V30 44 1 9 13
M  V30 45 1 34 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 30 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec[\IB@EDl_Hbfco`QYP@abP\dLiCIEDhhihdeDlilTheMECEhRHYBcPTEQUMTuTtuUTsDa]DUAJ` !B_`CW_Xc|upI~Oxb}_`A~@M]}uwvHo]\BbOsW@m\Bu?rH?Gx?_`BHo]]}_`CW_]]}bOsW?Gx?_`BHo]]}bKwW_PIW@Gy~O}\B^OM{|x`B_`CW_Wx@u?p

>  <Molecule Name>
BTM02262

>  <Molecule Name 2>
BTM02262

>  <InChI>
InChI=1S/C28H36F3N3O9S/c1-5-6-15-20(28(15,2)3)27(41)43-11-13-21(29)22(30)14(10-42-4)24(23(13)31)44-12-17(25(38)33-9-19(36)37)34-18(35)8-7-16(32)26(39)40/h5-6,15-17,20H,7-12,32H2,1-4H3,(H,33,38)(H,34,35)(H,36,37)(H,39,40)/b6-5-/t15-,16?,17?,20+/m1/s1

>  <InChiKey>
JAIRBGFZXXKXKN-XUURFLGDSA-N

>  <SMILES>
[C@@H]1(C([C@@H]1/C=C\C)(C)C)C(=O)OCC2=C(C(=C(C(=C2F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)COC)F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H36F3N3O9S

>  <Major_Isotope_Mass>
647.212435

>  <ALogP>
0.7439

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02262

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVIZNNVXXNFLMU-DUVUQDDDSA-N

>  <Precursor_SMILE>
[C@@H]1(C([C@@H]1/C=C\C)(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F

>  <Precursor_InChI>
InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5-/t11-,12+/m1/s1

>  <Precursor_InChIKey>
KVIZNNVXXNFLMU-DUVUQDDDSA-N

>  <Precursor_Major_Isotope_Mass>
360.1348

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 -0.5 0.0 0 CHG=1 CFG=2
M  V30 2 C -0.866 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.5 0.0 0
M  V30 5 N -1.732 0.5 0.0 0
M  V30 6 S 1.732 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 N 3.4641 0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 3 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 3 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
day@RBx@b``IrRIEU]\AP@ !BbGwW_Wx@bGwW?M]}uwt

>  <Molecule Name>
BTM02263

>  <Molecule Name 2>
BTM02263

>  <InChI>
InChI=1S/C4H5N2S2/c1-8(3-6)4-7-2-5/h4H2,1H3/q+1

>  <InChiKey>
PSKOACGXLDFWMU-UHFFFAOYSA-N

>  <SMILES>
C(SC#N)[S+](C#N)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H5N2S2

>  <Major_Isotope_Mass>
144.989415

>  <ALogP>
0.9682

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02263

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWZXKXIUSSIAMR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(SC#N)SC#N

>  <Precursor_InChI>
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2

>  <Precursor_InChIKey>
JWZXKXIUSSIAMR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
129.9659

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.0 -15.75 0.0 0
M  V30 2 C 0.0 -14.2499 0.0 0
M  V30 3 C -1.299 -13.5 0.0 0
M  V30 4 C 1.299 -13.4999 0.0 0
M  V30 5 C -1.299 -11.9999 0.0 0
M  V30 6 C 1.299 -11.9999 0.0 0
M  V30 7 C 0.0 -11.25 0.0 0
M  V30 8 C 0.0 -9.7499 0.0 0
M  V30 9 C -1.299 -8.9999 0.0 0
M  V30 10 C 1.299 -8.9999 0.0 0
M  V30 11 C -1.299 -7.4999 0.0 0
M  V30 12 C 1.299 -7.4999 0.0 0
M  V30 13 C 0.0 -6.7499 0.0 0
M  V30 14 C 0.0 -5.2499 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 16 C 1.299 -4.4999 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C 1.299 -2.9999 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 C 2.598 -2.2499 0.0 0
M  V30 22 C 0.0 -0.7499 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C -1.299 0.0 0.0 0
M  V30 27 O 3.8971 -4.5 0.0 0
M  V30 28 O 5.1961 -2.25 0.0 0
M  V30 29 O 1.299 0.0 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 C 1.299 1.5 0.0 0
M  V30 33 C 3.8971 1.4999 0.0 0
M  V30 34 C 6.4951 0.0 0.0 0
M  V30 35 O 2.598 2.2499 0.0 0
M  V30 36 C 0.0 2.25 0.0 0
M  V30 37 C 5.1961 2.25 0.0 0
M  V30 38 C 6.4951 1.5 0.0 0
M  V30 39 C 2.598 3.75 0.0 0
M  V30 40 O -1.299 1.5 0.0 0
M  V30 41 C 0.0 3.75 0.0 0
M  V30 42 C 3.8971 4.4999 0.0 0
M  V30 43 C 1.299 4.5 0.0 0
M  V30 44 O -1.299 4.5 0.0 0
M  V30 45 O 5.1961 3.7499 0.0 0
M  V30 46 O 3.8971 6.0 0.0 0
M  V30 47 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 2 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 6 7
M  V30 48 1 12 13
M  V30 49 1 18 19
M  V30 50 1 23 26
M  V30 51 2 30 31
M  V30 52 1 37 38
M  V30 53 1 41 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoZpIH@Emcd^]S[WPLSHhdlhdlhdhdeEhhTdhdeCLhjFMCHdfikgbZQUX@H@JjBBQjhJBjihHB@@@ !B_`CW@hc|_`A~@Hc|_`@H@a]BpTCAPA]B_`CW?H`B_`A~@H`Bu?rH@gx@_`A~@Hb}u?sW@h`B_c~H?Hb}bKvHoXc|BOq~wx`BbKvHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM02264

>  <Molecule Name 2>
BTM02264

>  <InChI>
InChI=1S/C37H31BrO9/c38-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-33(26-7-3-4-8-28(26)45-36(29)44)46-37-32(41)30(39)31(40)34(47-37)35(42)43/h1-16,23,27,30-32,34,37,39-41H,17-18H2,(H,42,43)

>  <InChiKey>
UGNYAZFBDKONOJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C2C=3C(=CC=CC3)CC(C2)C4=CC=C(C=C4)C=5C=CC(=CC5)Br)C(=O)OC=6C1=CC=CC6)C7OC(C(O)C(O)C7O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H31BrO9

>  <Major_Isotope_Mass>
698.115145

>  <ALogP>
5.5776

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02264

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEUZZDOCACZPRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C2C=3C(=CC=CC3)CC(C2)C4=CC=C(C=C4)C=5C=CC(=CC5)Br)C(=O)OC=6C1=CC=CC6

>  <Precursor_InChI>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2

>  <Precursor_InChIKey>
VEUZZDOCACZPRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
522.083

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 2.598 1.0 0.0 0
M  V30 10 N 3.4641 2.5 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 2.098 2.1339 0.0 0
M  V30 15 C 1.732 3.5 0.0 0
M  V30 16 C 3.098 3.866 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqhBDBTEIP@`DyIEBeEdiEpUP@UUT@@@ !B_`BH_]]}upJH@gx@_`BH@m_|bOsWoXb}u?rt^?M{bOp

>  <Molecule Name>
BTM02265

>  <Molecule Name 2>
BTM02265

>  <InChI>
InChI=1S/C11H22N5S/c1-7-12-8-13-9(16-11(2,3)4)15-10(14-8)17(5)6/h7H2,1-6H3,(H2,12,13,14,15,16)/q+1

>  <InChiKey>
XTXXWVZCZKLTDR-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)NC1=NC(NCC)=NC([S+](C)C)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22N5S

>  <Major_Isotope_Mass>
256.159592

>  <ALogP>
1.2351

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02265

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IROINLKCQGIITA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)NC1=NC(NCC)=NC(SC)=N1

>  <Precursor_InChI>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <Precursor_InChIKey>
IROINLKCQGIITA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1361

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 8.6602 5.4999 0.0 0
M  V30 18 C 5.1961 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 7.6602 5.4999 0.0 0
M  V30 23 C 8.6602 6.4999 0.0 0
M  V30 24 C 9.6602 5.4999 0.0 0
M  V30 25 C 4.3301 6.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTQFH@LBAEMCOGgDck`XP@cIEDdhhdidieHlfhiYpiPPTUMSUUTuL@@@ !Bo]\@_c}~?M\BbKwWo]\@_kvH?M\?_`KW?H`?_`JHoX`@_kvH@Gz}bC}~JT@Pr`KW?H`Bb@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM02266

>  <Molecule Name 2>
BTM02266

>  <InChI>
InChI=1S/C19H32N8O6S/c1-5-21-16-24-17(27-19(2,3)4)26-18(25-16)34-9-11(14(31)22-8-13(29)30)23-12(28)7-6-10(20)15(32)33/h10-11H,5-9,20H2,1-4H3,(H,22,31)(H,23,28)(H,29,30)(H,32,33)(H2,21,24,25,26,27)

>  <InChiKey>
NENKJXGOCVHFGR-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(N=C1SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O)NCC)NC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32N8O6S

>  <Major_Isotope_Mass>
500.216552

>  <ALogP>
-0.5094

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02266

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZXISNSWEXTPMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(N=C1Cl)NCC)NC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

>  <Precursor_InChIKey>
FZXISNSWEXTPMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.1094

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 0.866 -1.9999 0.0 0
M  V30 11 O 0.0 1.4999 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 C 0.0 2.4999 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 2.5 0.0 0
M  V30 17 C 0.0 -3.4999 0.0 0
M  V30 18 C 1.732 -3.5 0.0 0
M  V30 19 C -0.866 2.9999 0.0 0
M  V30 20 C 0.866 3.0 0.0 0
M  V30 21 O 2.598 3.0 0.0 0
M  V30 22 C 0.0 -4.4999 0.0 0
M  V30 23 C 1.732 -4.5 0.0 0
M  V30 24 O -1.732 2.4999 0.0 0
M  V30 25 O -0.866 3.9999 0.0 0
M  V30 26 O 0.866 4.0 0.0 0
M  V30 27 C 0.866 -4.9999 0.0 0
M  V30 28 Cl 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 27 28
M  V30 28 1 6 8
M  V30 29 1 16 20
M  V30 30 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@I@FRTxoQsAD[bLbbRfRbRbbfRTV]N^ru\@QUUPU@tQ@@@ !BbGu~Ox`BbGvH_Wx?bOsWoXa}M?s~wxc|u{uH_[]}_`BH_U_|?m?~Oxc|b@J~@M^}MsvH_Xc|

>  <Molecule Name>
BTM02267

>  <Molecule Name 2>
BTM02267

>  <InChI>
InChI=1S/C18H16Cl2O8/c19-8-1-4-10(5-2-8)26-11-6-3-9(20)7-12(11)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h1-7,13-16,18,21-23H,(H,24,25)

>  <InChiKey>
MRVMUMQGOIZLGJ-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(OC3=CC=C(Cl)C=C3)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl2O8

>  <Major_Isotope_Mass>
430.022223

>  <ALogP>
3.2864

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02267

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYNQFCJOHGOKSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(O)=C(OC2=CC=C(Cl)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H

>  <Precursor_InChIKey>
BYNQFCJOHGOKSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9901

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 O 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 -0.4999 0.0 0
M  V30 9 C 6.0621 -1.9999 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 6.9282 -1.4999 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 6.9282 -0.4999 0.0 0
M  V30 20 O 6.0621 0.9999 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C 6.9282 1.4999 0.0 0
M  V30 27 O 4.3301 3.0 0.0 0
M  V30 28 C 6.0621 2.9999 0.0 0
M  V30 29 C 2.598 3.0 0.0 0
M  V30 30 C 7.7942 0.9999 0.0 0
M  V30 31 C 6.9282 2.4999 0.0 0
M  V30 32 O 6.0621 3.9999 0.0 0
M  V30 33 O 7.7942 0.0 0.0 0
M  V30 34 O 8.6602 1.4999 0.0 0
M  V30 35 O 7.7942 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 6 8
M  V30 36 1 14 19
M  V30 37 1 23 29
M  V30 38 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPE@@@DILneo`XT\bbTTRbRTRtRTrblvbhxlRZNv^ZfBhHHhFjJfhH@@ !BbGvH@gx?bKvHo]]}_c~H?Gx?_c?W@hb}bKvHo]]}bKwW_Xc||Oq~wwx?_c}~O}_|bKwW__A}bKvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM02268

>  <Molecule Name 2>
BTM02268

>  <InChI>
InChI=1S/C25H24O10/c1-12(26)11-15(13-7-3-2-4-8-13)17-21(14-9-5-6-10-16(14)33-24(17)32)34-25-20(29)18(27)19(28)22(35-25)23(30)31/h2-10,15,18-20,22,25,27-29H,11H2,1H3,(H,30,31)

>  <InChiKey>
CRHQTGIRDHQXAM-UHFFFAOYSA-N

>  <SMILES>
C=1(C(CC(C)=O)C2=C(C3=CC=CC=C3OC2=O)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24O10

>  <Major_Isotope_Mass>
484.136947

>  <ALogP>
1.241

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02268

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJVWKTKQMONHTI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(CC(C)=O)C2=C(C3=CC=CC=C3OC2=O)O)C=CC=CC1

>  <Precursor_InChI>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

>  <Precursor_InChIKey>
PJVWKTKQMONHTI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1048

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6455 -0.0932 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.3147 -0.8364 0.0 0
M  V30 4 S 0.866 0.0 0.0 0
M  V30 5 N 1.8365 -1.4945 0.0 0
M  V30 6 C 2.8147 -1.7024 0.0 0
M  V30 7 C 4.3147 -0.8364 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.3147 -2.5684 0.0 0
M  V30 10 C 4.8147 -1.7024 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 4.3147 -2.5684 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 5 6
M  V30 23 1 10 13
M  V30 24 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffc`q@BJ\gIZ`BLABTsNl{]ldiHwhuHPTUUMQ@@@ !Bp|]`IS}~gL]~OsC|_]\p_\a}@m\?_lc|_]^}bGwW@m\?_c}~@Gy}uwwW

>  <Molecule Name>
BTM02269

>  <Molecule Name 2>
BTM02269

>  <InChI>
InChI=1S/C13H13NO6S2/c15-7-8(16)10(11(18)19)20-12(9(7)17)22-13-14-5-3-1-2-4-6(5)21-13/h1-4,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
VDHSIRGTLHMXEI-UHFFFAOYSA-N

>  <SMILES>
S(C1=NC2=C(C=CC=C2)S1)C3C(C(O)C(C(O3)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13NO6S2

>  <Major_Isotope_Mass>
343.018429

>  <ALogP>
0.8167

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02269

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC1=NC2=C(C=CC=C2)S1

>  <Precursor_InChI>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

>  <Precursor_InChIKey>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.9863

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.8987 3.9945 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 8.8769 4.2024 0.0 0
M  V30 4 S 6.9282 2.4999 0.0 0
M  V30 5 N 8.7077 2.5932 0.0 0
M  V30 6 C 9.3769 3.3364 0.0 0
M  V30 7 C 9.3769 5.0684 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 10.3769 3.3364 0.0 0
M  V30 10 C 10.3769 5.0684 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 10.8769 4.2024 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 5 6
M  V30 31 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgHs@BVblJQsO\@Q`HxDYHhhldmheEMdeEKBTejiBBJifjfih@@ !Bp|]`IS}~gL]~OsC|_]\p_\a}Ow{H?GwWOw{|uwwW@Gy}u?sWOw{|uwwW_]\?_c}~@m^}bGwW?M\?_`

>  <Molecule Name>
BTM02270

>  <Molecule Name 2>
BTM02270

>  <InChI>
InChI=1S/C17H20N4O6S3/c18-9(16(26)27)5-6-13(22)20-11(15(25)19-7-14(23)24)8-28-30-17-21-10-3-1-2-4-12(10)29-17/h1-4,9,11H,5-8,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
WOISUERQQDKJEJ-UHFFFAOYSA-N

>  <SMILES>
S(C1=NC2=C(C=CC=C2)S1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O6S3

>  <Major_Isotope_Mass>
472.054497

>  <ALogP>
0.1015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02270

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC1=NC2=C(C=CC=C2)S1

>  <Precursor_InChI>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

>  <Precursor_InChIKey>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.9863

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.6961 2.366 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 F 6.0621 2.0 0.0 0
M  V30 4 F 5.6961 0.6339 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 C -3.4641 -1.4999 0.0 0
M  V30 21 C -2.598 -2.9999 0.0 0
M  V30 22 C -4.3301 -1.9999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 24 C -4.3301 -2.9999 0.0 0
M  V30 25 C -5.1961 -1.4999 0.0 0
M  V30 26 C -3.4641 -4.4999 0.0 0
M  V30 27 C -5.1961 -3.4999 0.0 0
M  V30 28 C -6.0621 -1.9999 0.0 0
M  V30 29 C -2.598 -4.9999 0.0 0
M  V30 30 C -4.3301 -4.9999 0.0 0
M  V30 31 C -6.0621 -2.9999 0.0 0
M  V30 32 O -1.732 -4.4999 0.0 0
M  V30 33 O -2.598 -5.9999 0.0 0
M  V30 34 O -5.1961 -4.4999 0.0 0
M  V30 35 C -4.3301 -5.9999 0.0 0
M  V30 36 C -3.4641 -6.4999 0.0 0
M  V30 37 C -6.0621 -4.9999 0.0 0
M  V30 38 C -5.1961 -6.4999 0.0 0
M  V30 39 C -3.4641 -7.4999 0.0 0
M  V30 40 O -6.0621 -5.9999 0.0 0
M  V30 41 C -6.9282 -4.4999 0.0 0
M  V30 42 C -5.1961 -7.4999 0.0 0
M  V30 43 C -4.3301 -7.9999 0.0 0
M  V30 44 C -6.9282 -6.4999 0.0 0
M  V30 45 O -6.9282 -3.4999 0.0 0
M  V30 46 C -7.7942 -4.9999 0.0 0
M  V30 47 C -6.9282 -7.4999 0.0 0
M  V30 48 C -7.7942 -5.9999 0.0 0
M  V30 49 O -8.6602 -4.4999 0.0 0
M  V30 50 O -6.0621 -7.9999 0.0 0
M  V30 51 O -7.7942 -7.9999 0.0 0
M  V30 52 O -8.6602 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 2 38 42
M  V30 42 2 39 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 1 44 47
M  V30 47 1 44 48
M  V30 48 1 46 49
M  V30 49 2 47 50
M  V30 50 1 47 51
M  V30 51 1 48 52
M  V30 52 1 9 10
M  V30 53 1 17 18
M  V30 54 1 23 24
M  V30 55 1 28 31
M  V30 56 2 35 36
M  V30 57 1 42 43
M  V30 58 1 46 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebupEL@MO`X^SPxt|pIABPpdLbdLRVRTRVTRTRRbtTJRTRRafTPd`TSWVsrNLjmomT@EP@UTDDcUPTEUSPPD@@@ !BrDJ`UjjOObCHpb]B`ZBAhB]BObCHPcx`U{ph`cy`?`@h`gx`EpHh@gx`_b@h@a\BJ@I~HGx`_b@hOQ\BEpHh@gx_J@HhOR`}JCth@l`B_a|h@b`}JMtWOT`}J@I~G{x__b@hwRc]

>  <Molecule Name>
BTM02271

>  <Molecule Name 2>
BTM02271

>  <InChI>
InChI=1S/C39H33F3O10/c40-39(41,42)24-13-9-20(10-14-24)19-49-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-34(27-7-3-4-8-29(27)50-37(30)48)51-38-33(45)31(43)32(44)35(52-38)36(46)47/h1-16,23,28,31-33,35,38,43-45H,17-19H2,(H,46,47)

>  <InChiKey>
BZKIEOHMUJVVPS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)CC(CC2C3=C(C4=CC=CC=C4OC3=O)OC5OC(C(O)C(O)C5O)C(O)=O)C=6C=CC(=CC6)OCC=7C=CC(=CC7)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H33F3O10

>  <Major_Isotope_Mass>
718.202582

>  <ALogP>
5.5654

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02271

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKBGNYHHEIAGOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)CC(CC2C3=C(C4=CC=CC=C4OC3=O)O)C=5C=CC(=CC5)OCC=6C=CC(=CC6)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2

>  <Precursor_InChIKey>
KKBGNYHHEIAGOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
542.1704

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 0.0 0.0 0
M  V30 21 N -4.3301 -2.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -7.9282 -0.4999 0.0 0
M  V30 24 C -7.4282 -1.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakXp@IN|gIPHIsUdfyYm^ugxRhi[ujjjj@Bjh`@@ !BohBH`e]|u}v~`E]|bHIW_M_]ohB~`O{_Uwrww\c]Ok}^_|c]U{uHO]^BoTc_?`

>  <Molecule Name>
BTM02272

>  <Molecule Name 2>
BTM02272

>  <InChI>
InChI=1S/C12H18N6O6/c13-10-16-11(14-3-1-2-3)18-12(17-10)15-8-6(21)4(19)5(20)7(24-8)9(22)23/h3-8,19-21H,1-2H2,(H,22,23)(H4,13,14,15,16,17,18)

>  <InChiKey>
AXWKAHGGYJYRKA-UHFFFAOYSA-N

>  <SMILES>
C1(=NC(=NC(=N1)N)NC2OC(C(O)C(O)C2O)C(O)=O)NC3CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18N6O6

>  <Major_Isotope_Mass>
342.128782

>  <ALogP>
-2.4024

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02272

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVQDKIWDGQRHTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=NC(=NC(=N1)N)N)NC2CC2

>  <Precursor_InChI>
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

>  <Precursor_InChIKey>
LVQDKIWDGQRHTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0966

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 O 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5 CFG=2
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmUDbBea@HB\dbarfjZf`cH !Bu?rH?Gx?uwu~@M\Buwu~O}_|uwt

>  <Molecule Name>
BTM02273

>  <Molecule Name 2>
BTM02273

>  <InChI>
InChI=1S/C6H12N2O2S/c1-5(11(3)4)8-10-6(9)7-2/h1-4H3/p+1/b8-5+

>  <InChiKey>
ODDBHMUWVHMEBU-VMPITWQZSA-O

>  <SMILES>
CC([S+](C)C)=NOC(=O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H13N2O2S

>  <Major_Isotope_Mass>
177.069774

>  <ALogP>
0.2675

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02273

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHXUZOCRWCRNSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(SC)=NOC(=O)NC

>  <Precursor_InChI>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)

>  <Precursor_InChIKey>
UHXUZOCRWCRNSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.0462

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0 CHG=1 CFG=2
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 S 3.5116 -0.4067 0.0 0
M  V30 6 N 2.7026 0.9945 0.0 0
M  V30 7 S 0.0 -0.5 0.0 0
M  V30 8 C 4.1807 0.3364 0.0 0
M  V30 9 C 3.6807 1.2024 0.0 0
M  V30 10 C 0.0 -1.5 0.0 0
M  V30 11 C 5.1807 0.3364 0.0 0
M  V30 12 C 4.1807 2.0684 0.0 0
M  V30 13 N 0.0 -2.5 0.0 0
M  V30 14 C 5.6807 1.2024 0.0 0
M  V30 15 C 5.1807 2.0684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=1
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 3 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 2 8 9
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAPCDJF@DDBFA@IRigUU^BlzjZhL@`B`@ !B@Gy}u{vHgIb\qs}~XBU`zgwWLOpp_WwWrGwH?@

>  <Molecule Name>
BTM02274

>  <Molecule Name 2>
BTM02274

>  <InChI>
InChI=1S/C10H9N2S3/c1-15(7-13-6-11)10-12-8-4-2-3-5-9(8)14-10/h2-5H,7H2,1H3/q+1

>  <InChiKey>
NAZULEOXUPFCAH-UHFFFAOYSA-N

>  <SMILES>
S(C#N)C[S+](C1=NC=2C(S1)=CC=CC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9N2S3

>  <Major_Isotope_Mass>
252.992786

>  <ALogP>
3.1377

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02274

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C#N)CSC1=NC=2C(S1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

>  <Precursor_InChIKey>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9693

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 -0.5 0.0 0 CHG=1 CFG=2
M  V30 2 C -0.866 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.5 0.0 0
M  V30 5 N -1.732 0.5 0.0 0
M  V30 6 S 1.732 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 S 3.5116 -0.4067 0.0 0
M  V30 9 N 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0
M  V30 11 C 3.6807 1.2024 0.0 0
M  V30 12 C 5.1807 0.3364 0.0 0
M  V30 13 C 4.1807 2.0684 0.0 0
M  V30 14 C 5.6807 1.2024 0.0 0
M  V30 15 C 5.1807 2.0684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 3 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 2 10 11
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAPCDBB@DTBNA@IrRIEQIIJRkNjzf`@H@h@@ !B_]\@_kvH_]_|b@A~gIb\qv@eXNhp?CA}rGwH?@

>  <Molecule Name>
BTM02275

>  <Molecule Name 2>
BTM02275

>  <InChI>
InChI=1S/C10H9N2S3/c1-15(6-11)7-13-10-12-8-4-2-3-5-9(8)14-10/h2-5H,7H2,1H3/q+1

>  <InChiKey>
ZCWPMGZSDTZMMS-UHFFFAOYSA-N

>  <SMILES>
[S+](C#N)(CSC1=NC=2C(S1)=CC=CC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9N2S3

>  <Major_Isotope_Mass>
252.992786

>  <ALogP>
3.1377

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02275

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C#N)CSC1=NC=2C(S1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2

>  <Precursor_InChIKey>
TUBQDCKAWGHZPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.9693

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 O 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 4.3301 0.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 0.0 -0.4999 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 O 1.732 1.4999 0.0 0
M  V30 21 C 0.0 1.5 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -0.866 -2.9999 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C 1.732 2.5 0.0 0
M  V30 26 O -0.866 1.0 0.0 0
M  V30 27 C 0.0 2.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 C 2.598 2.9999 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 O -0.866 3.0 0.0 0
M  V30 32 O 3.4641 2.4999 0.0 0
M  V30 33 O 2.598 4.0 0.0 0
M  V30 34 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 8
M  V30 35 1 14 19
M  V30 36 1 18 23
M  V30 37 1 24 28
M  V30 38 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPI@@@DILigo`X\bbTTRbRTRtTQTQftUGEbTSWVrusTpUAAEDUESTQ@@@ !BbKvH@gx?bKvHo]^}_c~H?Gx?_c?W?Hb}bKvHo]^}bGwWoX`BBOq~wwx?u?q~Oxb}uwwp_Xa}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM02276

>  <Molecule Name 2>
BTM02276

>  <InChI>
InChI=1S/C25H24O9/c26-18-19(27)22(23(29)30)34-25(20(18)28)33-21-15-9-3-4-11-16(15)32-24(31)17(21)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,18-20,22,25-28H,5,7,10H2,(H,29,30)

>  <InChiKey>
HNMJWOIOFMQXAO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C3=C(OC2=O)C=CC=C3)OC4OC(C(O)C(O)C4O)C(O)=O)C5=C(CCC1)C=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24O9

>  <Major_Isotope_Mass>
468.142032

>  <ALogP>
1.4617

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02276

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULSLJYXHZDTLQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C3=C(OC2=O)C=CC=C3)O)C4=C(CCC1)C=CC=C4

>  <Precursor_InChI>
InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2

>  <Precursor_InChIKey>
ULSLJYXHZDTLQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.1099

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.0 -15.75 0.0 0
M  V30 2 C 0.0 -14.2499 0.0 0
M  V30 3 C -1.299 -13.5 0.0 0
M  V30 4 C 1.299 -13.4999 0.0 0
M  V30 5 C -1.299 -11.9999 0.0 0
M  V30 6 C 1.299 -11.9999 0.0 0
M  V30 7 C 0.0 -11.25 0.0 0
M  V30 8 C 0.0 -9.7499 0.0 0
M  V30 9 C -1.299 -8.9999 0.0 0
M  V30 10 C 1.299 -8.9999 0.0 0
M  V30 11 C -1.299 -7.4999 0.0 0
M  V30 12 C 1.299 -7.4999 0.0 0
M  V30 13 C 0.0 -6.7499 0.0 0
M  V30 14 C 0.0 -5.2499 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 16 C 1.299 -4.4999 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C 1.299 -2.9999 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 C 2.598 -2.2499 0.0 0
M  V30 22 C 0.0 -0.7499 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C -1.299 0.0 0.0 0
M  V30 27 S 5.1961 -2.25 0.0 0
M  V30 28 O 3.8971 -4.5 0.0 0
M  V30 29 O 1.299 0.0 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 C 1.299 1.5 0.0 0
M  V30 33 C 3.8971 1.4999 0.0 0
M  V30 34 C 6.4951 0.0 0.0 0
M  V30 35 O 2.598 2.2499 0.0 0
M  V30 36 C 0.0 2.25 0.0 0
M  V30 37 C 5.1961 2.25 0.0 0
M  V30 38 C 6.4951 1.5 0.0 0
M  V30 39 C 2.598 3.75 0.0 0
M  V30 40 O -1.299 1.5 0.0 0
M  V30 41 C 0.0 3.75 0.0 0
M  V30 42 C 3.8971 4.4999 0.0 0
M  V30 43 C 1.299 4.5 0.0 0
M  V30 44 O -1.299 4.5 0.0 0
M  V30 45 O 5.1961 3.7499 0.0 0
M  V30 46 O 3.8971 6.0 0.0 0
M  V30 47 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 2 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 6 7
M  V30 48 1 12 13
M  V30 49 1 18 19
M  V30 50 1 23 26
M  V30 51 2 30 31
M  V30 52 1 37 38
M  V30 53 1 41 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoZpAD@Mcd^]S[WPLQXHrJIKJIKJIJIIQZJ[IJIIPsJJacPrIIjZyxfdUV@B@Bj``dfjB`jjZB@`@@ !B_c~Ho]]}_c}~O}]}_c|wORa]ge~^Wra]_c~H_]^}_c}~O}^}bGwWoWx?_c}~O}_|bGwWoXb}_`CWo]_|upKW?M^}Mwu~`M^}upKW?Hc|m?sW_Wz@?`A~O}_|upH

>  <Molecule Name>
BTM02277

>  <Molecule Name 2>
BTM02277

>  <InChI>
InChI=1S/C37H31BrO8S/c38-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-33(26-7-3-4-8-28(26)47-36(29)44)45-37-32(41)30(39)31(40)34(46-37)35(42)43/h1-16,23,27,30-32,34,37,39-41H,17-18H2,(H,42,43)

>  <InChiKey>
BKXSCOYGMNSLOY-UHFFFAOYSA-N

>  <SMILES>
S1C=2C(C(=C(C1=O)C3C4=C(C=CC=C4)CC(C3)C5=CC=C(C6=CC=C(C=C6)Br)C=C5)OC7OC(C(O)C(O)C7O)C(O)=O)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H31BrO8S

>  <Major_Isotope_Mass>
714.092301

>  <ALogP>
6.0084

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02277

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHELOZJAKXYVBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C=2C(C(=C(C1=O)C3C4=C(C=CC=C4)CC(C3)C5=CC=C(C6=CC=C(C=C6)Br)C=C5)O)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2

>  <Precursor_InChIKey>
JHELOZJAKXYVBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
538.0602

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAp@@HIrVkIMrsZ~ISUUUUT@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}

>  <Molecule Name>
BTM02278

>  <Molecule Name 2>
BTM02278

>  <InChI>
InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)

>  <InChiKey>
ICIZNQNCGFFJFO-UHFFFAOYSA-N

>  <SMILES>
O(CCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O7

>  <Major_Isotope_Mass>
236.089603

>  <ALogP>
-2.3301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02278

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDERNNFJNOPAEC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC

>  <Precursor_InChI>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
BDERNNFJNOPAEC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
60.05751

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
daxB`HSB@HrRPyKUP@@ !BaK_[ms}l@Fp?Xs}lOvL

>  <Molecule Name>
BTM02279

>  <Molecule Name 2>
BTM02279

>  <InChI>
InChI=1S/C3H8O4S/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

>  <InChiKey>
TYRGSDXYMNTMML-UHFFFAOYSA-N

>  <SMILES>
O(CCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H8O4S

>  <Major_Isotope_Mass>
140.01433

>  <ALogP>
-0.7342

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02279

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDERNNFJNOPAEC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC

>  <Precursor_InChI>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
BDERNNFJNOPAEC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
60.05751

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.732 -5.5776 0.0 0
M  V30 2 C 1.732 -5.5776 0.0 0
M  V30 3 Cl 1.732 -6.5776 0.0 0
M  V30 4 Cl 0.732 -5.5776 0.0 0
M  V30 5 C 1.732 -4.5776 0.0 0 CFG=1
M  V30 6 O 2.541 -3.9898 0.0 0
M  V30 7 O 0.923 -3.9898 0.0 0
M  V30 8 C 2.232 -3.0388 0.0 0 CFG=2
M  V30 9 C 1.232 -3.0388 0.0 0 CFG=1
M  V30 10 O 2.541 -2.0877 0.0 0
M  V30 11 C 0.923 -2.0877 0.0 0 CFG=2
M  V30 12 C 1.732 -1.5 0.0 0 CFG=1
M  V30 13 O -0.028 -1.7787 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 O 2.598 0.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 19 O 3.4641 -1.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 4.3301 -2.0 0.0 0
M  V30 22 O 4.3301 0.9999 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 -3.0 0.0 0
M  V30 25 C 5.1961 -1.5 0.0 0
M  V30 26 O 6.0621 0.0 0.0 0
M  V30 27 O 3.4641 -3.5 0.0 0
M  V30 28 O 5.1961 -3.5 0.0 0
M  V30 29 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 8 9
M  V30 30 1 11 12
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@[@JLdYtTufoYpQBHcDQdTabRRRtRTrbfTWAJtt]UUUUUUUTuTpdxaQRuKH@ !B?I_OeQX_PGylVFqGDBTPFa@ZDBUlQ~hoPG{|e?sHPGy@_oqH@a]@_cuW@KxBR@HW?I^}rDA~PKx

>  <Molecule Name>
BTM02280

>  <Molecule Name 2>
BTM02280

>  <InChI>
InChI=1S/C14H19Cl3O12/c15-14(16,17)13-28-9-6(22)7(26-12(9)29-13)2(1-18)25-11-5(21)3(19)4(20)8(27-11)10(23)24/h2-9,11-13,18-22H,1H2,(H,23,24)/t2-,3?,4?,5?,6+,7-,8?,9-,11?,12-,13-/m1/s1

>  <InChiKey>
ITXXZFIYBLAZRR-AJSUVDRPSA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19Cl3O12

>  <Major_Isotope_Mass>
483.994209

>  <ALogP>
-1.7253

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02280

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.4954 -1.6728 0.0 0
M  V30 2 C 6.9954 -2.5388 0.0 0
M  V30 3 Cl 7.8615 -3.0388 0.0 0
M  V30 4 Cl 6.4954 -3.4048 0.0 0
M  V30 5 C 6.1294 -2.0388 0.0 0 CFG=1
M  V30 6 O 6.0249 -1.0443 0.0 0
M  V30 7 O 5.2159 -2.4455 0.0 0
M  V30 8 C 5.0467 -0.8364 0.0 0 CFG=2
M  V30 9 C 4.5467 -1.7024 0.0 0 CFG=1
M  V30 10 O 4.3776 -0.0932 0.0 0
M  V30 11 C 3.5686 -1.4945 0.0 0 CFG=2
M  V30 12 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 13 O 2.8254 -2.1636 0.0 0
M  V30 14 C 2.598 0.0 0.0 0 CFG=2
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 8 9
M  V30 30 1 11 12
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@[@JLdYpTufoYpQBHcDQdTabRRRtrTRbfTWAJtt]UUUUUUUTuTpdxaQRuKH@ !B?DcOra[@PGzlQzqXxAk`I^@exAjlVNhPPG{|ROqWPG{|UpA~OY_|eu?~?M]@_cvWOU\BROrW?I\

>  <Molecule Name>
BTM02281

>  <Molecule Name 2>
BTM02281

>  <InChI>
InChI=1S/C14H19Cl3O12/c15-14(16,17)13-28-9-6(22)7(26-12(9)29-13)2(18)1-25-11-5(21)3(19)4(20)8(27-11)10(23)24/h2-9,11-13,18-22H,1H2,(H,23,24)/t2-,3?,4?,5?,6+,7-,8?,9-,11?,12-,13-/m1/s1

>  <InChiKey>
NEZLHXLQNFDDFD-AJSUVDRPSA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](COC3OC(C(O)=O)C(C(C3O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19Cl3O12

>  <Major_Isotope_Mass>
483.994209

>  <ALogP>
-1.7253

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02281

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.4441 4.3573 0.0 0
M  V30 2 C 9.1941 3.0582 0.0 0
M  V30 3 Cl 10.4932 3.8082 0.0 0
M  V30 4 Cl 9.9441 1.7592 0.0 0
M  V30 5 C 7.8951 2.3082 0.0 0 CFG=1
M  V30 6 O 6.5248 2.9183 0.0 0
M  V30 7 O 7.7383 0.8164 0.0 0
M  V30 8 C 5.5211 1.8036 0.0 0 CFG=2
M  V30 9 C 6.2711 0.5046 0.0 0 CFG=1
M  V30 10 O 4.0539 1.4917 0.0 0
M  V30 11 C 5.2674 -0.6101 0.0 0 CFG=2
M  V30 12 C 3.8971 0.0 0.0 0 CFG=1
M  V30 13 O 5.5793 -2.0773 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0 CFG=2
M  V30 15 C 7.0058 -2.5408 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 8.1206 -1.5371 0.0 0
M  V30 19 C 7.3177 -4.008 0.0 0
M  V30 20 O 0.0 -0.75 0.0 0
M  V30 21 C 9.5471 -2.0006 0.0 0
M  V30 22 O 6.203 -5.0117 0.0 0
M  V30 23 C 8.7443 -4.4715 0.0 0
M  V30 24 C 10.6619 -0.9969 0.0 0
M  V30 25 C 9.859 -3.4679 0.0 0
M  V30 26 O 9.0562 -5.9388 0.0 0
M  V30 27 O 10.35 0.4702 0.0 0
M  V30 28 O 12.0884 -1.4605 0.0 0
M  V30 29 O 11.2856 -3.9314 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 14 16 CFG=3
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 8 9
M  V30 30 1 11 12
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@[@JLd[t\ufoYpQBHcDQdTabRRRRbfRffTWAJtt]UUUUUUUTuTpdxaQRuKH@ !B@h`oraY@@GxlqrrXXNi`iVBeXNhlfNi`@GyKa@JH@m_jhI|Y@GyKAFUor?ajXI|Yg~g@IdlDbpP

>  <Molecule Name>
BTM02282

>  <Molecule Name 2>
BTM02282

>  <InChI>
InChI=1S/C14H19Cl3O12/c15-14(16,17)13-28-9-8(6(2(19)1-18)25-12(9)29-13)27-11-5(22)3(20)4(21)7(26-11)10(23)24/h2-9,11-13,18-22H,1H2,(H,23,24)/t2-,3?,4?,5?,6-,7?,8+,9-,11?,12-,13-/m1/s1

>  <InChiKey>
WTPDSZNAWORXOZ-ODWWWNPESA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1OC3OC(C(O)=O)C(C(C3O)O)O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19Cl3O12

>  <Major_Isotope_Mass>
483.994209

>  <ALogP>
-1.7253

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02282

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.4954 -1.6728 0.0 0
M  V30 2 C 6.9954 -2.5388 0.0 0
M  V30 3 Cl 7.8615 -3.0388 0.0 0
M  V30 4 Cl 6.4954 -3.4048 0.0 0
M  V30 5 C 6.1294 -2.0388 0.0 0 CFG=1
M  V30 6 O 6.0249 -1.0443 0.0 0
M  V30 7 O 5.2159 -2.4455 0.0 0
M  V30 8 C 5.0467 -0.8364 0.0 0 CFG=2
M  V30 9 C 4.5467 -1.7024 0.0 0 CFG=1
M  V30 10 O 4.3776 -0.0932 0.0 0
M  V30 11 C 3.5686 -1.4945 0.0 0 CFG=2
M  V30 12 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 13 O 2.8254 -2.1636 0.0 0
M  V30 14 C 2.598 0.0 0.0 0 CFG=2
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 S 0.0 -0.5 0.0 0
M  V30 19 O -0.4999 0.366 0.0 0
M  V30 20 O 0.4999 -1.366 0.0 0
M  V30 21 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 8 9
M  V30 22 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH`JLdYpTyJBHQDXbHaFQRFIIIKSIR\DkUUUUUUKTpdxaQRuKH@ !B@h`oraY@@GxlqrrXXNi`iVBeXNhlfNi`@GxBb@KW@GxBuqY_KyT@_`

>  <Molecule Name>
BTM02283

>  <Molecule Name 2>
BTM02283

>  <InChI>
InChI=1S/C8H11Cl3O9S/c9-8(10,11)7-19-5-3(13)4(18-6(5)20-7)2(12)1-17-21(14,15)16/h2-7,12-13H,1H2,(H,14,15,16)/t2-,3+,4-,5-,6-,7-/m1/s1

>  <InChiKey>
ZTBSTZGOJLRUNA-IPQSZEQASA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11Cl3O9S

>  <Major_Isotope_Mass>
387.918936

>  <ALogP>
-0.1294

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02283

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.732 -5.5776 0.0 0
M  V30 2 C 1.732 -5.5776 0.0 0
M  V30 3 Cl 1.732 -6.5776 0.0 0
M  V30 4 Cl 0.732 -5.5776 0.0 0
M  V30 5 C 1.732 -4.5776 0.0 0 CFG=1
M  V30 6 O 2.541 -3.9898 0.0 0
M  V30 7 O 0.923 -3.9898 0.0 0
M  V30 8 C 2.232 -3.0388 0.0 0 CFG=2
M  V30 9 C 1.232 -3.0388 0.0 0 CFG=1
M  V30 10 O 2.541 -2.0877 0.0 0
M  V30 11 C 0.923 -2.0877 0.0 0 CFG=2
M  V30 12 C 1.732 -1.5 0.0 0 CFG=1
M  V30 13 O -0.028 -1.7787 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 O 2.598 0.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 S 3.4641 -0.5 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 19 O 2.9641 -1.366 0.0 0
M  V30 20 O 3.9641 0.366 0.0 0
M  V30 21 O 4.3301 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 8 9
M  V30 22 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH`JLdYtTyJBHQDXb@aFQRFIIIKQIR\DkUUUUUUKTpdxaQRuKH@ !B@h`oraY@@GxlqrrXXNi`iVBeXNhlfNi`@GxBupJH@Gx@_be@DLhBup

>  <Molecule Name>
BTM02284

>  <Molecule Name 2>
BTM02284

>  <InChI>
InChI=1S/C8H11Cl3O9S/c9-8(10,11)7-18-5-3(13)4(17-6(5)19-7)2(1-12)20-21(14,15)16/h2-7,12-13H,1H2,(H,14,15,16)/t2-,3+,4-,5-,6-,7-/m1/s1

>  <InChiKey>
HIPSPGBHTOJRTP-IPQSZEQASA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11Cl3O9S

>  <Major_Isotope_Mass>
387.918936

>  <ALogP>
-0.1294

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02284

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.4441 4.3573 0.0 0
M  V30 2 C 9.1941 3.0582 0.0 0
M  V30 3 Cl 10.4932 3.8082 0.0 0
M  V30 4 Cl 9.9441 1.7592 0.0 0
M  V30 5 C 7.8951 2.3082 0.0 0 CFG=1
M  V30 6 O 6.5248 2.9183 0.0 0
M  V30 7 O 7.7383 0.8164 0.0 0
M  V30 8 C 5.5211 1.8036 0.0 0 CFG=2
M  V30 9 C 6.2711 0.5046 0.0 0 CFG=1
M  V30 10 O 4.0539 1.4917 0.0 0
M  V30 11 C 5.2674 -0.6101 0.0 0 CFG=2
M  V30 12 C 3.8971 0.0 0.0 0 CFG=1
M  V30 13 O 5.5793 -2.0773 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0 CFG=2
M  V30 15 S 7.0058 -2.5408 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 6.5423 -3.9674 0.0 0
M  V30 19 O 7.4694 -1.1142 0.0 0
M  V30 20 O 8.4324 -3.0043 0.0 0
M  V30 21 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 2 CFG=3
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 14 16 CFG=3
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 8 9
M  V30 22 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 5 8 9 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH`JLd[tTyJBHQDXbGAFQRFIIIIJJS\DkUUUUUTmTpdxaQRuKH@ !B@h`oraY@@GxlqrrXXNi`iVBeXNhlfNi`@G{@IorH?M^@BUx?zf@@_`

>  <Molecule Name>
BTM02285

>  <Molecule Name 2>
BTM02285

>  <InChI>
InChI=1S/C8H11Cl3O9S/c9-8(10,11)7-18-5-4(20-21(14,15)16)3(2(13)1-12)17-6(5)19-7/h2-7,12-13H,1H2,(H,14,15,16)/t2-,3-,4+,5-,6-,7-/m1/s1

>  <InChiKey>
HJYFFAACMQBLDM-AGZHHQKVSA-N

>  <SMILES>
[C@@H]1(O[C@H]2[C@@H]([C@H]1OS(O)(=O)=O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11Cl3O9S

>  <Major_Isotope_Mass>
387.918936

>  <ALogP>
-0.1294

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02285

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_SMILE>
[C@@H]1(O[C@H]2[C@@H]([C@H]1O)O[C@H](O2)[C@@](Cl)(Cl)Cl)[C@@H](CO)O

>  <Precursor_InChI>
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1

>  <Precursor_InChIKey>
OJYGBLRPYBAHRT-IPQSZEQASA-N

>  <Precursor_Major_Isotope_Mass>
307.9621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 O -1.299 1.5 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkYrJZIQSIZSPq[BUUkUUUUUUUT@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_UToWqZH@gx?_`BH_Xa}_c~H_P

>  <Molecule Name>
BTM02286

>  <Molecule Name 2>
BTM02286

>  <InChI>
InChI=1S/C16H28O8/c1-7-4-5-8(9(17)6-7)16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h7-13,15,17-20H,4-6H2,1-3H3,(H,21,22)

>  <InChiKey>
LKKZCDLWUNZIIV-UHFFFAOYSA-N

>  <SMILES>
C1(C(CC(CC1)C)O)C(C)(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.4275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02286

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CC(CC1)C)O)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -5.3301 1.0 0.0 0
M  V30 21 C -4.3301 2.0 0.0 0
M  V30 22 C -3.3301 1.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 9 11
M  V30 25 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkYR[efu{eiQJRujjjjjjjj@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?mGcWoWNxbGvH_P

>  <Molecule Name>
BTM02287

>  <Molecule Name 2>
BTM02287

>  <InChI>
InChI=1S/C16H28O8/c1-7-4-5-8(16(2,3)22)9(6-7)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h7-13,15,17-19,22H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
WFMMSESEUZVZOV-UHFFFAOYSA-N

>  <SMILES>
C1(C(CC(CC1)C)OC2OC(C(O)=O)C(C(C2O)O)O)C(C)(C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.4275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02287

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CC(CC1)C)O)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 O -2.799 1.5 0.0 0
M  V30 13 C -1.299 3.0 0.0 0
M  V30 14 C 0.2009 1.5 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpSP@cIIChheHdiruUUUT@@ !BPA[JK}^}_`A~O}]}bKwW@gx?_c~t^M^}|wbHoXb}

>  <Molecule Name>
BTM02288

>  <Molecule Name 2>
BTM02288

>  <InChI>
InChI=1S/C10H20O5S/c1-7-4-5-8(10(2,3)11)9(6-7)15-16(12,13)14/h7-9,11H,4-6H2,1-3H3,(H,12,13,14)

>  <InChiKey>
JUFUFCDIPCNBOR-UHFFFAOYSA-N

>  <SMILES>
C1(C(CC(CC1)C)OS(O)(=O)=O)C(C)(C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
0.1684

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02288

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CC(CC1)C)O)C(C)(C)O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.2853 1.4488 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 Br 2.8364 1.0606 0.0 0
M  V30 4 C 4.2853 -1.4488 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 N 4.6735 -2.8977 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 N 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 O -1.299 -4.5 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.75 0.0 0
M  V30 20 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 3 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeQq@J\YHpXirCDQbYEIeBheELhk^jmjjjfh@@ !BPAZUDGx?bOq~Oxb}_`BH?Ha}_`BH@m_|b@JHoWx@_`A~Ox`BbOp

>  <Molecule Name>
BTM02289

>  <Molecule Name 2>
BTM02289

>  <InChI>
InChI=1S/C9H10Br2N2O7/c10-9(11,1-12)8(19)13-6-4(16)2(14)3(15)5(20-6)7(17)18/h2-6,14-16H,(H,13,19)(H,17,18)

>  <InChiKey>
CVRQYWULMVRYJE-UHFFFAOYSA-N

>  <SMILES>
C(#N)C(Br)(Br)C(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10Br2N2O7

>  <Major_Isotope_Mass>
415.885475

>  <ALogP>
-1.0406

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02289

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUIVKBHZENILKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(#N)C(Br)(Br)C(=O)N

>  <Precursor_InChI>
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

>  <Precursor_InChIKey>
UUIVKBHZENILKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.8533

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 2.5 0.0 0
M  V30 13 N 6.9282 6.4999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 N 4.3301 2.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 3 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 3 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZFB@CO@bkljmco`PH`bHXBKHcHhhihdddYeEMdeEKNIHHbJzzfZjZf@@@ !BbKvH@gx?_`BH_]^}bGvH?Gx?u?q~Ox`BbKwWoWx?upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM02290

>  <Molecule Name 2>
BTM02290

>  <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)14(20)15(21)16(8(13)4-23)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
XZUYBFPHKLNLOY-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C(=C1C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl3N5O6S

>  <Major_Isotope_Mass>
534.988687

>  <ALogP>
0.8912

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02290

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N

>  <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

>  <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8815

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 N 4.3301 4.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 8.6602 4.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 N 9.5262 4.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 3 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 3 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZFB@MOHbkljmco`PH``HdbCHcHhhheDecDeMMdeEKNEHHbcjkfZjZf@@@ !Bu?q~@M^}bOsW@gx?u?rHoWx@u{u~O}]}bOsW?Hb}_`CW?Hc|u?rH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM02291

>  <Molecule Name 2>
BTM02291

>  <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)14(20)16(15(21)8(13)4-23)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
VSPYKUVSWFBRRT-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C(=C1C#N)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl3N5O6S

>  <Major_Isotope_Mass>
534.988687

>  <ALogP>
0.8912

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02291

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N

>  <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

>  <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8815

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 5.1961 2.4999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 8.6602 2.4999 0.0 0
M  V30 12 N 4.3301 2.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 N 9.5262 1.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 3 9 12
M  V30 12 1 10 13
M  V30 13 3 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZFB@MK@bkljmco`PH`bHXbC@cHhhiidelheEMdeEKNIHHbKnjfZjZf@@@ !BbOq~@Hb}u?rH@gx?b@I~@Hb}bGu~@Hc|bGvHoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM02292

>  <Molecule Name 2>
BTM02292

>  <InChI>
InChI=1S/C18H16Cl3N5O6S/c19-13-7(3-22)16(8(4-23)14(20)15(13)21)33-6-10(17(30)25-5-12(28)29)26-11(27)2-1-9(24)18(31)32/h9-10H,1-2,5-6,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
OGGQQNVBPAPXHD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl3N5O6S

>  <Major_Isotope_Mass>
534.988687

>  <ALogP>
0.7638

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02292

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N

>  <Precursor_InChI>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

>  <Precursor_InChIKey>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8815

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.9999 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 5.1961 1.5 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 O 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmUDbBea@HB\dbarfjZf`cD !B_g~w_OA||Ovw?_A||Ou~_?A||Ot

>  <Molecule Name>
BTM02293

>  <Molecule Name 2>
BTM02293

>  <InChI>
InChI=1S/C6H12N2O2S/c1-5(11(3)4)8-10-6(9)7-2/h1-4H3/p+1/b8-5-

>  <InChiKey>
ODDBHMUWVHMEBU-YVMONPNESA-O

>  <SMILES>
C(\C)(/[S+](C)C)=N/OC(=O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H13N2O2S

>  <Major_Isotope_Mass>
177.069774

>  <ALogP>
0.2675

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02293

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHXUZOCRWCRNSJ-DAXSKMNVSA-N

>  <Precursor_SMILE>
C(\C)(/SC)=N/OC(=O)NC

>  <Precursor_InChI>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4-

>  <Precursor_InChIKey>
UHXUZOCRWCRNSJ-DAXSKMNVSA-N

>  <Precursor_Major_Isotope_Mass>
162.0462

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.3899 -5.1935 0.0 0
M  V30 2 C 1.9585 -4.7285 0.0 0
M  V30 3 C 1.6456 -3.2563 0.0 0
M  V30 4 C 0.8401 -5.7355 0.0 0
M  V30 5 N 2.7641 -2.2493 0.0 0
M  V30 6 C 0.2142 -2.7912 0.0 0
M  V30 7 C -0.5912 -5.2704 0.0 0
M  V30 8 N 4.2362 -2.5622 0.0 0
M  V30 9 C 2.6067 -0.7525 0.0 0
M  V30 10 Cl -0.0986 -1.3191 0.0 0
M  V30 11 C -0.9041 -3.7983 0.0 0
M  V30 12 C -1.7097 -6.2775 0.0 0
M  V30 13 C 4.9887 -1.2588 0.0 0
M  V30 14 N 1.3033 0.0 0.0 0
M  V30 15 C 3.9817 -0.1403 0.0 0
M  V30 16 F -0.7026 -7.396 0.0 0
M  V30 17 F -2.8281 -7.2846 0.0 0
M  V30 18 F -2.7167 -5.1591 0.0 0
M  V30 19 C 6.4855 -1.1015 0.0 0
M  V30 20 C 1.3033 1.505 0.0 0
M  V30 21 S 4.2946 1.3317 0.0 0
M  V30 22 N 7.9823 -0.9441 0.0 0
M  V30 23 O 2.5628 2.2512 0.0 0
M  V30 24 C 0.0 2.2575 0.0 0
M  V30 25 O 3.2639 2.3513 0.0 0
M  V30 26 C 5.7259 1.7968 0.0 0
M  V30 27 C 2.6067 3.7625 0.0 0
M  V30 28 O -1.3033 1.505 0.0 0
M  V30 29 C 0.0 3.7625 0.0 0
M  V30 30 F 6.191 0.3654 0.0 0
M  V30 31 F 7.1573 2.2619 0.0 0
M  V30 32 F 5.2656 3.1744 0.0 0
M  V30 33 C 3.9101 4.5151 0.0 0
M  V30 34 C 1.3033 4.5151 0.0 0
M  V30 35 O -1.3033 4.5151 0.0 0
M  V30 36 O 5.204 3.8702 0.0 0
M  V30 37 O 3.9101 6.0201 0.0 0
M  V30 38 O 1.3033 6.0201 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 3 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 29 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 11
M  V30 39 1 13 15
M  V30 40 1 29 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQRNI@BNKJfamd\RZPHbRH|d@iBJPJBKiAzP~dLbbbTTRTLbRjbfTtbflSBacatLDEQLuU]MUUTtT@@@ !BR?U~~tnrUOUK}TousondZg{{R{IKloaIq`B|XtouoRpBKFkka@ZxKfkk[OvV~FjdHkNDAfN|a@ZxKlX{jyUl?Y[xeocInxPFa@X

>  <Molecule Name>
BTM02294

>  <Molecule Name 2>
BTM02294

>  <InChI>
InChI=1S/C18H12Cl2F6N4O7S/c19-5-1-4(17(21,22)23)2-6(20)8(5)30-14(13(7(3-27)29-30)38(36)18(24,25)26)28-15-11(33)9(31)10(32)12(37-15)16(34)35/h1-2,9-12,15,28,31-33H,(H,34,35)

>  <InChiKey>
XIVSBDOCNZQAJA-UHFFFAOYSA-N

>  <SMILES>
N1(C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C(=C(S(C(F)(F)F)=O)C(=N1)C#N)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H12Cl2F6N4O7S

>  <Major_Isotope_Mass>
611.970794

>  <ALogP>
4.2909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02294

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C(=C(S(C(F)(F)F)=O)C(=N1)C#N)N

>  <Precursor_InChI>
InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2

>  <Precursor_InChIKey>
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
435.9387

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 O 16.8874 0.0 0.0 0
M  V30 13 O 6.4951 1.5 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 10.3923 3.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 11.6913 4.5 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 12.9903 3.75 0.0 0
M  V30 20 O 11.6913 6.0 0.0 0
M  V30 21 N 2.598 -2.25 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}qr@JJKKQdy[t@QdbRbRbTqRTTljjiejijX@@ !BuwvH_]\Bb@KW_Wx@bGwW@m_|bOrH@gx@uwu~@M_|bOsW_Xa}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM02295

>  <Molecule Name 2>
BTM02295

>  <InChI>
InChI=1S/C13H21N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h4,8-9H,1-3,5-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

>  <InChiKey>
RDNSBKKJIQKSJT-UHFFFAOYSA-N

>  <SMILES>
C(CC=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O7S

>  <Major_Isotope_Mass>
363.110021

>  <ALogP>
-2.8121

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02295

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGINCPLSRVDWNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC=O

>  <Precursor_InChI>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

>  <Precursor_InChIKey>
HGINCPLSRVDWNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
56.02621

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 4.0 0.0 0
M  V30 2 C 4.3301 3.0 0.0 0
M  V30 3 C 4.3301 2.0 0.0 0
M  V30 4 C 5.1961 2.5 0.0 0
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 S 5.1961 1.5 0.0 0
M  V30 8 C 2.598 3.0 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 0.866 2.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 6.0621 -1.9999 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 4.3301 -2.9999 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 3.4641 -3.4999 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 2.598 -2.9999 0.0 0
M  V30 27 C 3.4641 -4.4999 0.0 0
M  V30 28 O 4.3301 -5.0 0.0 0
M  V30 29 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 3 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 3 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkghq@JZLF_h}GlxLQ`QdTbRrRTrbfrRbeeUuUuLuTuL@@ !BmGbt^}_|bOrt^}]}bGwW?Hc|uwvH?M_|_c?W_Xa}uwu~O}_|_c?W_]]}u?sW?Gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM02296

>  <Molecule Name 2>
BTM02296

>  <InChI>
InChI=1S/C16H22BrN5O6S/c17-16(8-19,4-1-5-18)9-29-7-11(14(26)21-6-13(24)25)22-12(23)3-2-10(20)15(27)28/h10-11H,1-4,6-7,9,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
BMAVUGKNEBQGBY-UHFFFAOYSA-N

>  <SMILES>
N#CC(Br)(CCC#N)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22BrN5O6S

>  <Major_Isotope_Mass>
491.047417

>  <ALogP>
-1.6908

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02296

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
N#CC(Br)(CCC#N)CBr

>  <Precursor_InChI>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

>  <Precursor_InChIKey>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.8897

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.889 2.0002 0.0 0
M  V30 2 C 0.6912 3.1008 0.0 0
M  V30 3 O 1.732 3.4999 0.0 0
M  V30 4 C -0.0506 3.4743 0.0 0 CFG=2
M  V30 5 C 2.5534 3.1268 0.0 0 CFG=2
M  V30 6 C -0.9642 3.0676 0.0 0
M  V30 7 C 0.0538 4.4689 0.0 0 CFG=2
M  V30 8 C 2.598 1.9999 0.0 0
M  V30 9 C 3.4641 3.4999 0.0 0
M  V30 10 C -1.7732 3.6554 0.0 0
M  V30 11 O 0.9198 3.9689 0.0 0
M  V30 12 C 0.8628 5.0566 0.0 0
M  V30 13 C -0.7551 5.0566 0.0 0 CFG=1
M  V30 14 C 3.4641 1.5 0.0 0 CFG=1
M  V30 15 C 4.3301 3.0 0.0 0 CFG=2
M  V30 16 C -1.6687 4.6499 0.0 0 CFG=2
M  V30 17 C -2.6867 3.2487 0.0 0
M  V30 18 C 1.0204 2.9121 0.0 0
M  V30 19 C 0.9194 6.012 0.0 0
M  V30 20 C 0.46 6.01 0.0 0
M  V30 21 O -0.4461 6.0077 0.0 0
M  V30 22 O 2.7212 1.1922 0.0 0
M  V30 23 O 4.3301 2.0 0.0 0
M  V30 24 C 4.3301 1.0 0.0 0
M  V30 25 C 5.1961 3.5 0.0 0
M  V30 26 O -2.4777 5.2377 0.0 0
M  V30 27 O 0.0538 2.4689 0.0 0
M  V30 28 C 1.7858 2.4689 0.0 0
M  V30 29 C 1.732 6.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0 CFG=1
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 5.1961 4.5 0.0 0
M  V30 33 C 0.0538 1.4689 0.0 0
M  V30 34 O 2.8154 2.8315 0.0 0
M  V30 35 C 1.7858 1.4689 0.0 0
M  V30 36 C 2.598 6.0 0.0 0
M  V30 37 C 3.4641 -0.4999 0.0 0 CFG=2
M  V30 38 C 1.732 -0.5 0.0 0 CFG=2
M  V30 39 C 4.3301 5.0 0.0 0
M  V30 40 C -0.8121 0.9689 0.0 0
M  V30 41 C 0.9198 0.9689 0.0 0
M  V30 42 O 2.8024 0.8175 0.0 0
M  V30 43 C 3.4641 6.5 0.0 0 CFG=1
M  V30 44 C 3.4641 -1.4999 0.0 0
M  V30 45 C 1.732 -1.5 0.0 0
M  V30 46 C 0.6429 0.0 0.0 0
M  V30 47 C 4.3301 6.0 0.0 0 CFG=2
M  V30 48 C 3.4641 4.5 0.0 0
M  V30 49 O -1.6782 1.4689 0.0 0
M  V30 50 O -0.8121 -0.031 0.0 0
M  V30 51 O 1.0059 0.1564 0.0 0
M  V30 52 C 3.4641 7.5 0.0 0
M  V30 53 C 0.866 -2.0 0.0 0
M  V30 54 O 5.1961 6.5 0.0 0
M  V30 55 C 5.1961 7.5 0.0 0 CFG=2
M  V30 56 O 6.0621 8.0 0.0 0
M  V30 57 C 4.3301 8.0 0.0 0
M  V30 58 C 6.0621 9.0 0.0 0 CFG=2
M  V30 59 C 4.3301 9.0 0.0 0 CFG=1
M  V30 60 C 5.1961 9.5 0.0 0 CFG=1
M  V30 61 C 6.9282 9.5 0.0 0
M  V30 62 O 3.4641 9.5 0.0 0
M  V30 63 O 5.1961 10.5 0.0 0
M  V30 64 C 2.598 9.0 0.0 0
M  V30 65 C 4.3301 11.0 0.0 0 CFG=2
M  V30 66 O 4.3301 12.0 0.0 0
M  V30 67 C 3.4641 10.5 0.0 0
M  V30 68 C 3.4641 12.5 0.0 0 CFG=2
M  V30 69 C 2.598 11.0 0.0 0 CFG=1
M  V30 70 C 2.598 12.0 0.0 0 CFG=1
M  V30 71 C 3.4641 13.5 0.0 0
M  V30 72 O 1.732 10.5 0.0 0
M  V30 73 O 1.732 12.5 0.0 0
M  V30 74 C 1.732 9.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6 CFG=3
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 7 12
M  V30 12 1 13 7
M  V30 13 1 14 8 CFG=1
M  V30 14 1 15 9
M  V30 15 1 16 10
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21 CFG=1
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 14 24
M  V30 24 1 15 25
M  V30 25 1 16 26 CFG=1
M  V30 26 1 18 27
M  V30 27 1 18 28
M  V30 28 1 19 29
M  V30 29 1 30 22 CFG=1
M  V30 30 2 24 31
M  V30 31 1 25 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 2 29 36
M  V30 36 1 37 30
M  V30 37 1 38 30
M  V30 38 2 32 39
M  V30 39 1 33 40
M  V30 40 1 33 41
M  V30 41 1 35 42
M  V30 42 1 43 36
M  V30 43 1 37 44 CFG=3
M  V30 44 1 38 45
M  V30 45 1 38 46 CFG=3
M  V30 46 1 47 39
M  V30 47 1 39 48
M  V30 48 2 40 49
M  V30 49 1 40 50
M  V30 50 1 41 51
M  V30 51 1 43 52 CFG=3
M  V30 52 1 45 53
M  V30 53 1 47 54 CFG=3
M  V30 54 1 55 54 CFG=1
M  V30 55 1 55 56
M  V30 56 1 55 57
M  V30 57 1 58 56
M  V30 58 1 59 57
M  V30 59 1 60 58
M  V30 60 1 58 61 CFG=3
M  V30 61 1 59 62 CFG=3
M  V30 62 1 60 63 CFG=1
M  V30 63 1 62 64
M  V30 64 1 65 63 CFG=1
M  V30 65 1 65 66
M  V30 66 1 65 67
M  V30 67 1 68 66
M  V30 68 1 69 67
M  V30 69 1 70 68
M  V30 70 1 68 71 CFG=3
M  V30 71 1 69 72 CFG=3
M  V30 72 1 70 73 CFG=1
M  V30 73 1 72 74
M  V30 74 1 13 16
M  V30 75 1 15 23 CFG=1
M  V30 76 1 20 21
M  V30 77 1 31 37
M  V30 78 1 35 41
M  V30 79 1 43 47
M  V30 80 1 59 60
M  V30 81 1 69 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 4 5 7 13 14 15 16 30 37 38 43 47 55 58 59 60 65 68 69 70)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
geLT@T@@@BAPTjMIbrEJCQdu[m^_P^HdhRDRDaDbDQHQHQHaDrDKDqHQHqHqDRDaHSLpTaDRDSDrDQHQLL^GCSHT^DdPiTzW[bMEjjfjjfjjjfjZZjjfjjjjjjjjjjhi`QALDXebNExUrDeRRjNdvTyKin`EXTQeFXHdbjT@ !B_aO}qWsE_Yi|fgxS_bq}qWsEeKImCWsE?Yi}fgxS_Ih@X~LrAhMqXwrZ_\U}fgwEjMv|Fg{c?\U~KGxl_aM|qWteoBU~DwvZ_Ii|qWpZ_nN~DwwE_bq~KGsE_aM|fgxl_LU|qWxS_Ii}qWxS?\U|qWxS_aM|qWwE_LU~DwxS_\W}fgxS_\U}qWxS?Yi~D?wE?\T

>  <Molecule Name>
BTM02297

>  <Molecule Name 2>
BTM02297

>  <InChI>
InChI=1S/C54H80O20/c1-11-25(2)46-28(5)17-18-53(73-46)23-34-20-33(72-53)16-15-27(4)45(69-39-22-37(64-10)47(31(8)67-39)70-38-21-36(63-9)41(56)30(7)66-38)26(3)13-12-14-32-24-65-49-40(55)29(6)19-35(51(62)68-34)54(32,49)74-52-44(59)42(57)43(58)48(71-52)50(60)61/h12-15,17-19,25-26,28,30-31,33-49,52,55-59H,11,16,20-24H2,1-10H3,(H,60,61)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43?,44?,45-,46+,47-,48?,49+,52?,53+,54+/m0/s1

>  <InChiKey>
XFBKWVKIJRVEFA-CGLJAONRSA-N

>  <SMILES>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)OC8OC(C(O)=O)C(C(C8O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C54H80O20

>  <Major_Isotope_Mass>
1048.524295

>  <ALogP>
-2.6315

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02297

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_SMILE>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Precursor_InChI>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <Precursor_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_Major_Isotope_Mass>
872.4922

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3355 3.0049 0.0 0
M  V30 2 C 1.3009 4.5067 0.0 0
M  V30 3 O 2.6019 5.2579 0.0 0
M  V30 4 C -0.0761 5.2194 0.0 0 CFG=2
M  V30 5 C 3.9029 4.5067 0.0 0 CFG=2
M  V30 6 C -1.4485 4.6084 0.0 0
M  V30 7 C 0.0808 6.7134 0.0 0 CFG=2
M  V30 8 C 3.9029 3.0045 0.0 0
M  V30 9 C 5.2039 5.2579 0.0 0
M  V30 10 C -2.6638 5.4914 0.0 0
M  V30 11 O 1.3818 5.9623 0.0 0
M  V30 12 C 1.2962 7.5964 0.0 0
M  V30 13 C -1.1344 7.5964 0.0 0 CFG=1
M  V30 14 C 5.2039 2.2533 0.0 0 CFG=1
M  V30 15 C 6.5049 4.5067 0.0 0 CFG=2
M  V30 16 C -2.5068 6.9854 0.0 0 CFG=2
M  V30 17 C -4.0362 4.8803 0.0 0
M  V30 18 C 1.3811 9.0316 0.0 0
M  V30 19 C 0.691 9.0286 0.0 0
M  V30 20 O -0.6702 9.0251 0.0 0
M  V30 21 O 3.9029 1.5022 0.0 0
M  V30 22 O 6.5049 3.0045 0.0 0
M  V30 23 C 6.5049 1.5022 0.0 0
M  V30 24 C 7.8059 5.2579 0.0 0
M  V30 25 O -3.7221 7.8684 0.0 0
M  V30 26 C 2.6019 9.7646 0.0 0
M  V30 27 C 3.9029 0.0 0.0 0 CFG=1
M  V30 28 C 6.5049 0.0 0.0 0
M  V30 29 C 7.8059 6.7601 0.0 0
M  V30 30 C -3.5651 9.3624 0.0 0
M  V30 31 C 3.9029 9.0135 0.0 0
M  V30 32 C 5.2039 -0.7511 0.0 0 CFG=2
M  V30 33 C 2.6019 -0.7511 0.0 0 CFG=2
M  V30 34 C 6.5049 7.5112 0.0 0
M  V30 35 O -2.1927 9.9734 0.0 0
M  V30 36 C -4.7805 10.2454 0.0 0
M  V30 37 C 5.2039 9.7646 0.0 0 CFG=1
M  V30 38 C 5.2039 -2.2533 0.0 0
M  V30 39 C 1.3009 0.0 0.0 0
M  V30 40 C 2.6019 -2.2533 0.0 0
M  V30 41 C 6.5049 9.0135 0.0 0 CFG=2
M  V30 42 C 5.2039 6.7601 0.0 0
M  V30 43 C -2.0357 11.4675 0.0 0
M  V30 44 O -6.1528 9.6344 0.0 0
M  V30 45 C -4.6234 11.7395 0.0 0
M  V30 46 C 5.2039 11.2669 0.0 0
M  V30 47 C 0.0 -0.7511 0.0 0
M  V30 48 O 7.8059 9.7646 0.0 0
M  V30 49 C -0.6633 12.0785 0.0 0
M  V30 50 C -3.2511 12.3505 0.0 0
M  V30 51 O -5.8388 12.6225 0.0 0
M  V30 52 C 7.8059 11.2669 0.0 0 CFG=2
M  V30 53 O 0.5519 11.1955 0.0 0
M  V30 54 O -0.5063 13.5725 0.0 0
M  V30 55 O -3.094 13.8445 0.0 0
M  V30 56 O 9.1069 12.018 0.0 0
M  V30 57 C 6.5049 12.018 0.0 0
M  V30 58 C 9.1069 13.5203 0.0 0 CFG=2
M  V30 59 C 6.5049 13.5203 0.0 0 CFG=1
M  V30 60 C 7.8059 14.2714 0.0 0 CFG=1
M  V30 61 C 10.4079 14.2714 0.0 0
M  V30 62 O 5.2039 14.2714 0.0 0
M  V30 63 O 7.8059 15.7737 0.0 0
M  V30 64 C 3.9029 13.5203 0.0 0
M  V30 65 C 6.5049 16.5248 0.0 0 CFG=2
M  V30 66 O 6.5049 18.027 0.0 0
M  V30 67 C 5.2039 15.7737 0.0 0
M  V30 68 C 5.2039 18.7782 0.0 0 CFG=2
M  V30 69 C 3.9029 16.5248 0.0 0 CFG=1
M  V30 70 C 3.9029 18.027 0.0 0 CFG=1
M  V30 71 C 5.2039 20.2804 0.0 0
M  V30 72 O 2.6019 15.7737 0.0 0
M  V30 73 O 2.6019 18.7782 0.0 0
M  V30 74 C 2.6019 14.2714 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6 CFG=3
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 7 12
M  V30 12 1 13 7
M  V30 13 1 14 8
M  V30 14 1 15 9
M  V30 15 1 16 10
M  V30 16 1 10 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20 CFG=1
M  V30 20 1 14 21 CFG=3
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 15 24
M  V30 24 1 16 25 CFG=1
M  V30 25 1 18 26
M  V30 26 1 27 21 CFG=1
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 32 27
M  V30 32 1 33 27
M  V30 33 2 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 37 31
M  V30 37 1 32 38 CFG=3
M  V30 38 1 33 39
M  V30 39 1 33 40 CFG=1
M  V30 40 1 41 34
M  V30 41 1 34 42
M  V30 42 1 35 43
M  V30 43 1 36 44
M  V30 44 1 36 45
M  V30 45 1 37 46 CFG=3
M  V30 46 1 39 47
M  V30 47 1 41 48 CFG=3
M  V30 48 1 43 49
M  V30 49 1 43 50
M  V30 50 1 45 51
M  V30 51 1 52 48 CFG=1
M  V30 52 2 49 53
M  V30 53 1 49 54
M  V30 54 1 50 55
M  V30 55 1 52 56
M  V30 56 1 52 57
M  V30 57 1 58 56
M  V30 58 1 59 57
M  V30 59 1 60 58
M  V30 60 1 58 61 CFG=3
M  V30 61 1 59 62 CFG=3
M  V30 62 1 60 63 CFG=1
M  V30 63 1 62 64
M  V30 64 1 65 63 CFG=1
M  V30 65 1 65 66
M  V30 66 1 65 67
M  V30 67 1 68 66
M  V30 68 1 69 67
M  V30 69 1 70 68
M  V30 70 1 68 71 CFG=3
M  V30 71 1 69 72 CFG=3
M  V30 72 1 70 73 CFG=1
M  V30 73 1 72 74
M  V30 74 1 13 16
M  V30 75 1 15 22 CFG=1
M  V30 76 1 19 20
M  V30 77 1 28 32
M  V30 78 1 37 41
M  V30 79 1 45 50
M  V30 80 1 59 60
M  V30 81 1 69 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 4 5 7 13 14 15 16 27 32 33 37 41 52 58 59 60 65 68 69 70)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
geLT@T@@@BAQdJUAbKUzSEjs[m^_P^HgHheEDiDeMDiDl\deLhdhheEmibhmJeDlmDeDlX|NJbSIl~DaQjLnwDZKUUMUTuUUMMMUUUUUSUUUUUUUUUQS@bBXHqKD\Kped~HDbTEKLirWS]@JphcJLpAJy@h !B_e}WoTb}UpIH@gy__dBWoTb}R@I[btb}U?qW?Gy_ROr_uMHOFQ}H@e^}UpIWoTb}U{u~PGy@_e}H?Gy_U?qH?Db}_`CHOY^}_dA~PDb}_e}H@lc|oe~H?Gy_ROqWoWy@rCuHOWy_UpKH?L`BU{uHoW{__m}HoU^}RKu~Wwy_U{uW?Gy_U{uWoWy_U?q~Wu^}U{t

>  <Molecule Name>
BTM02298

>  <Molecule Name 2>
BTM02298

>  <InChI>
InChI=1S/C54H80O20/c1-11-25(2)45-28(5)17-18-53(74-45)23-34-20-33(73-53)16-15-27(4)44(69-39-22-37(64-10)47(31(8)67-39)70-38-21-36(63-9)40(55)30(7)66-38)26(3)13-12-14-32-24-65-49-46(29(6)19-35(51(61)68-34)54(32,49)62)71-52-43(58)41(56)42(57)48(72-52)50(59)60/h12-15,17-19,25-26,28,30-31,33-49,52,55-58,62H,11,16,20-24H2,1-10H3,(H,59,60)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41?,42?,43?,44-,45+,46+,47-,48?,49+,52?,53+,54+/m0/s1

>  <InChiKey>
FLSDNRWVIVGBRJ-XNYBHXGNSA-N

>  <SMILES>
[C@@]\12([C@@H]3OC/C1=C\C=C\[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3OC7OC(C(O)=O)C(C(C7O)O)O)C)=O)C[C@]8(O6)O[C@@H]([C@H](C=C8)C)[C@H](CC)C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C54H80O20

>  <Major_Isotope_Mass>
1048.524295

>  <ALogP>
-2.6315

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02298

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_SMILE>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Precursor_InChI>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <Precursor_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_Major_Isotope_Mass>
872.4922

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 81 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.3355 3.0049 0.0 0
M  V30 2 C 1.3009 4.5067 0.0 0
M  V30 3 O 2.6019 5.2579 0.0 0
M  V30 4 C -0.0761 5.2194 0.0 0 CFG=2
M  V30 5 C 3.9029 4.5067 0.0 0 CFG=2
M  V30 6 C -1.4485 4.6084 0.0 0
M  V30 7 C 0.0808 6.7134 0.0 0 CFG=2
M  V30 8 C 3.9029 3.0045 0.0 0
M  V30 9 C 5.2039 5.2579 0.0 0
M  V30 10 C -2.6638 5.4914 0.0 0
M  V30 11 O 1.3818 5.9623 0.0 0
M  V30 12 C 1.2962 7.5964 0.0 0
M  V30 13 C -1.1344 7.5964 0.0 0 CFG=1
M  V30 14 C 5.2039 2.2533 0.0 0 CFG=1
M  V30 15 C 6.5049 4.5067 0.0 0 CFG=2
M  V30 16 C -2.5068 6.9854 0.0 0 CFG=2
M  V30 17 C -4.0362 4.8803 0.0 0
M  V30 18 C 1.3811 9.0316 0.0 0
M  V30 19 C 0.691 9.0286 0.0 0
M  V30 20 O -0.6702 9.0251 0.0 0
M  V30 21 O 3.9029 1.5022 0.0 0
M  V30 22 O 6.5049 3.0045 0.0 0
M  V30 23 C 6.5049 1.5022 0.0 0
M  V30 24 C 7.8059 5.2579 0.0 0
M  V30 25 O -3.7221 7.8684 0.0 0
M  V30 26 C 2.6019 9.7646 0.0 0
M  V30 27 C 3.9029 0.0 0.0 0 CFG=1
M  V30 28 C 6.5049 0.0 0.0 0
M  V30 29 C 7.8059 6.7601 0.0 0
M  V30 30 C 3.9029 9.0135 0.0 0
M  V30 31 C 5.2039 -0.7511 0.0 0 CFG=2
M  V30 32 C 2.6019 -0.7511 0.0 0 CFG=2
M  V30 33 C 6.5049 7.5112 0.0 0
M  V30 34 C 5.2039 9.7646 0.0 0 CFG=1
M  V30 35 C 5.2039 -2.2533 0.0 0
M  V30 36 C 1.3009 0.0 0.0 0
M  V30 37 C 2.6019 -2.2533 0.0 0
M  V30 38 C 6.5049 9.0135 0.0 0 CFG=2
M  V30 39 C 5.2039 6.7601 0.0 0
M  V30 40 C 5.2039 11.2669 0.0 0
M  V30 41 C 0.0 -0.7511 0.0 0
M  V30 42 O 7.8059 9.7646 0.0 0
M  V30 43 C 7.8059 11.2669 0.0 0 CFG=2
M  V30 44 O 9.1069 12.018 0.0 0
M  V30 45 C 6.5049 12.018 0.0 0
M  V30 46 C 9.1069 13.5203 0.0 0 CFG=2
M  V30 47 C 6.5049 13.5203 0.0 0 CFG=1
M  V30 48 C 7.8059 14.2714 0.0 0 CFG=1
M  V30 49 C 10.4079 14.2714 0.0 0
M  V30 50 O 5.2039 14.2714 0.0 0
M  V30 51 O 7.8059 15.7737 0.0 0
M  V30 52 C 3.9029 13.5203 0.0 0
M  V30 53 C 6.5049 16.5248 0.0 0 CFG=2
M  V30 54 O 6.5049 18.027 0.0 0
M  V30 55 C 5.2039 15.7737 0.0 0
M  V30 56 C 5.2039 18.7782 0.0 0 CFG=2
M  V30 57 C 3.9029 16.5248 0.0 0 CFG=1
M  V30 58 C 3.9029 18.027 0.0 0 CFG=1
M  V30 59 C 5.2039 20.2804 0.0 0
M  V30 60 O 2.6019 15.7737 0.0 0
M  V30 61 O 2.6019 18.7782 0.0 0
M  V30 62 C 2.6019 14.2714 0.0 0
M  V30 63 C 2.6019 20.2804 0.0 0
M  V30 64 O 3.9029 21.0316 0.0 0
M  V30 65 C 1.3009 21.0316 0.0 0
M  V30 66 C 3.9029 22.5338 0.0 0
M  V30 67 O 0.0 20.2804 0.0 0
M  V30 68 C 1.3009 22.5338 0.0 0
M  V30 69 C 5.2039 23.2849 0.0 0
M  V30 70 C 2.6019 23.2849 0.0 0
M  V30 71 O 0.0 23.2849 0.0 0
M  V30 72 O 6.5049 22.5338 0.0 0
M  V30 73 O 5.2039 24.7872 0.0 0
M  V30 74 O 2.6019 24.7872 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6 CFG=3
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 7 12
M  V30 12 1 13 7
M  V30 13 1 14 8
M  V30 14 1 15 9
M  V30 15 1 16 10
M  V30 16 1 10 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20 CFG=1
M  V30 20 1 14 21 CFG=3
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 15 24
M  V30 24 1 16 25 CFG=1
M  V30 25 1 18 26
M  V30 26 1 27 21 CFG=1
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 31 27
M  V30 31 1 32 27
M  V30 32 2 29 33
M  V30 33 1 34 30
M  V30 34 1 31 35 CFG=3
M  V30 35 1 32 36
M  V30 36 1 32 37 CFG=1
M  V30 37 1 38 33
M  V30 38 1 33 39
M  V30 39 1 34 40 CFG=3
M  V30 40 1 36 41
M  V30 41 1 38 42 CFG=3
M  V30 42 1 43 42 CFG=1
M  V30 43 1 43 44
M  V30 44 1 43 45
M  V30 45 1 46 44
M  V30 46 1 47 45
M  V30 47 1 48 46
M  V30 48 1 46 49 CFG=3
M  V30 49 1 47 50 CFG=3
M  V30 50 1 48 51 CFG=1
M  V30 51 1 50 52
M  V30 52 1 53 51 CFG=1
M  V30 53 1 53 54
M  V30 54 1 53 55
M  V30 55 1 56 54
M  V30 56 1 57 55
M  V30 57 1 58 56
M  V30 58 1 56 59 CFG=3
M  V30 59 1 57 60 CFG=3
M  V30 60 1 58 61 CFG=1
M  V30 61 1 60 62
M  V30 62 1 61 63
M  V30 63 1 63 64
M  V30 64 1 63 65
M  V30 65 1 64 66
M  V30 66 1 65 67
M  V30 67 1 65 68
M  V30 68 1 66 69
M  V30 69 1 66 70
M  V30 70 1 68 71
M  V30 71 2 69 72
M  V30 72 1 69 73
M  V30 73 1 70 74
M  V30 74 1 13 16
M  V30 75 1 15 22 CFG=1
M  V30 76 1 19 20
M  V30 77 1 28 31
M  V30 78 1 34 38
M  V30 79 1 47 48
M  V30 80 1 57 58
M  V30 81 1 68 70
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 4 5 7 13 14 15 16 27 31 32 34 38 43 46 47 48 53 56 57 58)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
geLT@T@@@BAQdJUAdkUFSUmq{|aX|QLgHheEDiDeMDiDl\lideEEmUDeDlmDeDlmDhieDX|NJbSIl^PjSktNgXZKUUMUTuUULtuUUUUUUUUUUUTuUUQS@bBXHqKD\Kped^KxhTiITkR]SuBr{H]ItpAHy_H !B_e}WoTb}U?qH?Gy__dBWoTb}R@I[btb}UpIW?Gy_ROr_uMHOFQ}H?E^}U?qWoTb}U{u~PGy@_e}~Wu\BR@IHoY^}_dA~PDb}_e}H?Gy_ROqWoWy_U{uHoW{__m}HoU^}RKu~Wwy_U{uW@gy_U{uWoWy_UpI~Wu^}U{uW?Gx@esvW?Gy_u?q~PI\}UsuH@i_|e?p

>  <Molecule Name>
BTM02299

>  <Molecule Name 2>
BTM02299

>  <InChI>
InChI=1S/C54H80O20/c1-11-25(2)45-28(5)17-18-53(74-45)23-34-20-33(73-53)16-15-27(4)44(26(3)13-12-14-32-24-65-49-40(55)29(6)19-35(51(61)68-34)54(32,49)62)69-38-21-36(63-9)46(30(7)66-38)70-39-22-37(64-10)47(31(8)67-39)71-52-43(58)41(56)42(57)48(72-52)50(59)60/h12-15,17-19,25-26,28,30-31,33-49,52,55-58,62H,11,16,20-24H2,1-10H3,(H,59,60)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44-,45+,46-,47-,48?,49+,52?,53+,54+/m0/s1

>  <InChiKey>
AZXYAOKUHNUION-OZABABDMSA-N

>  <SMILES>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)OC6OC(C(O)=O)C(C(C6O)O)O)OC)OC)/C(/C)=C/C[C@@H]7C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]8(O7)O[C@@H]([C@H](C=C8)C)[C@H](CC)C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C54H80O20

>  <Major_Isotope_Mass>
1048.524295

>  <ALogP>
-2.6315

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02299

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_SMILE>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Precursor_InChI>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <Precursor_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_Major_Isotope_Mass>
872.4922

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.2786 -11.1509 0.0 0
M  V30 2 O 8.8897 -9.7782 0.0 0
M  V30 3 O 7.6674 -12.5235 0.0 0
M  V30 4 O 6.9059 -10.5397 0.0 0
M  V30 5 O 9.6512 -11.762 0.0 0
M  V30 6 C 6.7489 -9.0454 0.0 0 CFG=2
M  V30 7 C 5.3762 -8.4343 0.0 0
M  V30 8 C 7.9644 -8.1623 0.0 0 CFG=1
M  V30 9 C 5.2192 -6.94 0.0 0
M  V30 10 C 4.1606 -9.3175 0.0 0
M  V30 11 O 9.4341 -8.4747 0.0 0
M  V30 12 C 7.8074 -6.668 0.0 0 CFG=1
M  V30 13 C 6.4347 -6.0568 0.0 0 CFG=2
M  V30 14 C 10.118 -7.2973 0.0 0
M  V30 15 O 7.8074 -5.1654 0.0 0
M  V30 16 C 9.18 -6.0568 0.0 0
M  V30 17 C 6.5061 -4.5076 0.0 0
M  V30 18 C 10.4656 -6.701 0.0 0
M  V30 19 O 5.2225 -3.7265 0.0 0
M  V30 20 O 7.8074 -3.7563 0.0 0
M  V30 21 C 11.7111 -6.0101 0.0 0
M  V30 22 C 7.8074 -2.2538 0.0 0 CFG=2
M  V30 23 C 11.7111 -4.5076 0.0 0
M  V30 24 C 6.5061 -1.5025 0.0 0
M  V30 25 C 9.1086 -1.5025 0.0 0
M  V30 26 C 13.0123 -3.7563 0.0 0 CFG=1
M  V30 27 C 6.5061 0.0 0.0 0 CFG=1
M  V30 28 C 9.1086 0.0 0.0 0 CFG=2
M  V30 29 C 13.0123 -2.2538 0.0 0 CFG=2
M  V30 30 C 14.3136 -4.5076 0.0 0
M  V30 31 O 5.2049 -0.7512 0.0 0
M  V30 32 O 7.8074 0.7512 0.0 0
M  V30 33 C 6.5061 1.5025 0.0 0
M  V30 34 C 10.4099 0.7512 0.0 0
M  V30 35 O 14.3136 -1.5025 0.0 0
M  V30 36 C 11.7111 -1.5025 0.0 0
M  V30 37 C 3.9037 0.0 0.0 0 CFG=1
M  V30 38 C 5.2049 2.2538 0.0 0
M  V30 39 C 11.7111 0.0 0.0 0
M  V30 40 C 14.3136 0.0 0.0 0 CFG=2
M  V30 41 C 10.4099 -2.2538 0.0 0
M  V30 42 C 3.9037 1.5025 0.0 0 CFG=2
M  V30 43 C 2.6024 -0.7512 0.0 0 CFG=2
M  V30 44 O 15.6148 0.7512 0.0 0
M  V30 45 C 13.0123 0.7512 0.0 0
M  V30 46 C 2.6024 2.2538 0.0 0
M  V30 47 C 1.3012 0.0 0.0 0
M  V30 48 C 2.6024 -2.2538 0.0 0
M  V30 49 C 15.6148 2.2538 0.0 0 CFG=2
M  V30 50 C 13.0123 2.2538 0.0 0 CFG=1
M  V30 51 C 0.0 -0.7512 0.0 0
M  V30 52 C 14.3136 3.005 0.0 0 CFG=1
M  V30 53 C 16.916 3.005 0.0 0
M  V30 54 O 11.7111 3.005 0.0 0
M  V30 55 O 14.3136 4.5076 0.0 0
M  V30 56 C 10.4099 2.2538 0.0 0
M  V30 57 C 13.0123 5.2588 0.0 0 CFG=2
M  V30 58 O 13.0123 6.7614 0.0 0
M  V30 59 C 11.7111 4.5076 0.0 0
M  V30 60 C 11.7111 7.5127 0.0 0 CFG=2
M  V30 61 C 10.4099 5.2588 0.0 0 CFG=1
M  V30 62 C 10.4099 6.7614 0.0 0 CFG=1
M  V30 63 C 11.7111 9.0152 0.0 0
M  V30 64 O 9.1086 4.5076 0.0 0
M  V30 65 O 9.1086 7.5127 0.0 0
M  V30 66 C 9.1086 3.005 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 13 9 CFG=1
M  V30 13 1 11 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 22 20 CFG=3
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 26 23
M  V30 26 1 27 24
M  V30 27 1 28 25
M  V30 28 1 29 26
M  V30 29 1 26 30 CFG=1
M  V30 30 1 27 31 CFG=1
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 29 35 CFG=1
M  V30 35 1 29 36
M  V30 36 1 37 31 CFG=3
M  V30 37 2 33 38
M  V30 38 1 34 39
M  V30 39 1 40 35 CFG=1
M  V30 40 1 36 41
M  V30 41 1 42 37
M  V30 42 1 43 37
M  V30 43 1 40 44
M  V30 44 1 40 45
M  V30 45 1 42 46 CFG=1
M  V30 46 1 43 47
M  V30 47 1 43 48 CFG=1
M  V30 48 1 49 44
M  V30 49 1 50 45
M  V30 50 1 47 51
M  V30 51 1 52 49
M  V30 52 1 49 53 CFG=3
M  V30 53 1 50 54 CFG=3
M  V30 54 1 52 55 CFG=1
M  V30 55 1 54 56
M  V30 56 1 57 55 CFG=1
M  V30 57 1 57 58
M  V30 58 1 57 59
M  V30 59 1 60 58
M  V30 60 1 61 59
M  V30 61 1 62 60
M  V30 62 1 60 63 CFG=3
M  V30 63 1 61 64 CFG=3
M  V30 64 1 62 65 CFG=1
M  V30 65 1 64 66
M  V30 66 1 12 13
M  V30 67 1 14 16
M  V30 68 1 28 32 CFG=3
M  V30 69 2 36 39
M  V30 70 1 38 42
M  V30 71 1 50 52
M  V30 72 1 61 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 6 8 12 13 22 26 27 28 29 37 40 42 43 49 50 52 57 60 61 62)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gdHdAD`@HBC@PTNDfQy|QZjsZ]~@`@cIIChhhlhbhleDdhiDildeCLhemElmDeDmhLVOFsybYTiT[L^oKUSUURuMUUUUMUUUUUUUUUTuEJBxSQCBjJYEdvHxbTyJTeRCJMLtGK\ctoS@DjdQ` !B|wbt^M^}bKwW@gx@u{wW@h`BFY?W?M^}w}FH@mmKu?s_UGx@u{wWo]\B_c}~@E^}U{wW?M\BupI~Oxc|uwwW@m^}u{u~@Gx@_`A~Owx?b@KW@hc|uwvHoWx@_`BHoWx?_c~H?Hb}u{vHoWx?_c?Wo]\B_c?Wo]^}_c?W?Gx?u{wWoP

>  <Molecule Name>
BTM02300

>  <Molecule Name 2>
BTM02300

>  <InChI>
InChI=1S/C48H72O17S/c1-11-25(2)42-28(5)17-18-47(64-42)23-34-20-33(63-47)16-15-27(4)41(61-39-22-37(56-10)44(31(8)59-39)62-38-21-36(55-9)40(49)30(7)58-38)26(3)13-12-14-32-24-57-45-43(65-66(52,53)54)29(6)19-35(46(50)60-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,11,16,20-24H2,1-10H3,(H,52,53,54)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,47+,48+/m0/s1

>  <InChiKey>
VDNXTUIGXNIISB-HRYGJPIOSA-N

>  <SMILES>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3OS(O)(=O)=O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H72O17S

>  <Major_Isotope_Mass>
952.449022

>  <ALogP>
-1.0356

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02300

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_SMILE>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Precursor_InChI>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <Precursor_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_Major_Isotope_Mass>
872.4922

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.1086 18.0304 0.0 0
M  V30 2 O 8.3573 16.7292 0.0 0
M  V30 3 O 9.8599 19.3317 0.0 0
M  V30 4 O 7.8074 18.7817 0.0 0
M  V30 5 O 10.4099 17.2792 0.0 0
M  V30 6 C 6.5061 18.0304 0.0 0 CFG=2
M  V30 7 C 5.2049 18.7817 0.0 0 CFG=1
M  V30 8 C 6.5061 16.5279 0.0 0 CFG=1
M  V30 9 O 5.2049 20.2842 0.0 0
M  V30 10 C 3.9037 18.0304 0.0 0
M  V30 11 O 5.2049 15.7766 0.0 0
M  V30 12 C 7.8074 15.7766 0.0 0
M  V30 13 C 3.9037 21.0355 0.0 0
M  V30 14 C 3.9037 16.5279 0.0 0 CFG=1
M  V30 15 O 2.6024 15.7766 0.0 0
M  V30 16 C 2.6024 14.2741 0.0 0 CFG=2
M  V30 17 C 1.3012 13.5228 0.0 0 CFG=1
M  V30 18 C 3.9037 13.5228 0.0 0 CFG=1
M  V30 19 O 0.0 14.2741 0.0 0
M  V30 20 C 1.3012 12.0203 0.0 0
M  V30 21 O 3.9037 12.0203 0.0 0
M  V30 22 C 5.2049 14.2741 0.0 0
M  V30 23 C -1.3012 13.5228 0.0 0
M  V30 24 C 2.6024 11.269 0.0 0 CFG=1
M  V30 25 O 2.6024 9.7665 0.0 0
M  V30 26 C 3.9037 9.0152 0.0 0 CFG=2
M  V30 27 C 3.9037 7.5127 0.0 0
M  V30 28 C 5.2049 9.7665 0.0 0 CFG=2
M  V30 29 C 2.6024 6.7614 0.0 0
M  V30 30 C 5.2049 6.7614 0.0 0
M  V30 31 C 6.5061 9.0152 0.0 0
M  V30 32 C 5.2049 11.269 0.0 0
M  V30 33 C 2.6024 5.2588 0.0 0
M  V30 34 C 7.8074 9.7665 0.0 0
M  V30 35 C 3.9037 4.5076 0.0 0 CFG=1
M  V30 36 C 9.0284 9.0333 0.0 0
M  V30 37 O 3.9037 3.005 0.0 0
M  V30 38 C 5.2049 5.2588 0.0 0
M  V30 39 C 9.1134 7.5978 0.0 0
M  V30 40 C 5.2049 2.2538 0.0 0 CFG=1
M  V30 41 C 6.5061 4.5076 0.0 0 CFG=1
M  V30 42 C 10.3289 6.7147 0.0 0 CFG=1
M  V30 43 C 9.7187 9.0303 0.0 0
M  V30 44 O 3.9037 1.5025 0.0 0
M  V30 45 C 6.5061 1.5025 0.0 0
M  V30 46 C 6.5061 3.005 0.0 0
M  V30 47 O 7.8074 5.2588 0.0 0
M  V30 48 O 9.0277 5.9634 0.0 0
M  V30 49 C 10.486 5.2204 0.0 0 CFG=2
M  V30 50 C 11.5445 7.5978 0.0 0 CFG=2
M  V30 51 O 11.0802 9.0268 0.0 0
M  V30 52 C 3.9037 0.0 0.0 0 CFG=1
M  V30 53 C 6.5061 0.0 0.0 0
M  V30 54 C 9.1086 4.5076 0.0 0
M  V30 55 C 11.8586 4.6092 0.0 0
M  V30 56 C 12.9172 6.9867 0.0 0 CFG=1
M  V30 57 C 5.2049 -0.7512 0.0 0 CFG=2
M  V30 58 C 2.6024 -0.7512 0.0 0 CFG=2
M  V30 59 O 9.074 3.0054 0.0 0
M  V30 60 C 13.0742 5.4924 0.0 0
M  V30 61 O 14.1327 7.8699 0.0 0
M  V30 62 C 5.2049 -2.2538 0.0 0
M  V30 63 C 1.3012 0.0 0.0 0
M  V30 64 C 2.6024 -2.2538 0.0 0
M  V30 65 C 14.4469 4.8813 0.0 0
M  V30 66 C 0.0 -0.7512 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=3
M  V30 12 1 9 13
M  V30 13 1 14 10
M  V30 14 1 14 15 CFG=1
M  V30 15 1 16 15 CFG=1
M  V30 16 1 17 16
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 24 20
M  V30 24 1 24 25 CFG=1
M  V30 25 1 26 25 CFG=1
M  V30 26 1 26 27
M  V30 27 1 28 26
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32 CFG=1
M  V30 32 1 29 33
M  V30 33 2 31 34
M  V30 34 1 35 33
M  V30 35 1 34 36
M  V30 36 1 35 37 CFG=3
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 40 37 CFG=3
M  V30 40 1 41 38
M  V30 41 1 42 39
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 40 45
M  V30 45 1 40 46
M  V30 46 1 41 47 CFG=3
M  V30 47 1 42 48 CFG=1
M  V30 48 1 49 42
M  V30 49 1 50 42
M  V30 50 1 43 51
M  V30 51 1 52 44 CFG=1
M  V30 52 2 45 53
M  V30 53 1 47 54
M  V30 54 1 49 55 CFG=1
M  V30 55 1 56 50
M  V30 56 1 57 52
M  V30 57 1 58 52
M  V30 58 2 54 59
M  V30 59 2 55 60
M  V30 60 1 56 61 CFG=3
M  V30 61 1 57 62 CFG=3
M  V30 62 1 58 63
M  V30 63 1 58 64 CFG=1
M  V30 64 1 60 65
M  V30 65 1 63 66
M  V30 66 1 11 14
M  V30 67 1 21 24
M  V30 68 1 41 46
M  V30 69 1 49 54
M  V30 70 1 50 51 CFG=3
M  V30 71 1 53 57
M  V30 72 1 56 60
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(20 6 7 8 14 16 17 18 24 26 28 35 40 41 42 49 50 52 56 57 58)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gdHdAD`@HBC@PDJGBPhLIZgWiLnO@@cIIChhheThhheThhhmdhdeEHeHdmeiddibhlEN`jtFkQdqX]vwKUUUUUUUUMTuSUUUUMUKUUUUEJBXSaKD|HIHdzRXmbQSeATePLhrsSmArgKAl`UR` !BPA[JKwx@u{vH@hb}_`A~Ox`Bb@KW@m^}_`BH@gx@bOsW@hb}_`A~@M^}_c?W@gx@b@I~@Hb}upJH@d`B_c}~@Gx@b@JH?Gx@bKv@Rxc|R@JDUEJObOsW@ha}bKvH@gx@bKv@cgx@_`BH@h`Bb@KW@hc|_`BHoXb}_`A~@Hb}b@JH?@

>  <Molecule Name>
BTM02301

>  <Molecule Name 2>
BTM02301

>  <InChI>
InChI=1S/C48H72O17S/c1-11-25(2)42-28(5)17-18-47(64-42)23-34-20-33(63-47)16-15-27(4)41(26(3)13-12-14-32-24-57-45-40(49)29(6)19-35(46(50)60-34)48(32,45)51)61-38-21-36(55-9)43(30(7)58-38)62-39-22-37(56-10)44(31(8)59-39)65-66(52,53)54/h12-15,17-19,25-26,28,30-31,33-45,49,51H,11,16,20-24H2,1-10H3,(H,52,53,54)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,47+,48+/m0/s1

>  <InChiKey>
WABVITRYOICTNL-XIDJIGECSA-N

>  <SMILES>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)OS(O)(=O)=O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H72O17S

>  <Major_Isotope_Mass>
952.449022

>  <ALogP>
-1.0356

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02301

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_SMILE>
[C@@]/12([C@@H]3OC\C1=C/C=C/[C@@H]([C@H](O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O)OC)OC)/C(/C)=C/C[C@@H]6C[C@H](OC([C@@H]2C=C([C@H]3O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)O

>  <Precursor_InChI>
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1

>  <Precursor_InChIKey>
RRZXIRBKKLTSOM-XPNPUAGNSA-N

>  <Precursor_Major_Isotope_Mass>
872.4922

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 O 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C 1.299 -4.4999 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 C 6.4951 1.4999 0.0 0
M  V30 15 C 1.299 1.4999 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C 0.0 -0.7499 0.0 0
M  V30 18 C 0.0 -5.2499 0.0 0
M  V30 19 C 5.1961 2.2499 0.0 0
M  V30 20 O 2.598 2.2499 0.0 0
M  V30 21 C 0.0 2.25 0.0 0
M  V30 22 C -2.598 -2.2499 0.0 0
M  V30 23 C -1.299 -4.4999 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C 0.0 -6.7499 0.0 0
M  V30 26 C 2.598 3.75 0.0 0
M  V30 27 O -1.299 1.5 0.0 0
M  V30 28 C 0.0 3.75 0.0 0
M  V30 29 C -2.598 -0.7499 0.0 0
M  V30 30 C -1.299 -7.4999 0.0 0
M  V30 31 C 1.299 -7.5 0.0 0
M  V30 32 C 3.8971 4.4999 0.0 0
M  V30 33 C 1.299 4.5 0.0 0
M  V30 34 O -1.299 4.5 0.0 0
M  V30 35 C -1.299 -8.9999 0.0 0
M  V30 36 C 1.299 -9.0 0.0 0
M  V30 37 O 5.1961 3.7499 0.0 0
M  V30 38 O 3.8971 6.0 0.0 0
M  V30 39 O 1.299 6.0 0.0 0
M  V30 40 C 0.0 -9.7499 0.0 0
M  V30 41 C 0.0 -11.2499 0.0 0
M  V30 42 C -1.299 -11.9999 0.0 0
M  V30 43 C 1.299 -12.0 0.0 0
M  V30 44 C -1.299 -13.4999 0.0 0
M  V30 45 C 1.299 -13.5 0.0 0
M  V30 46 C 0.0 -14.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 26 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 2 35 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 2 43 45
M  V30 45 2 44 46
M  V30 46 1 6 8
M  V30 47 1 14 19
M  V30 48 1 18 23
M  V30 49 1 24 29
M  V30 50 1 28 33
M  V30 51 1 36 40
M  V30 52 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egRpI@@@DILehRZV\bbTTRbRTRtTRrbLTvRbsTRUGEbTSWQvpNOImkTpUAAEDUPEPMD@DQ@@@@ !BbKvH?Gx?bKvHo]^}_c~H?Gx?_c?W?Hb}bKvHo]^}bGwWoX`BBOq~wwx?u?q~O}\BbKwW__A}bGt~@F^}bOq~w{x?MrHwHgx@bKvHoV^}u?q~@M]}upKW@m]}

>  <Molecule Name>
BTM02302

>  <Molecule Name 2>
BTM02302

>  <InChI>
InChI=1S/C37H32O9/c38-30-31(39)34(35(41)42)46-37(32(30)40)45-33-26-12-6-7-13-28(26)44-36(43)29(33)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,30-32,34,37-40H,18-19H2,(H,41,42)

>  <InChiKey>
NKRRDSJJKLSGMK-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C=C1)C=2C=CC(=CC2)C3CC4=CC=CC=C4C(C3)C5=C(C6=CC=CC=C6OC5=O)OC7OC(C(O)C(O)C7O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H32O9

>  <Major_Isotope_Mass>
620.204633

>  <ALogP>
4.5744

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02302

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVQITOLOYMWVFU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C=2C=CC(=CC2)C3CC4=CC=CC=C4C(C3)C5=C(C6=CC=CC=C6OC5=O)O

>  <Precursor_InChI>
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

>  <Precursor_InChIKey>
FVQITOLOYMWVFU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
444.1725

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 -5.0 0.0 0
M  V30 2 C 6.9282 -4.5 0.0 0
M  V30 3 C 6.0621 -5.0 0.0 0
M  V30 4 C 6.9282 -3.5 0.0 0
M  V30 5 C 5.1961 -4.5 0.0 0
M  V30 6 C 6.0621 -3.0 0.0 0
M  V30 7 C 5.1961 -3.5 0.0 0
M  V30 8 C 4.3301 -3.0 0.0 0
M  V30 9 C 3.4641 -3.5 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 O 0.866 -1.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.4999 0.0 0
M  V30 20 C 1.732 1.5 0.0 0
M  V30 21 C 0.0 1.4999 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 O 2.598 1.0 0.0 0
M  V30 25 O 1.732 2.5 0.0 0
M  V30 26 O -0.866 0.9999 0.0 0
M  V30 27 C 0.0 2.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C 0.866 2.9999 0.0 0
M  V30 31 C -1.732 1.4999 0.0 0
M  V30 32 C -0.866 2.9999 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 C 0.866 3.9999 0.0 0
M  V30 35 O -1.732 2.4999 0.0 0
M  V30 36 C -2.598 0.9999 0.0 0
M  V30 37 C -0.866 3.9999 0.0 0
M  V30 38 C 0.0 4.4999 0.0 0
M  V30 39 C -2.598 2.9999 0.0 0
M  V30 40 O -2.598 0.0 0.0 0
M  V30 41 C -3.4641 1.4999 0.0 0
M  V30 42 C -2.598 3.9999 0.0 0
M  V30 43 C -3.4641 2.4999 0.0 0
M  V30 44 O -4.3301 0.9999 0.0 0
M  V30 45 O -1.732 4.4999 0.0 0
M  V30 46 O -3.4641 4.4999 0.0 0
M  V30 47 O -4.3301 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 2 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 6 7
M  V30 48 1 12 13
M  V30 49 2 27 30
M  V30 50 1 29 33
M  V30 51 1 37 38
M  V30 52 1 41 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoRpEH@GNaid^]S[WPLSHhdlhdlieEEEEDldlhleCLhjFMCEkc`RZQUX@H@JjiAjB`JBjih@H@@ !BbKvH@gx?bGvH_Wx?bKtAOv`BBAtHGVc|bKu~Oxc|bKvH@gx?_`BHo]^}bKwW@h`B_c~H?Gx?_c~HoXb}bKvHoXc|BOq~wx`BbKvHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM02303

>  <Molecule Name 2>
BTM02303

>  <InChI>
InChI=1S/C36H31BrO10/c37-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(38)18-25(21-6-2-1-3-7-21)28-32(24-8-4-5-9-27(24)45-35(28)44)46-36-31(41)29(39)30(40)33(47-36)34(42)43/h1-17,25-26,29-31,33,36,38-41H,18H2,(H,42,43)

>  <InChiKey>
HUSAUUHJWSAPOK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=2C=CC=CC2OC1=O)OC3OC(C(O)C(O)C3O)C(O)=O)C(CC(C=4C=CC(=CC4)C5=CC=C(C=C5)Br)O)C=6C=CC=CC6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H31BrO10

>  <Major_Isotope_Mass>
702.110059

>  <ALogP>
5.146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02303

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWNRRUFOJXFKCU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=2C=CC=CC2OC1=O)O)C(CC(C=3C=CC(=CC3)C4=CC=C(C=C4)Br)O)C=5C=CC=CC5

>  <Precursor_InChI>
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2

>  <Precursor_InChIKey>
OWNRRUFOJXFKCU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
526.0779

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 -3.4999 0.0 0
M  V30 2 C 7.7942 -2.9999 0.0 0
M  V30 3 C 6.9282 -3.4999 0.0 0
M  V30 4 C 7.7942 -1.9999 0.0 0
M  V30 5 C 6.0621 -2.9999 0.0 0
M  V30 6 C 6.9282 -1.4999 0.0 0
M  V30 7 C 6.0621 -1.9999 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 S 3.4641 1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 2.9641 2.366 0.0 0
M  V30 20 O 3.9641 0.6339 0.0 0
M  V30 21 O 4.3301 2.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 0.866 0.9999 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C 0.0 1.4999 0.0 0
M  V30 27 C 1.732 1.5 0.0 0
M  V30 28 O -0.866 1.0 0.0 0
M  V30 29 O -1.732 -0.5 0.0 0
M  V30 30 O 0.866 -2.0 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 C 0.0 2.4999 0.0 0
M  V30 33 C 1.732 2.5 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 C -0.866 -2.9999 0.0 0
M  V30 36 C 0.866 3.0 0.0 0
M  V30 37 C -2.598 -2.0 0.0 0
M  V30 38 C -1.732 -3.4999 0.0 0
M  V30 39 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 2 37 39
M  V30 39 1 6 7
M  V30 40 1 12 13
M  V30 41 2 31 34
M  V30 42 1 33 36
M  V30 43 1 38 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]PND@GDlbmck`LPHHrJIKJIKJIJQRqQQQKYYZacPqzDGFef@B@BjejdFhH@@@@@@ !B_`CW@hc|_`A~@Hc|_`@H@a]BpTCAPA]B_`CW@h`Bu{u~@KQ{|woW@h`BupJHoWx@uwu~@Gx?bOsW@hc|upKW@gx@_`A~@Hc|bOq~@@

>  <Molecule Name>
BTM02304

>  <Molecule Name 2>
BTM02304

>  <InChI>
InChI=1S/C30H23BrO7S/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)27(38-39(34,35)36)18-25(21-6-2-1-3-7-21)28-29(32)24-8-4-5-9-26(24)37-30(28)33/h1-17,25,27,32H,18H2,(H,34,35,36)

>  <InChiKey>
DBVQSDFNRLULST-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=2C=CC=CC2OC1=O)O)C(CC(C=3C=CC(=CC3)C4=CC=C(C=C4)Br)OS(O)(=O)=O)C=5C=CC=CC5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H23BrO7S

>  <Major_Isotope_Mass>
606.034786

>  <ALogP>
6.8994

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02304

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OWNRRUFOJXFKCU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=2C=CC=CC2OC1=O)O)C(CC(C=3C=CC(=CC3)C4=CC=C(C=C4)Br)O)C=5C=CC=CC5

>  <Precursor_InChI>
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2

>  <Precursor_InChIKey>
OWNRRUFOJXFKCU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
526.0779

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 S 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 O 3.4641 -3.5 0.0 0
M  V30 16 O 5.1961 -3.5 0.0 0
M  V30 17 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`q@LLeYw``BDABSJvs[JcMUUUST@@ !BbOq~@Ha}u?q~O}^}_`CW?Hc|u?sW_Wx@_`A~O}\Bu?p

>  <Molecule Name>
BTM02305

>  <Molecule Name 2>
BTM02305

>  <InChI>
InChI=1S/C8H13NO6S2/c1-9-8(16)17-7-4(12)2(10)3(11)5(15-7)6(13)14/h2-5,7,10-12H,1H3,(H,9,16)(H,13,14)

>  <InChiKey>
WSRLREBYTSYFDO-UHFFFAOYSA-N

>  <SMILES>
CNC(=S)SC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H13NO6S2

>  <Major_Isotope_Mass>
283.018429

>  <ALogP>
-0.4753

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02305

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC(=S)S

>  <Precursor_InChI>
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)

>  <Precursor_InChIKey>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.9863

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 1.0 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 S 8.6602 -0.5 0.0 0
M  V30 4 N 10.3923 -0.5 0.0 0
M  V30 5 S 7.7942 0.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficHs@LBMWUlezL@P`HHDYEDeeDhildhiXuUULuTuL@@ !B_c?W_Xa}upJH@m]}upKW_Wx@upKW@h`B_`CW_Wx@u?rH@m]}bGu~@Gx?u?q~@M]}

>  <Molecule Name>
BTM02306

>  <Molecule Name 2>
BTM02306

>  <InChI>
InChI=1S/C12H20N4O6S3/c1-14-12(23)25-24-5-7(10(20)15-4-9(18)19)16-8(17)3-2-6(13)11(21)22/h6-7H,2-5,13H2,1H3,(H,14,23)(H,15,20)(H,16,17)(H,18,19)(H,21,22)

>  <InChiKey>
RKSYMYGDSAYTIR-UHFFFAOYSA-N

>  <SMILES>
CNC(=S)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20N4O6S3

>  <Major_Isotope_Mass>
412.054497

>  <ALogP>
-1.1905

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02306

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC(=S)S

>  <Precursor_InChI>
InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)

>  <Precursor_InChIKey>
HYVVJDQGXFXBRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.9863

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 1.5 0.0 0
M  V30 20 O -5.1961 -0.7499 0.0 0
M  V30 21 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAr@AJmENR`bLbbbQRbTTrbYqpXBBjjjZH@@ !B_`CW?H`B_`CWoWx@bOq~@M_|m{u~`M\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM02307

>  <Molecule Name 2>
BTM02307

>  <InChI>
InChI=1S/C13H15ClO7/c1-5-4-6(2-3-7(5)14)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
QUFPVLNPTXALKZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(C)=C(Cl)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO7

>  <Major_Isotope_Mass>
318.050631

>  <ALogP>
1.1658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02307

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(C)=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

>  <Precursor_InChIKey>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0185

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 S 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.866 1.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 O 4.3301 0.9999 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 5.1961 -3.5 0.0 0
M  V30 18 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`q@L\T{pX`BDAFQQJJEQSJKUfjjjjZ`@@ !Bb@I~@Ha}u?q~Ox`Bu{u~@M\BbOsW@m]}_`A~@Gx?upKW?@

>  <Molecule Name>
BTM02308

>  <Molecule Name 2>
BTM02308

>  <InChI>
InChI=1S/C9H15NO6S2/c1-10(2)9(17)18-8-5(13)3(11)4(12)6(16-8)7(14)15/h3-6,8,11-13H,1-2H3,(H,14,15)

>  <InChiKey>
OLOUWXYUEGXEKI-UHFFFAOYSA-N

>  <SMILES>
C(SC1C(C(O)C(C(O1)C(O)=O)O)O)(=S)N(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H15NO6S2

>  <Major_Isotope_Mass>
297.034079

>  <ALogP>
-0.373

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02308

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(S)(=S)N(C)C

>  <Precursor_InChI>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

>  <Precursor_InChIKey>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0019

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 1.0 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 S 8.6602 -0.5 0.0 0
M  V30 4 N 10.3923 -0.5 0.0 0
M  V30 5 S 7.7942 0.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesHs@LRltsbuGL@P`HHDYEDhbheEMdeEKFjjjYjijX@@ !B_c?W_Xa}u?rH?Gx?uwwW@m]}_`CW@m\Bb@I~@M]}_`CW@hc|uwvH_Wx@_c?W?Gx@uwt

>  <Molecule Name>
BTM02309

>  <Molecule Name 2>
BTM02309

>  <InChI>
InChI=1S/C13H22N4O6S3/c1-17(2)13(24)26-25-6-8(11(21)15-5-10(19)20)16-9(18)4-3-7(14)12(22)23/h7-8H,3-6,14H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

>  <InChiKey>
BTGGWLPSNZJUIB-UHFFFAOYSA-N

>  <SMILES>
C(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=S)N(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22N4O6S3

>  <Major_Isotope_Mass>
426.070147

>  <ALogP>
-1.0882

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02309

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(S)(=S)N(C)C

>  <Precursor_InChI>
InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)

>  <Precursor_InChIKey>
MZGNSEAPZQGJRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0019

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -3.0 0.0 0 CHG=1
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 1.732 -3.5 0.0 0
M  V30 4 C 3.4641 -3.5 0.0 0
M  V30 5 N 3.4641 -1.5 0.0 0
M  V30 6 N 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 N 4.3301 0.0 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 3.3301 0.9999 0.0 0
M  V30 15 C 4.3301 1.9999 0.0 0
M  V30 16 C 5.3301 0.9999 0.0 0
M  V30 17 C -1.0 -0.4999 0.0 0
M  V30 18 C -0.5 -1.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 8 9
M  V30 19 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyhBDBTEIP@`DyIEBeEdiENBCFh@Jjjb@@ !B_`CWoXb}upJH@gx@_`BH@m_|bOq~@Hb}u?sJDD@i?M\@_`

>  <Molecule Name>
BTM02310

>  <Molecule Name 2>
BTM02310

>  <InChI>
InChI=1S/C12H22N5S/c1-12(2,3)17-10-14-9(13-8-6-7-8)15-11(16-10)18(4)5/h8H,6-7H2,1-5H3,(H2,13,14,15,16,17)/q+1

>  <InChiKey>
VAEDCPFQWXMYRT-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(N=C1[S+](C)C)NC(C)(C)C)NC2CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22N5S

>  <Major_Isotope_Mass>
268.159592

>  <ALogP>
1.3822

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02310

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDHLIWCXDDZUFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(N=C1SC)NC(C)(C)C)NC2CC2

>  <Precursor_InChI>
InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

>  <Precursor_InChIKey>
HDHLIWCXDDZUFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.1361

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 0.0 -0.75 0.0 0
M  V30 4 N 3.8971 0.0 0.0 0 CHG=1
M  V30 5 C 2.598 -2.2499 0.0 0
M  V30 6 O -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 O 3.8971 1.5 0.0 0 CHG=-1
M  V30 9 C 5.1961 -0.7499 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 O 1.299 -3.0 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C 5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 10 14
M  V30 21 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuarBLTyhLTy@DXggISLrm}|rl[uATEQTtP@@ !BbOsW@hb}_`CW_Wx@_c}H?H`BupJH?M_|_`CW_Wx@_`A~O}\BupH

>  <Molecule Name>
BTM02311

>  <Molecule Name 2>
BTM02311

>  <InChI>
InChI=1S/C11H13NO7S/c13-6-7(14)9(10(16)17)19-11(8(6)15)20-5-3-1-2-4-12(5)18/h1-4,6-9,11,13-15H,(H,16,17)

>  <InChiKey>
DWNUIMYGRFYBOA-UHFFFAOYSA-N

>  <SMILES>
[N+]=1(C=CC=CC1SC2C(C(O)C(C(O2)C(O)=O)O)O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO7S

>  <Major_Isotope_Mass>
303.041273

>  <ALogP>
-0.5224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02311

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]=1(C=CC=CC1S)[O-]

>  <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

>  <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0091

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 N 1.732 -0.5 0.0 0 CHG=1
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 7 9
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuarDDDdXLTy@DHeIfU{Yme`k^``bjjfb@@ !BbOrHoWx@_c}H@hc|bKu~@@c|om~Ho]]}|GvH?K{_oc?~@Hb}bKt

>  <Molecule Name>
BTM02312

>  <Molecule Name 2>
BTM02312

>  <InChI>
InChI=1S/C11H13NO7S/c13-6-7(14)9(10(16)17)18-11(8(6)15)19-12-4-2-1-3-5(12)20/h1-4,6-9,11,13-15H,(H,16,17)/p+1

>  <InChiKey>
DRVWCPQJIIARIX-UHFFFAOYSA-O

>  <SMILES>
[N+]=1(C=CC=CC1S)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14NO7S

>  <Major_Isotope_Mass>
304.049098

>  <ALogP>
-1.6216

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02312

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]=1(C=CC=CC1S)[O-]

>  <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

>  <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0091

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 2.4999 0.0 0
M  V30 2 S 6.9282 1.4999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0 CHG=-1
M  V30 9 C 9.5262 2.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgIqBBJ|Oc`mzoX@b@PR^]dbTRbTvTtvRTTldZhJBbYjijX@@ !BbKwW_Xc|u?q~Oxb}_`AW_]^}bOq~Owx?bKvHo]]}_c~H?Gx?bKwW_Xc|u?q~Owx@bKu~Oxc|

>  <Molecule Name>
BTM02313

>  <Molecule Name 2>
BTM02313

>  <InChI>
InChI=1S/C15H20N4O7S2/c16-9(15(24)25)4-5-11(20)18-10(14(23)17-7-13(21)22)8-27-28-12-3-1-2-6-19(12)26/h1-3,6,9-10H,4-5,7-8,16H2,(H,17,23)(H,18,20)(H,21,22)(H,24,25)

>  <InChiKey>
NHYATKNHNPAMFW-UHFFFAOYSA-N

>  <SMILES>
[N+]=1(C=CC=CC1SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N4O7S2

>  <Major_Isotope_Mass>
432.077341

>  <ALogP>
-1.2376

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02313

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]=1(C=CC=CC1S)[O-]

>  <Precursor_InChI>
InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H

>  <Precursor_InChIKey>
FGVVTMRZYROCTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0091

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 N 2.598 -0.75 0.0 0 VAL=4
M  V30 3 S 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 O 2.049 1.299 0.0 0
M  V30 6 O 0.549 1.299 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C 1.299 -4.5 0.0 0
M  V30 13 O 5.1961 -2.25 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C 0.0 -5.25 0.0 0
M  V30 18 C 2.598 -5.25 0.0 0
M  V30 19 O 5.1961 -5.25 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 O 0.0 -6.75 0.0 0
M  V30 23 O 2.598 -6.75 0.0 0
M  V30 24 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 14 18
M  V30 25 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`I@HDiprRuZBHPDYEEHhXeDeLmEkQ}fiZ`jBhZh@@ !BbKu~Ox`BPA[JK}^}bKu~@M_|_c~H?M\Bb@KW_]]}bKu~@Gx@_c}~Oxc|bOsWoP

>  <Molecule Name>
BTM02314

>  <Molecule Name 2>
BTM02314

>  <InChI>
InChI=1S/C13H17ClNO8S/c1-6-2-4-7(5-3-6)24(21,22)15(14)12-10(18)8(16)9(17)11(23-12)13(19)20/h2-5,8-12,15-18H,1H3,(H,19,20)

>  <InChiKey>
OBDKUJFLYPEJJL-UHFFFAOYSA-N

>  <SMILES>
S([NH](Cl)C1OC(C(O)C(O)C1O)C(O)=O)(C=2C=CC(=CC2)C)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17ClNO8S

>  <Major_Isotope_Mass>
382.03634

>  <ALogP>
-0.1064

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02314

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NCl)(C=1C=CC(=CC1)C)(=O)=O

>  <Precursor_InChI>
InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3

>  <Precursor_InChIKey>
NXTVQNIVUKXOIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.9964

>  <Dataset Name>
EUBiocides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAp@@HIrVkIMrsZ}bTuUUUUP@@ !B_`CW@hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}_c|

>  <Molecule Name>
BTM02315

>  <Molecule Name 2>
BTM02315

>  <InChI>
InChI=1S/C10H18O7/c1-3-4(2)16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)

>  <InChiKey>
MPFJXPCYGXPHAQ-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O7

>  <Major_Isotope_Mass>
250.105253

>  <ALogP>
-2.3408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02315

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CC

>  <Precursor_InChI>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
74.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diDB`HSB@HrRPzIZjhj`@ !B|wbt^Ha}uwvH?Ha}_`BH?@

>  <Molecule Name>
BTM02316

>  <Molecule Name 2>
BTM02316

>  <InChI>
InChI=1S/C4H10O4S/c1-3-4(2)8-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)

>  <InChiKey>
PGKWEMPRRKCZSF-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O4S

>  <Major_Isotope_Mass>
154.02998

>  <ALogP>
-0.7449

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02316

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CC

>  <Precursor_InChI>
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
BTANRVKWQNVYAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
74.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 O 6.9282 -1.5 0.0 0
M  V30 13 O 7.7942 -3.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 11.2583 -2.0 0.0 0
M  V30 18 C 6.9282 -3.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 11.2583 -3.0 0.0 0
M  V30 23 C 6.9282 -4.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 7.7942 3.0 0.0 0
M  V30 26 C 12.1243 -3.5 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 8.6602 2.5 0.0 0
M  V30 29 O 7.7942 4.0 0.0 0
M  V30 30 C 12.1243 -4.5 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edX\AH@AOGmCGDmc`XP@cIEDdheDhlidleeDhyUSUMMSUUSULAAP` !BbOq~Owx@bGwW_Xc|_c}~O}\BbGwW_Xa}uwu~@M]}b@I~O}\B_c?W?Ha}bGwW_]]}bOq~Owx?upJH_Xa}uwwW@gx?

>  <Molecule Name>
BTM02317

>  <Molecule Name 2>
BTM02317

>  <InChI>
InChI=1S/C22H37N3O8S/c1-3-5-6-7-8-9-15(12-20(29)33-4-2)34-14-17(21(30)24-13-19(27)28)25-18(26)11-10-16(23)22(31)32/h8-9,15-17H,3-7,10-14,23H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/b9-8-

>  <InChiKey>
AHRKEHBGPRCPMY-HJWRWDBZSA-N

>  <SMILES>
C(CC(/C=C\CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H37N3O8S

>  <Major_Isotope_Mass>
503.230136

>  <ALogP>
-2.5094

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02317

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

>  <Precursor_SMILE>
C(/C=C/C=C\CCCCC)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+

>  <Precursor_InChIKey>
OPCRGEVPIBLWAY-QNRZBPGKSA-N

>  <Precursor_Major_Isotope_Mass>
196.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0 CHG=1
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctHbB@HB\dbbaVeSTu@@ !BbGwW_Wx@_c~H@m\B_c~H_]]}b@I~Op

>  <Molecule Name>
BTM02318

>  <Molecule Name 2>
BTM02318

>  <InChI>
InChI=1S/C10H19OS/c1-6-9(4)12(5)10(11)7-8(2)3/h7,9H,6H2,1-5H3/q+1

>  <InChiKey>
MMFGVBDPWPJRTL-UHFFFAOYSA-N

>  <SMILES>
CC(C)=CC(=O)[S+](C(C)CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19OS

>  <Major_Isotope_Mass>
187.115661

>  <ALogP>
1.1925

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02318

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGGWOXLORXHXFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)=CC(=O)SC(C)CC

>  <Precursor_InChI>
InChI=1S/C9H16OS/c1-5-8(4)11-9(10)6-7(2)3/h6,8H,5H2,1-4H3

>  <Precursor_InChIKey>
GGGWOXLORXHXFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0921

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ~jjjISUUUUMUUTBCh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW?C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02319

>  <Molecule Name 2>
BTM02319

>  <InChI>
InChI=1S/C18H32O7/c1-2-3-4-5-6-7-8-9-10-11-12-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h10-11,13-16,18-21H,2-9,12H2,1H3,(H,22,23)/b11-10+

>  <InChiKey>
DBMNQVWYQPAKQZ-ZHACJKMWSA-N

>  <SMILES>
CCCCCCCCC/C=C/COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O7

>  <Major_Isotope_Mass>
360.214803

>  <ALogP>
-3.3347

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02319

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLRYPOCSLBIUHY-ZHACJKMWSA-N

>  <Precursor_SMILE>
CCCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+

>  <Precursor_InChIKey>
MLRYPOCSLBIUHY-ZHACJKMWSA-N

>  <Precursor_Major_Isotope_Mass>
184.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddarRRRRRuSUUTBCH !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM02320

>  <Molecule Name 2>
BTM02320

>  <InChI>
InChI=1S/C12H24O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h10-11H,2-9,12H2,1H3,(H,13,14,15)/b11-10+

>  <InChiKey>
SLCLJMLVVBGDNZ-ZHACJKMWSA-N

>  <SMILES>
CCCCCCCCC/C=C/COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O4S

>  <Major_Isotope_Mass>
264.13953

>  <ALogP>
-1.7388

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02320

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLRYPOCSLBIUHY-ZHACJKMWSA-N

>  <Precursor_SMILE>
CCCCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+

>  <Precursor_InChIKey>
MLRYPOCSLBIUHY-ZHACJKMWSA-N

>  <Precursor_Major_Isotope_Mass>
184.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0
M  V30 16 C -0.9135 -0.0932 0.0 0
M  V30 17 C -0.0523 0.4986 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C -0.933 -2.5956 0.0 0
M  V30 20 C 0.826 -1.8606 0.0 0
M  V30 21 C -1.5826 -0.8364 0.0 0
M  V30 22 C -1.5826 0.6498 0.0 0
M  V30 23 C -0.6045 0.8577 0.0 0
M  V30 24 C 0.7863 1.0432 0.0 0
M  V30 25 C -1.8465 -2.1889 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 9 11
M  V30 26 1 18 21
M  V30 27 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ}]MNITReFuUUUUUUUT@@ !BAXS{mgqLnOGyQKrL~wXBcKcq~TPEaKk[_DpTlgzG_rdyaySu_m`T}_g[~{[yvwzG

>  <Molecule Name>
BTM02321

>  <Molecule Name 2>
BTM02321

>  <InChI>
InChI=1S/C18H30O7/c1-5-18(16(2,3)9-6-7-17(18,4)8-9)25-15-12(21)10(19)11(20)13(24-15)14(22)23/h9-13,15,19-21H,5-8H2,1-4H3,(H,22,23)

>  <InChiKey>
MFHOWLSDSMFGSS-UHFFFAOYSA-N

>  <SMILES>
C1C2C(C(C1(CC2)C)(CC)OC3OC(C(O)=O)C(C(C3O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O7

>  <Major_Isotope_Mass>
358.199153

>  <ALogP>
-1.1071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02321

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIPCKEJKGCXRGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C2C(C(C1(CC2)C)(CC)O)(C)C

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3

>  <Precursor_InChIKey>
KIPCKEJKGCXRGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkqr@AN{jwjmfl@QdbbRTRRafrRbeeUMTsMUMS@aR@ !BbGwW_Wx?bOsW?Ha}bGwW_Wx@_c~H?M_|upJH@gx@uwu~@M\BbOsW_Xa}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM02322

>  <Molecule Name 2>
BTM02322

>  <InChI>
InChI=1S/C16H25N3O7S/c1-2-3-10(6-7-20)27-9-12(15(24)18-8-14(22)23)19-13(21)5-4-11(17)16(25)26/h2-3,7,10-12H,4-6,8-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/b3-2+

>  <InChiKey>
YHUADNWMICWVPO-NSCUHMNNSA-N

>  <SMILES>
O=CCC(/C=C/C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H25N3O7S

>  <Major_Isotope_Mass>
403.141321

>  <ALogP>
-1.9668

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02322

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BATOPAZDIZEVQF-MQQKCMAXSA-N

>  <Precursor_SMILE>
O=C/C=C/C=C/C

>  <Precursor_InChI>
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

>  <Precursor_InChIKey>
BATOPAZDIZEVQF-MQQKCMAXSA-N

>  <Precursor_Major_Isotope_Mass>
96.05751

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 9 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ~rlIVRmUUUU@AP@@ !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`BupI~@H`BbKv~`H`BbOq~@Hb}

>  <Molecule Name>
BTM02323

>  <Molecule Name 2>
BTM02323

>  <InChI>
InChI=1S/C15H20O7/c1-8-3-2-4-9(7-8)5-6-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-4,7,10-13,15-18H,5-6H2,1H3,(H,19,20)

>  <InChiKey>
OXZKOPPTGVSRJE-UHFFFAOYSA-N

>  <SMILES>
O(CCC1=CC=CC(C)=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
0.3226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02323

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWHVBVJDKLSOTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC=CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3

>  <Precursor_InChIKey>
KWHVBVJDKLSOTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyJIJZZuT@D@@ !B\wbt^Ha}u{vH?Ha}b@JH_Wz@b@JH@gx@bKt

>  <Molecule Name>
BTM02324

>  <Molecule Name 2>
BTM02324

>  <InChI>
InChI=1S/C9H12O4S/c1-8-3-2-4-9(7-8)5-6-13-14(10,11)12/h2-4,7H,5-6H2,1H3,(H,10,11,12)

>  <InChiKey>
MLAFZVMONNCIKK-UHFFFAOYSA-N

>  <SMILES>
O(CCC1=CC=CC(C)=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
1.9185

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02324

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWHVBVJDKLSOTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC=CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3

>  <Precursor_InChIKey>
KWHVBVJDKLSOTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 9.5262 1.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 8.6602 -1.4999 0.0 0
M  V30 9 N 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -1.5 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 -2.0 0.0 0
M  V30 15 N 11.2583 -2.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 13.8564 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 11.2583 -3.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 10.3923 -3.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 9.5262 -3.0 0.0 0
M  V30 26 O 10.3923 -4.5 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 N 16.4544 1.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 O 18.1865 0.0 0.0 0
M  V30 33 O 17.3205 -1.4999 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.866 1.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\AH@AGCeMK@aio`P@cIEDihieLieddhhhSDUJjjfffjfZjff`HJh !BupJH@m]}_`BH_]\B_c~H@gx?_`CW_Wx@uwvH_]\BupJH@hc|uwu~@Ha}upJH@gx?b@KW_Wx@bGu~@M\BupJH@m]}upKW_Wx@

>  <Molecule Name>
BTM02325

>  <Molecule Name 2>
BTM02325

>  <InChI>
InChI=1S/C25H41N3O8S/c1-15(2)7-6-8-16(3)11-12-36-25(35)17(4)18(5)37-14-20(23(32)27-13-22(30)31)28-21(29)10-9-19(26)24(33)34/h7,11,17-20H,6,8-10,12-14,26H2,1-5H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/b16-11+

>  <InChiKey>
LGSLHGFONIEIGG-LFIBNONCSA-N

>  <SMILES>
O(C/C=C(/CCC=C(C)C)\C)C(C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O8S

>  <Major_Isotope_Mass>
543.261436

>  <ALogP>
0.3385

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02325

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGHBUHJLMHQMHS-KRDNBFTESA-N

>  <Precursor_SMILE>
O(C/C=C(/CCC=C(C)C)\C)C(/C(=C/C)/C)=O

>  <Precursor_InChI>
InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+

>  <Precursor_InChIKey>
OGHBUHJLMHQMHS-KRDNBFTESA-N

>  <Precursor_Major_Isotope_Mass>
236.1776

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 5.1961 1.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ}[{BTuUUUUUMP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_M?IMswW_C\}_`@

>  <Molecule Name>
BTM02326

>  <Molecule Name 2>
BTM02326

>  <InChI>
InChI=1S/C16H28O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h7,10-13,15,17-19H,5-6,8H2,1-4H3,(H,20,21)

>  <InChiKey>
KYCCXQZIIWCMLE-UHFFFAOYSA-N

>  <SMILES>
CCC(CCC=C(C)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.1197

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02326

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRTBBCBDKSRRCY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(CCC=C(C)C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3

>  <Precursor_InChIKey>
JRTBBCBDKSRRCY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.3301 1.0 0.0 0
M  V30 21 C -4.3301 2.0 0.0 0
M  V30 22 C -3.3301 1.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkYEMDhidmMDiDqJRujjjjjjjj@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|_hA@ebhousuW?@

>  <Molecule Name>
BTM02327

>  <Molecule Name 2>
BTM02327

>  <InChI>
InChI=1S/C17H30O7/c1-8-5-6-10(9(7-8)17(2,3)4)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h8-14,16,18-20H,5-7H2,1-4H3,(H,21,22)

>  <InChiKey>
DUJNFXCGCFXVDA-UHFFFAOYSA-N

>  <SMILES>
CC1CCC(OC2OC(C(O)=O)C(C(C2O)O)O)C(C1)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O7

>  <Major_Isotope_Mass>
346.199153

>  <ALogP>
-0.7419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02327

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OOPHUQPRWUXYDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC(O)C(C1)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h8-10,12H,5-7H2,1-4H3

>  <Precursor_InChIKey>
OOPHUQPRWUXYDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.799 1.5 0.0 0
M  V30 13 C -1.299 3.0 0.0 0
M  V30 14 C 0.2009 1.5 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 15 16
M  V30 16 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddatTRdSTyZjjjj@@ !B|wbt^Hb}uwvH?Hb}_`A~Oxc|bOsWoT@Vrb}~@Hc|

>  <Molecule Name>
BTM02328

>  <Molecule Name 2>
BTM02328

>  <InChI>
InChI=1S/C11H22O4S/c1-8-5-6-10(15-16(12,13)14)9(7-8)11(2,3)4/h8-10H,5-7H2,1-4H3,(H,12,13,14)

>  <InChiKey>
YUGUZZHGVOXNEU-UHFFFAOYSA-N

>  <SMILES>
CC1CCC(OS(O)(=O)=O)C(C1)C(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22O4S

>  <Major_Isotope_Mass>
250.12388

>  <ALogP>
0.854

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02328

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OOPHUQPRWUXYDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC(O)C(C1)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h8-10,12H,5-7H2,1-4H3

>  <Precursor_InChIKey>
OOPHUQPRWUXYDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 4.0 0.0 0
M  V30 2 C 0.866 3.0 0.0 0
M  V30 3 O 0.0 2.4999 0.0 0
M  V30 4 C 1.732 2.5 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 O 2.598 4.0 0.0 0
M  V30 9 C 3.4641 2.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 2.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 O 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 2.598 -1.9999 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C 2.598 -2.9999 0.0 0
M  V30 26 C 4.3301 -3.0 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C 3.4641 -3.5 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 2 27 30
M  V30 30 1 30 31
M  V30 31 1 9 10
M  V30 32 1 26 29
M  V30 33 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPI@@@DBNMCO@hlbfbTTrTLTvbbRRqDdfNvnZjjjif`@@B`@@@ !B_a|WOR`}J@I~Gr`}EsthOWx_J@I~Gr`}_b@hOQ\BJ@I~Gr`B_bA~HB`}u?rh@b`BJ@I~XHD@JCvh?@D`

>  <Molecule Name>
BTM02329

>  <Molecule Name 2>
BTM02329

>  <InChI>
InChI=1S/C22H22O9/c1-11-7-9-13(10-8-11)30-22(29)14(15(23)12-5-3-2-4-6-12)19-17(25)16(24)18(26)20(31-19)21(27)28/h2-10,14,16-20,24-26H,1H3,(H,27,28)

>  <InChiKey>
VXBWGKVGYGRYLV-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1=CC=C(C=C1)C)C(C(=O)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O9

>  <Major_Isotope_Mass>
430.126382

>  <ALogP>
1.4832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02329

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWPINOUUZCUQDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OC1=CC=C(C=C1)C)CC(=O)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)19-16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3

>  <Precursor_InChIKey>
MWPINOUUZCUQDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -2.598 -1.9999 0.0 0
M  V30 25 C -2.098 -2.866 0.0 0
M  V30 26 C -3.4641 -2.4999 0.0 0
M  V30 27 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkIMrsZOJ{PeUZuUUUUP@UT@@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_Wx?b@JH_PD?j@HHgPb]j@JH_Wx?RaA@JP

>  <Molecule Name>
BTM02330

>  <Molecule Name 2>
BTM02330

>  <InChI>
InChI=1S/C20H30O7/c1-11(9-12-5-7-13(8-6-12)20(2,3)4)10-26-19-16(23)14(21)15(22)17(27-19)18(24)25/h5-8,11,14-17,19,21-23H,9-10H2,1-4H3,(H,24,25)

>  <InChiKey>
WSAXEOCMYSFDJX-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC=C(CC(C)COC2OC(C(O)=O)C(C(C2O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O7

>  <Major_Isotope_Mass>
382.199153

>  <ALogP>
1.4358

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02330

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJMDLCVBSNYMMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC=C(CC(C)CO)C=C1

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11,15H,9-10H2,1-4H3

>  <Precursor_InChIKey>
SJMDLCVBSNYMMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -2.598 -1.9999 0.0 0
M  V30 17 C -2.098 -2.866 0.0 0
M  V30 18 C -3.4641 -2.4999 0.0 0
M  V30 19 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddarbtRVTegKUU@AUDFT@@ !Bly`T^O]]bDOWWO]]uuqA_?]]UyrAW}^}u{tAW?]]PW~?BVT`

>  <Molecule Name>
BTM02331

>  <Molecule Name 2>
BTM02331

>  <InChI>
InChI=1S/C14H22O4S/c1-11(10-18-19(15,16)17)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,15,16,17)

>  <InChiKey>
NKIPWYRXPCTEJF-UHFFFAOYSA-N

>  <SMILES>
CC(C)(C)C1=CC=C(CC(C)COS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O4S

>  <Major_Isotope_Mass>
286.12388

>  <ALogP>
3.0317

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02331

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJMDLCVBSNYMMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)(C)C1=CC=C(CC(C)CO)C=C1

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11,15H,9-10H2,1-4H3

>  <Precursor_InChIKey>
SJMDLCVBSNYMMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 O 4.3301 3.0 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 O 2.598 4.0 0.0 0
M  V30 15 C 1.732 4.5 0.0 0
M  V30 16 O 1.732 5.5 0.0 0
M  V30 17 C 0.866 4.0 0.0 0
M  V30 18 C 0.866 6.0 0.0 0
M  V30 19 O 0.866 3.0 0.0 0
M  V30 20 C 0.0 4.5 0.0 0
M  V30 21 C 0.866 7.0 0.0 0
M  V30 22 C 0.0 5.5 0.0 0
M  V30 23 O -0.866 4.0 0.0 0
M  V30 24 O 1.732 7.5 0.0 0
M  V30 25 O 0.0 7.5 0.0 0
M  V30 26 O -0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HU[rV}GMIee^wYYmfVluZ``bjjjfb@@ !BoXc|bC}~@Gz}bGwW?H`?_c}~oXa}u?rHOwy}upJwwwy}uwvH_[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM02332

>  <Molecule Name 2>
BTM02332

>  <InChI>
InChI=1S/C16H20O10/c1-3-24-15(22)7-4-5-8(9(6-7)23-2)25-16-12(19)10(17)11(18)13(26-16)14(20)21/h4-6,10-13,16-19H,3H2,1-2H3,(H,20,21)

>  <InChiKey>
FIAGRPNINIEJHP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)OC)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
-0.0135

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02332

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)OC)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

>  <Precursor_InChIKey>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAr@HHpPSo@BLddNbbRJfRcKTDDST@@@ !BPA[JKwx@u{vH?Gx@bGwW?Hc|b@I~@Ha}b@I~@Hb}b@JHoP

>  <Molecule Name>
BTM02333

>  <Molecule Name 2>
BTM02333

>  <InChI>
InChI=1S/C10H12O7S/c1-3-16-10(11)7-4-5-8(9(6-7)15-2)17-18(12,13)14/h4-6H,3H2,1-2H3,(H,12,13,14)

>  <InChiKey>
DLGHDGDKPMGCRX-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OS(O)(=O)=O)C=C1)OC)C(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O7S

>  <Major_Isotope_Mass>
276.030374

>  <ALogP>
1.3959

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02333

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)OC)C(OCC)=O

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

>  <Precursor_InChIKey>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~jkBTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|_c|

>  <Molecule Name>
BTM02334

>  <Molecule Name 2>
BTM02334

>  <InChI>
InChI=1S/C16H30O7/c1-10(2)8-6-4-3-5-7-9-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,3-9H2,1-2H3,(H,20,21)

>  <InChiKey>
UIMCNPGJUVCHOT-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O7

>  <Major_Isotope_Mass>
334.199153

>  <ALogP>
-2.7049

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02334

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLLBRTOLHQQAQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCO)C

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
PLLBRTOLHQQAQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyIIIQZjjj`@ !BmGos^}_|bOsW_]_|uwwW?M]}u?sW_]_|uwu~@@

>  <Molecule Name>
BTM02335

>  <Molecule Name 2>
BTM02335

>  <InChI>
InChI=1S/C10H22O4S/c1-10(2)8-6-4-3-5-7-9-14-15(11,12)13/h10H,3-9H2,1-2H3,(H,11,12,13)

>  <InChiKey>
FUWWLJDRAHEFLI-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O4S

>  <Major_Isotope_Mass>
238.12388

>  <ALogP>
-1.109

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02335

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLLBRTOLHQQAQQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCO)C

>  <Precursor_InChI>
InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3

>  <Precursor_InChIKey>
PLLBRTOLHQQAQQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 N 1.848 -2.049 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 3.348 -2.049 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly`H@O@PSdmVRdwKMk}XeMUUUUUP@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_T@i_c}JDHa}

>  <Molecule Name>
BTM02336

>  <Molecule Name 2>
BTM02336

>  <InChI>
InChI=1S/C10H19NO8/c1-10(11,2-12)3-18-9-6(15)4(13)5(14)7(19-9)8(16)17/h4-7,9,12-15H,2-3,11H2,1H3,(H,16,17)

>  <InChiKey>
RMLYZEJNDGWJMR-UHFFFAOYSA-N

>  <SMILES>
C(CO)(COC1OC(C(O)=O)C(C(C1O)O)O)(C)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO8

>  <Major_Isotope_Mass>
281.111067

>  <ALogP>
-3.1374

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02336

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CO)(C)N

>  <Precursor_InChI>
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

>  <Precursor_InChIKey>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.0789

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0 CFG=1
M  V30 8 N 1.848 -2.049 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 3.348 -2.049 0.0 0
M  V30 11 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVJ`NaLIPBLddNTfVjjhX`@ !BaK_[mpAlOvp@XpAlaO@@X}op@Fp

>  <Molecule Name>
BTM02337

>  <Molecule Name 2>
BTM02337

>  <InChI>
InChI=1S/C4H11NO5S/c1-4(5,2-6)3-10-11(7,8)9/h6H,2-3,5H2,1H3,(H,7,8,9)

>  <InChiKey>
VVLMQSVAKWENJD-UHFFFAOYSA-N

>  <SMILES>
C(CO)(COS(O)(=O)=O)(C)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO5S

>  <Major_Isotope_Mass>
185.035793

>  <ALogP>
-1.5415

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02337

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CO)(C)N

>  <Precursor_InChI>
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3

>  <Precursor_InChIKey>
UXFQFBNBSPQBJW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
105.0789

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 8.6602 2.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 O 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 11.2583 0.9999 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 O 9.5262 3.9999 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 O 12.1243 1.4999 0.0 0
M  V30 28 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAH@@HE{HykvdrrrkmkK_JkEzuAPTUUUTtP@@ !B_`CW?H`Bu{vH_Wx@u?q~Ox`Bb@KWoXa}_`CW?O@B_m?WoXb}uwwp_]_|b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM02338

>  <Molecule Name 2>
BTM02338

>  <InChI>
InChI=1S/C19H26O9/c1-2-3-4-7-10-26-18(25)11-8-5-6-9-12(11)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h5-6,8-9,13-16,19-22H,2-4,7,10H2,1H3,(H,23,24)

>  <InChiKey>
XBOOPMCJROUHIQ-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OCCCCCC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26O9

>  <Major_Isotope_Mass>
398.157682

>  <ALogP>
-1.4389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02338

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUKPKQFHJQGTGU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)OCCCCCC)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3

>  <Precursor_InChIKey>
DUKPKQFHJQGTGU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1255

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 O 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAH@@HIrVkAcdTtRbfRttJDijjjjij`@@ !B_`CW@hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Oxa}_c|

>  <Molecule Name>
BTM02339

>  <Molecule Name 2>
BTM02339

>  <InChI>
InChI=1S/C11H18O9/c1-3-18-10(17)4(2)19-11-7(14)5(12)6(13)8(20-11)9(15)16/h4-8,11-14H,3H2,1-2H3,(H,15,16)

>  <InChiKey>
WYYWFCRFNBDFBV-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O9

>  <Major_Isotope_Mass>
294.095082

>  <ALogP>
-1.9492

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02339

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3

>  <Precursor_InChIKey>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0629

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctF`HSBFPBLddNbaRuTuQU@@ !B|wbt^Ha}uwvH@ha}_`A~Oxc|bGvH@`

>  <Molecule Name>
BTM02340

>  <Molecule Name 2>
BTM02340

>  <InChI>
InChI=1S/C5H10O6S/c1-3-10-5(6)4(2)11-12(7,8)9/h4H,3H2,1-2H3,(H,7,8,9)

>  <InChiKey>
ZFRDKRUODJRLQQ-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O6S

>  <Major_Isotope_Mass>
198.019809

>  <ALogP>
-0.3533

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02340

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3

>  <Precursor_InChIKey>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0629

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 O 5.1961 4.5 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 O 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 O 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 3.4641 1.4999 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 2.9999 0.0 0
M  V30 19 O 3.4641 -0.5 0.0 0
M  V30 20 O 1.732 -0.4999 0.0 0
M  V30 21 C 4.3301 3.9999 0.0 0
M  V30 22 C 1.732 -1.4999 0.0 0
M  V30 23 C 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AH@@HIrVkIrdwKMkvl~ISUUUUUMU@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c}~O}^}bGwWoWx?bGt

>  <Molecule Name>
BTM02341

>  <Molecule Name 2>
BTM02341

>  <InChI>
InChI=1S/C14H24O9/c1-3-5-7(6-8(15)21-4-2)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h7,9-12,14,16-18H,3-6H2,1-2H3,(H,19,20)

>  <InChiKey>
FOEQDUKQOIPFQR-UHFFFAOYSA-N

>  <SMILES>
CCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O9

>  <Major_Isotope_Mass>
336.142032

>  <ALogP>
-2.3837

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02341

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LYRIITRHDCNUHV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCC(O)CC(=O)OCC

>  <Precursor_InChI>
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

>  <Precursor_InChIKey>
LYRIITRHDCNUHV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.4999 0.0 0
M  V30 2 O 5.6961 0.6339 0.0 0
M  V30 3 O 4.6961 2.366 0.0 0
M  V30 4 O 4.3301 0.9999 0.0 0
M  V30 5 O 6.0621 1.9999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 O 1.732 -0.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\F`HSBWPBLddNbRbvVjjZjJh@ !BeR}_Eha}_`A~Oxa}uwvH?M_|_`BH_]]}bOrH_P

>  <Molecule Name>
BTM02342

>  <Molecule Name 2>
BTM02342

>  <InChI>
InChI=1S/C8H16O6S/c1-3-5-7(14-15(10,11)12)6-8(9)13-4-2/h7H,3-6H2,1-2H3,(H,10,11,12)

>  <InChiKey>
HAGKQYRUPDQXPJ-UHFFFAOYSA-N

>  <SMILES>
CCCC(OS(O)(=O)=O)CC(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O6S

>  <Major_Isotope_Mass>
240.066759

>  <ALogP>
-0.7878

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02342

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LYRIITRHDCNUHV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCC(O)CC(=O)OCC

>  <Precursor_InChI>
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

>  <Precursor_InChIKey>
LYRIITRHDCNUHV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HIrVk^ceInV[WumYTRasZjjjjfh@H@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}_`@w_C]|_`@

>  <Molecule Name>
BTM02343

>  <Molecule Name 2>
BTM02343

>  <InChI>
InChI=1S/C16H20O10/c17-10(8-25-9-4-2-1-3-5-9)23-6-7-24-16-13(20)11(18)12(19)14(26-16)15(21)22/h1-5,11-14,16,18-20H,6-8H2,(H,21,22)

>  <InChiKey>
ZUCOXOAPUIPSCT-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOC1OC(C(O)=O)C(C(C1O)O)O)COC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
-0.536

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02343

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHOYGDJJZRTPRS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCO)COC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C10H12O4/c11-6-7-13-10(12)8-14-9-4-2-1-3-5-9/h1-5,11H,6-8H2

>  <Precursor_InChIKey>
ZHOYGDJJZRTPRS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAr@HHpSdm@BLddNRTrTRPXkUTu@@@@@ !B|wbt^M^}bGwW?M^}u?sWoWx?u?sWo]_|u{u~@M\Bu?q~@@

>  <Molecule Name>
BTM02344

>  <Molecule Name 2>
BTM02344

>  <InChI>
InChI=1S/C10H12O7S/c11-10(15-6-7-17-18(12,13)14)8-16-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13,14)

>  <InChiKey>
XIFKEUBXBHTQLE-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOS(O)(=O)=O)COC1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O7S

>  <Major_Isotope_Mass>
276.030374

>  <ALogP>
1.0599

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02344

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHOYGDJJZRTPRS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCO)COC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C10H12O4/c11-6-7-13-10(12)8-14-9-4-2-1-3-5-9/h1-5,11H,6-8H2

>  <Precursor_InChIKey>
ZHOYGDJJZRTPRS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 6.9282 -3.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 6.9282 -4.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 7.7942 3.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 8.6602 2.5 0.0 0
M  V30 28 O 7.7942 4.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lAH@AOCeMGDemgo`@cIEDdhhdididlbhiYUUTuMSUUMS@@@ !BupJH@gx@uwvH_]\BupJH@gx?_`CW_]]}bGwW_Xa}upKW@gx?b@I~O}]}uwvH_Xa}b@JH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM02345

>  <Molecule Name 2>
BTM02345

>  <InChI>
InChI=1S/C20H35N3O8S/c1-3-5-6-7-13(10-18(27)31-4-2)32-12-15(19(28)22-11-17(25)26)23-16(24)9-8-14(21)20(29)30/h13-15H,3-12,21H2,1-2H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
AXLSMIQEQWSRBK-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O8S

>  <Major_Isotope_Mass>
477.214486

>  <ALogP>
-3.5208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02345

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AISZSTYLOVXFII-CMDGGOBGSA-N

>  <Precursor_SMILE>
C(/C=C/CCCCC)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+

>  <Precursor_InChIKey>
AISZSTYLOVXFII-CMDGGOBGSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9904 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9904 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.8432 2.799 0.0 0
M  V30 17 C 10.5932 1.4999 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 C 6.4952 4.5 0.0 0
M  V30 20 C 6.4952 6.0 0.0 0
M  V30 21 C 7.7942 6.75 0.0 0
M  V30 22 C 5.1961 6.75 0.0 0
M  V30 23 C 5.1961 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIbeLISUUUUUTu@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwq~@C\}uwp

>  <Molecule Name>
BTM02346

>  <Molecule Name 2>
BTM02346

>  <InChI>
InChI=1S/C16H28O7/c1-5-9(2)7-6-8-16(3,4)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h10-13,15,17-19H,2,5-8H2,1,3-4H3,(H,20,21)

>  <InChiKey>
BMKUKNOIWXQFHA-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCC(CC)=C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.6621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02346

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOATZOQREKBJMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCC(CC)=C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h11H,2,5-8H2,1,3-4H3

>  <Precursor_InChIKey>
VOATZOQREKBJMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 O 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 O 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 O 6.0621 3.0 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 C 0.866 0.9999 0.0 0
M  V30 17 C 0.866 2.9999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 3.9999 0.0 0
M  V30 20 C 0.0 2.4999 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ}kLISUUUUUUT@@ !B?c?WoXb}b@K~wpb}MsvH_X`B?m?~Owx@RGwW?Hc|_`BH_]_|b@I~Ox`B

>  <Molecule Name>
BTM02347

>  <Molecule Name 2>
BTM02347

>  <InChI>
InChI=1S/C15H28O7/c1-7(2)5-9(6-8(3)4)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h7-13,15-18H,5-6H2,1-4H3,(H,19,20)

>  <InChiKey>
LLSCBMDSHQJCQL-UHFFFAOYSA-N

>  <SMILES>
CC(CC(CC(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-0.4984

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02347

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC(CC(C)C)O)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

>  <Precursor_InChIKey>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 3.9641 0.6339 0.0 0
M  V30 3 O 2.9641 2.366 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPzIJJKUUUP@@ !BraA@J]\B_c}~@H`BupJH_]]}bOq~O}_|_c|

>  <Molecule Name>
BTM02348

>  <Molecule Name 2>
BTM02348

>  <InChI>
InChI=1S/C9H20O4S/c1-7(2)5-9(6-8(3)4)13-14(10,11)12/h7-9H,5-6H2,1-4H3,(H,10,11,12)

>  <InChiKey>
RYEJUEQKNYOCTL-UHFFFAOYSA-N

>  <SMILES>
CC(CC(CC(C)C)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
1.0975

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02348

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC(CC(C)C)O)C

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

>  <Precursor_InChIKey>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUSUMPHN` !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM02349

>  <Molecule Name 2>
BTM02349

>  <InChI>
InChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7+

>  <InChiKey>
XJJHWRIXQMBBGX-JXMROGBWSA-N

>  <SMILES>
C(/C=C(/CCC=C(C)C)\C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
0.695

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02349

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLZPCOQZEFWAFX-JXMROGBWSA-N

>  <Precursor_SMILE>
C(/C=C(/CCC=C(C)C)\C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

>  <Precursor_InChIKey>
GLZPCOQZEFWAFX-JXMROGBWSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZijf`ah !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM02350

>  <Molecule Name 2>
BTM02350

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,11,12,13)/b10-7+

>  <InChiKey>
OLJYZVCOHXCPAB-JXMROGBWSA-N

>  <SMILES>
C(/C=C(/CCC=C(C)C)\C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
2.2909

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02350

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GLZPCOQZEFWAFX-JXMROGBWSA-N

>  <Precursor_SMILE>
C(/C=C(/CCC=C(C)C)\C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+

>  <Precursor_InChIKey>
GLZPCOQZEFWAFX-JXMROGBWSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 2.4999 0.0 0
M  V30 11 C 3.4641 2.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O 7.7942 0.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 8.6602 1.4999 0.0 0
M  V30 19 O 6.0621 2.9999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 C 8.6602 2.4999 0.0 0
M  V30 23 O 7.7942 3.9999 0.0 0
M  V30 24 O 9.5262 0.0 0.0 0
M  V30 25 O 10.3923 1.4999 0.0 0
M  V30 26 O 9.5262 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 11 14
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HEyK^cgdTRbTRRraTTrbU[MVhJBbjjih`@@ !B_c~H_]^}bOsW?Gx?bGu~@M^}u{vH@m_|_c~H_[^}_hCW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM02351

>  <Molecule Name 2>
BTM02351

>  <InChI>
InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-6-4-5-7-10(9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)

>  <InChiKey>
LYVYEUMUNQIMQO-UHFFFAOYSA-N

>  <SMILES>
CCCCOC(=O)C1=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.9903

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02351

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFDUWSBGVPBWKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCOC(=O)C1=CC=CC=C1O

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3

>  <Precursor_InChIKey>
YFDUWSBGVPBWKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 9.5262 1.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 8.6602 -1.4999 0.0 0
M  V30 9 N 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -1.5 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 13.8564 -0.5 0.0 0
M  V30 14 O 12.9903 -2.0 0.0 0
M  V30 15 N 11.2583 -2.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 13.8564 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 11.2583 -3.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 10.3923 -3.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 9.5262 -3.0 0.0 0
M  V30 26 O 10.3923 -4.5 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 N 16.4544 1.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 O 18.1865 0.0 0.0 0
M  V30 33 O 17.3205 -1.4999 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.866 1.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejR\AH@AGCeMK@aio`P@cIEDihieLieddhhhSDUJjjfffjjZjff`@@ !BupJH@m]}_`BH_]\B_c~H@gx?_`CW_Wx@uwvH_]\BupJH@hc|uwu~@Ha}upJH@gx?b@KW_Wx@bGu~@M\BupJH@m]}upKW_Wx@

>  <Molecule Name>
BTM02352

>  <Molecule Name 2>
BTM02352

>  <InChI>
InChI=1S/C25H43N3O8S/c1-15(2)7-6-8-16(3)11-12-36-25(35)17(4)18(5)37-14-20(23(32)27-13-22(30)31)28-21(29)10-9-19(26)24(33)34/h7,16-20H,6,8-14,26H2,1-5H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
LUIMSBJADGLXKD-UHFFFAOYSA-N

>  <SMILES>
CC(C)=CCCC(CCOC(C(C)C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H43N3O8S

>  <Major_Isotope_Mass>
545.277086

>  <ALogP>
-0.5371

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02352

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCFQYMKLDPWFHZ-MKMNVTDBSA-N

>  <Precursor_SMILE>
CC(C)=CCCC(CCOC(/C(/C)=C/C)=O)C

>  <Precursor_InChI>
InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6+

>  <Precursor_InChIKey>
UCFQYMKLDPWFHZ-MKMNVTDBSA-N

>  <Precursor_Major_Isotope_Mass>
238.1932

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 1.848 -2.049 0.0 0
M  V30 18 C 3.348 -2.049 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkYEMDhidmiDXdaJ[ujjjjjh@H@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?RaA@JXa}_c~H@ha}bGvH?@

>  <Molecule Name>
BTM02353

>  <Molecule Name 2>
BTM02353

>  <InChI>
InChI=1S/C17H24O7/c1-17(2,8-10-6-4-3-5-7-10)9-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-7,11-14,16,18-20H,8-9H2,1-2H3,(H,21,22)

>  <InChiKey>
DMCTUGJDVRRUMN-UHFFFAOYSA-N

>  <SMILES>
O(CC(CC1=CC=CC=C1)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
0.9512

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02353

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VNGAHMPMLRTSLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CC1=CC=CC=C1)(C)C

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

>  <Precursor_InChIKey>
VNGAHMPMLRTSLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 1.848 -2.049 0.0 0
M  V30 10 C 3.348 -2.049 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddardQbR]yZjj@@@@ !BK|hVPKwW@Gx?_kwWOwxPeRe_o]\?_osWo]^}u?sW

>  <Molecule Name>
BTM02354

>  <Molecule Name 2>
BTM02354

>  <InChI>
InChI=1S/C11H16O4S/c1-11(2,9-15-16(12,13)14)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,12,13,14)

>  <InChiKey>
DEKMTJQLCIKIDC-UHFFFAOYSA-N

>  <SMILES>
O(CC(CC1=CC=CC=C1)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O4S

>  <Major_Isotope_Mass>
244.07693

>  <ALogP>
2.5471

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02354

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VNGAHMPMLRTSLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(CC1=CC=CC=C1)(C)C

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-11(2,9-12)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

>  <Precursor_InChIKey>
VNGAHMPMLRTSLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 5.1961 1.4999 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 5.1961 2.4999 0.0 0
M  V30 21 C 3.4641 2.5 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 O 1.732 -0.5 0.0 0
M  V30 24 C 4.3301 2.9999 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HIrVkU[dTtRbfRttRRbNDhoVjjjj``Xj@@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?u{wWo]^}bGu~Owx?bGt

>  <Molecule Name>
BTM02355

>  <Molecule Name 2>
BTM02355

>  <InChI>
InChI=1S/C17H22O9/c1-2-24-11(18)8-10(9-6-4-3-5-7-9)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h3-7,10,12-15,17,19-21H,2,8H2,1H3,(H,22,23)

>  <InChiKey>
YDEGYNQVIRDMEJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)C(CC(OCC)=O)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.1848

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02355

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVIBDQWVFHDBOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)C(CC(OCC)=O)O

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3

>  <Precursor_InChIKey>
DVIBDQWVFHDBOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 6.1961 -1.4999 0.0 0
M  V30 3 O 4.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 5.1961 2.4999 0.0 0
M  V30 13 C 3.4641 2.5 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 C 4.3301 2.9999 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 13 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@r@HHpRs`AFRRGQQIJHxwejhHFJHTh@@ !BmGos^x`BupJHoWx?bOsWoXb}_`A~Owx?upJH@hb}_`BH@`

>  <Molecule Name>
BTM02356

>  <Molecule Name 2>
BTM02356

>  <InChI>
InChI=1S/C11H14O6S/c1-2-16-11(12)8-10(17-18(13,14)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14,15)

>  <InChiKey>
WCDANBVZCDXFTR-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)C(CC(OCC)=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O6S

>  <Major_Isotope_Mass>
274.051109

>  <ALogP>
1.4111

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02356

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVIBDQWVFHDBOP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)C(CC(OCC)=O)O

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3

>  <Precursor_InChIKey>
DVIBDQWVFHDBOP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.8007 -0.038 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0
M  V30 16 C -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1543 0.5768 0.0 0
M  V30 18 C 1.104 -0.8625 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C 0.2342 -2.4353 0.0 0
M  V30 21 C 0.3056 0.5562 0.0 0
M  V30 22 C -1.5826 -0.8364 0.0 0
M  V30 23 C -1.5589 0.6705 0.0 0
M  V30 24 C 0.7863 1.0432 0.0 0
M  V30 25 C 1.1855 0.2222 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 9 11
M  V30 26 1 19 22
M  V30 27 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ}]MJIRZeFuUUUUUUUT@@ !BOIDjtnX}EXv|d^Z}JmKfOVuCoID|dW|VycwmngzCRbCm~Ucj_msm~UQ\hodULgzC

>  <Molecule Name>
BTM02357

>  <Molecule Name 2>
BTM02357

>  <InChI>
InChI=1S/C18H30O7/c1-4-18(16(2)6-5-7-17(18,3)9-8-16)25-15-12(21)10(19)11(20)13(24-15)14(22)23/h10-13,15,19-21H,4-9H2,1-3H3,(H,22,23)

>  <InChiKey>
IJPVWJALNGXNFK-UHFFFAOYSA-N

>  <SMILES>
CCC1(OC2OC(C(O)=O)C(C(C2O)O)O)C3(C)CCCC1(C)CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O7

>  <Major_Isotope_Mass>
358.199153

>  <ALogP>
-2.1206

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02357

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AKVDDUFUTRWZKY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1(O)C2(C)CCCC1(C)CC2

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-4-12(13)10(2)6-5-7-11(12,3)9-8-10/h13H,4-9H2,1-3H3

>  <Precursor_InChIKey>
AKVDDUFUTRWZKY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAp@@HIrVkIMrsZ}kbUEKUUUT@E@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@MpH

>  <Molecule Name>
BTM02358

>  <Molecule Name 2>
BTM02358

>  <InChI>
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

>  <InChiKey>
JPAUCQAJHLSMQW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O7

>  <Major_Isotope_Mass>
284.089603

>  <ALogP>
0.374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02358

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

>  <Precursor_InChIKey>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLB`HSB@HrRPzIKRju@A@@@ !BMH^KAwA|M{pH_]B|_g~H?]B}_g?poP

>  <Molecule Name>
BTM02359

>  <Molecule Name 2>
BTM02359

>  <InChI>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

>  <InChiKey>
WGNAKZGUSRVWRH-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O4S

>  <Major_Isotope_Mass>
188.01433

>  <ALogP>
1.7834

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02359

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

>  <Precursor_InChIKey>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ~rheYJuUUUUUU@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOU_|_`CWOU_|U?sWOP

>  <Molecule Name>
BTM02360

>  <Molecule Name 2>
BTM02360

>  <InChI>
InChI=1S/C14H24O7/c15-9-10(16)12(13(18)19)21-14(11(9)17)20-7-6-8-4-2-1-3-5-8/h8-12,14-17H,1-7H2,(H,18,19)

>  <InChiKey>
XJEBVPDAXBAHSH-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O7

>  <Major_Isotope_Mass>
304.152203

>  <ALogP>
-3.0403

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02360

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QJQZRLXDLORINA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)CCO

>  <Precursor_InChI>
InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2

>  <Precursor_InChIKey>
QJQZRLXDLORINA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPyJIKSVjjj`@ !B|wbt^Hb}u{vH@hb}b@JH_Wx@bOrH@gx@

>  <Molecule Name>
BTM02361

>  <Molecule Name 2>
BTM02361

>  <InChI>
InChI=1S/C8H16O4S/c9-13(10,11)12-7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,9,10,11)

>  <InChiKey>
PEKBRUICAHUYDU-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16O4S

>  <Major_Isotope_Mass>
208.07693

>  <ALogP>
-1.4444

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02361

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QJQZRLXDLORINA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)CCO

>  <Precursor_InChI>
InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2

>  <Precursor_InChIKey>
QJQZRLXDLORINA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.732 1.4999 0.0 0
M  V30 20 C 0.0 1.4999 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ~sZxeUZuUUUUUTu@@@ !B_`CW?Hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?bGwWoZ`B@S|HgPb]@S~H_P

>  <Molecule Name>
BTM02362

>  <Molecule Name 2>
BTM02362

>  <InChI>
InChI=1S/C17H28O7/c1-9-3-5-11(6-4-9)10(2)7-8-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h3,10-15,17-20H,4-8H2,1-2H3,(H,21,22)

>  <InChiKey>
SDTGDFFVTWKVHF-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(=CC1)C)C(CCOC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O7

>  <Major_Isotope_Mass>
344.183503

>  <ALogP>
-1.2595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02362

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JTVKFAPEIBMMHX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(=CC1)C)C(CCO)C

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3

>  <Precursor_InChIKey>
JTVKFAPEIBMMHX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 C 0.0 1.4999 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 2.5 0.0 0
M  V30 15 C 0.866 3.0 0.0 0
M  V30 16 C 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddarTTrVlyZjjjZ@@ !BxKTYww}^WHaCuw}^P}]?WdKw?Q\]LC?~O?x]LG}^

>  <Molecule Name>
BTM02363

>  <Molecule Name 2>
BTM02363

>  <InChI>
InChI=1S/C11H20O4S/c1-9-3-5-11(6-4-9)10(2)7-8-15-16(12,13)14/h3,10-11H,4-8H2,1-2H3,(H,12,13,14)

>  <InChiKey>
TVYWFLQKCMCYDD-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(=CC1)C)C(CCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O4S

>  <Major_Isotope_Mass>
248.10823

>  <ALogP>
0.3364

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02363

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JTVKFAPEIBMMHX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(=CC1)C)C(CCO)C

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3

>  <Precursor_InChIKey>
JTVKFAPEIBMMHX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwpJ@JZfhugMz^x@cIDeEDhiimddheCiUUTsMUTuTp@@ !BuwvH_]\Bb@KW_Wx@bGu~@M\Bb@KW@gx?b@I~@M]}_`BH_]\BupJH@m]}uwu~@Ha}_c?W@h`B_`CW_P

>  <Molecule Name>
BTM02364

>  <Molecule Name 2>
BTM02364

>  <InChI>
InChI=1S/C18H31N3O8S/c1-3-4-7-29-18(28)11(2)9-30-10-13(16(25)20-8-15(23)24)21-14(22)6-5-12(19)17(26)27/h11-13H,3-10,19H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
PSRKWRPPDDDCLI-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCCCC)C(C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H31N3O8S

>  <Major_Isotope_Mass>
449.183186

>  <ALogP>
-2.9639

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02364

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOGAXMICEFXMKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCCCC)C(C)=C

>  <Precursor_InChI>
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3

>  <Precursor_InChIKey>
SOGAXMICEFXMKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -5.2499 0.0 0
M  V30 2 C 9.0932 -4.4999 0.0 0
M  V30 3 O 7.7942 -5.25 0.0 0
M  V30 4 C 9.0932 -2.9999 0.0 0
M  V30 5 O 7.7942 -2.25 0.0 0
M  V30 6 C 10.3923 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -2.9999 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 6.4951 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 11.6913 0.0 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 9.0932 1.5 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 3.8971 -2.9999 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 O 2.598 -0.75 0.0 0
M  V30 20 C 3.8971 -4.5 0.0 0
M  V30 21 C 6.4951 -4.5 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 5.1961 -5.25 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HIrVkIzdwKMkwJkpeEZuUUUTDDM@@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwvH@m_|bGu~@Gx@b@JH@m_|_`CWoWx@

>  <Molecule Name>
BTM02365

>  <Molecule Name 2>
BTM02365

>  <InChI>
InChI=1S/C16H20O9/c1-8(17)23-7-10(9-5-3-2-4-6-9)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-6,10-14,16,18-20H,7H2,1H3,(H,21,22)

>  <InChiKey>
HTEUWDTVPCJAJI-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OCC(OC1OC(C(O)=O)C(C(C1O)O)O)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O9

>  <Major_Isotope_Mass>
356.110732

>  <ALogP>
-0.5508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02365

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGJIFOZQMCBQIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OCC(O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

>  <Precursor_InChIKey>
QGJIFOZQMCBQIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 1.4999 0.0 0
M  V30 2 O 4.9951 1.5 0.0 0
M  V30 3 O 7.9951 1.4999 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 6.4951 3.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 O 2.598 -0.75 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 -4.5 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 5.1961 -5.25 0.0 0
M  V30 16 O 1.299 1.5 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpQW`AFRRGQQIIZF\mUAACDJT@@ !B|wbt^M^}bKwW@gx@u{vH@m\B_c}~@Gx@u{wW@m\B_c|

>  <Molecule Name>
BTM02366

>  <Molecule Name 2>
BTM02366

>  <InChI>
InChI=1S/C10H12O6S/c1-8(11)15-7-10(16-17(12,13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13,14)

>  <InChiKey>
AUSVISVDMYCMFY-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OCC(OS(O)(=O)=O)C1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O6S

>  <Major_Isotope_Mass>
260.035459

>  <ALogP>
1.0451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02366

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGJIFOZQMCBQIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OCC(O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-8(11)13-7-10(12)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

>  <Precursor_InChIKey>
QGJIFOZQMCBQIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9904 2.25 0.0 0
M  V30 3 O 12.9904 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9904 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4952 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 1.848 -2.049 0.0 0
M  V30 23 C 3.348 -2.049 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ}kmHeQRuUUUUUUU@@@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAp@ky_JCupO[y_RCwH?KP{lwmHOP

>  <Molecule Name>
BTM02367

>  <Molecule Name 2>
BTM02367

>  <InChI>
InChI=1S/C17H30O7/c1-4-17(2,3)9-5-7-10(8-6-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h9-14,16,18-20H,4-8H2,1-3H3,(H,21,22)

>  <InChiKey>
CTUSYSXTNVYHGV-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)C(C)(C)CC)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O7

>  <Major_Isotope_Mass>
346.199153

>  <ALogP>
-1.3052

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02367

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDQZABQVXYELSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)C(C)(C)CC)O

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3

>  <Precursor_InChIKey>
VDQZABQVXYELSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 8.3432 0.2009 0.0 0
M  V30 3 O 9.8432 2.799 0.0 0
M  V30 4 O 7.7942 2.25 0.0 0
M  V30 5 O 10.3923 0.75 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 1.848 -2.049 0.0 0
M  V30 15 C 3.348 -2.049 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddatRVTbdiZjjjj@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]lxPLAB`B

>  <Molecule Name>
BTM02368

>  <Molecule Name 2>
BTM02368

>  <InChI>
InChI=1S/C11H22O4S/c1-4-11(2,3)9-5-7-10(8-6-9)15-16(12,13)14/h9-10H,4-8H2,1-3H3,(H,12,13,14)

>  <InChiKey>
BSCOGVWUEZSLLM-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)C(C)(C)CC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22O4S

>  <Major_Isotope_Mass>
250.12388

>  <ALogP>
0.2907

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02368

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDQZABQVXYELSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)C(C)(C)CC)O

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3

>  <Precursor_InChIKey>
VDQZABQVXYELSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZJxeIruUUUP@T@@@ !B_`CW@hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_Z`B@S|HgPb]@S~H_P

>  <Molecule Name>
BTM02369

>  <Molecule Name 2>
BTM02369

>  <InChI>
InChI=1S/C14H18O7/c1-7-2-4-8(5-3-7)6-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-5,9-12,14-17H,6H2,1H3,(H,18,19)

>  <InChiKey>
AGCAPOMXARPLDJ-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=C(C=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02369

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC=C(C=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPyQIY]Vj@B@@ !Bs?Hfp@AA@y\|r@AA?F`b]tB~PKxb]pAA

>  <Molecule Name>
BTM02370

>  <Molecule Name 2>
BTM02370

>  <InChI>
InChI=1S/C8H10O4S/c1-7-2-4-8(5-3-7)6-12-13(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

>  <InChiKey>
DJVCWKXPEQPBAY-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=C(C=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.6629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02370

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC=C(C=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
KMTDMTZBNYGUNX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkAR[efu}aJZjjjjj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?u{vH_P

>  <Molecule Name>
BTM02371

>  <Molecule Name 2>
BTM02371

>  <InChI>
InChI=1S/C10H18O8/c1-4(11)2-3-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h4-8,10-14H,2-3H2,1H3,(H,15,16)

>  <InChiKey>
KXRNVOPYWZLATM-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8

>  <Major_Isotope_Mass>
266.100168

>  <ALogP>
-2.8408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02371

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

>  <Precursor_InChIKey>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkQR[efu{qJZjjjjj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_P

>  <Molecule Name>
BTM02372

>  <Molecule Name 2>
BTM02372

>  <InChI>
InChI=1S/C10H18O8/c1-4(2-3-11)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h4-8,10-14H,2-3H2,1H3,(H,15,16)

>  <InChiKey>
VRAGNYRPHHOBAB-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8

>  <Major_Isotope_Mass>
266.100168

>  <ALogP>
-2.8408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02372

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

>  <Precursor_InChIKey>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0 CFG=1
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9 CFG=3
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBD@cIICdhmUUGD@@ !B|wbt^M]}bGwW@m]}upI~@M]}

>  <Molecule Name>
BTM02373

>  <Molecule Name 2>
BTM02373

>  <InChI>
InChI=1S/C4H10O5S/c1-4(5)2-3-9-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)

>  <InChiKey>
ZOHZAGQKDFDWDV-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S

>  <Major_Isotope_Mass>
170.024894

>  <ALogP>
-1.2449

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02373

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

>  <Precursor_InChIKey>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBd@cIIChlmUUET@@ !Bu@^KA?A|mwsp__A|_g?p?_A|

>  <Molecule Name>
BTM02374

>  <Molecule Name 2>
BTM02374

>  <InChI>
InChI=1S/C4H10O5S/c1-4(2-3-5)9-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)

>  <InChiKey>
GNFDWDRKURWVPE-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S

>  <Major_Isotope_Mass>
170.024894

>  <ALogP>
-1.2449

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02374

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)O)O

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

>  <Precursor_InChIKey>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.25 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -1.299 1.5 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C 0.7499 -3.549 0.0 0
M  V30 25 C 1.4999 -2.2499 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 9 11
M  V30 27 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZ}{LtbTv[UUUUSTuUPH^` !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?Gx@u{wW?Hc|u?qt~?M{u{t

>  <Molecule Name>
BTM02375

>  <Molecule Name 2>
BTM02375

>  <InChI>
InChI=1S/C19H30O7/c1-10-6-5-9-19(3,4)12(10)8-7-11(2)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h6-8,11-16,18,20-22H,5,9H2,1-4H3,(H,23,24)/b8-7+

>  <InChiKey>
GTAVYJOTOJYGMX-BQYQJAHWSA-N

>  <SMILES>
CC(/C=C/C1C(=CCCC1(C)C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O7

>  <Major_Isotope_Mass>
370.199153

>  <ALogP>
0.5086

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02375

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWDOJWCZWKWKSE-BQYQJAHWSA-N

>  <Precursor_SMILE>
CC(/C=C/C1C(=CCCC1(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+

>  <Precursor_InChIKey>
PWDOJWCZWKWKSE-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
194.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 1.5 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 0.7499 -3.549 0.0 0
M  V30 17 C 1.4999 -2.2499 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddatVTTTb]EZjZfjhDNP !BmGos^}_|bOsWo]_|_c?Wo]_|_`CW_]_|bOsW?KQ{|woWoP

>  <Molecule Name>
BTM02376

>  <Molecule Name 2>
BTM02376

>  <InChI>
InChI=1S/C13H22O4S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)17-18(14,15)16/h6-8,11-12H,5,9H2,1-4H3,(H,14,15,16)/b8-7+

>  <InChiKey>
DUVDTDHOBILALT-BQYQJAHWSA-N

>  <SMILES>
CC(/C=C/C1C(=CCCC1(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O4S

>  <Major_Isotope_Mass>
274.12388

>  <ALogP>
2.1045

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02376

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWDOJWCZWKWKSE-BQYQJAHWSA-N

>  <Precursor_SMILE>
CC(/C=C/C1C(=CCCC1(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+

>  <Precursor_InChIKey>
PWDOJWCZWKWKSE-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
194.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -2.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkYEMDhidmhhhjIVZmUUUUUTu@@@ !B_`CW@h`BbKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_Wx?bOrH_]^}bGu~@Hc|bGt

>  <Molecule Name>
BTM02377

>  <Molecule Name 2>
BTM02377

>  <InChI>
InChI=1S/C16H26O7/c1-7-4-8(2)10(9(3)5-7)6-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,8-14,16-19H,5-6H2,1-3H3,(H,20,21)

>  <InChiKey>
PVVJDRHWOSIDGW-UHFFFAOYSA-N

>  <SMILES>
C1(C(C=C(CC1C)C)C)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.8973

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02377

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMXUBGVVJLVCPB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C=C(CC1C)C)C)CO

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3

>  <Precursor_InChIKey>
DMXUBGVVJLVCPB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 1.299 -3.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 14 15
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPyQQQW[VjjjZ@@ !B|wbt^M]}bKwW@m]}u?q~O}]}_`CW_Xa}_c?W_P

>  <Molecule Name>
BTM02378

>  <Molecule Name 2>
BTM02378

>  <InChI>
InChI=1S/C10H18O4S/c1-7-4-8(2)10(9(3)5-7)6-14-15(11,12)13/h4,8-10H,5-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
ZACGURKIRPCPFY-UHFFFAOYSA-N

>  <SMILES>
C1(C(C=C(CC1C)C)C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.6986

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02378

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMXUBGVVJLVCPB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C=C(CC1C)C)C)CO

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-11H,5-6H2,1-3H3

>  <Precursor_InChIKey>
DMXUBGVVJLVCPB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 7.7942 2.25 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 9.0932 1.5 0.0 0
M  V30 25 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@H@@HIrVkAR[efu{eU|RdeZjjj``bf`DFp !B?c?WoTa}bOs~wpa}MsvH_Xc|?m?~Owx@RGvH@m_|bGu~@Gx@bOsW?M_|bGu~@M_|

>  <Molecule Name>
BTM02379

>  <Molecule Name 2>
BTM02379

>  <InChI>
InChI=1S/C17H22O8/c1-3-5-9-6-7-10(23-4-2)11(8-9)24-17-14(20)12(18)13(19)15(25-17)16(21)22/h3,5-8,12-15,17-20H,4H2,1-2H3,(H,21,22)/b5-3+

>  <InChiKey>
MRIFIVVHSCFWDZ-HWKANZROSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=CC(=C1)/C=C/C)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O8

>  <Major_Isotope_Mass>
354.131468

>  <ALogP>
0.8733

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02379

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RADIRXJQODWKGQ-HWKANZROSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC(=C1)/C=C/C)OCC

>  <Precursor_InChI>
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

>  <Precursor_InChIKey>
RADIRXJQODWKGQ-HWKANZROSA-N

>  <Precursor_Major_Isotope_Mass>
178.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.5 0.0 0
M  V30 2 O 2.732 2.5 0.0 0
M  V30 3 O 0.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 5.1961 1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 C 6.9282 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAR@HHpPP@cIIChhddmeFVhHHi`DGP !BeR}_Egx@bKwW@gx@u{vH?M_|u?q~@M^}u{vH?M_|u{t

>  <Molecule Name>
BTM02380

>  <Molecule Name 2>
BTM02380

>  <InChI>
InChI=1S/C11H14O5S/c1-3-5-9-6-7-10(15-4-2)11(8-9)16-17(12,13)14/h3,5-8H,4H2,1-2H3,(H,12,13,14)/b5-3+

>  <InChiKey>
OECLZYGLHCCURU-HWKANZROSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=CC(=C1)/C=C/C)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O5S

>  <Major_Isotope_Mass>
258.056195

>  <ALogP>
2.2827

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02380

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RADIRXJQODWKGQ-HWKANZROSA-N

>  <Precursor_SMILE>
C1(O)=C(C=CC(=C1)/C=C/C)OCC

>  <Precursor_InChI>
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+

>  <Precursor_InChIKey>
RADIRXJQODWKGQ-HWKANZROSA-N

>  <Precursor_Major_Isotope_Mass>
178.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -3.4641 -1.4999 0.0 0
M  V30 23 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZJ{BTgKUUUU@AU@@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwwW?Cx@ystwpc_ByswW?Gx@u{t

>  <Molecule Name>
BTM02381

>  <Molecule Name 2>
BTM02381

>  <InChI>
InChI=1S/C16H22O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-6,8,11-14,16-19H,7H2,1-2H3,(H,20,21)

>  <InChiKey>
FPPVHIJNXFSGTD-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=C(COC2OC(C(O)=O)C(C(C2O)O)O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-0.0021

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02381

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=CC=C(CO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

>  <Precursor_InChIKey>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPyQIYQ]Vj@Bh@@ !Bs?Hfp@AA@y\|r@AAHg_|ZDB~PK{|Z@AAOLaBmp

>  <Molecule Name>
BTM02382

>  <Molecule Name 2>
BTM02382

>  <InChI>
InChI=1S/C10H14O4S/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h3-6,8H,7H2,1-2H3,(H,11,12,13)

>  <InChiKey>
ONDXZMPNLZNJMK-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=C(COS(O)(=O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
1.5938

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02382

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=CC=C(CO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

>  <Precursor_InChIKey>
OIGWAXDAPKFNCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ~jISUUUULtAChL@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM02383

>  <Molecule Name 2>
BTM02383

>  <InChI>
InChI=1S/C12H18O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h2-5,7-10,12-15H,6H2,1H3,(H,16,17)/b3-2+,5-4+

>  <InChiKey>
SCDONYUMZBXRKE-MQQKCMAXSA-N

>  <SMILES>
C(/C=C/C=C/C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O7

>  <Major_Isotope_Mass>
274.105253

>  <ALogP>
-0.7183

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02383

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEIRRNXMZYDVDW-MQQKCMAXSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/C)O

>  <Precursor_InChI>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+

>  <Precursor_InChIKey>
MEIRRNXMZYDVDW-MQQKCMAXSA-N

>  <Precursor_Major_Isotope_Mass>
98.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyIIZifAFa` !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM02384

>  <Molecule Name 2>
BTM02384

>  <InChI>
InChI=1S/C6H10O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-5H,6H2,1H3,(H,7,8,9)/b3-2+,5-4+

>  <InChiKey>
WEZGCAOAVUVPIR-MQQKCMAXSA-N

>  <SMILES>
C(/C=C/C=C/C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H10O4S

>  <Major_Isotope_Mass>
178.02998

>  <ALogP>
0.8776

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02384

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEIRRNXMZYDVDW-MQQKCMAXSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/C)O

>  <Precursor_InChI>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+

>  <Precursor_InChIKey>
MEIRRNXMZYDVDW-MQQKCMAXSA-N

>  <Precursor_Major_Isotope_Mass>
98.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 0.5 0.0 0
M  V30 19 C -0.866 -2.0 0.0 0
M  V30 20 C -1.732 -0.5 0.0 0
M  V30 21 C 0.866 1.0 0.0 0
M  V30 22 C -1.732 -1.5 0.0 0
M  V30 23 C -2.598 -2.0 0.0 0
M  V30 24 O -3.4641 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVk]rJZIQSI[RIIEBUfkUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOYW`B?nt~}|VwqZUkpo{WqXK~p

>  <Molecule Name>
BTM02385

>  <Molecule Name 2>
BTM02385

>  <InChI>
InChI=1S/C16H28O8/c1-2-16(5-3-9(7-17)4-6-16)8-23-15-12(20)10(18)11(19)13(24-15)14(21)22/h9-13,15,17-20H,2-8H2,1H3,(H,21,22)

>  <InChiKey>
LWTLJCAYTRKFFU-UHFFFAOYSA-N

>  <SMILES>
O(CC1(CCC(CC1)CO)CC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-2.2751

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02385

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1(CCC(CC1)CO)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9,11-12H,2-8H2,1H3

>  <Precursor_InChIKey>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -1.732 -2.4999 0.0 0
M  V30 23 O -3.4641 -1.4999 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkMR[efu~UyQJSejjjjjjjj@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Xc|_c~H_Xa}_c}@Elho]Om@JP

>  <Molecule Name>
BTM02386

>  <Molecule Name 2>
BTM02386

>  <InChI>
InChI=1S/C16H28O8/c1-2-16(8-17)5-3-9(4-6-16)7-23-15-12(20)10(18)11(19)13(24-15)14(21)22/h9-13,15,17-20H,2-8H2,1H3,(H,21,22)

>  <InChiKey>
LAGRNSGMBWYQJO-UHFFFAOYSA-N

>  <SMILES>
OCC1(CCC(CC1)COC2OC(C(O)=O)C(C(C2O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-2.2751

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02386

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1(CCC(CC1)CO)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9,11-12H,2-8H2,1H3

>  <Precursor_InChIKey>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 2.25 0.0 0
M  V30 2 O 1.848 3.549 0.0 0
M  V30 3 O 3.348 0.9509 0.0 0
M  V30 4 O 1.299 1.5 0.0 0
M  V30 5 O 3.8971 2.9999 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 1.299 -1.5 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -3.8971 -2.9999 0.0 0
M  V30 16 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpSp@cIICeHddUjruUUUT@@ !BWqY~@IToPAY_JYTou?q~Ot@iuwwW_[Qx_c?W_Wx?

>  <Molecule Name>
BTM02387

>  <Molecule Name 2>
BTM02387

>  <InChI>
InChI=1S/C10H20O5S/c1-2-10(8-15-16(12,13)14)5-3-9(7-11)4-6-10/h9,11H,2-8H2,1H3,(H,12,13,14)

>  <InChiKey>
IYDUSQDUZRTNNR-UHFFFAOYSA-N

>  <SMILES>
O(CC1(CCC(CC1)CO)CC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-0.6792

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02387

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1(CCC(CC1)CO)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9,11-12H,2-8H2,1H3

>  <Precursor_InChIKey>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -2.598 -3.7499 0.0 0
M  V30 15 O -5.1961 -2.2499 0.0 0
M  V30 16 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpQp@cIICeDehdkRuUUUT@@ !BWrfUDHc|_c}~@Hc|_`BH_Xc|bOrH_\hPPBe@EkQx

>  <Molecule Name>
BTM02388

>  <Molecule Name 2>
BTM02388

>  <InChI>
InChI=1S/C10H20O5S/c1-2-10(8-11)5-3-9(4-6-10)7-15-16(12,13)14/h9,11H,2-8H2,1H3,(H,12,13,14)

>  <InChiKey>
RZPAJCVYHHJTHN-UHFFFAOYSA-N

>  <SMILES>
OCC1(CCC(CC1)COS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-0.6792

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02388

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1(CCC(CC1)CO)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9,11-12H,2-8H2,1H3

>  <Precursor_InChIKey>
JYQMOHNWAKXCDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -5.25 0.0 0
M  V30 2 C 14.2894 -4.5 0.0 0
M  V30 3 O 12.9904 -5.25 0.0 0
M  V30 4 C 14.2894 -3.0 0.0 0
M  V30 5 O 12.9904 -2.25 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 O 16.8875 0.0 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 14.2894 1.5 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 9.6423 -2.049 0.0 0
M  V30 17 C 11.1423 -2.049 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4952 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 5.1961 -2.25 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 2.598 -2.25 0.0 0
M  V30 25 O 1.299 0.0 0.0 0
M  V30 26 C 3.8971 -3.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{AH@@HIrVk]GdTtRbfRtfJTVbPeMUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwpwOWx@uwsW_@

>  <Molecule Name>
BTM02389

>  <Molecule Name 2>
BTM02389

>  <InChI>
InChI=1S/C18H34O9/c1-10(9-11(24-4)25-5)7-6-8-18(2,3)27-17-14(21)12(19)13(20)15(26-17)16(22)23/h10-15,17,19-21H,6-9H2,1-5H3,(H,22,23)

>  <InChiKey>
GCZXVLPXGYROKL-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(CC(OC)OC)C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O9

>  <Major_Isotope_Mass>
394.220283

>  <ALogP>
-1.4137

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02389

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCJVKUULZGKQDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(CC(OC)OC)C)(C)O

>  <Precursor_InChI>
InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3

>  <Precursor_InChIKey>
QCJVKUULZGKQDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.1881

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 O 8.6602 1.5 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 O 5.1961 -0.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 -2.0 0.0 0
M  V30 17 N 9.5262 -2.0 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 12.1243 -1.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 C 6.0621 3.9999 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 C 8.6602 -3.5 0.0 0
M  V30 27 C 5.1961 4.4999 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 O 7.7942 -3.0 0.0 0
M  V30 31 O 8.6602 -4.5 0.0 0
M  V30 32 C 5.1961 5.4999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 N 14.7224 1.0 0.0 0
M  V30 35 C 15.5884 -0.5 0.0 0
M  V30 36 C 4.3301 5.9999 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 16.4544 0.0 0.0 0
M  V30 39 O 15.5884 -1.5 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^\EH@I@hVNCKOLkgjVP@cIEDheLheEeLeddeDeBmMUSUSSTuUUMUTt@@@ !BupJH@gx@uwvH_X`BupKW@h`B_c}~@Gx@uwvH_]]}bGwW@m\B_c~H@gx?_`CW_Xa}bGwW?M\Bb@JH@gx?_`CW_Wx@bGwW?M\B_c~H@m]}

>  <Molecule Name>
BTM02390

>  <Molecule Name 2>
BTM02390

>  <InChI>
InChI=1S/C26H45N3O10S/c1-3-5-7-9-13-38-23(33)15-20(26(37)39-14-10-8-6-4-2)40-17-19(24(34)28-16-22(31)32)29-21(30)12-11-18(27)25(35)36/h18-20H,3-17,27H2,1-2H3,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
MAUFOOWEQJGAMG-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCC)C(C(CC(=O)OCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H45N3O10S

>  <Major_Isotope_Mass>
591.282566

>  <ALogP>
-5.1488

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02390

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMCVOSQFZZCSLN-QXMHVHEDSA-N

>  <Precursor_SMILE>
O(CCCCCC)C(/C=C\C(=O)OCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11-

>  <Precursor_InChIKey>
QMCVOSQFZZCSLN-QXMHVHEDSA-N

>  <Precursor_Major_Isotope_Mass>
284.1987

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAp@@HIrVkIMrsZ}kBUEKUUUT@E@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@E\}u?sW?M^}_h@

>  <Molecule Name>
BTM02391

>  <Molecule Name 2>
BTM02391

>  <InChI>
InChI=1S/C13H16O7/c1-6-3-2-4-7(5-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)

>  <InChiKey>
ATTIQAQMYRUKGK-UHFFFAOYSA-N

>  <SMILES>
C=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=CC1C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O7

>  <Major_Isotope_Mass>
284.089603

>  <ALogP>
0.374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02391

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(O)=CC=CC1C

>  <Precursor_InChI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

>  <Precursor_InChIKey>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLB`HSB@HrRPzIJRju@A@@@ !BPA[JK}^}_`A~O}^}RKu~Owx?bGwW_P

>  <Molecule Name>
BTM02392

>  <Molecule Name 2>
BTM02392

>  <InChI>
InChI=1S/C7H8O4S/c1-6-3-2-4-7(5-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

>  <InChiKey>
HZGJZZQVDDYIIO-UHFFFAOYSA-N

>  <SMILES>
C=1C(OS(O)(=O)=O)=CC=CC1C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O4S

>  <Major_Isotope_Mass>
188.01433

>  <ALogP>
1.7834

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02392

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(O)=CC=CC1C

>  <Precursor_InChI>
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

>  <Precursor_InChIKey>
RLSSMJSEOOYNOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0575

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 19 O -0.549 1.299 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -2.049 1.299 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C 1.299 -3.0 0.0 0
M  V30 24 C 1.299 -1.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 C -1.299 -4.5 0.0 0
M  V30 27 C 1.299 -4.5 0.0 0
M  V30 28 C 0.0 -5.25 0.0 0
M  V30 29 C -2.799 -4.4999 0.0 0
M  V30 30 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 9 11
M  V30 31 1 22 25
M  V30 32 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PA@@@DBNIMKDlbfbTTrVrbdTfrL`bePrvsUUUUUUUUUU@@@ !BUpJWoWy@rOrW@gx@e{w~`D`BepIW@gy@?dAH?Gy@UpIH@i|V_dBUswy@RKu~Wtc|ROqH?Db}\?at~@

>  <Molecule Name>
BTM02393

>  <Molecule Name 2>
BTM02393

>  <InChI>
InChI=1S/C22H38O8/c1-20(2)8-5-9-21(3)12(20)6-10-22(4,28)13(21)7-11-29-19-16(25)14(23)15(24)17(30-19)18(26)27/h12-17,19,23-25,28H,5-11H2,1-4H3,(H,26,27)

>  <InChiKey>
IZFIHDVXDGDWJC-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCCC2(C)C1CCC(C)(O)C2CCOC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O8

>  <Major_Isotope_Mass>
430.256668

>  <ALogP>
-1.3179

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02393

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3

>  <Precursor_InChIKey>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 C 2.598 0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -2.25 0.0 0
M  V30 23 C 3.8971 -1.5 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 28 C 7.7942 -2.25 0.0 0
M  V30 29 C 9.2942 -0.75 0.0 0
M  V30 30 C 8.5442 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 9 11
M  V30 31 1 20 21
M  V30 32 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PA@@@DBNIMKEdfyYm^n^g]hQSHj[Yjjjjjjjjjj`@@ !BWqYs~uTP]Kb_eeU`\?oUDKQxgyY_ed@iUQBH_Wx@eR~H@gx?b@I~@Hb}_c?W_X`Bb@I~Oxa}|wbt^@

>  <Molecule Name>
BTM02394

>  <Molecule Name 2>
BTM02394

>  <InChI>
InChI=1S/C22H38O8/c1-20(2)8-5-9-21(3)12(20)6-10-22(4,13(21)7-11-23)30-19-16(26)14(24)15(25)17(29-19)18(27)28/h12-17,19,23-26H,5-11H2,1-4H3,(H,27,28)

>  <InChiKey>
FQTNVSHLRLFSFN-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCCC2(C)C1CCC(C)(OC3OC(C(O)=O)C(C(C3O)O)O)C2CCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O8

>  <Major_Isotope_Mass>
430.256668

>  <ALogP>
-1.3179

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02394

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3

>  <Precursor_InChIKey>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4952 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 O -0.549 1.299 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -2.049 1.299 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 C 1.299 -3.0 0.0 0
M  V30 16 C 1.299 -1.5 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 C -1.299 -4.5 0.0 0
M  V30 19 C 1.299 -4.5 0.0 0
M  V30 20 C 0.0 -5.25 0.0 0
M  V30 21 C -2.799 -4.4999 0.0 0
M  V30 22 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 14 17
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AR@HHpQP@cIICdhiEIlcIXJ\kUUUUUUT@@ !BWrfUDH`B_c}~@H`B_`CW@h`BWqY~@ITo_`BH_Wx?b@JH@h`BbGws^KQx

>  <Molecule Name>
BTM02395

>  <Molecule Name 2>
BTM02395

>  <InChI>
InChI=1S/C16H30O5S/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,17)13(15)7-11-21-22(18,19)20/h12-13,17H,5-11H2,1-4H3,(H,18,19,20)

>  <InChiKey>
UWOKDDNCZXAGQA-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCCC2(C)C1CCC(C)(O)C2CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O5S

>  <Major_Isotope_Mass>
334.181395

>  <ALogP>
0.278

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02395

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCCC2(C)C1CCC(C)(O)C2CCO

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3

>  <Precursor_InChIKey>
AIALTZSQORJYNJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0098 2.0013 0.0 0
M  V30 8 C 5.9576 3.9945 0.0 0
M  V30 9 C 5.1486 2.5932 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 5.1291 5.0956 0.0 0
M  V30 13 C 4.9795 4.2024 0.0 0
M  V30 14 C 4.4795 3.3364 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 4.2155 4.6889 0.0 0
M  V30 19 C 5.2336 6.0901 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 3.4065 5.2766 0.0 0
M  V30 24 C 4.4246 6.6779 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 3.5111 6.2712 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 C 2.702 6.859 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 13 14
M  V30 36 1 14 18
M  V30 37 2 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZ\NH@I@ofOLckhTP@cIEDiMMDeECLedlheGCKKHnejjjjjZfjjfjZd@@ !BmGa_Ed@ieQCs^yTobGu~@E|Vrb}H@jT@b@Ks^t@i|wm~@Ha}rb}_Elhob@JH@oM{|wnH_U|VWq[JKx`BeQCs^|hoWqX

>  <Molecule Name>
BTM02396

>  <Molecule Name 2>
BTM02396

>  <InChI>
InChI=1S/C24H37N3O7S/c1-12-3-4-15-16(7-12)14-8-17(15)24(34,9-14)13(2)35-11-19(22(31)26-10-21(29)30)27-20(28)6-5-18(25)23(32)33/h3,13-19,34H,4-11,25H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
ZCSFMCWEBYUQNC-UHFFFAOYSA-N

>  <SMILES>
C12C3CC(C1CC(=CC2)C)CC3(O)C(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O7S

>  <Major_Isotope_Mass>
511.235222

>  <ALogP>
-3.2122

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02396

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVJUDQZBROVIIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C3CC(C1CC(=CC2)C)CC34OC4C

>  <Precursor_InChI>
InChI=1S/C14H20O/c1-8-3-4-11-12(5-8)10-6-13(11)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3

>  <Precursor_InChIKey>
AVJUDQZBROVIIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.1191 3.0877 0.0 0
M  V30 5 C 7.8192 2.046 0.0 0
M  V30 6 C 7.7372 3.0877 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.5798 4.3558 0.0 0
M  V30 9 C 6.4282 4.0388 0.0 0
M  V30 10 O 8.6578 2.5906 0.0 0
M  V30 11 C 7.8715 1.0473 0.0 0
M  V30 12 C 7.4282 4.0388 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.3888 4.9436 0.0 0
M  V30 16 C 4.6662 4.7625 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 6.2843 5.9381 0.0 0
M  V30 21 C 4.5617 5.7571 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 5.3707 6.3449 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 5.2662 7.3394 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 9 12
M  V30 36 1 12 15
M  V30 37 2 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZ\NH@CDoiHjkghTP@cIEHeEDhhuDeLbdeMKAMMGBajjjjjijZjijZd@@ !BPBgs^xa}eR}~@E|VROre@KQ{WrfH?OM{eQA~@Ha}WqZt^E|VbOrH?ITP|wnUDHa}WqY_Eh`B|wos^yTPrb}_EiTP|wl

>  <Molecule Name>
BTM02397

>  <Molecule Name 2>
BTM02397

>  <InChI>
InChI=1S/C24H37N3O7S/c1-12-3-4-15-16(7-12)14-8-17(15)24(9-14,13(2)28)35-11-19(22(32)26-10-21(30)31)27-20(29)6-5-18(25)23(33)34/h3,13-19,28H,4-11,25H2,1-2H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
SQWKDRMMMQQOPF-UHFFFAOYSA-N

>  <SMILES>
C12C3CC(C1CC(=CC2)C)CC3(C(O)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O7S

>  <Major_Isotope_Mass>
511.235222

>  <ALogP>
-3.2122

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02397

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVJUDQZBROVIIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C3CC(C1CC(=CC2)C)CC34OC4C

>  <Precursor_InChI>
InChI=1S/C14H20O/c1-8-3-4-11-12(5-8)10-6-13(11)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3

>  <Precursor_InChIKey>
AVJUDQZBROVIIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 12.9903 -2.25 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 14.2894 1.5 0.0 0
M  V30 8 O 15.5884 -0.75 0.0 0
M  V30 9 O 14.2894 -1.5 0.0 0
M  V30 10 C 11.6913 -3.0 0.0 0
M  V30 11 C 14.2894 -3.0 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 16.8875 0.0 0.0 0
M  V30 15 C 11.6913 -4.5 0.0 0
M  V30 16 C 14.2894 -4.5 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 7.7942 2.25 0.0 0
M  V30 19 N 10.3923 2.25 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 12.9903 -5.25 0.0 0
M  V30 22 C 10.1913 -4.4999 0.0 0
M  V30 23 C 10.9413 -5.799 0.0 0
M  V30 24 C 15.5884 -5.25 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 10.3923 3.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 11.6913 4.5 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 11.6913 6.0 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 1 17 26
M  V30 26 1 19 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 16 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\IH@MD`VNAHagod\P@`haHQHRHRLqDRDRHQHpTQHRJcpjjfjjjZjfjfih@@ !BmGa_EiTPPBgs^u|VmGbUKxa}_`A_ElhoeQBH@h`B|wm@J_M{mGa~@D@Vrb}~@LhoWq[JK?M{|wm_Ee|Vrb~UDOM{rb}_E`

>  <Molecule Name>
BTM02398

>  <Molecule Name 2>
BTM02398

>  <InChI>
InChI=1S/C23H39N3O9S/c1-5-35-21(33)18(23(34)9-13(2)8-22(3,4)12-23)36-11-15(19(30)25-10-17(28)29)26-16(27)7-6-14(24)20(31)32/h13-15,18,34H,5-12,24H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
NABXSOLQSDXYES-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CC(C)CC(C1)(O)C(C(=O)OCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H39N3O9S

>  <Major_Isotope_Mass>
533.240701

>  <ALogP>
-1.5544

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02398

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMWIEEYTJKQJFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CC(C)CC2(C1)OC2C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C13H22O3/c1-5-15-11(14)10-13(16-10)7-9(2)6-12(3,4)8-13/h9-10H,5-8H2,1-4H3

>  <Precursor_InChIKey>
RMWIEEYTJKQJFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1568

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 3.0 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 11.6913 1.5 0.0 0
M  V30 9 C 12.9903 3.75 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 14.2894 3.0 0.0 0
M  V30 15 O 12.9903 5.25 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 7.5933 5.9999 0.0 0
M  V30 18 C 8.3433 7.299 0.0 0
M  V30 19 C 12.9903 6.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 14.2894 6.0 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 14.2894 7.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 15 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\IH@MJ`^KGBngod\P@cIEHeDeMEHdigLllhiXiyUUUTuUMMUSTt@@@ !BmGa_EkQ{b@KW@oM{PAZUKwx@_`A_ElhoWrft^}\BraA@J]_||wm@J_M{eR?JKu|Vrb~t^?M{|wm_Ee|Vrb~UDOM{rb}_E`

>  <Molecule Name>
BTM02399

>  <Molecule Name 2>
BTM02399

>  <InChI>
InChI=1S/C23H39N3O9S/c1-5-35-21(34)18(30)23(9-13(2)8-22(3,4)12-23)36-11-15(19(31)25-10-17(28)29)26-16(27)7-6-14(24)20(32)33/h13-15,18,30H,5-12,24H2,1-4H3,(H,25,31)(H,26,27)(H,28,29)(H,32,33)

>  <InChiKey>
FTJCGOZCVGGSPP-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CC(C)CC(C1)(C(O)C(=O)OCC)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H39N3O9S

>  <Major_Isotope_Mass>
533.240701

>  <ALogP>
-1.5544

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02399

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMWIEEYTJKQJFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CC(C)CC2(C1)OC2C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C13H22O3/c1-5-15-11(14)10-13(16-10)7-9(2)6-12(3,4)8-13/h9-10H,5-8H2,1-4H3

>  <Precursor_InChIKey>
RMWIEEYTJKQJFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1568

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 3.4641 0.5 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 2.598 -2.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkYEMDhidmMHdjhISUUUUUTsT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@mOoW_@o{uwrUks\}uwpwOWx@

>  <Molecule Name>
BTM02400

>  <Molecule Name 2>
BTM02400

>  <InChI>
InChI=1S/C18H30O7/c1-6-11(18(5,7-2)9-8-10(3)4)24-17-14(21)12(19)13(20)15(25-17)16(22)23/h7-8,11-15,17,19-21H,2,6,9H2,1,3-5H3,(H,22,23)

>  <InChiKey>
ULJQRTNIHYMRJN-UHFFFAOYSA-N

>  <SMILES>
CCC(C(CC=C(C)C)(C=C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O7

>  <Major_Isotope_Mass>
358.199153

>  <ALogP>
0.465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02400

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLLRZXYXUWMGHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C(CC=C(C)C)(C=C)C)O

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-6-11(13)12(5,7-2)9-8-10(3)4/h7-8,11,13H,2,6,9H2,1,3-5H3

>  <Precursor_InChIKey>
BLLRZXYXUWMGHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 3.4641 0.5 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddatTbRjbuUULt@@ !BWrfUDH`B_c}~@Hc|u?ss^Ha}mGcW_U|ibOrH_Xc|_c|

>  <Molecule Name>
BTM02401

>  <Molecule Name 2>
BTM02401

>  <InChI>
InChI=1S/C12H22O4S/c1-6-11(16-17(13,14)15)12(5,7-2)9-8-10(3)4/h7-8,11H,2,6,9H2,1,3-5H3,(H,13,14,15)

>  <InChiKey>
ABLWSCNUJRMBCU-UHFFFAOYSA-N

>  <SMILES>
CCC(C(CC=C(C)C)(C=C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O4S

>  <Major_Isotope_Mass>
262.12388

>  <ALogP>
2.0609

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02401

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLLRZXYXUWMGHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C(CC=C(C)C)(C=C)C)O

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-6-11(13)12(5,7-2)9-8-10(3)4/h7-8,11,13H,2,6,9H2,1,3-5H3

>  <Precursor_InChIKey>
BLLRZXYXUWMGHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 O 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIrVkQRdwKMkwvbTuUUUUMT@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c?WoXa}_c~H_P

>  <Molecule Name>
BTM02402

>  <Molecule Name 2>
BTM02402

>  <InChI>
InChI=1S/C12H20O9/c1-3-19-6(13)4-5(2)20-12-9(16)7(14)8(15)10(21-12)11(17)18/h5,7-10,12,14-16H,3-4H2,1-2H3,(H,17,18)

>  <InChiKey>
DJHWQSCQRNGAEX-UHFFFAOYSA-N

>  <SMILES>
CCOC(=O)CC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O9

>  <Major_Isotope_Mass>
308.110732

>  <ALogP>
-1.8077

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02402

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMSUIQOIVADKIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOC(=O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3

>  <Precursor_InChIKey>
OMSUIQOIVADKIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 O 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLF`HSBePBLddNbtrVjijbj@@ !Bu@^KA?A|mwsp?_A|_g?p_Wy?|Gsp__A|

>  <Molecule Name>
BTM02403

>  <Molecule Name 2>
BTM02403

>  <InChI>
InChI=1S/C6H12O6S/c1-3-11-6(7)4-5(2)12-13(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)

>  <InChiKey>
JPQWBDAETFMVIM-UHFFFAOYSA-N

>  <SMILES>
CCOC(=O)CC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O6S

>  <Major_Isotope_Mass>
212.035459

>  <ALogP>
-0.2118

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02403

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMSUIQOIVADKIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOC(=O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3

>  <Precursor_InChIKey>
OMSUIQOIVADKIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkIMrsZ}zspeMUUUUUUU@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuH@lb}R@I~W|b}R@I~Wp

>  <Molecule Name>
BTM02404

>  <Molecule Name 2>
BTM02404

>  <InChI>
InChI=1S/C17H32O7/c1-9(2)8-10(3)6-5-7-11(4)23-17-14(20)12(18)13(19)15(24-17)16(21)22/h9-15,17-20H,5-8H2,1-4H3,(H,21,22)

>  <InChiKey>
TVJKKNYGNLVPTD-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(CC(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O7

>  <Major_Isotope_Mass>
348.214803

>  <ALogP>
-1.6558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02404

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDQVGGOVPFQTRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(CC(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-9(2)8-10(3)6-5-7-11(4)12/h9-12H,5-8H2,1-4H3

>  <Precursor_InChIKey>
HDQVGGOVPFQTRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddatVRbtVjjjj@@ !Bu@^KA?A|mwsp?_A|_g?p__A||Gwp_Gy?|Gwp_Gy?

>  <Molecule Name>
BTM02405

>  <Molecule Name 2>
BTM02405

>  <InChI>
InChI=1S/C11H24O4S/c1-9(2)8-10(3)6-5-7-11(4)15-16(12,13)14/h9-11H,5-8H2,1-4H3,(H,12,13,14)

>  <InChiKey>
YUCXHYKTTJZBEV-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(CC(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O4S

>  <Major_Isotope_Mass>
252.13953

>  <ALogP>
-0.0599

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02405

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HDQVGGOVPFQTRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(CC(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C11H24O/c1-9(2)8-10(3)6-5-7-11(4)12/h9-12H,5-8H2,1-4H3

>  <Precursor_InChIKey>
HDQVGGOVPFQTRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 O 7.7942 -2.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HIrVkAR[efu}mUDijjjjijj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_`@wO]]|MswW_C\}uwp

>  <Molecule Name>
BTM02406

>  <Molecule Name 2>
BTM02406

>  <InChI>
InChI=1S/C15H26O8/c1-2-3-4-5-6-9(16)7-8-22-15-12(19)10(17)11(18)13(23-15)14(20)21/h10-13,15,17-19H,2-8H2,1H3,(H,20,21)

>  <InChiKey>
UAFOSDRBUKMKID-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(=O)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
-3.3883

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02406

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCTDZLVBGWXNSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(=O)CCO

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3

>  <Precursor_InChIKey>
KCTDZLVBGWXNSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 5.1961 -1.4999 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\J`HSBD@cIICdiddejijj@@ !B|wbt^Ha}uwvH@ha}bOq~@Ha}b@JH_Xc|bGvH@`

>  <Molecule Name>
BTM02407

>  <Molecule Name 2>
BTM02407

>  <InChI>
InChI=1S/C9H18O5S/c1-2-3-4-5-6-9(10)7-8-14-15(11,12)13/h2-8H2,1H3,(H,11,12,13)

>  <InChiKey>
LNRAKSCIQZWWHP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(=O)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O5S

>  <Major_Isotope_Mass>
238.087495

>  <ALogP>
-1.7924

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02407

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KCTDZLVBGWXNSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(=O)CCO

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3

>  <Precursor_InChIKey>
KCTDZLVBGWXNSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 O -0.866 1.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 1.5 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 9 11
M  V30 23 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkQR[efu~YTRluZjjjhHH`@@ !B_c~Ho]]}upI~w{^}bKwW_]_|_m}~Owx@uwwW?Gx@u{vH@m_|u?q~@M^}

>  <Molecule Name>
BTM02408

>  <Molecule Name 2>
BTM02408

>  <InChI>
InChI=1S/C14H18O8/c1-20-8-5-3-2-4-7(8)6-21-14-11(17)9(15)10(16)12(22-14)13(18)19/h2-5,9-12,14-17H,6H2,1H3,(H,18,19)

>  <InChiKey>
YNENVOSOJPMGQO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC=C1)COC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O8

>  <Major_Isotope_Mass>
314.100168

>  <ALogP>
-0.3082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02408

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYLYBQSHRJMURN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC=C1)CO)C

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
WYLYBQSHRJMURN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 O -1.299 1.5 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\J`HSBd@cIICeEDemkUAA@@@ !BraA@J]_|_c}~@M_|_`CW_Xc|u?sW?Gx@uwt

>  <Molecule Name>
BTM02409

>  <Molecule Name 2>
BTM02409

>  <InChI>
InChI=1S/C8H10O5S/c1-12-8-5-3-2-4-7(8)6-13-14(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

>  <InChiKey>
VSDBKRMFMKBKOO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC=C1)COS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O5S

>  <Major_Isotope_Mass>
218.024894

>  <ALogP>
1.2877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02409

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WYLYBQSHRJMURN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC=C1)CO)C

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
WYLYBQSHRJMURN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7372 3.0877 0.0 0
M  V30 5 C 6.1191 3.0877 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6882 2.7787 0.0 0
M  V30 8 C 7.4282 4.0388 0.0 0
M  V30 9 C 6.4282 4.0388 0.0 0
M  V30 10 C 5.4908 4.1937 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.5704 4.9781 0.0 0
M  V30 14 C 8.2622 4.5904 0.0 0
M  V30 15 C 6.2093 5.1907 0.0 0
M  V30 16 C 5.4003 4.6029 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 9
M  V30 32 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`\NH@EDmfHliekg`@cIEDhhihieGMdeEKNAICJjZjjifjfij@@@ !BRCu~~Gz{MOHK|e\}MKWYnsRu_o`KmSSr_kmk_v~zB?I~nporB{U~~@nuB?HK|g{x_o`KmSSrB?HKmW{x

>  <Molecule Name>
BTM02410

>  <Molecule Name 2>
BTM02410

>  <InChI>
InChI=1S/C20H31N3O7S/c1-19(2)10-6-7-20(19,3)16(27)15(10)31-9-12(17(28)22-8-14(25)26)23-13(24)5-4-11(21)18(29)30/h10-12,15H,4-9,21H2,1-3H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
XVELXHRBHPDIPV-UHFFFAOYSA-N

>  <SMILES>
CC1(C2(C(C(C1CC2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N3O7S

>  <Major_Isotope_Mass>
457.188271

>  <ALogP>
-1.8887

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02410

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NJQADTYRAYFBJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C2(C(C(C1CC2)Br)=O)C)C

>  <Precursor_InChI>
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3

>  <Precursor_InChIKey>
NJQADTYRAYFBJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
230.0306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgpJ@ANfkU`}Glx@cIEDihieLieeeEKJjjfffjijX@@ !BupJH@m]}_`BH_]\B_c~H@gx?_`CW_Xa}uwvH_]\B_c~H@gx?uwvH_Xa}b@JH?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM02411

>  <Molecule Name 2>
BTM02411

>  <InChI>
InChI=1S/C17H29N3O8S/c1-4-28-17(27)9(2)10(3)29-8-12(15(24)19-7-14(22)23)20-13(21)6-5-11(18)16(25)26/h9-12H,4-8,18H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
OOVHWXDVGOQRBE-UHFFFAOYSA-N

>  <SMILES>
CC(C(C(OCC)=O)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H29N3O8S

>  <Major_Isotope_Mass>
435.167536

>  <ALogP>
-2.1088

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02411

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OAPHLAAOJMTMLY-GQCTYLIASA-N

>  <Precursor_SMILE>
C/C=C(/C(OCC)=O)\C

>  <Precursor_InChI>
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+

>  <Precursor_InChIKey>
OAPHLAAOJMTMLY-GQCTYLIASA-N

>  <Precursor_Major_Isotope_Mass>
128.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkIMrsZ~jbTuUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwp

>  <Molecule Name>
BTM02412

>  <Molecule Name 2>
BTM02412

>  <InChI>
InChI=1S/C13H24O7/c1-2-3-4-5-6-7-19-13-10(16)8(14)9(15)11(20-13)12(17)18/h8-11,13-16H,2-7H2,1H3,(H,17,18)

>  <InChiKey>
WFIWOXXODSQRQM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-3.4821

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02412

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCO

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

>  <Precursor_InChIKey>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPyIIKUUT@@ !BaK_[ms}l@Fp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM02413

>  <Molecule Name 2>
BTM02413

>  <InChI>
InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)

>  <InChiKey>
MIHVYISIUZTFER-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O4S

>  <Major_Isotope_Mass>
196.07693

>  <ALogP>
-1.8862

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02413

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCO

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

>  <Precursor_InChIKey>
BBMCTIGTTCKYKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkNrJZIQSIZFIBTuUUUMUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwq~Os\}Mst

>  <Molecule Name>
BTM02414

>  <Molecule Name 2>
BTM02414

>  <InChI>
InChI=1S/C12H20O8/c1-3-5(4-2)11(18)20-12-8(15)6(13)7(14)9(19-12)10(16)17/h5-9,12-15H,3-4H2,1-2H3,(H,16,17)

>  <InChiKey>
DSDKCHXYBGANNO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O8

>  <Major_Isotope_Mass>
292.115818

>  <ALogP>
-2.6601

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02414

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(CC)CC

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvL@DA]RYYUfjjf@@ !B_`CW@h`BuwvH_Wx@upJH@hc|_`CW_P

>  <Molecule Name>
BTM02415

>  <Molecule Name 2>
BTM02415

>  <InChI>
InChI=1S/C8H15NO3/c1-3-6(4-2)8(12)9-5-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)

>  <InChiKey>
WYBPOIJTBSCBSH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(CC)CC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H15NO3

>  <Major_Isotope_Mass>
173.105193

>  <ALogP>
-1.6945

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02415

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(CC)CC

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
OXQGTIUCKGYOAA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkYEMDhidmhhdQJrUjjjjjjZ`@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}_hAH@gy_R@I~`D`B

>  <Molecule Name>
BTM02416

>  <Molecule Name 2>
BTM02416

>  <InChI>
InChI=1S/C15H24O7/c1-7-3-4-9(8(2)5-7)6-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h5,8-13,15-18H,3-4,6H2,1-2H3,(H,19,20)

>  <InChiKey>
LXJJMEQCPWQVCL-UHFFFAOYSA-N

>  <SMILES>
CC1C=C(C)CCC1COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O7

>  <Major_Isotope_Mass>
316.152203

>  <ALogP>
-1.0339

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02416

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGRCZWYTJSFHET-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1C=C(C)CCC1CO

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-3-4-9(6-10)8(2)5-7/h5,8-10H,3-4,6H2,1-2H3

>  <Precursor_InChIKey>
XGRCZWYTJSFHET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyQQHzZuUUM@@ !B|wbt^M^}bKwW@m^}u?q~O}]}_`CW_Wx?u{t

>  <Molecule Name>
BTM02417

>  <Molecule Name 2>
BTM02417

>  <InChI>
InChI=1S/C9H16O4S/c1-7-3-4-9(8(2)5-7)6-13-14(10,11)12/h5,8-9H,3-4,6H2,1-2H3,(H,10,11,12)

>  <InChiKey>
IWNWHAYMBMJBQY-UHFFFAOYSA-N

>  <SMILES>
CC1C=C(C)CCC1COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O4S

>  <Major_Isotope_Mass>
220.07693

>  <ALogP>
0.562

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02417

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGRCZWYTJSFHET-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1C=C(C)CCC1CO

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-3-4-9(6-10)8(2)5-7/h5,8-10H,3-4,6H2,1-2H3

>  <Precursor_InChIKey>
XGRCZWYTJSFHET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 2.598 -1.9999 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkIMrsZ~slheMUUUUUMU@@@ !BBKtH_Gx?M{vHO_y?BOr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_Gx?MstwOP

>  <Molecule Name>
BTM02418

>  <Molecule Name 2>
BTM02418

>  <InChI>
InChI=1S/C17H30O7/c1-4-11(5-2)7-6-10(3)8-9-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h7,10,12-15,17-20H,4-6,8-9H2,1-3H3,(H,21,22)

>  <InChiKey>
DTSMQUONSNUFCX-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC=C(CC)CC)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O7

>  <Major_Isotope_Mass>
346.199153

>  <ALogP>
-1.2996

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02418

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSFCJNDQFKISFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC=C(CC)CC)C)O

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-4-11(5-2)7-6-10(3)8-9-12/h7,10,12H,4-6,8-9H2,1-3H3

>  <Precursor_InChIKey>
XSFCJNDQFKISFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=1
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddarTVTRVjjfjap`@ !BmGos^x`BupJH_X`BbGvH@gx?bGvH@hb}_`BH@h`B

>  <Molecule Name>
BTM02419

>  <Molecule Name 2>
BTM02419

>  <InChI>
InChI=1S/C11H22O4S/c1-4-11(5-2)7-6-10(3)8-9-15-16(12,13)14/h7,10H,4-6,8-9H2,1-3H3,(H,12,13,14)

>  <InChiKey>
CYQXSBZSQBZPMO-UHFFFAOYSA-N

>  <SMILES>
C(CC(CC=C(CC)CC)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22O4S

>  <Major_Isotope_Mass>
250.12388

>  <ALogP>
0.2963

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02419

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSFCJNDQFKISFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CC=C(CC)CC)C)O

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-4-11(5-2)7-6-10(3)8-9-12/h7,10,12H,4-6,8-9H2,1-3H3

>  <Precursor_InChIKey>
XSFCJNDQFKISFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.9282 -1.4999 0.0 0
M  V30 17 O 6.0621 0.9999 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 1.732 -1.5 0.0 0
M  V30 24 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAH@@HIrVkAcdTtRbfRttJRRDijjjjijfhDBh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@_c?W_C\}uwpwO]]|_`CW_@

>  <Molecule Name>
BTM02420

>  <Molecule Name 2>
BTM02420

>  <InChI>
InChI=1S/C15H24O9/c1-3-4-5-6-7-22-14(21)8(2)23-15-11(18)9(16)10(17)12(24-15)13(19)20/h4-5,8-12,15-18H,3,6-7H2,1-2H3,(H,19,20)/b5-4-

>  <InChiKey>
HUHRFENVQFYOBM-PLNGDYQASA-N

>  <SMILES>
C(=O)(OCC/C=C\CC)C(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O9

>  <Major_Isotope_Mass>
348.142032

>  <ALogP>
-2.3472

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02420

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNLLMULULOBXBY-PLNGDYQASA-N

>  <Precursor_SMILE>
C(=O)(OCC/C=C\CC)C(C)O

>  <Precursor_InChI>
InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-

>  <Precursor_InChIKey>
NNLLMULULOBXBY-PLNGDYQASA-N

>  <Precursor_Major_Isotope_Mass>
172.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0 CFG=2
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 O 6.0621 0.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@r@HHpPT`AFRRGQPiIIZjZijEJHFP !B|wbt^Ha}uwvH@ha}_`A~Oxc|bGvH@ha}b@I~@H`B

>  <Molecule Name>
BTM02421

>  <Molecule Name 2>
BTM02421

>  <InChI>
InChI=1S/C9H16O6S/c1-3-4-5-6-7-14-9(10)8(2)15-16(11,12)13/h4-5,8H,3,6-7H2,1-2H3,(H,11,12,13)/b5-4-

>  <InChiKey>
ZVAUQUJLLAIDFS-PLNGDYQASA-N

>  <SMILES>
C(=O)(OCC/C=C\CC)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O6S

>  <Major_Isotope_Mass>
252.066759

>  <ALogP>
-0.7513

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02421

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNLLMULULOBXBY-PLNGDYQASA-N

>  <Precursor_SMILE>
C(=O)(OCC/C=C\CC)C(C)O

>  <Precursor_InChI>
InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-

>  <Precursor_InChIKey>
NNLLMULULOBXBY-PLNGDYQASA-N

>  <Precursor_Major_Isotope_Mass>
172.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 1.732 1.4999 0.0 0
M  V30 22 C 0.0 1.4999 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 C 0.0 2.5 0.0 0
M  V30 25 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkIMrsZOMjIWQmUUUUUP@P@@ !B_`CW@h`BbKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_Wx?b@JH_X`B_c~H_Wx@b@JH@gx@

>  <Molecule Name>
BTM02422

>  <Molecule Name 2>
BTM02422

>  <InChI>
InChI=1S/C18H26O7/c1-10(8-11(2)12-6-4-3-5-7-12)9-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h3-7,10-11,13-16,18-21H,8-9H2,1-2H3,(H,22,23)

>  <InChiKey>
YZSZQRGUPGGIBE-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)C(CC(COC2OC(C(O)=O)C(C(C2O)O)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
-0.09

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02422

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXGYZCMGVZKIPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)C(CC(CO)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3

>  <Precursor_InChIKey>
SXGYZCMGVZKIPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 C 0.0 1.4999 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 0.0 2.5 0.0 0
M  V30 17 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@R@HHpP@QddarbtTrW`kUUT@@@@ !BXITiOw}~_OB}mw}~o[^}|G}~o[^}|G}~oK^}m{vwoK\

>  <Molecule Name>
BTM02423

>  <Molecule Name 2>
BTM02423

>  <InChI>
InChI=1S/C12H18O4S/c1-10(9-16-17(13,14)15)8-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,13,14,15)

>  <InChiKey>
JEDQRODCQDRKBG-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)C(CC(COS(O)(=O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O4S

>  <Major_Isotope_Mass>
258.09258

>  <ALogP>
1.5059

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02423

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXGYZCMGVZKIPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)C(CC(CO)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-10(9-13)8-11(2)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3

>  <Precursor_InChIKey>
SXGYZCMGVZKIPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~jjbTuUUUSUUPHN` !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02424

>  <Molecule Name 2>
BTM02424

>  <InChI>
InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-9,11-14,16-19H,2-7,10H2,1H3,(H,20,21)/b9-8+

>  <InChiKey>
FEYFGCFMDMJGMQ-CMDGGOBGSA-N

>  <SMILES>
CCCCCCC/C=C/COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-2.7587

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02424

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QOPYYRPCXHTOQZ-CMDGGOBGSA-N

>  <Precursor_SMILE>
CCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+

>  <Precursor_InChIKey>
QOPYYRPCXHTOQZ-CMDGGOBGSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyIIIIZijj`ah !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM02425

>  <Molecule Name 2>
BTM02425

>  <InChI>
InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h8-9H,2-7,10H2,1H3,(H,11,12,13)/b9-8+

>  <InChiKey>
YSCLLUBKXRVORX-CMDGGOBGSA-N

>  <SMILES>
CCCCCCC/C=C/COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
-1.1628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02425

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QOPYYRPCXHTOQZ-CMDGGOBGSA-N

>  <Precursor_SMILE>
CCCCCCC/C=C/CO

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+

>  <Precursor_InChIKey>
QOPYYRPCXHTOQZ-CMDGGOBGSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkArJZIQSIZZIHiBTdkUUUTDDSPBEX !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|usu~@E_|usuW?@

>  <Molecule Name>
BTM02426

>  <Molecule Name 2>
BTM02426

>  <InChI>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+

>  <InChiKey>
HBQGHTRBYUFZLV-ONEGZZNKSA-N

>  <SMILES>
C1(=CC(=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)/C=C/C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O8

>  <Major_Isotope_Mass>
340.115818

>  <ALogP>
0.4955

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02426

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJIOGJUNALELMI-ONEGZZNKSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1O)/C=C/C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

>  <Precursor_InChIKey>
BJIOGJUNALELMI-ONEGZZNKSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChhdbdhruAADpBEh !BOrfUXGy?|GrwoWy?m{spo[^}m{wp_K^|m{vw_K^}

>  <Molecule Name>
BTM02427

>  <Molecule Name 2>
BTM02427

>  <InChI>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+

>  <InChiKey>
HRHBRUPGUDLQIF-ONEGZZNKSA-N

>  <SMILES>
C1(=CC(=CC=C1OS(O)(=O)=O)/C=C/C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O5S

>  <Major_Isotope_Mass>
244.040544

>  <ALogP>
1.9049

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02427

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJIOGJUNALELMI-ONEGZZNKSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1O)/C=C/C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

>  <Precursor_InChIKey>
BJIOGJUNALELMI-ONEGZZNKSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0621 4.0 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 C 7.7942 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 6.9282 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 C 6.9282 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 5.1961 4.5 0.0 0
M  V30 23 C 6.0621 6.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 5.1961 5.5 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\NH@IOKfGDmco`P@cIEDheLdhdidleeMKFijjjjijZjjZf`@@ !B_]\@_`KWOw{|b@A~o]^}b@A~oX`?_c}~?H`?_orHo]^}u{vH@Gz}bC}~@m_|bOrHoX`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM02428

>  <Molecule Name 2>
BTM02428

>  <InChI>
InChI=1S/C22H39N3O7S/c23-15(22(31)32)11-12-19(27)25-16(21(30)24-13-20(28)29)14-33-18-10-8-6-4-2-1-3-5-7-9-17(18)26/h15-18,26H,1-14,23H2,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
XWAQEHUBUUGHTL-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCCCCCCCC1SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H39N3O7S

>  <Major_Isotope_Mass>
489.250872

>  <ALogP>
-6.1072

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02428

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLJLXEKIAALSJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CCCCCCCCCCC1O2

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h11-12H,1-10H2

>  <Precursor_InChIKey>
VLJLXEKIAALSJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ~jISUUUUMTBCh !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}

>  <Molecule Name>
BTM02429

>  <Molecule Name 2>
BTM02429

>  <InChI>
InChI=1S/C12H20O7/c1-2-3-4-5-6-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h4-5,7-10,12-15H,2-3,6H2,1H3,(H,16,17)/b5-4+

>  <InChiKey>
AGTIMTQOXQIIBR-SNAWJCMRSA-N

>  <SMILES>
C(/C=C/CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-1.6067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02429

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <Precursor_SMILE>
C(/C=C/CCC)O

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

>  <Precursor_InChIKey>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyIIZijBF` !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM02430

>  <Molecule Name 2>
BTM02430

>  <InChI>
InChI=1S/C6H12O4S/c1-2-3-4-5-6-10-11(7,8)9/h4-5H,2-3,6H2,1H3,(H,7,8,9)/b5-4+

>  <InChiKey>
ROKASMFMGHBNRP-SNAWJCMRSA-N

>  <SMILES>
C(/C=C/CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O4S

>  <Major_Isotope_Mass>
180.04563

>  <ALogP>
-0.0108

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02430

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <Precursor_SMILE>
C(/C=C/CCC)O

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

>  <Precursor_InChIKey>
ZCHHRLHTBGRGOT-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkNrJZIQSIZEQYJBTuUUUMUST@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy_rKuH@lb}R@I~Wp

>  <Molecule Name>
BTM02431

>  <Molecule Name 2>
BTM02431

>  <InChI>
InChI=1S/C16H26O8/c1-8(2)5-4-6-9(3)7-10(17)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5,9,11-14,16,18-20H,4,6-7H2,1-3H3,(H,21,22)

>  <InChiKey>
MMXZCKCTACJIFJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC(CCC=C(C)C)C)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O8

>  <Major_Isotope_Mass>
346.162768

>  <ALogP>
0.1936

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02431

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJWSUKYXUMVMGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

>  <Precursor_InChIKey>
GJWSUKYXUMVMGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 8.6602 -1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 N 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0 CFG=2
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 9 8
M  V30 9 1 9 10
M  V30 10 1 9 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~a`@B@PqIm[YufjZjfhBh@@ !B_g~w__A}|Gsp_Wy?|Gsp?_A|_g?p?_A||Owp_Gy?

>  <Molecule Name>
BTM02432

>  <Molecule Name 2>
BTM02432

>  <InChI>
InChI=1S/C12H21NO3/c1-9(2)5-4-6-10(3)7-11(14)13-8-12(15)16/h5,10H,4,6-8H2,1-3H3,(H,13,14)(H,15,16)

>  <InChiKey>
CNSJWGFEXYVLRT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC(CCC=C(C)C)C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO3

>  <Major_Isotope_Mass>
227.152144

>  <ALogP>
1.1592

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02432

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJWSUKYXUMVMGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

>  <Precursor_InChIKey>
GJWSUKYXUMVMGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 9 11
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZJrIR\mUUUUUMT@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?Gx@u{wW?M_|u{u~@M^}

>  <Molecule Name>
BTM02433

>  <Molecule Name 2>
BTM02433

>  <InChI>
InChI=1S/C15H24O7/c1-7-3-8(2)5-9(4-7)6-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3,7,9-13,15-18H,4-6H2,1-2H3,(H,19,20)

>  <InChiKey>
XJVOERULGIIWJX-UHFFFAOYSA-N

>  <SMILES>
CC1CC(COC2OC(C(O)=O)C(C(C2O)O)O)CC(C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O7

>  <Major_Isotope_Mass>
316.152203

>  <ALogP>
-0.9683

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02433

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDQPHZCCNYHEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(CO)CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3

>  <Precursor_InChIKey>
GSDQPHZCCNYHEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 14 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyQIQKjuUTu@@ !BmGos^xc|upJHoXc|bKu~@H`Bb@I~@Ha}_`@

>  <Molecule Name>
BTM02434

>  <Molecule Name 2>
BTM02434

>  <InChI>
InChI=1S/C9H16O4S/c1-7-3-8(2)5-9(4-7)6-13-14(10,11)12/h3,7,9H,4-6H2,1-2H3,(H,10,11,12)

>  <InChiKey>
YRMNIIMJLMZHIR-UHFFFAOYSA-N

>  <SMILES>
CC1CC(COS(O)(=O)=O)CC(C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O4S

>  <Major_Isotope_Mass>
220.07693

>  <ALogP>
0.6276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02434

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDQPHZCCNYHEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(CO)CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9-10H,4-6H2,1-2H3

>  <Precursor_InChIKey>
GSDQPHZCCNYHEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0098 2.0013 0.0 0
M  V30 8 C 5.9576 3.9945 0.0 0
M  V30 9 C 5.1486 2.5932 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 5.1291 5.0956 0.0 0
M  V30 13 C 4.9795 4.2024 0.0 0
M  V30 14 C 4.4795 3.3364 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 4.2155 4.6889 0.0 0
M  V30 19 C 5.2336 6.0901 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 3.4065 5.2766 0.0 0
M  V30 24 C 4.4246 6.6779 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 3.5111 6.2712 0.0 0
M  V30 28 C 4.5291 7.6724 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 13 14
M  V30 36 1 14 18
M  V30 37 2 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZ\NH@I@ofOLkghTP@cIEDiMMDeECLeddeCKCKKHnejjjjjZfjjijZd@@ !BmGa_Ed@ieQCs^yTobGu~@E|Vrb}H@jT@b@Ks^t@i|wm~@Ha}rb}_Elhob@JH@oM{|wnH_Xa}WqY_ElhoeQCs^|hoWqX

>  <Molecule Name>
BTM02435

>  <Molecule Name 2>
BTM02435

>  <InChI>
InChI=1S/C24H37N3O7S/c1-12-3-4-15-14-8-17(16(15)7-12)24(34,9-14)13(2)35-11-19(22(31)26-10-21(29)30)27-20(28)6-5-18(25)23(32)33/h3,13-19,34H,4-11,25H2,1-2H3,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
KFNVVBXHISTBLF-UHFFFAOYSA-N

>  <SMILES>
C12C3CC(C1CC=C(C2)C)CC3(O)C(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O7S

>  <Major_Isotope_Mass>
511.235222

>  <ALogP>
-3.2122

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02435

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKPRTBDRPNWOGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C3CC(C1CC=C(C2)C)CC34OC4C

>  <Precursor_InChI>
InChI=1S/C14H20O/c1-8-3-4-11-10-6-13(12(11)5-8)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3

>  <Precursor_InChIKey>
VKPRTBDRPNWOGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.1191 3.0877 0.0 0
M  V30 5 C 7.8192 2.046 0.0 0
M  V30 6 C 7.7372 3.0877 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.5798 4.3558 0.0 0
M  V30 9 C 6.4282 4.0388 0.0 0
M  V30 10 O 8.6578 2.5906 0.0 0
M  V30 11 C 7.8715 1.0473 0.0 0
M  V30 12 C 7.4282 4.0388 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.3888 4.9436 0.0 0
M  V30 16 C 4.6662 4.7625 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 6.2843 5.9381 0.0 0
M  V30 21 C 4.5617 5.7571 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 5.3707 6.3449 0.0 0
M  V30 26 C 3.6482 6.1638 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 9 12
M  V30 36 1 12 15
M  V30 37 2 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZ\NH@CDoiHjkghTP@cIEHeEDhhuDeLedUEKAMMGBajjjjjijZjijZd@@ !BPBgs^xa}eR}~@E|VROre@KQ{WrfH@oM{eQA~@Ha}WqZt^E|Vb@JH@iTP|wnUDHb}bGu_Ee|V|wos^yTPrb}_EiTP|wl

>  <Molecule Name>
BTM02436

>  <Molecule Name 2>
BTM02436

>  <InChI>
InChI=1S/C24H37N3O7S/c1-12-3-4-15-14-8-17(16(15)7-12)24(9-14,13(2)28)35-11-19(22(32)26-10-21(30)31)27-20(29)6-5-18(25)23(33)34/h3,13-19,28H,4-11,25H2,1-2H3,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
AXOHOFMVMTUNIZ-UHFFFAOYSA-N

>  <SMILES>
C12C3CC(C1CC=C(C2)C)CC3(C(O)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O7S

>  <Major_Isotope_Mass>
511.235222

>  <ALogP>
-3.2122

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02436

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKPRTBDRPNWOGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C3CC(C1CC=C(C2)C)CC34OC4C

>  <Precursor_InChI>
InChI=1S/C14H20O/c1-8-3-4-11-10-6-13(12(11)5-8)14(7-10)9(2)15-14/h3,9-13H,4-7H2,1-2H3

>  <Precursor_InChIKey>
VKPRTBDRPNWOGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 22 C -6.5621 -0.866 0.0 0
M  V30 23 C -6.9282 0.5 0.0 0
M  V30 24 C -5.5621 0.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkER[efu{VvaJbejjjj@Bjh@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@g{_rKwHoW{_R@KHo\b}l?at~@

>  <Molecule Name>
BTM02437

>  <Molecule Name 2>
BTM02437

>  <InChI>
InChI=1S/C16H22O8/c1-16(2,3)8-6-7(4-5-9(8)17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h4-6,10-13,15,17-20H,1-3H3,(H,21,22)

>  <InChiKey>
FVPCLKWJPROMNN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(=C1)C(C)(C)C)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O8

>  <Major_Isotope_Mass>
342.131468

>  <ALogP>
1.0208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02437

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(=C1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

>  <Precursor_InChIKey>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.3301 1.0 0.0 0
M  V30 22 C -4.3301 2.0 0.0 0
M  V30 23 C -3.3301 1.0 0.0 0
M  V30 24 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVk]R[efu{eZqJSejjjj@`jh@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|usu~`DBVJb}W?@

>  <Molecule Name>
BTM02438

>  <Molecule Name 2>
BTM02438

>  <InChI>
InChI=1S/C16H22O8/c1-16(2,3)8-6-7(17)4-5-9(8)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h4-6,10-13,15,17-20H,1-3H3,(H,21,22)

>  <InChiKey>
PUPRJGALGZFFHB-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=C(C(=C1)C(C)(C)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O8

>  <Major_Isotope_Mass>
342.131468

>  <ALogP>
1.0208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02438

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(=C1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

>  <Precursor_InChIKey>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -6.7499 0.0 0
M  V30 2 C 15.5884 -5.25 0.0 0
M  V30 3 O 16.8874 -4.4999 0.0 0
M  V30 4 C 14.2894 -4.5 0.0 0
M  V30 5 O 14.2894 -3.0 0.0 0
M  V30 6 C 12.9903 -5.2499 0.0 0
M  V30 7 C 12.9903 -2.25 0.0 0
M  V30 8 O 12.9903 -6.75 0.0 0
M  V30 9 C 11.6913 -4.4999 0.0 0
M  V30 10 C 11.6913 -3.0 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 O 10.3923 -5.2499 0.0 0
M  V30 13 O 10.3923 -2.2499 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 O 11.6913 1.4999 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 O 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 1.5 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 6.4951 1.5 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 1.299 1.5 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAH@@HIsQoAcdTtRbfRabfJTVR`iMUUUTsTuSTBAX !Bu{wW@gx?bGwWoWx?upI~O}^}bKwWoWx?b@I~Owx@bKvHo]^}b@JHoX`BbKu~@H`BbKvH@hb}_`@

>  <Molecule Name>
BTM02439

>  <Molecule Name 2>
BTM02439

>  <InChI>
InChI=1S/C20H30O9/c1-10(2)6-5-7-11(3)8-9-28-20(27)13(12(4)21)17-15(23)14(22)16(24)18(29-17)19(25)26/h6,8,13-18,22-24H,5,7,9H2,1-4H3,(H,25,26)/b11-8+

>  <InChiKey>
SOJYQTOKWQOFKD-DHZHZOJOSA-N

>  <SMILES>
C(C(C(C)=O)C1OC(C(O)C(O)C1O)C(O)=O)(=O)OC/C=C(/CCC=C(C)C)\C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O9

>  <Major_Isotope_Mass>
414.188983

>  <ALogP>
0.1768

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02439

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYILZWKGLGVPOC-XYOKQWHBSA-N

>  <Precursor_SMILE>
C(CC(C)=O)(=O)OC/C=C(/CCC=C(C)C)\C

>  <Precursor_InChI>
InChI=1S/C14H22O3/c1-11(2)6-5-7-12(3)8-9-17-14(16)10-13(4)15/h6,8H,5,7,9-10H2,1-4H3/b12-8+

>  <Precursor_InChIKey>
RYILZWKGLGVPOC-XYOKQWHBSA-N

>  <Precursor_Major_Isotope_Mass>
238.1568

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 0.75 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -6.4951 0.0 0.0 0
M  V30 18 O -6.4951 1.5 0.0 0
M  V30 19 C -3.8971 1.5 0.0 0
M  V30 20 C -6.4951 -2.9999 0.0 0
M  V30 21 C -7.7942 -0.7499 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkQrJZIQSIZSQHbTVkUUUUTuU@@@ !B?c?WoXa}bOs~wpa}MsvH_Xc|?m?~Owx@RGu@jU|iRaCJK{Qx\{asnDhP

>  <Molecule Name>
BTM02440

>  <Molecule Name 2>
BTM02440

>  <InChI>
InChI=1S/C14H22O8/c1-7(15)14(5-3-2-4-6-14)22-13-10(18)8(16)9(17)11(21-13)12(19)20/h8-11,13,16-18H,2-6H2,1H3,(H,19,20)

>  <InChiKey>
HXZTXPLADDTMDN-UHFFFAOYSA-N

>  <SMILES>
O=C(C1(OC2OC(C(O)=O)C(C(C2O)O)O)CCCCC1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O8

>  <Major_Isotope_Mass>
318.131468

>  <ALogP>
-2.9966

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02440

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKAKPUWJSRMKFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1(O)CCCCC1)C

>  <Precursor_InChI>
InChI=1S/C8H14O2/c1-7(9)8(10)5-3-2-4-6-8/h10H,2-6H2,1H3

>  <Precursor_InChIKey>
JKAKPUWJSRMKFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 4.3301 2.9999 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 4.3301 3.9999 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 9 11
M  V30 29 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAp@@HIrVkIMrsZ}\znlIU^mUUUUUURuT@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOqUKxa}WqY_R_Q[_c~eKzTobGwtVwx?UR~H_]^}

>  <Molecule Name>
BTM02441

>  <Molecule Name 2>
BTM02441

>  <InChI>
InChI=1S/C21H34O7/c1-12(2)6-5-11-21(4,14-9-7-13(3)8-10-14)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h6-7,14-18,20,22-24H,5,8-11H2,1-4H3,(H,25,26)

>  <InChiKey>
ORSSTSOWWZSKFC-UHFFFAOYSA-N

>  <SMILES>
C1(C(CCC=C(C)C)(C)OC2OC(C(O)=O)C(C(C2O)O)O)CCC(C)=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
1.1055

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02441

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42094

>  <Precursor_SMILE>
C1(C(CCC=C(C)C)(C)O)CCC(C)=CC1

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3

>  <Precursor_InChIKey>
RGZSQWQPBWRIAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.3301 1.0 0.0 0
M  V30 22 C -4.3301 2.0 0.0 0
M  V30 23 C -3.3301 1.0 0.0 0
M  V30 24 O -6.0621 -1.9999 0.0 0
M  V30 25 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@H@@HIrVk]rJZIQSIZZIJSTRdyZjjj`HJj`@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|usu~`DBVJb}W?M\}

>  <Molecule Name>
BTM02442

>  <Molecule Name 2>
BTM02442

>  <InChI>
InChI=1S/C17H24O8/c1-17(2,3)9-7-8(23-4)5-6-10(9)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h5-7,11-14,16,18-20H,1-4H3,(H,21,22)

>  <InChiKey>
IOOLYFLBZFWTHU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1C(C)(C)C)OC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O8

>  <Major_Isotope_Mass>
356.147118

>  <ALogP>
1.2718

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02442

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1C(C)(C)C)OC

>  <Precursor_InChI>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <Precursor_InChIKey>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -1.866 1.0 0.0 0
M  V30 14 C -0.866 2.0 0.0 0
M  V30 15 C 0.1339 0.9999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAR@HHpSp@cIIChhdiMUZVhBBj`@@ !BeR}_Egx@bKwW@gx@uwwW?Hc|u?sW_Wx@PA[JK}\Bu{t

>  <Molecule Name>
BTM02443

>  <Molecule Name 2>
BTM02443

>  <InChI>
InChI=1S/C11H16O5S/c1-11(2,3)9-7-8(15-4)5-6-10(9)16-17(12,13)14/h5-7H,1-4H3,(H,12,13,14)

>  <InChiKey>
JNWHOOFOWOVWAW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1C(C)(C)C)OC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O5S

>  <Major_Isotope_Mass>
260.071845

>  <ALogP>
2.6812

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02443

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1C(C)(C)C)OC

>  <Precursor_InChI>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <Precursor_InChIKey>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ~rnIVRmUUUU@AP@@ !BBKtH_Gx?M{vHO_y?BOr~os\}bCtHO]]|_c|wO]]|yst~@C\bMrH~@M]|

>  <Molecule Name>
BTM02444

>  <Molecule Name 2>
BTM02444

>  <InChI>
InChI=1S/C15H20O7/c1-8-2-4-9(5-3-8)6-7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-5,10-13,15-18H,6-7H2,1H3,(H,19,20)

>  <InChiKey>
ZNRRMVPVMUKOOF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)CCOC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
0.3226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02444

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DAVFJRVIVZOKKS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)CCO)C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

>  <Precursor_InChIKey>
DAVFJRVIVZOKKS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyJIKZZuT@D@@ !Bs?Hfp@NW@DD?W`NWOuy}YqupW?y_?aupOux

>  <Molecule Name>
BTM02445

>  <Molecule Name 2>
BTM02445

>  <InChI>
InChI=1S/C9H12O4S/c1-8-2-4-9(5-3-8)6-7-13-14(10,11)12/h2-5H,6-7H2,1H3,(H,10,11,12)

>  <InChiKey>
LTTYJERSNOPNDM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)CCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
1.9185

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02445

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DAVFJRVIVZOKKS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)CCO)C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3

>  <Precursor_InChIKey>
DAVFJRVIVZOKKS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.1243 -1.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 12.9903 -2.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 C 13.8564 -1.5 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AH@NKCiECOIego`@cIEDmEDieLiddeEhyumUUSSSUUTuSP@@ !Bu?rH@m^}_`BH_]_|b@I~Owx@u{vH_]^}bGwW?Gx?b@I~O}^}_`BH_Xa}upKW?Hc|b@I~Owx@_`BH_Wx?b@H

>  <Molecule Name>
BTM02446

>  <Molecule Name 2>
BTM02446

>  <InChI>
InChI=1S/C20H33N3O8S/c1-12(9-18(27)31-13-5-3-2-4-6-13)32-11-15(19(28)22-10-17(25)26)23-16(24)8-7-14(21)20(29)30/h12-15H,2-11,21H2,1H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
IXFHQBLRBHPLFE-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OC1CCCCC1)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33N3O8S

>  <Major_Isotope_Mass>
475.198836

>  <ALogP>
-4.2119

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02446

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUMGBVSYIVKLDH-QHHAFSJGSA-N

>  <Precursor_SMILE>
C(/C=C/C)(OC1CCCCC1)=O

>  <Precursor_InChI>
InChI=1S/C10H16O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+

>  <Precursor_InChIKey>
ZUMGBVSYIVKLDH-QHHAFSJGSA-N

>  <Precursor_Major_Isotope_Mass>
168.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9191 2.4711 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.8444 3.4964 0.0 0
M  V30 5 C 8.1854 1.9714 0.0 0
M  V30 6 C 6.0063 2.1124 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 6.657 4.4787 0.0 0
M  V30 9 C 5.8709 3.7248 0.0 0
M  V30 10 C 7.6779 4.0915 0.0 0
M  V30 11 C 7.9979 2.9537 0.0 0
M  V30 12 C 9.1775 1.8461 0.0 0
M  V30 13 C 7.9265 1.0055 0.0 0
M  V30 14 C 5.3529 2.8694 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 5.4833 4.6466 0.0 0
M  V30 18 C 8.8742 3.4355 0.0 0
M  V30 19 C 7.4643 3.6697 0.0 0
M  V30 20 C 7.0597 2.9193 0.0 0
M  V30 21 C 9.6032 2.751 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 5 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 1 11 20
M  V30 20 1 12 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 9 14
M  V30 37 1 11 18
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\NH@GN`^Fagod\P@cIEHeHiDidhbiyldhiXIXiEDUUUUUUUTsUSTuP@@ !Bi\u|h_gm~ZK|L^jRfUuJ}_u~?WxCMKjb{gu|hYeBLWwyhi]~E`CCy^jR_^{jdieB_JFYPnjRziI|hWrafTKFW^jRfTI|hP

>  <Molecule Name>
BTM02447

>  <Molecule Name 2>
BTM02447

>  <InChI>
InChI=1S/C25H41N3O7S/c1-14-7-10-25(23(4)9-8-15(22(23,2)3)11-24(14,25)35)36-13-17(20(32)27-12-19(30)31)28-18(29)6-5-16(26)21(33)34/h14-17,35H,5-13,26H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
OOKRPRLSVMBNGJ-UHFFFAOYSA-N

>  <SMILES>
CC1(C)C2CC3(O)C(CCC3C)(C1(C)CC2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.7909

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02447

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITGOXMFOJUVODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)C2CC34OC3(CCC4C)C1(C)CC2

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-5-8-15-13(4)7-6-11(12(13,2)3)9-14(10,15)16-15/h10-11H,5-9H2,1-4H3

>  <Precursor_InChIKey>
ITGOXMFOJUVODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.047 3.5211 0.0 0
M  V30 5 C 7.8417 2.0932 0.0 0
M  V30 6 C 5.998 2.0716 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 7.2201 4.4768 0.0 0
M  V30 9 C 5.8968 4.2493 0.0 0
M  V30 10 C 8.0108 3.7024 0.0 0
M  V30 11 C 8.5108 2.8364 0.0 0
M  V30 12 C 8.0496 1.1151 0.0 0
M  V30 13 C 4.9458 2.9402 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 5.8968 3.2493 0.0 0
M  V30 17 C 4.9458 4.5583 0.0 0
M  V30 18 C 6.3321 5.1496 0.0 0
M  V30 19 C 4.358 3.7493 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 6.8248 3.1072 0.0 0
M  V30 24 C 6.2868 2.4459 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 9 16
M  V30 16 1 9 17
M  V30 17 1 9 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 10 11
M  V30 37 1 13 16
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\NH@KJ`^Bagod\P@cIEHeHheMIThiYjdhiYHhYxDeUUUUUUMSUSTuP@@ !B?OJc^eqj]mMCZgvu{Gi~CLKMCFGMgWxLhwinLtMjRPA\ZeX@_[Wl^Wvu]wsXDFxshwinLwvu_[Vc^jMz[cMaCGvu[cNc^`

>  <Molecule Name>
BTM02448

>  <Molecule Name 2>
BTM02448

>  <InChI>
InChI=1S/C25H41N3O7S/c1-14-7-10-25(35)23(4)9-8-15(22(23,2)3)11-24(14,25)36-13-17(20(32)27-12-19(30)31)28-18(29)6-5-16(26)21(33)34/h14-17,35H,5-13,26H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
GVRKZXFYZSEEEO-UHFFFAOYSA-N

>  <SMILES>
CC1(C)C2CC3(C(O)(CCC3C)C1(C)CC2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.7909

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02448

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITGOXMFOJUVODK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)C2CC34OC3(CCC4C)C1(C)CC2

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-5-8-15-13(4)7-6-11(12(13,2)3)9-14(10,15)16-15/h10-11H,5-9H2,1-4H3

>  <Precursor_InChIKey>
ITGOXMFOJUVODK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -1.598 1.0 0.0 0
M  V30 16 C -2.598 2.0 0.0 0
M  V30 17 C -3.598 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAp@@HIrVkIMrsZ}BTuUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMK`

>  <Molecule Name>
BTM02449

>  <Molecule Name 2>
BTM02449

>  <InChI>
InChI=1S/C10H18O7/c1-10(2,3)17-9-6(13)4(11)5(12)7(16-9)8(14)15/h4-7,9,11-13H,1-3H3,(H,14,15)

>  <InChiKey>
GCXCPPYOGCFUST-UHFFFAOYSA-N

>  <SMILES>
C(C)(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O7

>  <Major_Isotope_Mass>
250.105253

>  <ALogP>
-1.0714

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02449

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(C)(C)O

>  <Precursor_InChI>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

>  <Precursor_InChIKey>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
74.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.6591 0.157 0.0 0
M  V30 16 C -3.485 -1.4997 0.0 0
M  V30 17 C -3.4745 0.4999 0.0 0
M  V30 18 C -5.6327 0.3853 0.0 0
M  V30 19 C -4.5754 -0.8394 0.0 0
M  V30 20 C -4.3612 -1.9815 0.0 0
M  V30 21 C -6.1507 -0.47 0.0 0
M  V30 22 C -5.5074 1.3774 0.0 0
M  V30 23 C -6.4293 0.9899 0.0 0
M  V30 24 C -5.4973 -1.2269 0.0 0
M  V30 25 C -7.0726 -0.8575 0.0 0
M  V30 26 C -6.0153 -2.0823 0.0 0
M  V30 27 C -6.9888 -1.854 0.0 0
M  V30 28 C -5.6277 -3.0042 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 20 24
M  V30 30 1 21 24
M  V30 31 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkYEMDhidmIhmHlTaJstoYkZjjjjjjjjj`@@ !B|PbgjaR\ZNWqbFR\YvhTGNce|XcqBNR\EIrrQ{IXjyqHzYrpRJ[dWASC}T\@rj`EjMj|iMhh

>  <Molecule Name>
BTM02450

>  <Molecule Name 2>
BTM02450

>  <InChI>
InChI=1S/C21H34O7/c1-10-5-6-11-19(2,3)12-9-21(10,11)8-7-20(12,4)28-18-15(24)13(22)14(23)16(27-18)17(25)26/h10-16,18,22-24H,5-9H2,1-4H3,(H,25,26)

>  <InChiKey>
YANGTQUYAQAUDO-UHFFFAOYSA-N

>  <SMILES>
O(C1(C2C(C3C(C2)(C(CC3)C)CC1)(C)C)C)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.2874

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02450

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVURIXNDRWRAFU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1(C2C(C3C(C2)(C(CC3)C)CC1)(C)C)C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3

>  <Precursor_InChIKey>
SVURIXNDRWRAFU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 O 7.7942 -2.25 0.0 0
M  V30 25 C 9.0932 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HIrVkAzdwKMkwJ{heIJuUUUAAEU@@@ !B_`CW@hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?bGwWoX`B_c~H_Wx?

>  <Molecule Name>
BTM02451

>  <Molecule Name 2>
BTM02451

>  <InChI>
InChI=1S/C16H22O9/c1-3-23-10-6-8(7-22-2)4-5-9(10)24-16-13(19)11(17)12(18)14(25-16)15(20)21/h4-6,11-14,16-19H,3,7H2,1-2H3,(H,20,21)

>  <InChiKey>
RKZQOEKBEFGNCT-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)COC)OC2OC(C(O)C(O)C2O)C(O)=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O9

>  <Major_Isotope_Mass>
358.126382

>  <ALogP>
-0.2016

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02451

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNEWGEWRECZWQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)COC)O)OCC

>  <Precursor_InChI>
InChI=1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3

>  <Precursor_InChIKey>
FNEWGEWRECZWQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.5 0.0 0
M  V30 2 O 2.732 2.5 0.0 0
M  V30 3 O 0.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 5.1961 -1.5 0.0 0
M  V30 17 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpPW`AFRRGQQIYYJLmPPQU@@@ !BOrfUXGy?|GrwoWy?m{spo[^}m{wp_K^||Kvwo[]|m{t

>  <Molecule Name>
BTM02452

>  <Molecule Name 2>
BTM02452

>  <InChI>
InChI=1S/C10H14O6S/c1-3-15-10-6-8(7-14-2)4-5-9(10)16-17(11,12)13/h4-6H,3,7H2,1-2H3,(H,11,12,13)

>  <InChiKey>
XVBXBQIYQJIKHB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)COC)OS(O)(=O)=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O6S

>  <Major_Isotope_Mass>
262.051109

>  <ALogP>
1.2078

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02452

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNEWGEWRECZWQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)COC)O)OCC

>  <Precursor_InChI>
InChI=1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3

>  <Precursor_InChIKey>
FNEWGEWRECZWQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 O 5.1961 4.5 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 O 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 O 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 3.4641 -0.4999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 O 2.598 0.0 0.0 0
M  V30 19 C 5.1961 -1.5 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 O 4.3301 -2.0 0.0 0
M  V30 22 O 6.0621 -2.0 0.0 0
M  V30 23 C 1.732 1.5 0.0 0
M  V30 24 C 6.0621 -3.0 0.0 0
M  V30 25 C 6.9282 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAh@@HIrVkAbVjS\lvo\{ObTuUUUTuMU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}B@KW_M]|_`A~@C\}uwsW_C\}

>  <Molecule Name>
BTM02453

>  <Molecule Name 2>
BTM02453

>  <InChI>
InChI=1S/C14H22O11/c1-3-22-7(15)5-6(13(21)23-4-2)24-14-10(18)8(16)9(17)11(25-14)12(19)20/h6,8-11,14,16-18H,3-5H2,1-2H3,(H,19,20)

>  <InChiKey>
GWZZBRTWQCCNCP-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(OCC)=O)OC1OC(C(O)=O)C(C(C1O)O)O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O11

>  <Major_Isotope_Mass>
366.116212

>  <ALogP>
-1.7041

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02453

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKNUORWMCINMRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC(OCC)=O)O)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

>  <Precursor_InChIKey>
VKNUORWMCINMRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.0841

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 2.9641 0.6339 0.0 0
M  V30 3 O 3.9641 2.366 0.0 0
M  V30 4 O 4.3301 0.9999 0.0 0
M  V30 5 O 2.598 2.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 O 5.1961 -1.5 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 O 4.3301 -2.0 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 6.0621 -3.0 0.0 0
M  V30 16 C 2.598 -2.9999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@J@HHpPTcV@DYIH]EEeElmUMSUPiP@ !BPA[JK}]}_`A~Oxa}uwu~Oxc|u?rH_Wx@uwvH?M_|uwt

>  <Molecule Name>
BTM02454

>  <Molecule Name 2>
BTM02454

>  <InChI>
InChI=1S/C8H14O8S/c1-3-14-7(9)5-6(8(10)15-4-2)16-17(11,12)13/h6H,3-5H2,1-2H3,(H,11,12,13)

>  <InChiKey>
YWOVDSYPYAHMTQ-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(OCC)=O)OS(O)(=O)=O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H14O8S

>  <Major_Isotope_Mass>
270.040938

>  <ALogP>
-0.1082

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02454

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKNUORWMCINMRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC(OCC)=O)O)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

>  <Precursor_InChIKey>
VKNUORWMCINMRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.0841

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -1.5 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lAH@AGCeMK@aigo`@cIEDihieLieddhhiyUUTttuUSUS@@@ !BbGwW_X`B_c?W@ha}_`CW_Wx@_c~H@m\Bb@KW@ha}_`CW_Wx@b@KW@m_|bGwW_]]}_`BH@gx?_c?W@gx@uwt

>  <Molecule Name>
BTM02455

>  <Molecule Name 2>
BTM02455

>  <InChI>
InChI=1S/C20H35N3O8S/c1-11(2)7-8-31-20(30)12(3)13(4)32-10-15(18(27)22-9-17(25)26)23-16(24)6-5-14(21)19(28)29/h11-15H,5-10,21H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
JHZSDIHCSIAIGA-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)(OCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O8S

>  <Major_Isotope_Mass>
477.214486

>  <ALogP>
-2.165

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02455

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZARFDQHJMNVNLE-UITAMQMPSA-N

>  <Precursor_SMILE>
C(/C(=C\C)/C)(OCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-

>  <Precursor_InChIKey>
ZARFDQHJMNVNLE-UITAMQMPSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 1.5 0.0 0
M  V30 20 O -5.1961 -0.7499 0.0 0
M  V30 21 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 11 15
M  V30 22 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HxZJ\eRYYeV^~UNlEjjjjjfj@@ !B_e?HoU\}R@JW?G{_o`CHOU\}UsuH@gy_bOq~wwy@rCuHOU\BR@IH?@

>  <Molecule Name>
BTM02456

>  <Molecule Name 2>
BTM02456

>  <InChI>
InChI=1S/C13H20O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h6-10,13-16H,1-5H2,(H,17,18)

>  <InChiKey>
OTFWAAARSNPHTE-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20O8

>  <Major_Isotope_Mass>
304.115818

>  <ALogP>
-2.5395

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02456

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZNMSOFKMUBTKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

>  <Precursor_InChIKey>
NZNMSOFKMUBTKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknL@DA]RYYUfSZjjZ`@ !B_g?po[^}|OrwoGy?|Kvwo[^}_g?p?Gy?

>  <Molecule Name>
BTM02457

>  <Molecule Name 2>
BTM02457

>  <InChI>
InChI=1S/C9H15NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h7H,1-6H2,(H,10,13)(H,11,12)

>  <InChiKey>
ROXXNENGCGLRSW-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H15NO3

>  <Major_Isotope_Mass>
185.105193

>  <ALogP>
-1.5739

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02457

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZNMSOFKMUBTKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)

>  <Precursor_InChIKey>
NZNMSOFKMUBTKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 9.5262 1.0 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 N 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -1.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 O 12.9903 -2.0 0.0 0
M  V30 14 N 11.2583 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 O 13.8564 -1.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 11.2583 -3.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 10.3923 -3.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 O 9.5262 -3.0 0.0 0
M  V30 25 O 10.3923 -4.5 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 4.3301 1.0 0.0 0
M  V30 28 N 16.4544 1.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 O 17.3205 -1.4999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.866 1.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\AH@NKMiECONago`@cIEDmEDieLldeEEBXbiUUSSSUSMUSSPDAT@ !BbGwW_Xc|_c?W?Ha}uwu~@Gx?bOsW?M_|bOrH_Wx@uwvH_X`BupJH?Ha}uwu~@Ha}b@I~Owx?upJH_Wx@uwvH@ha}b@I~Op

>  <Molecule Name>
BTM02458

>  <Molecule Name 2>
BTM02458

>  <InChI>
InChI=1S/C24H39N3O8S/c1-15(2)6-5-7-16(3)10-11-35-22(31)12-17(4)36-14-19(23(32)26-13-21(29)30)27-20(28)9-8-18(25)24(33)34/h6,10,17-19H,5,7-9,11-14,25H2,1-4H3,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/b16-10+

>  <InChiKey>
GAXRYLDNNDHFJO-MHWRWJLKSA-N

>  <SMILES>
CC(C)=CCC/C(/C)=C/COC(=O)CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H39N3O8S

>  <Major_Isotope_Mass>
529.245786

>  <ALogP>
0.0785

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02458

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQTAGIYIVBMTBT-XZUSAQEFSA-N

>  <Precursor_SMILE>
CC(C)=CCC/C(/C)=C/COC(=O)/C=C/C

>  <Precursor_InChI>
InChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5+,13-10+

>  <Precursor_InChIKey>
MQTAGIYIVBMTBT-XZUSAQEFSA-N

>  <Precursor_Major_Isotope_Mass>
222.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 22 C -5.1961 -3.4999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rBTgKUUUUSUMP@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGvH_X`B_c|

>  <Molecule Name>
BTM02459

>  <Molecule Name 2>
BTM02459

>  <InChI>
InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)

>  <InChiKey>
BVXOWZPSSZQRID-UHFFFAOYSA-N

>  <SMILES>
O(C1C(=CCC(C(=C)C)C1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
-0.0754

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02459

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAVONGHXFVOKBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C(=CCC(C(=C)C)C1)C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3

>  <Precursor_InChIKey>
BAVONGHXFVOKBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJI[Q]VjfjZ@@ !BDITiWpJHOwx@_osW@h`@_kwW@GxBb@JHoX`@_`

>  <Molecule Name>
BTM02460

>  <Molecule Name 2>
BTM02460

>  <InChI>
InChI=1S/C10H16O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h4,9-10H,1,5-6H2,2-3H3,(H,11,12,13)

>  <InChiKey>
ZDMPVRLDOAVMSZ-UHFFFAOYSA-N

>  <SMILES>
O(C1C(=CCC(C(=C)C)C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O4S

>  <Major_Isotope_Mass>
232.07693

>  <ALogP>
1.5205

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02460

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAVONGHXFVOKBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1C(=CCC(C(=C)C)C1)C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3

>  <Precursor_InChIKey>
BAVONGHXFVOKBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 1.4999 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 10.3923 -0.75 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 11.6913 0.0 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 O 12.9903 -0.75 0.0 0
M  V30 8 C 11.6913 1.4999 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 6.4951 1.5 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 O 10.3923 2.2499 0.0 0
M  V30 13 C 12.9903 2.2499 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 15.5884 -0.7499 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 O 12.9903 3.7499 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 15.5884 -2.25 0.0 0
M  V30 20 O 16.8874 0.0 0.0 0
M  V30 21 O 15.5884 2.2499 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HYhJ\erJIJJIQZYJKVF|uMUUUSSTBAH !B_`CW_@`BMsvHo_y?upHH?Gx?M{u~@K]}bKu~O}\BMpHH?@b}M{wWoXb}B@I~Op

>  <Molecule Name>
BTM02461

>  <Molecule Name 2>
BTM02461

>  <InChI>
InChI=1S/C16H24O8/c1-8(2)5-4-6-9(3)7-10(17)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5,7,11-14,16,18-20H,4,6H2,1-3H3,(H,21,22)/b9-7+

>  <InChiKey>
RSDXQZUQUJVDIF-VQHVLOKHSA-N

>  <SMILES>
C(/C=C(/CCC=C(C)C)\C)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O8

>  <Major_Isotope_Mass>
344.147118

>  <ALogP>
0.6397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02461

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

>  <Precursor_SMILE>
C(/C=C(/CCC=C(C)C)\C)(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

>  <Precursor_InChIKey>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

>  <Precursor_Major_Isotope_Mass>
168.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.9999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 N 6.9282 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 O 8.6602 -1.4999 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~a`@D@dkHhdeEEThuMSTtBAH !B_`CW@h`BuwvH_]\Bb@I~Owx@uwvH_X`BbGvH@gx?

>  <Molecule Name>
BTM02462

>  <Molecule Name 2>
BTM02462

>  <InChI>
InChI=1S/C12H19NO3/c1-9(2)5-4-6-10(3)7-11(14)13-8-12(15)16/h5,7H,4,6,8H2,1-3H3,(H,13,14)(H,15,16)/b10-7+

>  <InChiKey>
ORESPNLADLBAPM-JXMROGBWSA-N

>  <SMILES>
C(/C=C(/CCC=C(C)C)\C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19NO3

>  <Major_Isotope_Mass>
225.136493

>  <ALogP>
1.6053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02462

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

>  <Precursor_SMILE>
C(/C=C(/CCC=C(C)C)\C)(O)=O

>  <Precursor_InChI>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

>  <Precursor_InChIKey>
ZHYZQXUYZJNEHD-VQHVLOKHSA-N

>  <Precursor_Major_Isotope_Mass>
168.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkqr@ANzjwjmfl@QdbbRTRRafrRbeeUUSSMUMS@@@ !BbGwW_Wx?b@KW@ha}bGwW_Wx@b@JH@m\BupJH@gx@uwu~@M\Bb@KW_Xb}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM02463

>  <Molecule Name 2>
BTM02463

>  <InChI>
InChI=1S/C16H27N3O7S/c1-2-3-10(6-7-20)27-9-12(15(24)18-8-14(22)23)19-13(21)5-4-11(17)16(25)26/h7,10-12H,2-6,8-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)

>  <InChiKey>
ZTYVCZDYTUJZDF-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H27N3O7S

>  <Major_Isotope_Mass>
405.156971

>  <ALogP>
-3.3988

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02463

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

>  <Precursor_SMILE>
C(/C=C/CCC)=O

>  <Precursor_InChI>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

>  <Precursor_InChIKey>
MBDOYVRWFFCFHM-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
98.07316

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 N 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 8.6602 2.4999 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 O 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 0.866 -2.0 0.0 0
M  V30 23 C 11.2583 0.9999 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 O 9.5262 3.9999 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 O 12.1243 1.4999 0.0 0
M  V30 28 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw`H@A@Q{HykvdrrrkmkK_JkEzuAPTMUUTtPHVP !B?c?WoTa}U?qH`oy_u{u~@@`}rGuW?Hc|`S?WoXa}_`C~Ox`Bu?rH@m^}bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM02464

>  <Molecule Name 2>
BTM02464

>  <InChI>
InChI=1S/C19H25NO8/c1-2-3-4-7-10-27-19(26)11-8-5-6-9-12(11)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h3-6,8-9,13-17,20-23H,2,7,10H2,1H3,(H,24,25)/b4-3-

>  <InChiKey>
BCACNLHLBSXOHW-ARJAWSKDSA-N

>  <SMILES>
C=1(C(=CC=CC1)NC2OC(C(O)C(O)C2O)C(O)=O)C(OCC/C=C\CC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25NO8

>  <Major_Isotope_Mass>
395.158017

>  <ALogP>
-0.6974

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02464

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZWCCPAVZNSCEO-ARJAWSKDSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)N)C(OCC/C=C\CC)=O

>  <Precursor_InChI>
InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-

>  <Precursor_InChIKey>
VZWCCPAVZNSCEO-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
219.1259

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 1.0 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ~sJIQZmUUUU@PP@@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@lb}_m?H@db}U{uHoT`B

>  <Molecule Name>
BTM02465

>  <Molecule Name 2>
BTM02465

>  <InChI>
InChI=1S/C15H20O7/c1-8-4-2-3-5-9(8)6-7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-5,10-13,15-18H,6-7H2,1H3,(H,19,20)

>  <InChiKey>
YTBAIZQXVHXBRF-UHFFFAOYSA-N

>  <SMILES>
O(CCC1=CC=CC=C1C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
0.3226

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02465

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUGISKODRCWQNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC=CC=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3

>  <Precursor_InChIKey>
RUGISKODRCWQNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 1.5 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 2 11 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyJJIGZuTA@@@ !BPA[JK}^}_`A~O}^}_c?WoTb}_c?W?Gx?bKt

>  <Molecule Name>
BTM02466

>  <Molecule Name 2>
BTM02466

>  <InChI>
InChI=1S/C9H12O4S/c1-8-4-2-3-5-9(8)6-7-13-14(10,11)12/h2-5H,6-7H2,1H3,(H,10,11,12)

>  <InChiKey>
JMPASJQLNBBRTO-UHFFFAOYSA-N

>  <SMILES>
O(CCC1=CC=CC=C1C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
1.9185

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02466

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUGISKODRCWQNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC=CC=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3

>  <Precursor_InChIKey>
RUGISKODRCWQNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -5.25 0.0 0
M  V30 2 C 9.0932 -4.5 0.0 0
M  V30 3 O 7.7942 -5.25 0.0 0
M  V30 4 C 9.0932 -3.0 0.0 0
M  V30 5 O 7.7942 -2.25 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 11.6913 0.0 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 9.0932 1.5 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 4.4461 -2.049 0.0 0
M  V30 17 C 5.9461 -2.049 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 C -1.299 -4.5 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 9 11
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@H@@HIrVkKrJZIQSIZSEJIIXRncZjjjjjfjf`@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@oR{\{oHoT`BrKwH@g{_RKuHoWy__e}HoP

>  <Molecule Name>
BTM02467

>  <Molecule Name 2>
BTM02467

>  <InChI>
InChI=1S/C19H30O8/c1-19(2,8-4-7-11-5-3-6-12(9-11)10-20)27-18-15(23)13(21)14(22)16(26-18)17(24)25/h5,10,12-16,18,21-23H,3-4,6-9H2,1-2H3,(H,24,25)

>  <InChiKey>
BOTWGADYGHMMQO-UHFFFAOYSA-N

>  <SMILES>
C1(CC(=CCC1)CCCC(C)(OC2OC(C(O)=O)C(C(C2O)O)O)C)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O8

>  <Major_Isotope_Mass>
386.194068

>  <ALogP>
-0.7134

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02467

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLXLPKQCGWYRFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(=CCC1)CCCC(C)(O)C)C=O

>  <Precursor_InChI>
InChI=1S/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3

>  <Precursor_InChIKey>
OLXLPKQCGWYRFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 O 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAH@@HIrVkAcdTtRbfRttJRDijjjjijj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@_c?W_C\}uwpwO]]|

>  <Molecule Name>
BTM02468

>  <Molecule Name 2>
BTM02468

>  <InChI>
InChI=1S/C13H22O9/c1-3-4-5-20-12(19)6(2)21-13-9(16)7(14)8(15)10(22-13)11(17)18/h6-10,13-16H,3-5H2,1-2H3,(H,17,18)

>  <InChiKey>
NCJGVBCKDAAQOY-UHFFFAOYSA-N

>  <SMILES>
C(C(OCCCC)=O)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O9

>  <Major_Isotope_Mass>
322.126382

>  <ALogP>
-2.815

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02468

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRABAEUHTLLEML-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OCCCC)=O)(O)C

>  <Precursor_InChI>
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

>  <Precursor_InChIKey>
MRABAEUHTLLEML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 O 4.3301 1.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglF`HSBFPBLddNbaRRuTuUET@@ !B|wbt^Ha}uwvH?Ha}_`A~Oxc|bGvH?Ha}b@H

>  <Molecule Name>
BTM02469

>  <Molecule Name 2>
BTM02469

>  <InChI>
InChI=1S/C7H14O6S/c1-3-4-5-12-7(8)6(2)13-14(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)

>  <InChiKey>
ZYSLMFMWOLXPDE-UHFFFAOYSA-N

>  <SMILES>
C(C(OCCCC)=O)(OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H14O6S

>  <Major_Isotope_Mass>
226.051109

>  <ALogP>
-1.2191

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02469

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRABAEUHTLLEML-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(OCCCC)=O)(O)C

>  <Precursor_InChI>
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3

>  <Precursor_InChIKey>
MRABAEUHTLLEML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkYEMDhidmLeBITTmUUUP@U@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoTa}_c}~Oxa}u{u~Op

>  <Molecule Name>
BTM02470

>  <Molecule Name 2>
BTM02470

>  <InChI>
InChI=1S/C14H18O7/c1-2-7-4-3-5-8(6-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)

>  <InChiKey>
MBQJSHLRHUUZTF-UHFFFAOYSA-N

>  <SMILES>
C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.0389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02470

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMNKTRSOROOSPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(O)C=CC=C1CC

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
HMNKTRSOROOSPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzIJFUVh@J@@ !B\wbt^Ha}u{vH@ha}_hBH@hc|_`BHoXc|

>  <Molecule Name>
BTM02471

>  <Molecule Name 2>
BTM02471

>  <InChI>
InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

>  <InChiKey>
DMIBREBMNWKSQY-UHFFFAOYSA-N

>  <SMILES>
C1=C(OS(O)(=O)=O)C=CC=C1CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.4483

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02471

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMNKTRSOROOSPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(O)C=CC=C1CC

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
HMNKTRSOROOSPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 11.2583 -1.0 0.0 0
M  V30 18 C 12.1243 1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 7.7942 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPN@@@DBNIMKLbfbTTrVdrJTVRbrTDTZjjjjffjZij@Prah !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snC\}MKcJxM]|MswW_C\}_`CW_C\}uwpwOWx@uwpwO]]|Msu~@@

>  <Molecule Name>
BTM02472

>  <Molecule Name 2>
BTM02472

>  <InChI>
InChI=1S/C26H42O7/c1-7-26(6,33-25-22(29)20(27)21(28)23(32-25)24(30)31)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,20-23,25,27-29H,1,8-10,12,14,16H2,2-6H3,(H,30,31)/b18-13+,19-15+

>  <InChiKey>
QCDAMVLUVQFLHI-HQSZAHFGSA-N

>  <SMILES>
C=CC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H42O7

>  <Major_Isotope_Mass>
466.293054

>  <ALogP>
3.2889

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02472

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQDXAJNQKSIPGB-HQSZAHFGSA-N

>  <Precursor_SMILE>
C=CC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C

>  <Precursor_InChI>
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+

>  <Precursor_InChIKey>
IQDXAJNQKSIPGB-HQSZAHFGSA-N

>  <Precursor_Major_Isotope_Mass>
290.2609

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ}zISUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|

>  <Molecule Name>
BTM02473

>  <Molecule Name 2>
BTM02473

>  <InChI>
InChI=1S/C12H22O7/c1-3-4-5-6(2)18-12-9(15)7(13)8(14)10(19-12)11(16)17/h6-10,12-15H,3-5H2,1-2H3,(H,16,17)

>  <InChiKey>
VXEKOMAJVOYCPH-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-2.9168

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02473

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)CCC

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPzKIZjjbj@@ !Bu@^KA{]||Grw?[]|_g~w?[]|m?t

>  <Molecule Name>
BTM02474

>  <Molecule Name 2>
BTM02474

>  <InChI>
InChI=1S/C6H14O4S/c1-3-4-5-6(2)10-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

>  <InChiKey>
HCMQBEUVAMJCAY-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OS(O)(=O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O4S

>  <Major_Isotope_Mass>
182.06128

>  <ALogP>
-1.3209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02474

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)CCC

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
QNVRIHYSUZMSGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 7.7942 0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 N 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -1.5 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 O 5.1961 -0.5 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0
M  V30 13 O 11.2583 -2.0 0.0 0
M  V30 14 N 9.5262 -2.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 12.1243 -1.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 9.5262 -3.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 8.6602 -3.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 7.7942 -3.0 0.0 0
M  V30 25 O 8.6602 -4.5 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 N 14.7224 1.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -1.5 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lAH@NKEiECONakg`@cIEDmEDieLldeDh]EUUSSSUUMUM@@@ !BupJH@m]}_`BH_]\Bb@I~Owx@uwvH_]]}bGwW@gx?b@I~O}]}bGvH_]\Bb@JH@gx?uwu~@Ha}upI~Ox`Buwt

>  <Molecule Name>
BTM02475

>  <Molecule Name 2>
BTM02475

>  <InChI>
InChI=1S/C20H35N3O8S/c1-3-4-5-6-9-31-18(27)10-13(2)32-12-15(19(28)22-11-17(25)26)23-16(24)8-7-14(21)20(29)30/h13-15H,3-12,21H2,1-2H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
RVPOOYADZYEDFP-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O8S

>  <Major_Isotope_Mass>
477.214486

>  <ALogP>
-3.8106

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02475

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MZNHUHNWGVUEAT-YWEYNIOJSA-N

>  <Precursor_SMILE>
C(/C=C\C)(OCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4-

>  <Precursor_InChIKey>
MZNHUHNWGVUEAT-YWEYNIOJSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 O 0.0 -1.4999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 C 4.3301 -1.9999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 O -1.732 -1.4999 0.0 0
M  V30 19 C -0.866 -2.9999 0.0 0
M  V30 20 C 6.0621 -1.9999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 O 0.0 -3.5 0.0 0
M  V30 23 C -1.732 -3.4999 0.0 0
M  V30 24 C -3.4641 -1.4999 0.0 0
M  V30 25 C -2.598 -2.9999 0.0 0
M  V30 26 O -1.732 -4.4999 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -4.3301 -1.9999 0.0 0
M  V30 29 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 12 16
M  V30 30 1 14 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@HeFlu{NdrsLjovmvsku`mFu@D@PUUUMA@@@ !B_a|hOQ_]JHHW@gx_O`@hwWx`E}tWwVaBRKpW@gx_JMuWOWx`jOpW@b`BUpHWOWx`_bA~Gq\BExH

>  <Molecule Name>
BTM02476

>  <Molecule Name 2>
BTM02476

>  <InChI>
InChI=1S/C20H20O9/c1-10-6-8-11(9-7-10)27-19(26)12-4-2-3-5-13(12)28-20-16(23)14(21)15(22)17(29-20)18(24)25/h2-9,14-17,20-23H,1H3,(H,24,25)

>  <InChiKey>
YOQXFGYCFQNPQD-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OC2=CC=C(C=C2)C)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9

>  <Major_Isotope_Mass>
404.110732

>  <ALogP>
1.9427

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02476

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AMYKXJAXRJCLCV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)OC2=CC=C(C=C2)C)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C14H12O3/c1-10-6-8-11(9-7-10)17-14(16)12-4-2-3-5-13(12)15/h2-9,15H,1H3

>  <Precursor_InChIKey>
AMYKXJAXRJCLCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 1.732 1.4999 0.0 0
M  V30 19 C 0.0 1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZMjIQZmUUUUUUT@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?bOsWoXa}_c}~Oxa}

>  <Molecule Name>
BTM02477

>  <Molecule Name 2>
BTM02477

>  <InChI>
InChI=1S/C15H26O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h8-13,15-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
TVEYABKSCGIYFQ-UHFFFAOYSA-N

>  <SMILES>
C(COC1OC(C(O)=O)C(C(C1O)O)O)(C2CCCCC2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-2.6189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02477

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IRIVQXLOJHCXIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(C1CCCCC1)C

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-8(7-10)9-5-3-2-4-6-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
IRIVQXLOJHCXIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0 CFG=1
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C 1.732 2.5 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPyQSIGZuUUUPq@@ !BmGos^}\Bb@KWo]_|u{u~@M_|_c?Wo]^}_c|

>  <Molecule Name>
BTM02478

>  <Molecule Name 2>
BTM02478

>  <InChI>
InChI=1S/C9H18O4S/c1-8(7-13-14(10,11)12)9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,10,11,12)

>  <InChiKey>
MGFHAMDCGIISQV-UHFFFAOYSA-N

>  <SMILES>
C(COS(O)(=O)=O)(C1CCCCC1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
-1.023

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02478

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IRIVQXLOJHCXIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(C1CCCCC1)C

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-8(7-10)9-5-3-2-4-6-9/h8-10H,2-7H2,1H3

>  <Precursor_InChIKey>
IRIVQXLOJHCXIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 5.1961 1.4999 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@H@@HIrVkQrJZIQSI[QQEHRfjjjjijj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx?uwrHoS\}MswW_C\}uwp

>  <Molecule Name>
BTM02479

>  <Molecule Name 2>
BTM02479

>  <InChI>
InChI=1S/C15H26O8/c1-3-4-5-6-9(8(2)16)7-22-15-12(19)10(17)11(18)13(23-15)14(20)21/h9-13,15,17-19H,3-7H2,1-2H3,(H,20,21)

>  <InChiKey>
DSIUGLLEINPWJR-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O8

>  <Major_Isotope_Mass>
334.162768

>  <ALogP>
-3.0491

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02479

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CO)C(C)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

>  <Precursor_InChIKey>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 5.1961 1.4999 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\J`HSBd@cIICeEDTejjZjab@@ !BbscTNOA}mwwp_OA}_g?p_OA}mwwp__A||Gwp_@

>  <Molecule Name>
BTM02480

>  <Molecule Name 2>
BTM02480

>  <InChI>
InChI=1S/C9H18O5S/c1-3-4-5-6-9(8(2)10)7-14-15(11,12)13/h9H,3-7H2,1-2H3,(H,11,12,13)

>  <InChiKey>
JIWWGMMOYCPLDL-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(COS(O)(=O)=O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O5S

>  <Major_Isotope_Mass>
238.087495

>  <ALogP>
-1.4532

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02480

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CO)C(C)=O

>  <Precursor_InChI>
InChI=1S/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3

>  <Precursor_InChIKey>
XLFYWCDNLLZTIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -6.75 0.0 0
M  V30 2 C 7.7942 -5.2499 0.0 0
M  V30 3 O 9.0932 -4.4999 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -5.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 O 5.1961 -6.75 0.0 0
M  V30 9 C 3.8971 -4.4999 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 2.598 -5.2499 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 3.8971 1.5 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 O 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 C -1.299 0.0 0.0 0
M  V30 23 C 0.0 -2.2499 0.0 0
M  V30 24 C -2.598 -0.7499 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 10
M  V30 27 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HIsQoAcdTtRbfRabfJbREH\vjjjjYj@B@@@ !B_`BH@m\Bu{u~@M\BbOsW?Gx@u{u~@M\B_c?W@hb}u{u~@M^}_c?Wo]_|_c?Wo]^}_c|

>  <Molecule Name>
BTM02481

>  <Molecule Name 2>
BTM02481

>  <InChI>
InChI=1S/C17H20O9/c1-8(18)10(17(24)25-7-9-5-3-2-4-6-9)14-12(20)11(19)13(21)15(26-14)16(22)23/h2-6,10-15,19-21H,7H2,1H3,(H,22,23)

>  <InChiKey>
HEIMOMYTPXMZFS-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(C(=O)C)C1OC(C(O)C(O)C1O)C(O)=O)OCC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20O9

>  <Major_Isotope_Mass>
368.110732

>  <ALogP>
-0.9374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02481

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOFAGNLBCJWEOE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CC(=O)C)OCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

>  <Precursor_InChIKey>
WOFAGNLBCJWEOE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 3.4641 -1.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkNrJZIQSIZEJIKBTuUUUMUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|_c|wOS\}uwpwOP

>  <Molecule Name>
BTM02482

>  <Molecule Name 2>
BTM02482

>  <InChI>
InChI=1S/C16H28O8/c1-3-5-6-9(4-2)7-8-10(17)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h9,11-14,16,18-20H,3-8H2,1-2H3,(H,21,22)

>  <InChiKey>
UTIYRZYFKKJDEC-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-2.5635

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02482

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWKJMPFEQOHBAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CCC(O)=O)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
PWKJMPFEQOHBAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 8.6602 -1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 N 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 10 9 CFG=1
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~a`@B@PqIm[VUvjZjjhRh@@ !B_c?W_Xa}b@JH_Wx?b@JH_X`BbGu~@H`BbOrH_X`B

>  <Molecule Name>
BTM02483

>  <Molecule Name 2>
BTM02483

>  <InChI>
InChI=1S/C12H23NO3/c1-3-5-6-10(4-2)7-8-11(14)13-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)

>  <InChiKey>
QNHJVBYNKYXWKN-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CCC(=O)NCC(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H23NO3

>  <Major_Isotope_Mass>
229.167794

>  <ALogP>
-1.5979

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02483

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWKJMPFEQOHBAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CCC(O)=O)CC

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
PWKJMPFEQOHBAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}kZbUEMVmUUUUUUUP@@ !BUpJWoWy@r@JW@gx@e{w~`Dc|epIW@db}_dAH@gy_rKuHoWy_ROqHoTb}ROp

>  <Molecule Name>
BTM02484

>  <Molecule Name 2>
BTM02484

>  <InChI>
InChI=1S/C16H26O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10/h8-14,16-19H,1-7H2,(H,20,21)

>  <InChiKey>
QDVVXXSEFRYFGM-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2CCCCC2CC1)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-2.6092

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02484

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPMAOXLCTXPPAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC2CCCCC2CC1

>  <Precursor_InChI>
InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2

>  <Precursor_InChIKey>
UPMAOXLCTXPPAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -5.1961 -0.7499 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 16 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatRTrTeV\mUUUU@@@ !Bu@^KA?A|m{sp__A|_g|H__A}_g?p_OA}|Gwp?@

>  <Molecule Name>
BTM02485

>  <Molecule Name 2>
BTM02485

>  <InChI>
InChI=1S/C10H18O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h8-10H,1-7H2,(H,11,12,13)

>  <InChiKey>
NZPZQPOUDITYJW-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2CCCCC2CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
-1.0133

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02485

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPMAOXLCTXPPAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC2CCCCC2CC1

>  <Precursor_InChI>
InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2

>  <Precursor_InChIKey>
UPMAOXLCTXPPAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 1.299 1.5 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C 0.0 2.25 0.0 0
M  V30 19 C 2.598 2.25 0.0 0
M  V30 20 C 0.0 3.75 0.0 0
M  V30 21 C 2.598 3.75 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.1147 4.7537 0.0 0
M  V30 24 C 0.9871 5.9672 0.0 0
M  V30 25 C -0.5046 6.124 0.0 0
M  V30 26 C -2.5412 5.2172 0.0 0
M  V30 27 C -2.2294 3.75 0.0 0
M  V30 28 C 2.4137 6.4307 0.0 0
M  V30 29 C 1.299 7.4344 0.0 0
M  V30 30 C -1.2546 7.423 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 9 11
M  V30 31 1 21 22
M  V30 32 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PN@@@DBNIMKDfyYm_fumidQPjkhYjjjjj@Bjjh`@@ !BBCvH_Gx?M{vHOWy?bGr~os^}bCtHOS]|_c|woS]|_c|woWx@Mwpw_Gx@{rWoFiLXtd|woS]|te@?_`

>  <Molecule Name>
BTM02486

>  <Molecule Name 2>
BTM02486

>  <InChI>
InChI=1S/C23H34O7/c1-11(10-29-21-18(26)16(24)17(25)19(30-21)20(27)28)13-7-8-14-15(9-13)23(5,6)12(2)22(14,3)4/h7-9,11-12,16-19,21,24-26H,10H2,1-6H3,(H,27,28)

>  <InChiKey>
DDSAYYOHIQQQQZ-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2=C(C1(C)C)C=CC(=C2)C(COC3OC(C(O)=O)C(C(C3O)O)O)C)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H34O7

>  <Major_Isotope_Mass>
422.230453

>  <ALogP>
1.6362

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02486

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FADUOCSCUWPALK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2=C(C1(C)C)C=CC(=C2)C(CO)C)(C)C)C

>  <Precursor_InChI>
InChI=1S/C17H26O/c1-11(10-18)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12,18H,10H2,1-6H3

>  <Precursor_InChIKey>
FADUOCSCUWPALK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.1983

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4952 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 1.299 1.5 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 0.0 2.25 0.0 0
M  V30 11 C 2.598 2.25 0.0 0
M  V30 12 C 0.0 3.75 0.0 0
M  V30 13 C 2.598 3.75 0.0 0
M  V30 14 C 1.299 4.5 0.0 0
M  V30 15 C -1.1147 4.7537 0.0 0
M  V30 16 C 0.9871 5.9672 0.0 0
M  V30 17 C -0.5046 6.124 0.0 0
M  V30 18 C -2.5412 5.2172 0.0 0
M  V30 19 C -2.2294 3.75 0.0 0
M  V30 20 C 2.4137 6.4307 0.0 0
M  V30 21 C 1.299 7.4344 0.0 0
M  V30 22 C -1.2546 7.423 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 13 14
M  V30 23 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@R@HHpP@QddarbfRfTbbM[pUjj@Bjjb@@ !B|wbt^M^}bGwW?M^}u?q~O}]}_`CW?M\B_`AoiV?jDycRc}^}upKRtC}~

>  <Molecule Name>
BTM02487

>  <Molecule Name 2>
BTM02487

>  <InChI>
InChI=1S/C17H26O4S/c1-11(10-21-22(18,19)20)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12H,10H2,1-6H3,(H,18,19,20)

>  <InChiKey>
DQSXZAJFCFFZGI-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2=C(C1(C)C)C=CC(=C2)C(COS(O)(=O)=O)C)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O4S

>  <Major_Isotope_Mass>
326.15518

>  <ALogP>
3.2321

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02487

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FADUOCSCUWPALK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2=C(C1(C)C)C=CC(=C2)C(CO)C)(C)C)C

>  <Precursor_InChI>
InChI=1S/C17H26O/c1-11(10-18)13-7-8-14-15(9-13)17(5,6)12(2)16(14,3)4/h7-9,11-12,18H,10H2,1-6H3

>  <Precursor_InChIKey>
FADUOCSCUWPALK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
246.1983

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 -1.9999 0.0 0
M  V30 9 O 9.5262 1.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 7.7942 -3.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 O 10.3923 -1.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 5.1961 1.5 0.0 0
M  V30 19 N 6.9282 1.5 0.0 0
M  V30 20 C 8.6602 -3.4999 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 8.6602 2.5 0.0 0
M  V30 30 O 7.7942 4.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 14 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\IH@EDgaGOHjck`XP@cIEDhhheheDUMllhiYYeUPUPMLSUTuL@@@ !BbOq~Owx@bKwWoX`BupI~Oxc|_c?W@gx@_`A~@Hb}u{u~@M^}u?rH?M\B_c?W@hb}u{wWoWx?_c?W@hb}u{wW@gx?

>  <Molecule Name>
BTM02488

>  <Molecule Name 2>
BTM02488

>  <InChI>
InChI=1S/C21H29N3O9S/c1-2-33-21(32)17(28)18(12-6-4-3-5-7-12)34-11-14(19(29)23-10-16(26)27)24-15(25)9-8-13(22)20(30)31/h3-7,13-14,17-18,28H,2,8-11,22H2,1H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
UQIPCGZHPNDDNW-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCC)C(O)C(C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H29N3O9S

>  <Major_Isotope_Mass>
499.162451

>  <ALogP>
-1.3981

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02488

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCC)C1OC1C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

>  <Precursor_InChIKey>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 9.5262 1.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 O 7.7942 -1.9999 0.0 0
M  V30 10 C 9.5262 -2.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 9.5262 -3.0 0.0 0
M  V30 15 C 10.3923 -1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 N 6.9282 1.5 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 10.3923 -3.5 0.0 0
M  V30 21 C 11.2583 -2.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 6.9282 2.5 0.0 0
M  V30 25 C 11.2583 -3.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 8.6602 2.5 0.0 0
M  V30 30 O 7.7942 4.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\IH@EHgfNA@jck`XP@cIEDhhimDhdeMblhiXTMUSUTDtCQTuL@@@ !Bo]\@_`KWOwxBb@A~o]^}bKwW@Gz}bOsWOw{|upJHOwxBbKwWo]^}u{vH@Gz}bOsW@hc|b@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM02489

>  <Molecule Name 2>
BTM02489

>  <InChI>
InChI=1S/C21H29N3O9S/c1-2-33-21(32)18(17(28)12-6-4-3-5-7-12)34-11-14(19(29)23-10-16(26)27)24-15(25)9-8-13(22)20(30)31/h3-7,13-14,17-18,28H,2,8-11,22H2,1H3,(H,23,29)(H,24,25)(H,26,27)(H,30,31)

>  <InChiKey>
CPLMTDUPCHGFJN-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCC)C(C(O)C1=CC=CC=C1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H29N3O9S

>  <Major_Isotope_Mass>
499.162451

>  <ALogP>
-1.3981

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02489

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCC)C1OC1C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

>  <Precursor_InChIKey>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 6.0621 0.9999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkAR[efu}mUQJZjjjjZjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_`@wO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM02490

>  <Molecule Name 2>
BTM02490

>  <InChI>
InChI=1S/C16H28O8/c1-2-3-4-5-6-7-10(17)8-9-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h11-14,16,18-20H,2-9H2,1H3,(H,21,22)

>  <InChiKey>
WUGXNNJFLFGECS-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCCC)=O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-3.6763

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02490

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDFCZUMLNOYOCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCCCCC)=O)O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3

>  <Precursor_InChIKey>
XDFCZUMLNOYOCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpPP@cIICdidddmUMUT@@ !B|wbt^M]}bGwW?M]}u?q~@M]}u?sW_]_|uwwW?M]}

>  <Molecule Name>
BTM02491

>  <Molecule Name 2>
BTM02491

>  <InChI>
InChI=1S/C10H20O5S/c1-2-3-4-5-6-7-10(11)8-9-15-16(12,13)14/h2-9H2,1H3,(H,12,13,14)

>  <InChiKey>
AOHFJLIBAYLRJQ-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCCC)=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-2.0804

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02491

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDFCZUMLNOYOCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCCCCC)=O)O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3

>  <Precursor_InChIKey>
XDFCZUMLNOYOCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3776 -0.0932 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 5.0467 -0.8364 0.0 0
M  V30 4 C 3.5686 -1.4945 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 N 4.5467 -1.7024 0.0 0
M  V30 7 C 2.8254 -2.1636 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 4 6
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmar@JBUZJ\e@DYHhdbeDhieEbc`uUUUUTtp@@ !Bwk}`ZjCEq}Mtavios{KGt|~ri}Mq`L~rfHroll_S\XCq@GX?s{KO\`

>  <Molecule Name>
BTM02492

>  <Molecule Name 2>
BTM02492

>  <InChI>
InChI=1S/C12H19NO7S/c1-5-6(21-4-13-5)2-3-19-12-9(16)7(14)8(15)10(20-12)11(17)18/h6-10,12,14-16H,2-4H2,1H3,(H,17,18)

>  <InChiKey>
OHAJGYCFHCYPNN-UHFFFAOYSA-N

>  <SMILES>
N=1CSC(C1C)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19NO7S

>  <Major_Isotope_Mass>
321.088223

>  <ALogP>
-3.1483

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02492

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJZPPTPIWLYBJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1CSC(C1C)CCO

>  <Precursor_InChI>
InChI=1S/C6H11NOS/c1-5-6(2-3-8)9-4-7-5/h6,8H,2-4H2,1H3

>  <Precursor_InChIKey>
CJZPPTPIWLYBJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0561

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=2
M  V30 9 S -0.9135 -0.0932 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0
M  V30 11 C -1.5826 -0.8364 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0
M  V30 13 C 0.6386 -2.1636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7 CFG=1
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknBPMaLH@`PcIICdheEuZjjZcj@@ !BFn?wgUNX@GX?\UNXOwG]]rnDWrXosRY@

>  <Molecule Name>
BTM02493

>  <Molecule Name 2>
BTM02493

>  <InChI>
InChI=1S/C6H11NO4S2/c1-5-6(12-4-7-5)2-3-11-13(8,9)10/h6H,2-4H2,1H3,(H,8,9,10)

>  <InChiKey>
HUKGNQPMVCDDOU-UHFFFAOYSA-N

>  <SMILES>
N=1CSC(C1C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H11NO4S2

>  <Major_Isotope_Mass>
225.01295

>  <ALogP>
-1.5524

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02493

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJZPPTPIWLYBJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1CSC(C1C)CCO

>  <Precursor_InChI>
InChI=1S/C6H11NOS/c1-5-6(2-3-8)9-4-7-5/h6,8H,2-4H2,1H3

>  <Precursor_InChIKey>
CJZPPTPIWLYBJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0561

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 2.25 0.0 0
M  V30 2 C 14.2894 1.5 0.0 0
M  V30 3 O 12.9903 2.25 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 11.6913 1.5 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 11.6913 0.0 0.0 0
M  V30 9 C 12.9903 -2.25 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 14.2894 -3.0 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 O 1.299 0.0 0.0 0
M  V30 21 C 1.848 -2.049 0.0 0
M  V30 22 C 3.348 -2.049 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 O 0.0 -2.25 0.0 0
M  V30 25 C -1.299 0.0 0.0 0
M  V30 26 C -1.299 -3.0 0.0 0
M  V30 27 O -1.299 1.5 0.0 0
M  V30 28 C -2.598 -0.75 0.0 0
M  V30 29 C -1.299 -4.5 0.0 0
M  V30 30 C -2.598 -2.25 0.0 0
M  V30 31 O -3.8971 0.0 0.0 0
M  V30 32 O 0.0 -5.25 0.0 0
M  V30 33 O -2.598 -5.25 0.0 0
M  V30 34 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 10 12
M  V30 35 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\XI@@N@DLnego`X\bbTtRVrbrTbLRbfTTffusTDBUUUUUUSQ@PRP !BbGw~OpbBbOt~PDb}uwrH_HaBMsuH`}]|MswW_Gx?MswW_C\}uwrt~po{Msw~_}\BM{u~@K]}_c?W?C\BBKtwo]^}

>  <Molecule Name>
BTM02494

>  <Molecule Name 2>
BTM02494

>  <InChI>
InChI=1S/C24H35NO9/c1-14(11-13-25-16-10-6-5-9-15(16)22(31)32-4)8-7-12-24(2,3)34-23-19(28)17(26)18(27)20(33-23)21(29)30/h5-6,9-10,13-14,17-20,23,26-28H,7-8,11-12H2,1-4H3,(H,29,30)/b25-13+

>  <InChiKey>
PENKULNNXKSZPX-DHRITJCHSA-N

>  <SMILES>
CC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)CCCC(C)C/C=N/C2=CC=CC=C2C(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35NO9

>  <Major_Isotope_Mass>
481.231182

>  <ALogP>
0.4721

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02494

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BFBPISPWJZMWJN-CPNJWEJPSA-N

>  <Precursor_SMILE>
CC(C)(O)CCCC(C)C/C=N/C1=CC=CC=C1C(=O)OC

>  <Precursor_InChI>
InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3/b19-13+

>  <Precursor_InChIKey>
BFBPISPWJZMWJN-CPNJWEJPSA-N

>  <Precursor_Major_Isotope_Mass>
305.199

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkAR[efu{e]DiIVjjjhHHj@@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`Bu{u~@Gx@u?rH@m^}_`@

>  <Molecule Name>
BTM02495

>  <Molecule Name 2>
BTM02495

>  <InChI>
InChI=1S/C15H20O8/c1-3-21-9-6-7(2)4-5-8(9)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h4-6,10-13,15-18H,3H2,1-2H3,(H,19,20)

>  <InChiKey>
OKBUHHKSUXTDFH-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1OCC)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O8

>  <Major_Isotope_Mass>
328.115818

>  <ALogP>
0.608

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02495

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWQBCCVEOIYNDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1OCC)C

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-3-11-9-6-7(2)4-5-8(9)10/h4-6,10H,3H2,1-2H3

>  <Precursor_InChIKey>
ZWQBCCVEOIYNDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.5 0.0 0
M  V30 2 O 2.732 2.5 0.0 0
M  V30 3 O 0.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBD@cIIChhdleMZ``b`@@ !BeR}_Ehb}_`A~Oxa}uwvH?Gx?_c~Ho]^}bOq~Op

>  <Molecule Name>
BTM02496

>  <Molecule Name 2>
BTM02496

>  <InChI>
InChI=1S/C9H12O5S/c1-3-13-9-6-7(2)4-5-8(9)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)

>  <InChiKey>
ZRGPIBFOALNOKN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1OCC)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O5S

>  <Major_Isotope_Mass>
232.040544

>  <ALogP>
2.0174

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02496

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZWQBCCVEOIYNDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1OCC)C

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-3-11-9-6-7(2)4-5-8(9)10/h4-6,10H,3H2,1-2H3

>  <Precursor_InChIKey>
ZWQBCCVEOIYNDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.0227 -2.6681 0.0 0
M  V30 2 C 24.5962 -3.1316 0.0 0
M  V30 3 C 24.1326 -4.5582 0.0 0
M  V30 4 C 23.3826 -2.2499 0.0 0
M  V30 5 O 25.0143 -5.7717 0.0 0
M  V30 6 C 22.6326 -4.5582 0.0 0
M  V30 7 O 22.1691 -3.1316 0.0 0
M  V30 8 C 23.3826 -0.75 0.0 0
M  V30 9 O 21.751 -5.7717 0.0 0
M  V30 10 O 24.6817 0.0 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 24.6817 1.4999 0.0 0
M  V30 13 O 20.7846 -0.75 0.0 0
M  V30 14 O 25.9807 2.2499 0.0 0
M  V30 15 C 23.3826 2.25 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 25.9807 3.7499 0.0 0
M  V30 18 O 22.0836 1.5 0.0 0
M  V30 19 C 23.3826 3.75 0.0 0
M  V30 20 O 19.4855 1.5 0.0 0
M  V30 21 C 18.1865 -0.75 0.0 0
M  V30 22 C 27.2798 4.4999 0.0 0
M  V30 23 C 24.6817 4.5 0.0 0
M  V30 24 O 22.0836 4.5 0.0 0
M  V30 25 C 16.8874 0.0 0.0 0
M  V30 26 O 28.5788 3.7499 0.0 0
M  V30 27 O 27.2798 5.9999 0.0 0
M  V30 28 O 24.6817 5.9999 0.0 0
M  V30 29 C 15.5884 -0.75 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 11.6913 0.0 0.0 0
M  V30 33 C 10.3923 -0.75 0.0 0
M  V30 34 C 9.0932 0.0 0.0 0
M  V30 35 C 7.7942 -0.75 0.0 0
M  V30 36 C 6.4951 0.0 0.0 0
M  V30 37 C 5.1961 -0.75 0.0 0
M  V30 38 C 3.8971 0.0 0.0 0
M  V30 39 C 2.598 -0.75 0.0 0
M  V30 40 C 1.299 0.0 0.0 0
M  V30 41 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 6 7
M  V30 42 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiUPK@@@BFAICKHlniemlbbbftrTRTTTvTVjRRRRRhXRZZfjjjjZjZjjjjj@@@ !BfLq`IXD@jj}lzNBjivp@Olx@C|tpdj]lZNMN`@|mLIJg[E@RdS~g[NacShAN`@?MT]|pdmBRivpOsZ]lC|vg[@?MivpOsZ]lC|vg[@?Mivp

>  <Molecule Name>
BTM02497

>  <Molecule Name 2>
BTM02497

>  <InChI>
InChI=1S/C28H46O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(29)38-16-17(24-21(32)22(33)27(37)40-24)39-28-23(34)19(30)20(31)25(41-28)26(35)36/h17,19-20,23-25,28,30-31,33-34,37H,2-16H2,1H3,(H,35,36)

>  <InChiKey>
OEQFPRBOMVEZJK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(=C(O)O1)O)=O)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H46O13

>  <Major_Isotope_Mass>
590.293842

>  <ALogP>
-6.6701

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02497

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NULLRXHRYOXSEW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(=C(O)O1)O)=O)O

>  <Precursor_InChI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3

>  <Precursor_InChIKey>
NULLRXHRYOXSEW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
414.2617

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.3205 -0.5 0.0 0
M  V30 2 O 16.8205 -1.366 0.0 0
M  V30 3 O 17.8205 0.366 0.0 0
M  V30 4 O 16.4544 0.0 0.0 0
M  V30 5 O 18.1865 -1.0 0.0 0
M  V30 6 C 15.5884 -0.5 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 14.7224 0.0 0.0 0
M  V30 9 O 16.3974 -2.0877 0.0 0
M  V30 10 C 14.7794 -2.0877 0.0 0
M  V30 11 O 13.8564 -0.5 0.0 0
M  V30 12 C 16.0884 -3.0388 0.0 0
M  V30 13 O 13.8283 -1.7787 0.0 0
M  V30 14 C 15.0884 -3.0388 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 O 16.6762 -3.8478 0.0 0
M  V30 17 O 14.5006 -3.8478 0.0 0
M  V30 18 O 12.9903 1.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPEH@HDLBAECO@h`@cIIChhdheeJddddddmKEjjjZijjjjjP@@ !BiJQczNacC|vQO~acC|w^O~Bjivq`qYi`sD\OsZjo@CzQOz]lC|vg[@?MivpOsZ]lC|vg[@|mivpOsZ]lCrvg[@

>  <Molecule Name>
BTM02498

>  <Molecule Name 2>
BTM02498

>  <InChI>
InChI=1S/C22H38O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)30-16-17(32-33(27,28)29)21-19(24)20(25)22(26)31-21/h17,21,25-26H,2-16H2,1H3,(H,27,28,29)

>  <InChiKey>
RBQIDCQOUSMJDT-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(=C(O)O1)O)=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O10S

>  <Major_Isotope_Mass>
494.218568

>  <ALogP>
-5.0742

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02498

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NULLRXHRYOXSEW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCC(=O)OCC(C1C(C(=C(O)O1)O)=O)O

>  <Precursor_InChI>
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3

>  <Precursor_InChIKey>
NULLRXHRYOXSEW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
414.2617

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 -8.9999 0.0 0
M  V30 2 C 14.2894 -7.5 0.0 0
M  V30 3 O 15.5884 -6.7499 0.0 0
M  V30 4 C 12.9903 -6.75 0.0 0
M  V30 5 O 12.9903 -5.25 0.0 0
M  V30 6 C 11.6913 -7.5 0.0 0
M  V30 7 C 11.6913 -4.5 0.0 0
M  V30 8 O 11.6913 -9.0 0.0 0
M  V30 9 C 10.3923 -6.75 0.0 0
M  V30 10 O 11.6913 -3.0 0.0 0
M  V30 11 C 10.3923 -5.25 0.0 0
M  V30 12 O 9.0932 -7.5 0.0 0
M  V30 13 C 10.3923 -2.25 0.0 0
M  V30 14 O 9.0932 -4.5 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 -3.0 0.0 0
M  V30 17 O 9.0932 0.0 0.0 0
M  V30 18 O 7.7942 -2.25 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HIrVkAbdwKMkvnjheQRuUUUUUUUP@@ !B_`CW@hc|bKu~`@c|upJH_Hb}_hC~@H`BbOrH_Wx@bOrH@gx@bOrHoX`BbKvH@hb}

>  <Molecule Name>
BTM02499

>  <Molecule Name 2>
BTM02499

>  <InChI>
InChI=1S/C16H28O9/c1-2-3-4-5-6-10-22-7-9(8-23-10)24-16-13(19)11(17)12(18)14(25-16)15(20)21/h9-14,16-19H,2-8H2,1H3,(H,20,21)

>  <InChiKey>
JNOVHVWUQKGBQO-UHFFFAOYSA-N

>  <SMILES>
O1CC(OC2OC(C(O)=O)C(C(C2O)O)O)COC1CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O9

>  <Major_Isotope_Mass>
364.173332

>  <ALogP>
-3.6969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02499

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1CC(O)COC1CCCCCC

>  <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3

>  <Precursor_InChIKey>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1412

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -3.0 0.0 0
M  V30 2 O 6.7942 -2.9999 0.0 0
M  V30 3 O 8.7942 -3.0 0.0 0
M  V30 4 O 7.7942 -2.0 0.0 0
M  V30 5 O 7.7942 -4.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 O 5.1961 -1.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpPT`AFRRGQIYIIRTmUUUUP@@ !B|wbt^Hb}u{vH@ha}_`BH?Hc|_`BH@hb}b@JHoXc|bKt

>  <Molecule Name>
BTM02500

>  <Molecule Name 2>
BTM02500

>  <InChI>
InChI=1S/C10H20O6S/c1-2-3-4-5-6-10-14-7-9(8-15-10)16-17(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)

>  <InChiKey>
CGVKRPSROBARCK-UHFFFAOYSA-N

>  <SMILES>
O1CC(OS(O)(=O)=O)COC1CCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O6S

>  <Major_Isotope_Mass>
268.098059

>  <ALogP>
-2.101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02500

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1CC(O)COC1CCCCCC

>  <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3

>  <Precursor_InChIKey>
ZIWLHBBLQRQFSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1412

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkArJZIQSIZZIHhRdeZjjj``bh@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoWx?bGt

>  <Molecule Name>
BTM02501

>  <Molecule Name 2>
BTM02501

>  <InChI>
InChI=1S/C15H20O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h4-6,10-13,15-18H,3H2,1-2H3,(H,19,20)

>  <InChiKey>
JQYHXAPKBUDBOM-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1)CC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O8

>  <Major_Isotope_Mass>
328.115818

>  <ALogP>
0.0225

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02501

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CHWNEIVBYREQRF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)CC)OC

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

>  <Precursor_InChIKey>
CHWNEIVBYREQRF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBD@cIIChhdbeMZ``b`@@ !BOrfUXGy?|Grw_Wy?m{spo[^}m{wp_K^|m{vw_@

>  <Molecule Name>
BTM02502

>  <Molecule Name 2>
BTM02502

>  <InChI>
InChI=1S/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)

>  <InChiKey>
MKBJQFWSHNXYFZ-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1)CC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O5S

>  <Major_Isotope_Mass>
232.040544

>  <ALogP>
1.4319

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02502

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CHWNEIVBYREQRF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1)CC)OC

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3

>  <Precursor_InChIKey>
CHWNEIVBYREQRF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 4.3301 -1.9999 0.0 0
M  V30 19 C 6.0621 -2.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkQrJZIQSI[QQEIBTuUUUUMUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwrHoS\}MswW_C\}uwpwOP

>  <Molecule Name>
BTM02503

>  <Molecule Name 2>
BTM02503

>  <InChI>
InChI=1S/C16H28O8/c1-3-4-5-6-7-10(9(2)17)8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h10-14,16,18-20H,3-8H2,1-2H3,(H,21,22)

>  <InChiKey>
NHSMADVDKGVLNF-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-3.3371

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02503

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIZUHEORFPDTIQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(CO)C(C)=O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3

>  <Precursor_InChIKey>
DIZUHEORFPDTIQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 C 6.0621 -2.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpRP@cIICeEDTdmUSUUAa@@ !BmGos^xc|u?rH_Xc|_`BH_Xc|u?rH?Ha}bOrH_Xc|

>  <Molecule Name>
BTM02504

>  <Molecule Name 2>
BTM02504

>  <InChI>
InChI=1S/C10H20O5S/c1-3-4-5-6-7-10(9(2)11)8-15-16(12,13)14/h10H,3-8H2,1-2H3,(H,12,13,14)

>  <InChiKey>
WONKBXZCCCTISC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(COS(O)(=O)=O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-1.7412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02504

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIZUHEORFPDTIQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(CO)C(C)=O

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3

>  <Precursor_InChIKey>
DIZUHEORFPDTIQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 N 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 1.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 12.9903 0.0 0.0 0
M  V30 11 O 10.3923 1.5 0.0 0
M  V30 12 N 12.1243 1.5 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 13.8564 -0.5 0.0 0
M  V30 17 C 12.1243 2.5 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 14.7224 0.0 0.0 0
M  V30 20 C 12.9903 3.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 O 13.8564 2.5 0.0 0
M  V30 24 O 12.9903 4.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 N 15.5884 -1.5 0.0 0
M  V30 27 C 16.4544 0.0 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 O 17.3205 -0.5 0.0 0
M  V30 30 O 16.4544 1.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AH@JMIeCKGFnck`@cIDeEDhiimddheChbjjjfYjjfjfj@@@ !BupJH@m]}bGwW@gx?b@I~O}]}bGwW_Wx@bGu~O}\B_c~H@m]}uwvH_]\BupI~Ox`B_`CW_Xa}_c?W@h`BbGvH@`

>  <Molecule Name>
BTM02505

>  <Molecule Name 2>
BTM02505

>  <InChI>
InChI=1S/C21H37N3O8S/c1-3-4-5-6-7-10-32-21(31)14(2)12-33-13-16(19(28)23-11-18(26)27)24-17(25)9-8-15(22)20(29)30/h14-16H,3-13,22H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
RNDYBFUMIUNCLW-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCCCCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O8S

>  <Major_Isotope_Mass>
491.230136

>  <ALogP>
-3.8279

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02505

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDNFYIAABKQDML-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCCCCC)C(=C)C

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h2,4-9H2,1,3H3

>  <Precursor_InChIKey>
MDNFYIAABKQDML-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.7476 3.2734 0.0 0
M  V30 5 C 7.7646 3.048 0.0 0
M  V30 6 C 7.8079 2.0246 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.4348 4.2232 0.0 0
M  V30 9 C 6.6974 3.5863 0.0 0
M  V30 10 C 7.7082 4.0464 0.0 0
M  V30 11 O 7.8361 1.025 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.3845 4.5361 0.0 0
M  V30 15 C 4.4364 4.1668 0.0 0
M  V30 16 C 4.8867 5.0597 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 9 14
M  V30 32 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`\NH@MDmeHliekg`@cIEHeDeEIUKMdeEKAKIKJjjjjifjfij@@@ !BeQA@J]]}_`A@Elhou?q~@M\BmGm@J_M{_`BUKu|Vrb}_Elho|wm@J_M{rb?JKt@iPBgs^{Qxrb?s^t@i

>  <Molecule Name>
BTM02506

>  <Molecule Name 2>
BTM02506

>  <InChI>
InChI=1S/C20H33N3O7S/c1-19(2)11-5-6-20(10-24,14(19)7-11)31-9-13(17(28)22-8-16(26)27)23-15(25)4-3-12(21)18(29)30/h11-14,24H,3-10,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
WJIBSONRDNSHQJ-UHFFFAOYSA-N

>  <SMILES>
OCC1(C2C(C)(C)C(C2)CC1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33N3O7S

>  <Major_Isotope_Mass>
459.203921

>  <ALogP>
-2.2523

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02506

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
185948

>  <Precursor_SMILE>
O1C2(C3C(C)(C)C(C3)CC2)C1

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
OUXAABAEPHHZPC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 14.2894 1.5 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 O 7.7942 2.25 0.0 0
M  V30 12 N 10.3923 2.25 0.0 0
M  V30 13 O 12.9903 2.25 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -2.25 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 11.6913 4.5 0.0 0
M  V30 22 C 19.4855 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 12.9903 3.75 0.0 0
M  V30 25 O 11.6913 6.0 0.0 0
M  V30 26 C 20.7846 -0.75 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 22.0836 0.0 0.0 0
M  V30 30 C 20.7846 -2.25 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lNH@JMEeCONago`@cIDeEDheEMbdeDhYiUUTsSUULuS@@@ !BuwvH_]\Bb@KW_Wx@_`BH_]\Bb@KW@h`Bb@I~Owx@uwu~@Ha}upKW@h`BuwwW_Wx@bGu~O}\Bb@I~Owx@uwt

>  <Molecule Name>
BTM02507

>  <Molecule Name 2>
BTM02507

>  <InChI>
InChI=1S/C21H35N3O7S/c1-13(2)5-4-6-14(3)15(10-25)11-32-12-17(20(29)23-9-19(27)28)24-18(26)8-7-16(22)21(30)31/h5,10,14-17H,4,6-9,11-12,22H2,1-3H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

>  <InChiKey>
CAOHCGGSACXLJG-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CCC=C(C)C)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H35N3O7S

>  <Major_Isotope_Mass>
473.219571

>  <ALogP>
-0.7908

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02507

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAGYGFPZNTYLAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CCC=C(C)C)C)=C)=O

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3

>  <Precursor_InChIKey>
FAGYGFPZNTYLAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}kheQRuUUU@AT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO@ox@M?sW?P

>  <Molecule Name>
BTM02508

>  <Molecule Name 2>
BTM02508

>  <InChI>
InChI=1S/C14H18O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)

>  <InChiKey>
VCVXAAYLLIDUGA-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.0389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02508

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(CC)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzIKJUVh@J@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?

>  <Molecule Name>
BTM02509

>  <Molecule Name 2>
BTM02509

>  <InChI>
InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

>  <InChiKey>
DWZGLEPNCRFCEP-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CC)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.4483

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02509

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(CC)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
HXDOZKJGKXYMEW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -1.5 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foopJ@NVwIQo]G]x@cIEDmEDieLldeEEOJjjZZZjiji`@@ !BbGwW_X`B_c?W@ha}uwu~@Gx?b@KW@h`BupJH_Wx@uwu~@H`BupKW@hb}u{wWoWx@b@I~Owx?upI~@M]}

>  <Molecule Name>
BTM02510

>  <Molecule Name 2>
BTM02510

>  <InChI>
InChI=1S/C19H33N3O8S/c1-11(2)6-7-30-17(26)8-12(3)31-10-14(18(27)21-9-16(24)25)22-15(23)5-4-13(20)19(28)29/h11-14H,4-10,20H2,1-3H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
FZALUJLUVIQIIJ-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H33N3O8S

>  <Major_Isotope_Mass>
463.198836

>  <ALogP>
-2.425

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02510

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAVOYFHBJFLMRQ-SNAWJCMRSA-N

>  <Precursor_SMILE>
C(/C=C/C)(OCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C9H16O2/c1-4-5-9(10)11-7-6-8(2)3/h4-5,8H,6-7H2,1-3H3/b5-4+

>  <Precursor_InChIKey>
JAVOYFHBJFLMRQ-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
156.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 O 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 O 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 12.9904 2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 12.9904 -0.75 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 7.2452 1.299 0.0 0
M  V30 17 C 5.7452 1.299 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 1.299 1.5 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkYEMDhidmIbeAJZjjjjjZ`@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_UToWqY~Oxa}_c~H_]^}

>  <Molecule Name>
BTM02511

>  <Molecule Name 2>
BTM02511

>  <InChI>
InChI=1S/C15H26O7/c1-8(2)6-5-7-15(3,4)22-14-11(18)9(16)10(17)12(21-14)13(19)20/h6,9-12,14,16-18H,5,7H2,1-4H3,(H,19,20)

>  <InChiKey>
FHQJZYLQBVDJMA-UHFFFAOYSA-N

>  <SMILES>
O(C(CCC=C(C)C)(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
0.5565

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02511

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
URIIVOSFQJXLPT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCC=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3

>  <Precursor_InChIKey>
URIIVOSFQJXLPT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -6.75 0.0 0
M  V30 2 C 7.7942 -5.2499 0.0 0
M  V30 3 O 9.0932 -4.4999 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -5.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 O 5.1961 -6.75 0.0 0
M  V30 9 C 3.8971 -4.4999 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 2.598 -5.2499 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 3.8971 1.5 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 O 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 7.7942 2.2499 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 7.7942 3.75 0.0 0
M  V30 25 C 5.1961 3.75 0.0 0
M  V30 26 C 6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 9 10
M  V30 27 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HIsQoAcdTtRbfRabftRVEH\vjjjjYhHB@@@ !B_`BH@m\Bu{u~@M\BbOsW?Gx@u{u~@M\B_c?W@hb}u{u~@M^}_c?W?Gx?u{wWo]^}_c|

>  <Molecule Name>
BTM02512

>  <Molecule Name 2>
BTM02512

>  <InChI>
InChI=1S/C17H20O9/c1-2-25-17(24)9(10(18)8-6-4-3-5-7-8)14-12(20)11(19)13(21)15(26-14)16(22)23/h3-7,9,11-15,19-21H,2H2,1H3,(H,22,23)

>  <InChiKey>
KAQBWQMDFXPRFM-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(C(OCC)=O)C2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20O9

>  <Major_Isotope_Mass>
368.110732

>  <ALogP>
-0.4566

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02512

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GKKZMYDNDDMXSE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(CC(OCC)=O)=O)C=CC=CC1

>  <Precursor_InChI>
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

>  <Precursor_InChIKey>
GKKZMYDNDDMXSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0786

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 N 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 2.4999 0.0 0
M  V30 11 C 3.4641 2.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O 7.7942 0.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 8.6602 1.4999 0.0 0
M  V30 19 O 6.0621 2.9999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 C 8.6602 2.4999 0.0 0
M  V30 23 O 7.7942 3.9999 0.0 0
M  V30 24 O 9.5262 0.0 0.0 0
M  V30 25 O 10.3923 1.4999 0.0 0
M  V30 26 O 9.5262 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 11 14
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`H@A@QyK^cgdTRbTRRraTTrbU[MVhJBbjjih`@@ !B?c?WoTa}U?qH`oy_u{u~@@`}rGuW?Hc|`S?WoXa}_`BH?M_|bOrH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM02513

>  <Molecule Name 2>
BTM02513

>  <InChI>
InChI=1S/C17H23NO8/c1-2-3-8-25-17(24)9-6-4-5-7-10(9)18-15-13(21)11(19)12(20)14(26-15)16(22)23/h4-7,11-15,18-21H,2-3,8H2,1H3,(H,22,23)

>  <InChiKey>
XGHRIEZYVZEFLZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCCCC)C1=CC=CC=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23NO8

>  <Major_Isotope_Mass>
369.142367

>  <ALogP>
-1.1652

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02513

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HUIYGGQINIVDNW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCCCC)C1=CC=CC=C1N

>  <Precursor_InChI>
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3

>  <Precursor_InChIKey>
HUIYGGQINIVDNW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
193.1102

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -6.75 0.0 0
M  V30 2 C 7.7942 -5.25 0.0 0
M  V30 3 O 9.0932 -4.4999 0.0 0
M  V30 4 C 6.4951 -4.5 0.0 0
M  V30 5 O 6.4951 -3.0 0.0 0
M  V30 6 C 5.1961 -5.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 O 5.1961 -6.75 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 2.598 -5.25 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 3.8971 1.5 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 O 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAH@@HIsQoAcdTtRbfRabfHiMUUUTsU@@@ !B_`BH?M_|uwu~@M\BbOsW@gx@uwu~@M_|_c?W?Hb}uwu~@M]}_c?W_P

>  <Molecule Name>
BTM02514

>  <Molecule Name 2>
BTM02514

>  <InChI>
InChI=1S/C12H18O9/c1-3-20-12(19)5(4(2)13)9-7(15)6(14)8(16)10(21-9)11(17)18/h5-10,14-16H,3H2,1-2H3,(H,17,18)

>  <InChiKey>
MQGAZQDZBWUHBE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C)=O)C1OC(C(O)C(O)C1O)C(O)=O)(OCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O9

>  <Major_Isotope_Mass>
306.095082

>  <ALogP>
-2.2705

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02514

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYIBRDXRRQCHLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)=O)(OCC)=O

>  <Precursor_InChI>
InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

>  <Precursor_InChIKey>
XYIBRDXRRQCHLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.0629

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -3.4999 0.0 0
M  V30 2 C 7.7942 -3.0 0.0 0
M  V30 3 O 6.9282 -3.5 0.0 0
M  V30 4 C 7.7942 -1.9999 0.0 0
M  V30 5 O 6.9282 -1.4999 0.0 0
M  V30 6 C 8.6602 -1.4999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -1.9999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 9.5262 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 7.7942 0.9999 0.0 0
M  V30 15 C 5.1961 -1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 4.3301 -1.9999 0.0 0
M  V30 18 C 6.0621 -2.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVk]rJZIQSIZZHjKBTuUUUTuUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}BOsW_M]|MswW_Gx?MswW_@

>  <Molecule Name>
BTM02515

>  <Molecule Name 2>
BTM02515

>  <InChI>
InChI=1S/C16H28O8/c1-8(2)10(5-4-9(3)6-7-17)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h9-14,16-20H,1,4-7H2,2-3H3,(H,21,22)

>  <InChiKey>
CXKSZMRNNBJMCD-UHFFFAOYSA-N

>  <SMILES>
CC(CCO)CCC(OC1OC(C(O)=O)C(C(C1O)O)O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.6372

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02515

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCO)CCC(O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3

>  <Precursor_InChIKey>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkER[efu}g[aJZjjjjjjZ@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~W|b}R@I~PLb}_e}H@`

>  <Molecule Name>
BTM02516

>  <Molecule Name 2>
BTM02516

>  <InChI>
InChI=1S/C16H28O8/c1-8(2)10(17)5-4-9(3)6-7-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h9-14,16-20H,1,4-7H2,2-3H3,(H,21,22)

>  <InChiKey>
MAIJKEFSZKKROM-UHFFFAOYSA-N

>  <SMILES>
CC(CCOC1OC(C(O)=O)C(C(C1O)O)O)CCC(O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.6372

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02516

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCO)CCC(O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3

>  <Precursor_InChIKey>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpPp@cIICdhlihmUUUL@@ !BmGos^xc|u?rH_Xc|bGvH@gx?bGvH?Gx@bGu~Oxc|

>  <Molecule Name>
BTM02517

>  <Molecule Name 2>
BTM02517

>  <InChI>
InChI=1S/C10H20O5S/c1-8(2)10(11)5-4-9(3)6-7-15-16(12,13)14/h9-11H,1,4-7H2,2-3H3,(H,12,13,14)

>  <InChiKey>
DIQDQVRJEPTYHC-UHFFFAOYSA-N

>  <SMILES>
CC(CCOS(O)(=O)=O)CCC(O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-0.0413

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02517

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCO)CCC(O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3

>  <Precursor_InChIKey>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.4999 0.0 0
M  V30 2 O 7.5932 1.5 0.0 0
M  V30 3 O 10.5932 1.4999 0.0 0
M  V30 4 O 9.0932 0.0 0.0 0
M  V30 5 O 9.0932 2.9999 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 7.7942 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 9.0932 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 3.8971 1.5 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpSp@cIIChhbhlmUMUT@@ !B|wbt^Ha}uwvH?Gx@bGvH?M_|bOrH_Xc|_c~H_X`B

>  <Molecule Name>
BTM02518

>  <Molecule Name 2>
BTM02518

>  <InChI>
InChI=1S/C10H20O5S/c1-8(2)10(15-16(12,13)14)5-4-9(3)6-7-11/h9-11H,1,4-7H2,2-3H3,(H,12,13,14)

>  <InChiKey>
IOJHGRMDPKLUPI-UHFFFAOYSA-N

>  <SMILES>
CC(CCO)CCC(OS(O)(=O)=O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
-0.0413

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02518

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCO)CCC(O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3

>  <Precursor_InChIKey>
HWNJNAUJFVQJRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9904 3.75 0.0 0
M  V30 3 O 11.6913 4.5 0.0 0
M  V30 4 C 12.9904 2.25 0.0 0
M  V30 5 O 11.6913 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 12.9904 -0.75 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9904 -2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 6.4952 0.0 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 1.299 0.0 0.0 0
M  V30 23 C 1.848 -2.049 0.0 0
M  V30 24 C 3.348 -2.049 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@H@@HIrVkUR[efu{oVdRfjjjjjjjh@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@gy_rKu~PD`BrKuH@lb}l?at~D`B

>  <Molecule Name>
BTM02519

>  <Molecule Name 2>
BTM02519

>  <InChI>
InChI=1S/C17H32O8/c1-9(7-6-8-17(3,4)23-5)10(2)24-16-13(20)11(18)12(19)14(25-16)15(21)22/h9-14,16,18-20H,6-8H2,1-5H3,(H,21,22)

>  <InChiKey>
HKFUEHNVWQPEDF-UHFFFAOYSA-N

>  <SMILES>
CC(C(CCCC(C)(OC)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H32O8

>  <Major_Isotope_Mass>
364.209718

>  <ALogP>
-1.2052

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02519

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJVRYPHKSDHLTC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(CCCC(C)(OC)C)C)O

>  <Precursor_InChI>
InChI=1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3

>  <Precursor_InChIKey>
ZJVRYPHKSDHLTC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1776

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 O 12.4413 -1.299 0.0 0
M  V30 3 O 10.9413 1.299 0.0 0
M  V30 4 O 10.3923 -0.75 0.0 0
M  V30 5 O 12.9904 0.75 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 C 7.7942 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 1.848 -2.049 0.0 0
M  V30 16 C 3.348 -2.049 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaAR@HHpRp@cIIChileHejjjjh@@ !BmGos^xc|u?rH_X`B_c~H_Wx@bOrH_Xc|bGws^KQxb@H

>  <Molecule Name>
BTM02520

>  <Molecule Name 2>
BTM02520

>  <InChI>
InChI=1S/C11H24O5S/c1-9(10(2)16-17(12,13)14)7-6-8-11(3,4)15-5/h9-10H,6-8H2,1-5H3,(H,12,13,14)

>  <InChiKey>
AKKFKAKAOACCHN-UHFFFAOYSA-N

>  <SMILES>
CC(C(CCCC(C)(OC)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H24O5S

>  <Major_Isotope_Mass>
268.134445

>  <ALogP>
0.3907

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02520

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJVRYPHKSDHLTC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(CCCC(C)(OC)C)C)O

>  <Precursor_InChI>
InChI=1S/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3

>  <Precursor_InChIKey>
ZJVRYPHKSDHLTC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1776

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 7.7942 0.9999 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 N 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 O 6.0621 0.9999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 O 11.2583 -2.0 0.0 0
M  V30 15 N 9.5262 -2.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 12.1243 -1.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 9.5262 -3.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 8.6602 -3.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 7.7942 -3.0 0.0 0
M  V30 26 O 8.6602 -4.5 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 N 14.7224 1.0 0.0 0
M  V30 29 C 15.5884 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 16.4544 0.0 0.0 0
M  V30 32 O 15.5884 -1.5 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AH@AGMeMK@aigo`@cIEDihieLieddheChjjjfffjjZjZ@@@ !BupJH@m]}_`BH_]\B_c~H@gx?_`CW_Xa}uwvH_]\B_c~H@gx?uwvH_Xa}upJH@h`B_c?W_Wx@bGwW@gx?b@KW_P

>  <Molecule Name>
BTM02521

>  <Molecule Name 2>
BTM02521

>  <InChI>
InChI=1S/C21H37N3O8S/c1-4-5-6-7-10-32-21(31)13(2)14(3)33-12-16(19(28)23-11-18(26)27)24-17(25)9-8-15(22)20(29)30/h13-16H,4-12,22H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
SHDILWNHWOYPIE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)(OCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H37N3O8S

>  <Major_Isotope_Mass>
491.230136

>  <ALogP>
-3.5506

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02521

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JTCIUOKKVACNCK-BJMVGYQFSA-N

>  <Precursor_SMILE>
C(/C(=C/C)/C)(OCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+

>  <Precursor_InChIKey>
JTCIUOKKVACNCK-BJMVGYQFSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1581 0.5997 0.0 0
M  V30 2 C 11.1636 0.4952 0.0 0
M  V30 3 O 10.5758 1.3042 0.0 0
M  V30 4 C 10.7569 -0.4182 0.0 0
M  V30 5 O 9.7623 -0.5228 0.0 0
M  V30 6 C 11.3447 -1.2273 0.0 0
M  V30 7 C 9.3556 -1.4363 0.0 0
M  V30 8 O 12.3392 -1.1227 0.0 0
M  V30 9 C 10.9379 -2.1408 0.0 0
M  V30 10 O 8.3611 -1.5408 0.0 0
M  V30 11 C 9.9434 -2.2453 0.0 0
M  V30 12 O 11.5257 -2.9498 0.0 0
M  V30 13 C 7.7733 -0.7318 0.0 0
M  V30 14 O 9.5367 -3.1589 0.0 0
M  V30 15 C 6.7788 -0.8364 0.0 0
M  V30 16 O 6.1096 -0.0932 0.0 0
M  V30 17 C 6.2788 -1.7024 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 O 5.3006 -1.4945 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HIrVk^RdwKMk|kjheQRuUUUUUUUP@@ !B_`CW@hc|bKu~`OC|upJH_Ha}_hC~@H`BbOrH_]ARcm}Tv|@Y`HxlIxBNKB^@cbpg

>  <Molecule Name>
BTM02522

>  <Molecule Name 2>
BTM02522

>  <InChI>
InChI=1S/C16H28O9/c1-2-3-4-5-6-10-22-7-9(24-10)8-23-16-13(19)11(17)12(18)14(25-16)15(20)21/h9-14,16-19H,2-8H2,1H3,(H,20,21)

>  <InChiKey>
OBOAOMRLXPKHSZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC1OCC(COC2OC(C(O)=O)C(C(C2O)O)O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O9

>  <Major_Isotope_Mass>
364.173332

>  <ALogP>
-3.6969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02522

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC1OCC(CO)O1

>  <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

>  <Precursor_InChIKey>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1412

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.3556 -1.4363 0.0 0
M  V30 2 O 9.4601 -2.4308 0.0 0
M  V30 3 O 9.2511 -0.4418 0.0 0
M  V30 4 O 8.3611 -1.5408 0.0 0
M  V30 5 O 10.3501 -1.3318 0.0 0
M  V30 6 C 7.7733 -0.7318 0.0 0
M  V30 7 C 6.7788 -0.8364 0.0 0
M  V30 8 O 6.1096 -0.0932 0.0 0
M  V30 9 C 6.2788 -1.7024 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 5.3006 -1.4945 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpSb`AFRRGJIKIIRTmUUUUP@@ !BXITiOw}~_OA}mw}~Tv]SZA?jGzUgT|}RYuOOTf]SsuH

>  <Molecule Name>
BTM02523

>  <Molecule Name 2>
BTM02523

>  <InChI>
InChI=1S/C10H20O6S/c1-2-3-4-5-6-10-14-7-9(16-10)8-15-17(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)

>  <InChiKey>
IERWDEPJYNYRNW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC1OCC(COS(O)(=O)=O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O6S

>  <Major_Isotope_Mass>
268.098059

>  <ALogP>
-2.101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02523

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC1OCC(CO)O1

>  <Precursor_InChI>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

>  <Precursor_InChIKey>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1412

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.8512 -2.0877 0.0 0
M  V30 8 C 9.4692 -2.0877 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 8.1602 -3.0388 0.0 0
M  V30 13 C 9.1602 -3.0388 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 2 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpJ@IAfrwh}Glx@cIEDheDdeKMdeEKMFjjZjYfjfid@@ !Bnrl`iQ?jqm?xEF]SYZB{JrBefXBgSG}~qm?xEA?j~ARY`BBefXCxEO`THJT`iYf@qm?xEIf@HJT

>  <Molecule Name>
BTM02524

>  <Molecule Name 2>
BTM02524

>  <InChI>
InChI=1S/C17H23N3O8S/c18-10(17(26)27)3-4-14(22)20-11(16(25)19-8-15(23)24)9-29-13(5-6-21)12-2-1-7-28-12/h1-2,6-7,10-11,13H,3-5,8-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
AVCCVJCIANZWMZ-UHFFFAOYSA-N

>  <SMILES>
C(CC=O)(C1=CC=CO1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N3O8S

>  <Major_Isotope_Mass>
429.120586

>  <ALogP>
-1.9321

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02524

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZIRCHXYMBFNFD-HNQUOIGGSA-N

>  <Precursor_SMILE>
C(=C/C=O)\C1=CC=CO1

>  <Precursor_InChI>
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+

>  <Precursor_InChIKey>
VZIRCHXYMBFNFD-HNQUOIGGSA-N

>  <Precursor_Major_Isotope_Mass>
122.0367

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkIMrsZ}zbTuUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Mst

>  <Molecule Name>
BTM02525

>  <Molecule Name 2>
BTM02525

>  <InChI>
InChI=1S/C13H24O7/c1-3-4-5-6-7(2)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)

>  <InChiKey>
GWVRRGKLVZDEDJ-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-3.2048

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02525

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CETWDUZRCINIHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
CETWDUZRCINIHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPzKIKUUUET@@ !Bu@^KA?A|mwsp__A|_g?p__A||Owp_@

>  <Molecule Name>
BTM02526

>  <Molecule Name 2>
BTM02526

>  <InChI>
InChI=1S/C7H16O4S/c1-3-4-5-6-7(2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

>  <InChiKey>
IPYWELFAZHBWIY-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O4S

>  <Major_Isotope_Mass>
196.07693

>  <ALogP>
-1.6089

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02526

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CETWDUZRCINIHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
CETWDUZRCINIHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ~wJxeUZuUUUTuTu@@@ !B_`CW?Hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?u{vH_Z`B@S|HgPb]@S~H_P

>  <Molecule Name>
BTM02527

>  <Molecule Name 2>
BTM02527

>  <InChI>
InChI=1S/C17H26O7/c1-9-3-5-11(6-4-9)10(2)7-8-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h3,11-15,17-20H,2,4-8H2,1H3,(H,21,22)

>  <InChiKey>
GORVOIYBLMPXOF-UHFFFAOYSA-N

>  <SMILES>
CC=1CCC(CC1)C(=C)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O7

>  <Major_Isotope_Mass>
342.167853

>  <ALogP>
-0.3374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02527

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGQKYMFFMFUSOZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1CCC(CC1)C(=C)CCO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,11-12H,2,4-8H2,1H3

>  <Precursor_InChIKey>
KGQKYMFFMFUSOZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 1.299 1.5 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0 CFG=2
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 10 8 CFG=1
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddarTtRVlyZjZjZaJ`@ !BxKTYww}^WHaCuw}^P}]B}w}^?Q\]LC?~O?x]LG}^

>  <Molecule Name>
BTM02528

>  <Molecule Name 2>
BTM02528

>  <InChI>
InChI=1S/C11H18O4S/c1-9-3-5-11(6-4-9)10(2)7-8-15-16(12,13)14/h3,11H,2,4-8H2,1H3,(H,12,13,14)

>  <InChiKey>
JBLDPYZLGIFQAI-UHFFFAOYSA-N

>  <SMILES>
CC=1CCC(CC1)C(=C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O4S

>  <Major_Isotope_Mass>
246.09258

>  <ALogP>
1.2585

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02528

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGQKYMFFMFUSOZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1CCC(CC1)C(=C)CCO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,11-12H,2,4-8H2,1H3

>  <Precursor_InChIKey>
KGQKYMFFMFUSOZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 20 2 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle@H@@HIrVk^R[efu~TRhiZjjjjZd@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_UCRcm?TN|BY

>  <Molecule Name>
BTM02529

>  <Molecule Name 2>
BTM02529

>  <InChI>
InChI=1S/C11H14O8/c12-6-7(13)9(10(15)16)19-11(8(6)14)18-4-5-2-1-3-17-5/h1-3,6-9,11-14H,4H2,(H,15,16)

>  <InChiKey>
YIWBJZZJISHYEZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(COC2OC(C(O)=O)C(C(C2O)O)O)OC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O8

>  <Major_Isotope_Mass>
274.068867

>  <ALogP>
-1.1514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02529

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CO)OC=C1

>  <Precursor_InChI>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

>  <Precursor_InChIKey>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
98.03677

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmtJ`HSBx@cIICeDiUZjZP@ !B@@f^ou~YzjBe{u~YST~{UC~NMwt

>  <Molecule Name>
BTM02530

>  <Molecule Name 2>
BTM02530

>  <InChI>
InChI=1S/C5H6O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,6,7,8)

>  <InChiKey>
ARHBKANMCICMIT-UHFFFAOYSA-N

>  <SMILES>
C1=C(COS(O)(=O)=O)OC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H6O5S

>  <Major_Isotope_Mass>
177.993594

>  <ALogP>
0.4445

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02530

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CO)OC=C1

>  <Precursor_InChI>
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

>  <Precursor_InChIKey>
XPFVYQJUAUNWIW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
98.03677

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkArJZIQSIZZIHiBTdkUUUTDDTp@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|usu~@E_|usuW?@

>  <Molecule Name>
BTM02531

>  <Molecule Name 2>
BTM02531

>  <InChI>
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3,5-7,11-14,16-19H,1,4H2,2H3,(H,20,21)

>  <InChiKey>
MQXZRKSWEMEXCG-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)CC=C)OC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O8

>  <Major_Isotope_Mass>
340.115818

>  <ALogP>
0.7443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02531

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)CC=C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <Precursor_InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpPP@cIIChhdbdhruAAEH@@ !BOrfUXGy?|GrwoWy?m{spo[^}m{wp_K^|m{vw_K^}

>  <Molecule Name>
BTM02532

>  <Molecule Name 2>
BTM02532

>  <InChI>
InChI=1S/C10H12O5S/c1-3-4-8-5-6-9(10(7-8)14-2)15-16(11,12)13/h3,5-7H,1,4H2,2H3,(H,11,12,13)

>  <InChiKey>
XWAZTQUZONPJEW-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)CC=C)OC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O5S

>  <Major_Isotope_Mass>
244.040544

>  <ALogP>
2.1537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02532

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)CC=C)OC

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <Precursor_InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9757 -1.5932 0.0 0
M  V30 22 C -6.1667 -2.9945 0.0 0
M  V30 23 C -8.3435 -1.7602 0.0 0
M  V30 24 C -7.6448 -2.3364 0.0 0
M  V30 25 C -7.1448 -3.2024 0.0 0
M  V30 26 C -8.4481 -2.7547 0.0 0
M  V30 27 C -9.0565 -1.059 0.0 0
M  V30 28 C -9.4471 -2.7987 0.0 0
M  V30 29 C -8.9095 -3.6419 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 9 11
M  V30 30 1 18 19
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`PN@@@DBNIMKLbfbTTrVfRrbbTLDTbRzFFfZjjjjjjjjjh@@ !BbGtH@ox?MsuHoPE?BOq~os_]RKvHo]^|?c|OOWx@ewpO_Gx@MwsWoWx@Mwpe@M]|_`@wo]|ie^@

>  <Molecule Name>
BTM02533

>  <Molecule Name 2>
BTM02533

>  <InChI>
InChI=1S/C22H36O7/c1-10-14-8-12(22(10,2)3)9-15(14)11-4-6-13(7-5-11)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h10-19,21,23-25H,4-9H2,1-3H3,(H,26,27)

>  <InChiKey>
NLFMEZMOQQUQCE-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2CC1CC2C3CCC(CC3)OC4OC(C(O)=O)C(C(C4O)O)O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H36O7

>  <Major_Isotope_Mass>
412.246103

>  <ALogP>
-2.2722

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02533

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCFHYANYPQEMPU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2CC1CC2C3CCC(CC3)O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3

>  <Precursor_InChIKey>
PCFHYANYPQEMPU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.5116 -1.5932 0.0 0
M  V30 14 C -2.7026 -2.9945 0.0 0
M  V30 15 C -4.8794 -1.7602 0.0 0
M  V30 16 C -4.1807 -2.3364 0.0 0
M  V30 17 C -3.6807 -3.2024 0.0 0
M  V30 18 C -4.984 -2.7547 0.0 0
M  V30 19 C -5.5924 -1.059 0.0 0
M  V30 20 C -5.983 -2.7987 0.0 0
M  V30 21 C -5.4454 -3.6419 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 10 11
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fj}@R@HHpP@QddatRVTTRade^BFJuUUUUUU@@@ !Bl{`t~C\}RGuW_@~}_`@W?O_|_`CW?E]}_`CW@jT@U?q~@M]}WrfUD@

>  <Molecule Name>
BTM02534

>  <Molecule Name 2>
BTM02534

>  <InChI>
InChI=1S/C16H28O4S/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(7-5-11)20-21(17,18)19/h10-15H,4-9H2,1-3H3,(H,17,18,19)

>  <InChiKey>
WBNRKIGXGUNVLR-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2CC1CC2C3CCC(CC3)OS(O)(=O)=O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O4S

>  <Major_Isotope_Mass>
316.17083

>  <ALogP>
-0.6763

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02534

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCFHYANYPQEMPU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2CC1CC2C3CCC(CC3)O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3

>  <Precursor_InChIKey>
PCFHYANYPQEMPU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ~peMUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bGwWoP

>  <Molecule Name>
BTM02535

>  <Molecule Name 2>
BTM02535

>  <InChI>
InChI=1S/C11H20O7/c1-5(2)3-4-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)

>  <InChiKey>
IOCZSWLOBRZGMY-UHFFFAOYSA-N

>  <SMILES>
C(COC1OC(C(O)=O)C(C(C1O)O)O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O7

>  <Major_Isotope_Mass>
264.120903

>  <ALogP>
-1.8085

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02535

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHTQWCKDNZKARW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)C(C)C

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
PHTQWCKDNZKARW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPyJKUU@@ !B|wbt^M]}bGwW@m]}upKW_Wx@

>  <Molecule Name>
BTM02536

>  <Molecule Name 2>
BTM02536

>  <InChI>
InChI=1S/C5H12O4S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

>  <InChiKey>
WUVFMWOVTWSINJ-UHFFFAOYSA-N

>  <SMILES>
C(COS(O)(=O)=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O4S

>  <Major_Isotope_Mass>
168.04563

>  <ALogP>
-0.2126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02536

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHTQWCKDNZKARW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)C(C)C

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
PHTQWCKDNZKARW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0 CHG=1
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctHbB@HB\dbbaVeSUU@@ !BbGwW_Wx@_c~H@m\B_c~H_]]}b@I~Op

>  <Molecule Name>
BTM02537

>  <Molecule Name 2>
BTM02537

>  <InChI>
InChI=1S/C10H21OS/c1-6-9(4)12(5)10(11)7-8(2)3/h8-9H,6-7H2,1-5H3/q+1

>  <InChiKey>
OJRGYYBKTCNADX-UHFFFAOYSA-N

>  <SMILES>
CC(C)CC(=O)[S+](C(C)CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H21OS

>  <Major_Isotope_Mass>
189.131311

>  <ALogP>
0.3507

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02537

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQAVHZCNCJTJJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CC(=O)SC(C)CC

>  <Precursor_InChI>
InChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3

>  <Precursor_InChIKey>
MQAVHZCNCJTJJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1078

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 2.598 2.25 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.3703 -0.1398 0.0 0
M  V30 22 C -0.1567 -2.2417 0.0 0
M  V30 23 C -2.374 -1.2546 0.0 0
M  V30 24 C -0.9067 1.2866 0.0 0
M  V30 25 C -2.374 0.9747 0.0 0
M  V30 26 C -1.624 -2.5536 0.0 0
M  V30 27 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 9 11
M  V30 28 2 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkIMrsZJ|theMfuUUUSUUUT``z@ !BBKtH_Gx?M{vHO_y?bOr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwqOcUF@R?`BMz\SW|X?TP

>  <Molecule Name>
BTM02538

>  <Molecule Name 2>
BTM02538

>  <InChI>
InChI=1S/C20H32O7/c1-5-12(7-9-13-8-6-11(2)20(13,3)4)10-26-19-16(23)14(21)15(22)17(27-19)18(24)25/h6-7,13-17,19,21-23H,5,8-10H2,1-4H3,(H,24,25)/b12-7+

>  <InChiKey>
FNXFFRWNSAPFDQ-KPKJPENVSA-N

>  <SMILES>
C(/C(=C/CC1C(C(=CC1)C)(C)C)/CC)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H32O7

>  <Major_Isotope_Mass>
384.214803

>  <ALogP>
0.1328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02538

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHQDWCKZXLWDNM-KPKJPENVSA-N

>  <Precursor_SMILE>
C(/C(=C/CC1C(C(=CC1)C)(C)C)/CC)O

>  <Precursor_InChI>
InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+

>  <Precursor_InChIKey>
KHQDWCKZXLWDNM-KPKJPENVSA-N

>  <Precursor_Major_Isotope_Mass>
208.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 2.598 2.25 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0 CFG=2
M  V30 13 C -1.3703 -0.1398 0.0 0
M  V30 14 C -0.1567 -2.2417 0.0 0
M  V30 15 C -2.374 -1.2546 0.0 0
M  V30 16 C -0.9067 1.2866 0.0 0
M  V30 17 C -2.374 0.9747 0.0 0
M  V30 18 C -1.624 -2.5536 0.0 0
M  V30 19 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddarbRtTbShkUMUUULMTPY@ !Bw{[A@JUopLZ_fZUogyeTvzUopLZ_fXuOvuS_CfBefY?W_To[

>  <Molecule Name>
BTM02539

>  <Molecule Name 2>
BTM02539

>  <InChI>
InChI=1S/C14H24O4S/c1-5-12(10-18-19(15,16)17)7-9-13-8-6-11(2)14(13,3)4/h6-7,13H,5,8-10H2,1-4H3,(H,15,16,17)/b12-7+

>  <InChiKey>
PSDVZDBOLUIBAP-KPKJPENVSA-N

>  <SMILES>
C(/C(=C/CC1C(C(=CC1)C)(C)C)/CC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O4S

>  <Major_Isotope_Mass>
288.13953

>  <ALogP>
1.7287

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02539

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHQDWCKZXLWDNM-KPKJPENVSA-N

>  <Precursor_SMILE>
C(/C(=C/CC1C(C(=CC1)C)(C)C)/CC)O

>  <Precursor_InChI>
InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+

>  <Precursor_InChIKey>
KHQDWCKZXLWDNM-KPKJPENVSA-N

>  <Precursor_Major_Isotope_Mass>
208.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 3.4641 0.5 0.0 0
M  V30 20 C 2.598 -2.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkYEMDhidmMIdUAJZjjjjjYj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}RaA~Ot@iPAZH_Wx?bGwWoP

>  <Molecule Name>
BTM02540

>  <Molecule Name 2>
BTM02540

>  <InChI>
InChI=1S/C17H28O7/c1-6-17(5,8-7-9(2)3)10(4)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h6-7,10-14,16,18-20H,1,8H2,2-5H3,(H,21,22)

>  <InChiKey>
BNLGIAFEGBUOKU-UHFFFAOYSA-N

>  <SMILES>
C=CC(C)(CC=C(C)C)C(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O7

>  <Major_Isotope_Mass>
344.183503

>  <ALogP>
0.753

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02540

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLWIAHOZUQCLJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(C)(CC=C(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7,10,12H,1,8H2,2-5H3

>  <Precursor_InChIKey>
VLWIAHOZUQCLJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 3.4641 0.5 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddatTfQTVjjfZ@@ !Bu@^KA?A|mwsp__A|_g~KNOA}uCcJXOA||Owp_Gy?

>  <Molecule Name>
BTM02541

>  <Molecule Name 2>
BTM02541

>  <InChI>
InChI=1S/C11H20O4S/c1-6-11(5,8-7-9(2)3)10(4)15-16(12,13)14/h6-7,10H,1,8H2,2-5H3,(H,12,13,14)

>  <InChiKey>
YGTOOCIPBUQBET-UHFFFAOYSA-N

>  <SMILES>
C=CC(C)(CC=C(C)C)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O4S

>  <Major_Isotope_Mass>
248.10823

>  <ALogP>
2.3489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02541

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLWIAHOZUQCLJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(C)(CC=C(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h6-7,10,12H,1,8H2,2-5H3

>  <Precursor_InChIKey>
VLWIAHOZUQCLJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.732 1.4999 0.0 0
M  V30 18 C 0.0 1.4999 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C 0.866 3.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 2 23 26
M  V30 26 1 9 11
M  V30 27 1 22 25
M  V30 28 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAp@@HIrVkIMrsZ}sJkbUT_YmUUUU@@@D@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}B@Hw_M]|_k}~@Gx@MstwOS]|_k|

>  <Molecule Name>
BTM02542

>  <Molecule Name 2>
BTM02542

>  <InChI>
InChI=1S/C19H20O7/c20-13-14(21)17(18(23)24)26-19(15(13)22)25-16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,19-22H,(H,23,24)

>  <InChiKey>
YNHMVICSVHKQRG-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2=CC=CC=C2)OC3OC(C(O)=O)C(C(C3O)O)O)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O7

>  <Major_Isotope_Mass>
360.120903

>  <ALogP>
1.193

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02542

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QILSFLSDHQAZET-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2=CC=CC=C2)O)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H

>  <Precursor_InChIKey>
QILSFLSDHQAZET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 1.732 1.4999 0.0 0
M  V30 10 C 0.0 1.4999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 2.5 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 0.866 3.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 1 14 17
M  V30 19 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdy@R@HHpP@QddatTTRRVlGtUjh@@@@@@ !BeR}_Ehb}_`A~Oxb}u{u~Oxc|u?q~Oxb}bKwWo]^}bOq~Op

>  <Molecule Name>
BTM02543

>  <Molecule Name 2>
BTM02543

>  <InChI>
InChI=1S/C13H12O4S/c14-18(15,16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,14,15,16)

>  <InChiKey>
VQJOEJKXVGIYQI-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2=CC=CC=C2)OS(O)(=O)=O)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O4S

>  <Major_Isotope_Mass>
264.04563

>  <ALogP>
2.7889

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02543

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QILSFLSDHQAZET-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2=CC=CC=C2)O)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H

>  <Precursor_InChIKey>
QILSFLSDHQAZET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -5.25 0.0 0
M  V30 2 C 9.0932 -4.5 0.0 0
M  V30 3 O 7.7942 -5.25 0.0 0
M  V30 4 C 9.0932 -3.0 0.0 0
M  V30 5 O 7.7942 -2.25 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 11.6913 0.0 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 9.0932 1.5 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 4.4461 -2.049 0.0 0
M  V30 17 C 5.9461 -2.049 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 C -3.8971 -3.0 0.0 0
M  V30 27 O -3.8971 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 9 11
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@H@@HIrVkKrJZIQSIZSEJIKHRncZjjjjjfjf`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwsgOSx@MrHwHcx@uwpwOP

>  <Molecule Name>
BTM02544

>  <Molecule Name 2>
BTM02544

>  <InChI>
InChI=1S/C19H30O8/c1-19(2,9-3-4-11-5-7-12(10-20)8-6-11)27-18-15(23)13(21)14(22)16(26-18)17(24)25/h5,10,12-16,18,21-23H,3-4,6-9H2,1-2H3,(H,24,25)

>  <InChiKey>
MUAPPWBNNCHFTJ-UHFFFAOYSA-N

>  <SMILES>
C1(CC=C(CC1)CCCC(C)(OC2OC(C(O)=O)C(C(C2O)O)O)C)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O8

>  <Major_Isotope_Mass>
386.194068

>  <ALogP>
-1.1654

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02544

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORMHZBNNECIKOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC=C(CC1)CCCC(C)(O)C)C=O

>  <Precursor_InChI>
InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3

>  <Precursor_InChIKey>
ORMHZBNNECIKOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 6.0621 -1.0 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 1.732 -1.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkYEMDhidmIdThaJZjjjjffjACL@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?snC\}MKc_r]]|MswW_C\}_`CW_@

>  <Molecule Name>
BTM02545

>  <Molecule Name 2>
BTM02545

>  <InChI>
InChI=1S/C17H28O7/c1-5-10(3)8-7-9-17(4,6-2)24-16-13(20)11(18)12(19)14(23-16)15(21)22/h6,8,11-14,16,18-20H,2,5,7,9H2,1,3-4H3,(H,21,22)/b10-8+

>  <InChiKey>
ZFEMJNFPKJAYBC-CSKARUKUSA-N

>  <SMILES>
C=CC(CC/C=C(/CC)\C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O7

>  <Major_Isotope_Mass>
344.183503

>  <ALogP>
0.4894

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02545

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRLBLPBPZSSIGH-CSKARUKUSA-N

>  <Precursor_SMILE>
C=CC(CC/C=C(/CC)\C)(O)C

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+

>  <Precursor_InChIKey>
KRLBLPBPZSSIGH-CSKARUKUSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.0728 3.0179 0.0 0
M  V30 5 C 8.0947 3.2064 0.0 0
M  V30 6 C 6.0569 2.009 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1965 2.5362 0.0 0
M  V30 9 C 6.0937 4.0177 0.0 0
M  V30 10 C 8.7792 3.9354 0.0 0
M  V30 11 C 7.1899 3.6321 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 7.3152 4.6243 0.0 0
M  V30 15 C 8.2974 4.8117 0.0 0
M  V30 16 C 9.5758 3.3308 0.0 0
M  V30 17 C 9.7011 4.3229 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 C 6.8334 5.5005 0.0 0
M  V30 22 C 8.4227 5.8038 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.5179 6.2295 0.0 0
M  V30 27 C 5.8413 5.6258 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 11 14
M  V30 37 1 14 15
M  V30 38 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\NH@ML`^Dfgod\P@cIEHeEMLiLhdYeBbhiXiYXyUMUUUUUSTuUSTuP@@ !B^MNOuQKpDk]{twnLtwa`QfBYc@BOu]X`nMNxSGcSK[]{cMBJ^xrPzi@eubBOu]X`[D\ZdGnL^xrOuX?UubBIGwnLubBOuP

>  <Molecule Name>
BTM02546

>  <Molecule Name 2>
BTM02546

>  <InChI>
InChI=1S/C25H41N3O7S/c1-13-5-7-16-23(2,3)17-9-25(13,16)10-18(29)24(17,4)36-12-15(21(33)27-11-20(31)32)28-19(30)8-6-14(26)22(34)35/h13-18,29H,5-12,26H2,1-4H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
RTWYXQLYVFSPER-UHFFFAOYSA-N

>  <SMILES>
CC1CCC2C13CC(C2(C)C)C(C(O)C3)(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.6148

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02546

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51692

>  <Precursor_SMILE>
CC1CCC2C13CC(C2(C)C)C4(OC4C3)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3

>  <Precursor_InChIKey>
HZRFVTRTTXBHSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.3122 2.1446 0.0 0
M  V30 8 C 7.7372 4.3625 0.0 0
M  V30 9 C 8.7939 3.0209 0.0 0
M  V30 10 C 6.1191 4.3625 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 7.4282 5.3136 0.0 0
M  V30 14 C 6.9282 3.7748 0.0 0
M  V30 15 C 6.4282 5.3136 0.0 0
M  V30 16 C 5.1191 4.3625 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 8.3417 5.7203 0.0 0
M  V30 21 C 7.5327 6.3081 0.0 0
M  V30 22 C 5.6191 5.9014 0.0 0
M  V30 23 C 4.8101 5.3136 0.0 0
M  V30 24 C 4.5314 3.5535 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 1 17 26
M  V30 26 1 19 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 10 14
M  V30 37 1 13 15
M  V30 38 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\NH@ED`VHagod\P@`haHQHaDcHrDRDcDaHpTQHRJbRpqrijjjjjjZjfjfij`@@ !BcGl_bRvwXD[S^GoSDk]{cKcSGxfJtFBYc@A~WyCjtw``umMx^MLmmy@e[D\ZdHkPGxfJtMMxtw`_bQ~IbmCUc}Mxbm@_bP

>  <Molecule Name>
BTM02547

>  <Molecule Name 2>
BTM02547

>  <InChI>
InChI=1S/C25H41N3O7S/c1-13-5-7-16-23(2,3)17-9-25(13,16)10-18(24(17,4)35)36-12-15(21(32)27-11-20(30)31)28-19(29)8-6-14(26)22(33)34/h13-18,35H,5-12,26H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
SVDZWVMSNVCSIV-UHFFFAOYSA-N

>  <SMILES>
CC1CCC2C13CC(C2(C)C)C(O)(C(C3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.6148

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02547

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51692

>  <Precursor_SMILE>
CC1CCC2C13CC(C2(C)C)C4(OC4C3)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3

>  <Precursor_InChIKey>
HZRFVTRTTXBHSE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 C 3.4641 2.5 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeAp@@HIrVkIMrsZ}kbTuUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}uwp

>  <Molecule Name>
BTM02548

>  <Molecule Name 2>
BTM02548

>  <InChI>
InChI=1S/C13H24O7/c1-3-5-6-7(4-2)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)

>  <InChiKey>
HCALKOSJAJJYFT-UHFFFAOYSA-N

>  <SMILES>
CCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O7

>  <Major_Isotope_Mass>
292.152203

>  <ALogP>
-3.2048

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02548

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZKSECIXORKHQS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
RZKSECIXORKHQS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctB`HSB@HrRPzIKKUUUET@@ !BeR}_Eha}_`A~Oxa}uwvH?M_|bGvH?@

>  <Molecule Name>
BTM02549

>  <Molecule Name 2>
BTM02549

>  <InChI>
InChI=1S/C7H16O4S/c1-3-5-6-7(4-2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

>  <InChiKey>
PEDMDDPAVNTCLH-UHFFFAOYSA-N

>  <SMILES>
CCCCC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O4S

>  <Major_Isotope_Mass>
196.07693

>  <ALogP>
-1.6089

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02549

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZKSECIXORKHQS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
RZKSECIXORKHQS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.1201

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkAR[efu{aJZjjjjZ@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}b@I~Op

>  <Molecule Name>
BTM02550

>  <Molecule Name 2>
BTM02550

>  <InChI>
InChI=1S/C10H16O8/c1-3(11)4(2)17-10-7(14)5(12)6(13)8(18-10)9(15)16/h4-8,10,12-14H,1-2H3,(H,15,16)

>  <InChiKey>
YRQJONRNJIUGGG-UHFFFAOYSA-N

>  <SMILES>
C(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O8

>  <Major_Isotope_Mass>
264.084517

>  <ALogP>
-2.4647

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02550

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(O)C(C)=O

>  <Precursor_InChI>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

>  <Precursor_InChIKey>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBD@cIIChhmUMET@@ !B|wbt^Ha}uwvH?Ha}_`A~Ox`B

>  <Molecule Name>
BTM02551

>  <Molecule Name 2>
BTM02551

>  <InChI>
InChI=1S/C4H8O5S/c1-3(5)4(2)9-10(6,7)8/h4H,1-2H3,(H,6,7,8)

>  <InChiKey>
HLWSCSIWORXMME-UHFFFAOYSA-N

>  <SMILES>
C(C)(OS(O)(=O)=O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H8O5S

>  <Major_Isotope_Mass>
168.009244

>  <ALogP>
-0.8688

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02551

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(O)C(C)=O

>  <Precursor_InChI>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

>  <Precursor_InChIKey>
ROWKJAVDOGWPAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 1.299 0.0 0.0 0
M  V30 4 O 5.1961 -0.7499 0.0 0
M  V30 5 C 3.8971 1.4999 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 O 2.598 2.2499 0.0 0
M  V30 9 C 5.1961 2.25 0.0 0
M  V30 10 O -1.3703 -0.1398 0.0 0
M  V30 11 C -0.1567 -2.2417 0.0 0
M  V30 12 C 7.7942 -0.7499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C -2.374 -1.2546 0.0 0
M  V30 16 C -1.624 -2.5536 0.0 0
M  V30 17 O 7.7942 -2.2499 0.0 0
M  V30 18 O 9.0932 0.0 0.0 0
M  V30 19 O 7.7942 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 9 13
M  V30 20 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAr@L\eXLT`BDieYfuYDYwjjjfjfi@@ !B[~jDUMmKf\A`iV?jaEQoza`lZj?[Ryg@f\BXDpA~qi}ozf?j

>  <Molecule Name>
BTM02552

>  <Molecule Name 2>
BTM02552

>  <InChI>
InChI=1S/C11H14O7S/c12-6-7(13)9(10(15)16)18-11(8(6)14)19-4-5-2-1-3-17-5/h1-3,6-9,11-14H,4H2,(H,15,16)

>  <InChiKey>
CSXUTIJASIAUDX-UHFFFAOYSA-N

>  <SMILES>
C=1OC(=CC1)CSC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O7S

>  <Major_Isotope_Mass>
290.046024

>  <ALogP>
-0.2793

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02552

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1OC(=CC1)CS

>  <Precursor_InChI>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

>  <Precursor_InChIKey>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.0139

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.4968 -1.4945 0.0 0
M  V30 8 C 11.3058 -0.0932 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.4749 -1.7024 0.0 0
M  V30 12 C 11.9749 -0.8364 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 2 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{qq@ANzrwjmfl@Q@HrQIJJIIPsYIQRqVjjfjfZjZfP@@ !B[~jDUMmKXJUoza`lZj?[Ryg@fAL@_f?j[~jDUIg@vtnYpF?jaES[RvBef\CFgv?jf\C[Rp

>  <Molecule Name>
BTM02553

>  <Molecule Name 2>
BTM02553

>  <InChI>
InChI=1S/C15H21N3O7S2/c16-10(15(23)24)3-4-12(19)18-11(14(22)17-6-13(20)21)8-27-26-7-9-2-1-5-25-9/h1-2,5,10-11H,3-4,6-8,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
WAAFJCFXGXOCPM-UHFFFAOYSA-N

>  <SMILES>
C=1OC(=CC1)CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21N3O7S2

>  <Major_Isotope_Mass>
419.082092

>  <ALogP>
-0.9945

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02553

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1OC(=CC1)CS

>  <Precursor_InChI>
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2

>  <Precursor_InChIKey>
ZFFTZDQKIXPDAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.0139

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 1.732 1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZ}nISUUUUST@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwsW_C\}

>  <Molecule Name>
BTM02554

>  <Molecule Name 2>
BTM02554

>  <InChI>
InChI=1S/C12H20O7/c1-3-5-6(4-2)18-12-9(15)7(13)8(14)10(19-12)11(16)17/h4,6-10,12-15H,2-3,5H2,1H3,(H,16,17)

>  <InChiKey>
ZMWVKCNFAZUBRW-UHFFFAOYSA-N

>  <SMILES>
C=CC(OC1OC(C(O)=O)C(C(C1O)O)O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O7

>  <Major_Isotope_Mass>
276.120903

>  <ALogP>
-1.9726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02554

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVOSSZSHBZQJOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(O)CCC

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

>  <Precursor_InChIKey>
BVOSSZSHBZQJOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPzIYZjZbj@@ !Bu@^KA?A|mwsp_Wy?|Grw?_C}|Gp

>  <Molecule Name>
BTM02555

>  <Molecule Name 2>
BTM02555

>  <InChI>
InChI=1S/C6H12O4S/c1-3-5-6(4-2)10-11(7,8)9/h4,6H,2-3,5H2,1H3,(H,7,8,9)

>  <InChiKey>
PSFMNHNNYQOZQC-UHFFFAOYSA-N

>  <SMILES>
C=CC(OS(O)(=O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O4S

>  <Major_Isotope_Mass>
180.04563

>  <ALogP>
-0.3767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02555

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVOSSZSHBZQJOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC(O)CCC

>  <Precursor_InChI>
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

>  <Precursor_InChIKey>
BVOSSZSHBZQJOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0888

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 O 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 O 1.732 -0.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AH@@HIrVkArdwKMkwkNISUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|Msu~@M]|Mst

>  <Molecule Name>
BTM02556

>  <Molecule Name 2>
BTM02556

>  <InChI>
InChI=1S/C14H26O9/c1-4-21-7(2)5-20-6-8(3)22-14-11(17)9(15)10(16)12(23-14)13(18)19/h7-12,14-17H,4-6H2,1-3H3,(H,18,19)

>  <InChiKey>
WVYZFEXNSUQZNM-UHFFFAOYSA-N

>  <SMILES>
CCOC(C)COCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O9

>  <Major_Isotope_Mass>
338.157682

>  <ALogP>
-2.0355

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02556

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWOZZTWBWQMEPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOC(C)COCC(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
QWOZZTWBWQMEPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\F`HSBGPBLddNbrTVVjjjh@@ !Bu@^KA?A|mwsp__A|_g?p__A||Gwp_Gy?|Gwp_@

>  <Molecule Name>
BTM02557

>  <Molecule Name 2>
BTM02557

>  <InChI>
InChI=1S/C8H18O6S/c1-4-13-7(2)5-12-6-8(3)14-15(9,10)11/h7-8H,4-6H2,1-3H3,(H,9,10,11)

>  <InChiKey>
BWSJZJNOEOMYEL-UHFFFAOYSA-N

>  <SMILES>
CCOC(C)COCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O6S

>  <Major_Isotope_Mass>
242.082409

>  <ALogP>
-0.4396

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02557

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWOZZTWBWQMEPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOC(C)COCC(C)O

>  <Precursor_InChI>
InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3

>  <Precursor_InChIKey>
QWOZZTWBWQMEPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1255

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9903 3.75 0.0 0
M  V30 3 O 11.6913 4.5 0.0 0
M  V30 4 C 12.9903 2.25 0.0 0
M  V30 5 O 11.6913 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9903 -2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 9.8432 1.299 0.0 0
M  V30 17 C 8.3432 1.299 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 3.8971 1.5 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 N 1.299 1.5 0.0 0
M  V30 25 N 0.0 -0.75 0.0 0
M  V30 26 C 0.0855 2.3816 0.0 0
M  V30 27 C 2.5125 2.3816 0.0 0
M  V30 28 C -0.1567 -2.2417 0.0 0
M  V30 29 C -1.3703 -0.1398 0.0 0
M  V30 30 C 0.549 3.8082 0.0 0
M  V30 31 C -1.3817 2.0698 0.0 0
M  V30 32 C 2.049 3.8082 0.0 0
M  V30 33 C -1.624 -2.5536 0.0 0
M  V30 34 C 0.8469 -3.3565 0.0 0
M  V30 35 C -2.374 -1.2546 0.0 0
M  V30 36 C -0.4546 4.9229 0.0 0
M  V30 37 C -2.3854 3.1845 0.0 0
M  V30 38 C -2.0875 -3.9802 0.0 0
M  V30 39 C 0.3833 -4.783 0.0 0
M  V30 40 C -1.9218 4.6111 0.0 0
M  V30 41 C -1.0838 -5.0949 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 2 29 35
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 2 36 40
M  V30 40 2 38 41
M  V30 41 1 9 11
M  V30 42 1 30 32
M  V30 43 1 33 35
M  V30 44 1 37 40
M  V30 45 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[TN@@Na`DBNIMKLbfbTTrVdqRbtTTTRbRrvDTn~AQIyYEZjjjjjjjj`PP@J`@@@ !Bgyfe[tnDzf@_f\oxiV?KaNi`Gyf_f\@fRxSjXH@IWc?@Ini`pB[jXES[pB[jXES[XNhSfHBNfY}~@Ha}KIcRcrpXbGvH?Hc|`CF@LXa}KA`

>  <Molecule Name>
BTM02558

>  <Molecule Name 2>
BTM02558

>  <InChI>
InChI=1S/C32H40N2O7/c1-20(9-8-16-32(2,3)41-31-28(37)26(35)27(36)29(40-31)30(38)39)19-25(33-17-14-21-10-4-6-12-23(21)33)34-18-15-22-11-5-7-13-24(22)34/h4-7,10-15,17-18,20,25-29,31,35-37H,8-9,16,19H2,1-3H3,(H,38,39)

>  <InChiKey>
KQYLBANFKXNHRG-UHFFFAOYSA-N

>  <SMILES>
CC(CCCC(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O)CC(N2C=CC3=CC=CC=C23)N4C=CC5=CC=CC=C45

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H40N2O7

>  <Major_Isotope_Mass>
564.283552

>  <ALogP>
3.1441

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02558

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YKLKFIPZNHLBMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCC(C)(C)O)CC(N1C=CC2=CC=CC=C12)N3C=CC4=CC=CC=C34

>  <Precursor_InChI>
InChI=1S/C26H32N2O/c1-20(9-8-16-26(2,3)29)19-25(27-17-14-21-10-4-6-12-23(21)27)28-18-15-22-11-5-7-13-24(22)28/h4-7,10-15,17-18,20,25,29H,8-9,16,19H2,1-3H3

>  <Precursor_InChIKey>
YKLKFIPZNHLBMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
388.2514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -5.5621 -2.866 0.0 0
M  V30 22 C -6.9282 -2.4999 0.0 0
M  V30 23 C -6.5621 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}kmBUEKUUUUUUUP@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJMCeR^|

>  <Molecule Name>
BTM02559

>  <Molecule Name 2>
BTM02559

>  <InChI>
InChI=1S/C16H28O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
DURUZMOBAPTRTJ-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)C(C)(C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.9701

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02559

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CCOQPGVQAWPUPE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
CCOQPGVQAWPUPE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.1471 -4.299 0.0 0
M  V30 14 C -5.1961 -3.7499 0.0 0
M  V30 15 C -4.6471 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzIKJRUVjjjj@@ !BMH^KAwA|M{pH_]B|_g~H?]C}_g?po[y?rj@@rP

>  <Molecule Name>
BTM02560

>  <Molecule Name 2>
BTM02560

>  <InChI>
InChI=1S/C10H20O4S/c1-10(2,3)8-4-6-9(7-5-8)14-15(11,12)13/h8-9H,4-7H2,1-3H3,(H,11,12,13)

>  <InChiKey>
DJMRDGFAUHRIOB-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)C(C)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.6258

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02560

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CCOQPGVQAWPUPE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)C(C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
CCOQPGVQAWPUPE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ded@b@B@eJeuZjj`@ !BbGwW_Wx@bOsW?Ha}uwvH?M_|

>  <Molecule Name>
BTM02561

>  <Molecule Name 2>
BTM02561

>  <InChI>
InChI=1S/C9H21S/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3/q+1

>  <InChiKey>
JOBJJBNPNCZOSY-UHFFFAOYSA-N

>  <SMILES>
CCCC[S+](CCCC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H21S

>  <Major_Isotope_Mass>
161.136397

>  <ALogP>
-0.9239

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02561

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTIRHQRTDBPHNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCSCCCC

>  <Precursor_InChI>
InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3

>  <Precursor_InChIKey>
HTIRHQRTDBPHNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.1129

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 12.9903 -0.75 0.0 0
M  V30 4 C 14.2894 1.5 0.0 0
M  V30 5 C 11.6913 0.0 0.0 0
M  V30 6 C 15.5884 2.25 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 N 16.8874 1.5 0.0 0
M  V30 10 C 15.5884 3.75 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 18.1865 2.25 0.0 0
M  V30 14 C 14.2894 4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 O 19.4855 1.4999 0.0 0
M  V30 17 C 18.1865 3.7499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 20.7846 2.2499 0.0 0
M  V30 20 O 16.8874 4.5 0.0 0
M  V30 21 C 19.4855 4.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 22.0836 1.4999 0.0 0
M  V30 24 C 20.7846 3.7499 0.0 0
M  V30 25 O 19.4855 6.0 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 O 22.0836 0.0 0.0 0
M  V30 28 O 23.3826 2.2499 0.0 0
M  V30 29 O 22.0836 4.4999 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 11 14
M  V30 33 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XXA@@A@DOLaemclbbTRbRVTrTRfRbuReaWSTEAQUUUTuTP@@ !Bo`BH@e_|RGuWw[y@b@I~Os\Be?qH_]]}w`BH@m_|_c}H_]]}bGwW_X`Bu?q~Owx?RGu~@M^}uwvH?Da}b@H

>  <Molecule Name>
BTM02562

>  <Molecule Name 2>
BTM02562

>  <InChI>
InChI=1S/C23H35NO8/c1-2-3-4-5-6-7-8-11-14-31-23(30)15-12-9-10-13-16(15)24-21-19(27)17(25)18(26)20(32-21)22(28)29/h9-10,12-13,17-21,24-27H,2-8,11,14H2,1H3,(H,28,29)

>  <InChiKey>
QBWURPUAALXYNM-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCCCCCCCCC)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H35NO8

>  <Major_Isotope_Mass>
453.236267

>  <ALogP>
-2.7658

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02562

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMXZJPNAJUDMAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCCCCCCCCC)C1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-8-11-14-20-17(19)15-12-9-10-13-16(15)18/h9-10,12-13H,2-8,11,14,18H2,1H3

>  <Precursor_InChIKey>
NMXZJPNAJUDMAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.2041

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 4.0 0.0 0
M  V30 2 C 0.866 3.0 0.0 0
M  V30 3 O 0.0 2.4999 0.0 0
M  V30 4 C 1.732 2.5 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 O 2.598 4.0 0.0 0
M  V30 9 C 3.4641 2.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 2.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 O 4.3301 0.0 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@h@@HIsQoAbgHiheELeCEMaRZjjjifj@@ !B_`BH?M_|uwu~@M\BbOsW@gx@uwu~@M_|_c?W@hb}uwu~@M]}_c?W@`

>  <Molecule Name>
BTM02563

>  <Molecule Name 2>
BTM02563

>  <InChI>
InChI=1S/C11H16O10/c1-19-10(17)3(11(18)20-2)7-5(13)4(12)6(14)8(21-7)9(15)16/h3-8,12-14H,1-2H3,(H,15,16)

>  <InChiKey>
IAWGFFMCGZFARW-UHFFFAOYSA-N

>  <SMILES>
C(C(C(OC)=O)C1OC(C(O)C(O)C1O)C(O)=O)(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O10

>  <Major_Isotope_Mass>
308.074347

>  <ALogP>
-2.2558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02563

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BEPAFCGSDWSTEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(OC)=O)(OC)=O

>  <Precursor_InChI>
InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3

>  <Precursor_InChIKey>
BEPAFCGSDWSTEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.0422

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.9999 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 1.4999 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 14.7224 0.9999 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 2 28 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\AH@AGKeMK@ie`XP@cIEDihieLiedheDeBX]}UUTttuTDpTL@@@ !Bu?rH?M^}_`BHo]\B_c~H@gx?_`CWoXb}u{vHo]_|_c~H?Gx?u{vHoXb}u?q~Oxc|b@I~O}^}u{u~@Hb}_c}~Oxc|

>  <Molecule Name>
BTM02564

>  <Molecule Name 2>
BTM02564

>  <InChI>
InChI=1S/C22H31N3O8S/c1-13(22(32)33-11-15-6-4-3-5-7-15)14(2)34-12-17(20(29)24-10-19(27)28)25-18(26)9-8-16(23)21(30)31/h3-7,13-14,16-17H,8-12,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
FTKJIYUXMCMAKQ-UHFFFAOYSA-N

>  <SMILES>
C=1(COC(C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)=O)C=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O8S

>  <Major_Isotope_Mass>
497.183186

>  <ALogP>
-0.7757

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02564

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QRGSTISKDZCDHV-XCVCLJGOSA-N

>  <Precursor_SMILE>
C=1(COC(/C(=C/C)/C)=O)C=CC=CC1

>  <Precursor_InChI>
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

>  <Precursor_InChIKey>
QRGSTISKDZCDHV-XCVCLJGOSA-N

>  <Precursor_Major_Isotope_Mass>
190.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 3.4641 -1.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAH@@HIrVkNCdTtRbfRtJTRVDijjjjZjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|_c|wOS\}uwpwOP

>  <Molecule Name>
BTM02565

>  <Molecule Name 2>
BTM02565

>  <InChI>
InChI=1S/C15H26O9/c1-3-5-6-8(4-2)22-7-9(16)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h8,10-13,15,17-19H,3-7H2,1-2H3,(H,20,21)

>  <InChiKey>
QOEYJUZPWNEJLX-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC)OCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O9

>  <Major_Isotope_Mass>
350.157682

>  <ALogP>
-3.4977

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02565

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIMHBQQZMDPFSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CC)OCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
HIMHBQQZMDPFSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1255

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 8.6602 -1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 N 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 10 9 CFG=1
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~`P@B@PpRSZvlkmTuUUPeP@ !B_c?W_Xa}b@JH_Wx?b@JH_X`BbGu~@H`BbOrH_X`B

>  <Molecule Name>
BTM02566

>  <Molecule Name 2>
BTM02566

>  <InChI>
InChI=1S/C11H21NO4/c1-3-5-6-9(4-2)16-8-10(13)12-7-11(14)15/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)

>  <InChiKey>
AYAICYDSTOQYLR-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC)OCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO4

>  <Major_Isotope_Mass>
231.147058

>  <ALogP>
-2.5321

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02566

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIMHBQQZMDPFSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CC)OCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H18O3/c1-3-5-6-8(4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

>  <Precursor_InChIKey>
HIMHBQQZMDPFSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1255

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 0.4999 -1.366 0.0 0
M  V30 23 C -0.866 -0.9999 0.0 0
M  V30 24 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkUR[efu}gVaJZjjjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_ONxMsttn@

>  <Molecule Name>
BTM02567

>  <Molecule Name 2>
BTM02567

>  <InChI>
InChI=1S/C16H30O8/c1-9(5-4-7-16(2,3)22)6-8-23-15-12(19)10(17)11(18)13(24-15)14(20)21/h9-13,15,17-19,22H,4-8H2,1-3H3,(H,20,21)

>  <InChiKey>
KNHCUFGAQRZLNF-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCC(C)(O)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O8

>  <Major_Isotope_Mass>
350.194068

>  <ALogP>
-1.891

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02567

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCC(C)(O)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

>  <Precursor_InChIKey>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 4.5 0.0 0
M  V30 2 C 12.9904 3.75 0.0 0
M  V30 3 O 11.6913 4.5 0.0 0
M  V30 4 C 12.9904 2.25 0.0 0
M  V30 5 O 11.6913 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 15.5884 2.25 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 12.9904 -0.75 0.0 0
M  V30 12 O 15.5884 -0.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.9904 -2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 9.8432 1.299 0.0 0
M  V30 17 C 8.3432 1.299 0.0 0
M  V30 18 C 6.4952 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 3.8971 1.5 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVk]rJZIQSIZSEJKBTuUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx@uwpwOP

>  <Molecule Name>
BTM02568

>  <Molecule Name 2>
BTM02568

>  <InChI>
InChI=1S/C16H30O8/c1-9(6-8-17)5-4-7-16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h9-13,15,17-20H,4-8H2,1-3H3,(H,21,22)

>  <InChiKey>
NBGPBFXMQUOXDE-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H30O8

>  <Major_Isotope_Mass>
350.194068

>  <ALogP>
-1.891

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02568

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCC(C)(O)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

>  <Precursor_InChIKey>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.4999 -1.366 0.0 0
M  V30 15 C -0.866 -0.9999 0.0 0
M  V30 16 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~AR@HHpRp@cIICdhleHmUUUUCe@@ !Bu@^KA?A|mwsp__A||Owp_Gy?|Owp_OA}u@_p_HlG

>  <Molecule Name>
BTM02569

>  <Molecule Name 2>
BTM02569

>  <InChI>
InChI=1S/C10H22O5S/c1-9(5-4-7-10(2,3)11)6-8-15-16(12,13)14/h9,11H,4-8H2,1-3H3,(H,12,13,14)

>  <InChiKey>
HLKKENSWWRAGDL-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCC(C)(O)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H22O5S

>  <Major_Isotope_Mass>
254.118795

>  <ALogP>
-0.2951

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02569

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(CCCC(C)(O)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

>  <Precursor_InChIKey>
FPCCDPXRNNVUOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.1619

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 2.598 3.0 0.0 0
M  V30 24 C 1.732 1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 1.732 2.5 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkIMrsZJrjxe]fuUUUUTDDT@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH`gy@rKuH@d`BRKu~`Lb}R@IH`d`B_hCHoP

>  <Molecule Name>
BTM02570

>  <Molecule Name 2>
BTM02570

>  <InChI>
InChI=1S/C20H30O7/c1-2-3-5-10-14(11-13-8-6-4-7-9-13)12-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h4,6-9,14-18,20-23H,2-3,5,10-12H2,1H3,(H,24,25)

>  <InChiKey>
QMWHRUKJFCOPJI-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)CC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O7

>  <Major_Isotope_Mass>
382.199153

>  <ALogP>
-0.9612

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02570

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGMOOAUESLSUKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CO)CC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3

>  <Precursor_InChIKey>
CGMOOAUESLSUKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 2.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 3.0 0.0 0
M  V30 16 C 1.732 1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.732 2.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddarbRbRRwhkUUPPQDFT@@ !BraA@JWx?upJHoWx?bKwWoX`BupJH_Wx@u{vH@h`BupI~@M^}

>  <Molecule Name>
BTM02571

>  <Molecule Name 2>
BTM02571

>  <InChI>
InChI=1S/C14H22O4S/c1-2-3-5-10-14(12-18-19(15,16)17)11-13-8-6-4-7-9-13/h4,6-9,14H,2-3,5,10-12H2,1H3,(H,15,16,17)

>  <InChiKey>
NXPYDSLAPYASMI-UHFFFAOYSA-N

>  <SMILES>
CCCCCC(COS(O)(=O)=O)CC1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22O4S

>  <Major_Isotope_Mass>
286.12388

>  <ALogP>
0.6347

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02571

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGMOOAUESLSUKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCC(CO)CC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C14H22O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,14-15H,2-3,5,10-12H2,1H3

>  <Precursor_InChIKey>
CGMOOAUESLSUKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
206.167

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 5.1961 1.5 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 4.3301 1.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAp@@HIrVkIMrsZ}k^lISUUUUUUST@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}_`CW_C\}uwpwOWx@

>  <Molecule Name>
BTM02572

>  <Molecule Name 2>
BTM02572

>  <InChI>
InChI=1S/C18H32O7/c1-5-12(9-11(4)8-6-7-10(2)3)24-18-15(21)13(19)14(20)16(25-18)17(22)23/h7,11-16,18-21H,5-6,8-9H2,1-4H3,(H,22,23)

>  <InChiKey>
BBCQVMQIWAALOT-UHFFFAOYSA-N

>  <SMILES>
CCC(CC(CCC=C(C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O7

>  <Major_Isotope_Mass>
360.214803

>  <ALogP>
0.0643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02572

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBQNRPVINYKRGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C12H24O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,11-13H,5-6,8-9H2,1-4H3

>  <Precursor_InChIKey>
YBQNRPVINYKRGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@R@HHpP@QddatRTvRbuUUTt@@ !B|wbt^M^}bKu~O}^}bKwW@h`Bu{u~@M\Bu{wW@m^}_`@

>  <Molecule Name>
BTM02573

>  <Molecule Name 2>
BTM02573

>  <InChI>
InChI=1S/C12H24O4S/c1-5-12(16-17(13,14)15)9-11(4)8-6-7-10(2)3/h7,11-12H,5-6,8-9H2,1-4H3,(H,13,14,15)

>  <InChiKey>
AGNVMPNLPVSETR-UHFFFAOYSA-N

>  <SMILES>
CCC(CC(CCC=C(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O4S

>  <Major_Isotope_Mass>
264.13953

>  <ALogP>
1.6602

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02573

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBQNRPVINYKRGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(CC(CCC=C(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C12H24O/c1-5-12(13)9-11(4)8-6-7-10(2)3/h7,11-13H,5-6,8-9H2,1-4H3

>  <Precursor_InChIKey>
YBQNRPVINYKRGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 2.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 2.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 7.7942 5.9999 0.0 0
M  V30 23 C 6.0621 6.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AH@M@cnIODemgo`@cIEHeEMLUDieLbhiXiYUTuUSSSUMSP@@ !BPBgs^wx@bKvUKu|Vu?rH@gx?b@Ks^yTPbKu_EkQxWqZH?ITP|wnUDGx@bKu_Ee|V|wos^yTPrb}_EiTP|wl

>  <Molecule Name>
BTM02574

>  <Molecule Name 2>
BTM02574

>  <InChI>
InChI=1S/C20H31N3O8S/c1-10(2)11-6-14(24)20(3,15(25)7-11)32-9-13(18(29)22-8-17(27)28)23-16(26)5-4-12(21)19(30)31/h11-14,24H,1,4-9,21H2,2-3H3,(H,22,29)(H,23,26)(H,27,28)(H,30,31)

>  <InChiKey>
RMWOHQKLOZIZEF-UHFFFAOYSA-N

>  <SMILES>
OC1C(C)(C(CC(C1)C(C)=C)=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N3O8S

>  <Major_Isotope_Mass>
473.183186

>  <ALogP>
-2.1478

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02574

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
171487

>  <Precursor_SMILE>
O1C2(C)C1CC(CC2=O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3

>  <Precursor_InChIKey>
YGMNGQDLUQECTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 12.4413 3.2009 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 13.1913 4.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 O 12.9903 6.75 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 C 7.7942 8.25 0.0 0
M  V30 20 C 6.4951 6.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AH@EHcfC@bemgo`@cIEDiDiidhXijdhiYIYUUUSTsMUMSP@@ !Bu{vHoWx?u?rH@d@Vu{wJK}^}bKu~@Gx?u?sW@h`Bu?rH?M^}_`A~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM02575

>  <Molecule Name 2>
BTM02575

>  <InChI>
InChI=1S/C20H31N3O8S/c1-10(2)11-6-14(24)20(3,31)15(7-11)32-9-13(18(28)22-8-17(26)27)23-16(25)5-4-12(21)19(29)30/h11-13,15,31H,1,4-9,21H2,2-3H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
CSVRAOZSXBSCKG-UHFFFAOYSA-N

>  <SMILES>
OC1(C)C(CC(CC1=O)C(C)=C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N3O8S

>  <Major_Isotope_Mass>
473.183186

>  <ALogP>
-2.1478

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02575

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
171487

>  <Precursor_SMILE>
O1C2(C)C1CC(CC2=O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3

>  <Precursor_InChIKey>
YGMNGQDLUQECTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0993

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.9999 0.0 0
M  V30 2 C 15.5884 1.4999 0.0 0
M  V30 3 O 15.5884 2.4999 0.0 0
M  V30 4 C 14.7224 0.9999 0.0 0
M  V30 5 O 13.8564 1.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 12.9903 0.9999 0.0 0
M  V30 8 O 15.5884 -0.5 0.0 0
M  V30 9 C 13.8564 -0.5 0.0 0
M  V30 10 O 12.1243 1.4999 0.0 0
M  V30 11 C 12.9903 0.0 0.0 0
M  V30 12 O 13.8564 -1.5 0.0 0
M  V30 13 C 11.2583 0.9999 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 C 10.3923 1.4999 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 O 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 0.9999 0.0 0
M  V30 19 C 10.3923 -0.5 0.0 0
M  V30 20 C 9.5262 2.9999 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.866 1.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\XI@@F`DBNIMK@albfbTTrVfbRJRfRRR`bbQSUUUTDDUMUMT@PWP !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|RKu~@E_|usuW?Gz@usuW?M\}U?sWOU_|usuW?G{_

>  <Molecule Name>
BTM02576

>  <Molecule Name 2>
BTM02576

>  <InChI>
InChI=1S/C24H35NO9/c1-14(2)8-6-4-5-7-9-18(26)25-13-15-10-11-16(17(12-15)32-3)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h6,8,10-12,14,19-22,24,27-29H,4-5,7,9,13H2,1-3H3,(H,25,26)(H,30,31)/b8-6+

>  <InChiKey>
PZBUXFYJDYWNLM-SOFGYWHQSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H35NO9

>  <Major_Isotope_Mass>
481.231182

>  <ALogP>
-0.1525

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02576

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC

>  <Precursor_InChI>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

>  <Precursor_InChIKey>
YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <Precursor_Major_Isotope_Mass>
305.199

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.9999 0.0 0
M  V30 2 O 12.4903 0.1339 0.0 0
M  V30 3 O 13.4903 1.866 0.0 0
M  V30 4 O 12.1243 1.4999 0.0 0
M  V30 5 O 13.8564 0.4999 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 10.3923 1.4999 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 O 10.3923 2.4999 0.0 0
M  V30 10 C 9.5262 0.9999 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 2.9999 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.866 1.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`r@GPQ````BLddNbbRJRfRRRbcKTDDUMUMPBEX !BmGos^}\Bb@KWoWx?u?rHo]^}u{vH@m_|u{wW@m^}_c?W@m^}u?sWo]\Bu{wW?M^}_`@

>  <Molecule Name>
BTM02577

>  <Molecule Name 2>
BTM02577

>  <InChI>
InChI=1S/C18H27NO6S/c1-14(2)8-6-4-5-7-9-18(20)19-13-15-10-11-16(17(12-15)24-3)25-26(21,22)23/h6,8,10-12,14H,4-5,7,9,13H2,1-3H3,(H,19,20)(H,21,22,23)/b8-6+

>  <InChiKey>
KHULPCPHMUUCBY-SOFGYWHQSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H27NO6S

>  <Major_Isotope_Mass>
385.155909

>  <ALogP>
1.2569

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02577

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC

>  <Precursor_InChI>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

>  <Precursor_InChIKey>
YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <Precursor_Major_Isotope_Mass>
305.199

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 9.2432 4.7141 0.0 0
M  V30 5 C 11.5413 4.7141 0.0 0
M  V30 6 C 9.0328 3.116 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 7.766 4.4537 0.0 0
M  V30 9 C 9.9932 6.0132 0.0 0
M  V30 10 C 13.0413 4.7141 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 9.7327 7.4904 0.0 0
M  V30 14 C 13.3018 6.1914 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 C 11.1423 8.0034 0.0 0
M  V30 19 C 13.8148 7.6009 0.0 0
M  V30 20 C 11.8923 6.7044 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6553 9.413 0.0 0
M  V30 25 C 12.4053 8.1139 0.0 0
M  V30 26 C 15.3091 7.4701 0.0 0
M  V30 27 C 14.6752 8.8296 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 18 20
M  V30 37 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\NH@E@`^OBgod\P@cIEHeEideDhidiBfhiYEedMUUUUSUMMUSTu@@@ !Bb@KW?ANXXNkRc}^}OwxlfHb}u?q~OvBeR@KWoXa}u{vH@`A~_`A~O}_|_c}~@Gx@@Gy~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM02578

>  <Molecule Name 2>
BTM02578

>  <InChI>
InChI=1S/C25H41N3O7S/c1-14-5-7-19(29)25(4,10-9-16-15(14)11-24(16,2)3)36-13-18(22(33)27-12-21(31)32)28-20(30)8-6-17(26)23(34)35/h15-19,29H,1,5-13,26H2,2-4H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
NOGRPJSNHKRMFG-UHFFFAOYSA-N

>  <SMILES>
OC1C(C)(CCC2C(C(CC1)=C)CC2(C)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.0579

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02578

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51586

>  <Precursor_SMILE>
O1C2(C)C1CCC(=C)C3C(CC2)C(C)(C)C3

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3

>  <Precursor_InChIKey>
NVEQFIOZRFFVFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 9.2432 4.7141 0.0 0
M  V30 5 C 11.5413 4.7141 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 7.8337 5.2272 0.0 0
M  V30 8 C 9.9932 6.0132 0.0 0
M  V30 9 C 8.0942 3.75 0.0 0
M  V30 10 C 13.0414 4.7141 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 9.7327 7.4904 0.0 0
M  V30 14 C 13.3018 6.1914 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 C 11.1423 8.0034 0.0 0
M  V30 19 C 14.6009 6.9414 0.0 0
M  V30 20 C 11.8923 6.7044 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9904 -0.75 0.0 0
M  V30 24 C 12.4413 8.7534 0.0 0
M  V30 25 C 13.1913 7.4544 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 C 13.502 9.8141 0.0 0
M  V30 29 C 12.0531 10.2023 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 18 20
M  V30 37 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\NH@E@`VOBgod\P@cIEDiDileDhieleLhYYEetMUUUUSSMUUSTu@@@ !B@Gz}bBsGKI`?_mJOXNkWoVBeoXb}uxb}bOp?_osWOwyH?Gx@RKv}u{vHo]\@_`A~Owx?_`A~_c~}bKvHo]\BbC}~o]^}b@

>  <Molecule Name>
BTM02579

>  <Molecule Name 2>
BTM02579

>  <InChI>
InChI=1S/C25H41N3O7S/c1-14-5-7-19(25(4,35)10-9-16-15(14)11-24(16,2)3)36-13-18(22(32)27-12-21(30)31)28-20(29)8-6-17(26)23(33)34/h15-19,35H,1,5-13,26H2,2-4H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
RKQJYNYANCFVGR-UHFFFAOYSA-N

>  <SMILES>
OC1(C)C(CCC(=C)C2C(CC1)C(C)(C)C2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-1.0579

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02579

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51586

>  <Precursor_SMILE>
O1C2(C)C1CCC(=C)C3C(CC2)C(C)(C)C3

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3

>  <Precursor_InChIKey>
NVEQFIOZRFFVFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -0.9135 -0.0932 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C 0.8736 -1.7024 0.0 0
M  V30 21 C 0.2044 -2.4455 0.0 0
M  V30 22 C -1.5826 -0.8364 0.0 0
M  V30 23 C -2.2814 -0.2602 0.0 0
M  V30 24 C -2.3859 -1.2547 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 9 11
M  V30 25 1 19 22
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZ~sSHeIjwkUUUUMUUU@`y@ !BJHI~HBa]_a~hPl`}?bCHWWx_jDJh`a_]JEu~Gq_]EtI~Gq_]}@RsAG|VE}u~Gp

>  <Molecule Name>
BTM02580

>  <Molecule Name 2>
BTM02580

>  <InChI>
InChI=1S/C17H26O7/c1-17(2)9-4-3-8(7-9)10(17)5-6-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5,8-9,11-14,16,18-20H,3-4,6-7H2,1-2H3,(H,21,22)/b10-5-

>  <InChiKey>
PQQYWXLDESYDQK-YHYXMXQVSA-N

>  <SMILES>
C(/C=C\1/C2CCC(C1(C)C)C2)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O7

>  <Major_Isotope_Mass>
342.167853

>  <ALogP>
-0.9456

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02580

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGDHOHFQJJATNG-YHYXMXQVSA-N

>  <Precursor_SMILE>
C(/C=C\1/C2CCC(C1(C)C)C2)O

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5,8-9,12H,3-4,6-7H2,1-2H3/b10-5-

>  <Precursor_InChIKey>
JGDHOHFQJJATNG-YHYXMXQVSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.4999 0.0 0
M  V30 2 O 0.732 2.5 0.0 0
M  V30 3 O 2.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.4999 0.0 0
M  V30 6 C 0.866 0.9999 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C -0.9135 -0.0932 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0
M  V30 11 C -1.5826 -0.8364 0.0 0
M  V30 12 C -0.6045 0.8577 0.0 0
M  V30 13 C -1.5826 0.6498 0.0 0
M  V30 14 C -1.0826 -1.7024 0.0 0
M  V30 15 C -0.933 -2.5956 0.0 0
M  V30 16 C -1.8465 -2.1889 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 14
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddarTTbbUYwejfjjjAAb@ !B[|getGx_JHHWwWx_E}tWPgx_E}wtAKLD_qXWwWx_

>  <Molecule Name>
BTM02581

>  <Molecule Name 2>
BTM02581

>  <InChI>
InChI=1S/C11H18O4S/c1-11(2)9-4-3-8(7-9)10(11)5-6-15-16(12,13)14/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,13,14)/b10-5-

>  <InChiKey>
VDMYBVVILRMWRF-YHYXMXQVSA-N

>  <SMILES>
C(/C=C\1/C2CCC(C1(C)C)C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O4S

>  <Major_Isotope_Mass>
246.09258

>  <ALogP>
0.6503

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02581

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGDHOHFQJJATNG-YHYXMXQVSA-N

>  <Precursor_SMILE>
C(/C=C\1/C2CCC(C1(C)C)C2)O

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(7-9)10(11)5-6-12/h5,8-9,12H,3-4,6-7H2,1-2H3/b10-5-

>  <Precursor_InChIKey>
JGDHOHFQJJATNG-YHYXMXQVSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 N 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 O 11.2583 -2.0 0.0 0
M  V30 12 N 9.5262 -2.0 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 O 5.1961 -0.5 0.0 0
M  V30 15 O 12.1243 -1.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 C 9.5262 -3.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 8.6602 -3.5 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 7.7942 -3.0 0.0 0
M  V30 24 O 8.6602 -4.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 N 14.7224 1.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 16.4544 0.0 0.0 0
M  V30 30 O 15.5884 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lAH@JMIeCKGFnck`@cIDeEDhiimddheChcUUTsMUTuTu@@@ !Bb@KW@ha}uwvH@gx?upI~Oxa}uwvH_Wx@uwu~Ox`B_c?W@ha}bGwW_X`Bb@I~O}\B_`BH_]]}_c~H@m\Buwt

>  <Molecule Name>
BTM02582

>  <Molecule Name 2>
BTM02582

>  <InChI>
InChI=1S/C20H35N3O8S/c1-3-4-5-6-9-31-20(30)13(2)11-32-12-15(18(27)22-10-17(25)26)23-16(24)8-7-14(21)19(28)29/h13-15H,3-12,21H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
RCJCXRSIFMZLKZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCOC(=O)C(C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O8S

>  <Major_Isotope_Mass>
477.214486

>  <ALogP>
-3.5399

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02582

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNCPIMCVTKXXOY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCOC(=O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h2,4-8H2,1,3H3

>  <Precursor_InChIKey>
LNCPIMCVTKXXOY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 3.4641 -3.5 0.0 0
M  V30 16 O 0.0 -1.4999 0.0 0
M  V30 17 C 0.866 -2.9999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 O 1.732 -3.4999 0.0 0
M  V30 20 C 0.0 -3.4999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 O 0.0 -4.4999 0.0 0
M  V30 24 O -1.732 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 11 15
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HEyK^cgdTRbTRbUfTTrbT{MVhJBhjjih`@@ !B_c~H_]^}b@KW?Gx?bGu~@M^}u{vH@gx?u?q~O{^}_hCW?Hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM02583

>  <Molecule Name 2>
BTM02583

>  <InChI>
InChI=1S/C17H22O9/c1-8(2)7-24-16(23)9-5-3-4-6-10(9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h3-6,8,11-14,17-20H,7H2,1-2H3,(H,21,22)

>  <InChiKey>
IGUSMWZXJAUCST-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)OCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
0.1073

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02583

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PTXDBYSCVQQBNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=CC=C1O)OCC(C)C

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

>  <Precursor_InChIKey>
PTXDBYSCVQQBNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dax@b@B@eJevje@@ !B|Grw_Gy?|Ovw?_A|mwp

>  <Molecule Name>
BTM02584

>  <Molecule Name 2>
BTM02584

>  <InChI>
InChI=1S/C7H13S/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3/q+1

>  <InChiKey>
URHSFVFOYVRYCD-UHFFFAOYSA-N

>  <SMILES>
[S+](CC=C)(CC=C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H13S

>  <Major_Isotope_Mass>
129.073796

>  <ALogP>
1.5405

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02584

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBJVUCKUDDKUJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CC=C)CC=C

>  <Precursor_InChI>
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

>  <Precursor_InChIKey>
UBJVUCKUDDKUJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.0503

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 -1.0 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkYEMDhidmIdThISUUUUTuU@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOq_Eha}UR?s^wx?bGu~Oxa}u{t

>  <Molecule Name>
BTM02585

>  <Molecule Name 2>
BTM02585

>  <InChI>
InChI=1S/C16H28O7/c1-5-16(4,8-6-7-9(2)3)23-15-12(19)10(17)11(18)13(22-15)14(20)21/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)

>  <InChiKey>
MXBADOMOACQMSZ-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.4468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02585

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUDWWFNDSJRYRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)(O)C=C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3

>  <Precursor_InChIKey>
IUDWWFNDSJRYRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 6.0621 0.9999 0.0 0
M  V30 10 C 5.1961 2.4999 0.0 0
M  V30 11 C 3.4641 2.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 O 7.7942 0.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 C 8.6602 1.4999 0.0 0
M  V30 20 O 6.0621 2.9999 0.0 0
M  V30 21 C 7.7942 2.9999 0.0 0
M  V30 22 C 9.5262 0.9999 0.0 0
M  V30 23 C 8.6602 2.4999 0.0 0
M  V30 24 O 7.7942 3.9999 0.0 0
M  V30 25 O 9.5262 0.0 0.0 0
M  V30 26 O 10.3923 1.4999 0.0 0
M  V30 27 O 9.5262 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 11 14
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAH@@HDGOQsWdTRbTRRtTjbfTRkEZuAPTUUUSQ@@@ !B_c~H_]^}bOsW?Gx?bGu~@M^}u{vH@m_|_c~H_Wx@m{u~`M\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM02586

>  <Molecule Name 2>
BTM02586

>  <InChI>
InChI=1S/C18H24O9/c1-9(2)7-8-25-17(24)10-5-3-4-6-11(10)26-18-14(21)12(19)13(20)15(27-18)16(22)23/h3-6,9,12-15,18-21H,7-8H2,1-2H3,(H,22,23)

>  <InChiKey>
BZHYPZIOKCMAJP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O9

>  <Major_Isotope_Mass>
384.142032

>  <ALogP>
-0.1807

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02586

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMGCQNGBLMMXEW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OCCC(C)C

>  <Precursor_InChI>
InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

>  <Precursor_InChIKey>
PMGCQNGBLMMXEW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 1.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foopJ@ANvkU`sW]x@cIEDihieLiedheCKJjjfffjjfi`@@ !Bb@KW@ha}_`CW_Xc|_c?W?Gx?_`BH_]]}bGwW_X`B_c?W@gx?bGwW_]]}b@I~O}\BupI~Owx@uwu~O}_|

>  <Molecule Name>
BTM02587

>  <Molecule Name 2>
BTM02587

>  <InChI>
InChI=1S/C19H33N3O8S/c1-10(2)8-30-19(29)11(3)12(4)31-9-14(17(26)21-7-16(24)25)22-15(23)6-5-13(20)18(27)28/h10-14H,5-9,20H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
DNAWMBRABHQWMK-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)(OCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H33N3O8S

>  <Major_Isotope_Mass>
463.198836

>  <ALogP>
-1.877

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02587

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDEGQMQKHFPBEW-VMPITWQZSA-N

>  <Precursor_SMILE>
C(/C(=C/C)/C)(OCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5+

>  <Precursor_InChIKey>
XDEGQMQKHFPBEW-VMPITWQZSA-N

>  <Precursor_Major_Isotope_Mass>
156.115

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -3.4999 0.0 0
M  V30 2 C 4.3301 -2.9999 0.0 0
M  V30 3 O 3.4641 -3.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 6.0621 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 -1.9999 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -2.9999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C 1.732 -3.5 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 1 22 25
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@H@@HIrVkIR[efu{fWg\RjcWmjjjjhF@@B@@@ !B_c~Ho]^}u?q~w{^}bKwW_]_|_m}~Owx@uwvH?M_|bGu~@Gx@u{vH@hc|u?q~Owx@u{wWoWx?

>  <Molecule Name>
BTM02588

>  <Molecule Name 2>
BTM02588

>  <InChI>
InChI=1S/C20H20O8/c21-13(11-7-3-1-4-8-11)17(12-9-5-2-6-10-12)27-20-16(24)14(22)15(23)18(28-20)19(25)26/h1-10,14-18,20,22-24H,(H,25,26)

>  <InChiKey>
KDCARKQXIQRHPZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O8

>  <Major_Isotope_Mass>
388.115818

>  <ALogP>
0.9721

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02588

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O

>  <Precursor_InChI>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

>  <Precursor_InChIKey>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 -1.9999 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 C 2.598 -3.0 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 14 17
M  V30 21 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAR@HHpQP@cIIChhhehlmXJ\kUPL@@@PiP@ !BJT@Prc}~@m^}bC}~?Hb}bKwWoX`@_c}~OwxBupJHo]\@_`A~@h`

>  <Molecule Name>
BTM02589

>  <Molecule Name 2>
BTM02589

>  <InChI>
InChI=1S/C14H12O5S/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12/h1-10,14H,(H,16,17,18)

>  <InChiKey>
WERSDNPOIDKUHA-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O5S

>  <Major_Isotope_Mass>
292.040544

>  <ALogP>
2.568

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02589

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O

>  <Precursor_InChI>
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

>  <Precursor_InChIKey>
ISAOCJYIOMOJEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0837

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -2.1855 -0.1021 0.0 0
M  V30 19 C -0.7653 0.8956 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0
M  V30 21 C -2.5851 -0.2282 0.0 0
M  V30 22 C -2.6896 -1.2228 0.0 0
M  V30 23 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 17 20
M  V30 25 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}tlbTGNVmUUUUUUUP@@ !BjsHkc_yXEMHkLgzXJxw~fNSRJsJkLnPM?e`TtgyGpd_dcWyXEHt@J@@W_d\

>  <Molecule Name>
BTM02590

>  <Molecule Name 2>
BTM02590

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
NTOYHCBJHFKMNC-UHFFFAOYSA-N

>  <SMILES>
C1C(C2(C(C1CC2)(C)C)C)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.7015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02590

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(C2(C(C1CC2)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -2.1855 -0.1021 0.0 0
M  V30 11 C -0.7653 0.8956 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 C -2.5851 -0.2282 0.0 0
M  V30 14 C -2.6896 -1.2228 0.0 0
M  V30 15 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 9 12
M  V30 16 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTbTPmZ\mUUUU@@@ !Bxgtm_VpjXrilEVpj_dnrRvpU_eQlEP@h@A]~Rp

>  <Molecule Name>
BTM02591

>  <Molecule Name 2>
BTM02591

>  <InChI>
InChI=1S/C10H18O4S/c1-9(2)7-4-5-10(9,3)8(6-7)14-15(11,12)13/h7-8H,4-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
RKXQQUHNCREIFU-UHFFFAOYSA-N

>  <SMILES>
C1C(C2(C(C1CC2)(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
0.8944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02591

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(C2(C(C1CC2)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
DTGKSKDOIYIVQL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~jjbTuUUUUUTp@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02592

>  <Molecule Name 2>
BTM02592

>  <InChI>
InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2,11-14,16-19H,1,3-10H2,(H,20,21)

>  <InChiKey>
MDUGOEXMVOEOJQ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCC=C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-2.8583

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02592

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGFSQVPRCWJZQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCC=C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2

>  <Precursor_InChIKey>
QGFSQVPRCWJZQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 O 10.0262 -0.866 0.0 0
M  V30 3 O 9.0262 0.866 0.0 0
M  V30 4 O 8.6602 -0.5 0.0 0
M  V30 5 O 10.3923 0.4999 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyIIIIZjjjP@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xp

>  <Molecule Name>
BTM02593

>  <Molecule Name 2>
BTM02593

>  <InChI>
InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2H,1,3-10H2,(H,11,12,13)

>  <InChiKey>
PQZZENBCMNUWIT-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCC=C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
-1.2624

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02593

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGFSQVPRCWJZQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCC=C)O

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2

>  <Precursor_InChIKey>
QGFSQVPRCWJZQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 8.6602 2.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 O 7.7942 2.9999 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 11.2583 0.9999 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 O 9.5262 3.9999 0.0 0
M  V30 26 O 11.2583 0.0 0.0 0
M  V30 27 O 12.1243 1.4999 0.0 0
M  V30 28 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAH@@HE{HykvdrrrkmkK_JkEzuAPLUUUTtPHJ` !B_`CW?H`Bu{vH_Wx@u?q~Ox`Bb@KWoXa}_`CW?O@B_m?WoXb}uwwp_]_|b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM02594

>  <Molecule Name 2>
BTM02594

>  <InChI>
InChI=1S/C19H24O9/c1-2-3-4-7-10-26-18(25)11-8-5-6-9-12(11)27-19-15(22)13(20)14(21)16(28-19)17(23)24/h4-9,13-16,19-22H,2-3,10H2,1H3,(H,23,24)/b7-4+

>  <InChiKey>
BTYGYBIEQSHAJV-QPJJXVBHSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OC/C=C/CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O9

>  <Major_Isotope_Mass>
396.142032

>  <ALogP>
0.0211

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02594

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLWPCXLFHSLSMZ-QPJJXVBHSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OC/C=C/CCC

>  <Precursor_InChI>
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h4-9,14H,2-3,10H2,1H3/b7-4+

>  <Precursor_InChIKey>
DLWPCXLFHSLSMZ-QPJJXVBHSA-N

>  <Precursor_Major_Isotope_Mass>
220.1099

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 22 C -5.1961 -3.4999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rBTgKUUUUUUMP@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGvH_X`B_c|

>  <Molecule Name>
BTM02595

>  <Molecule Name 2>
BTM02595

>  <InChI>
InChI=1S/C16H26O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h8-14,16-19H,1,4-6H2,2-3H3,(H,20,21)

>  <InChiKey>
ORGNDHQXPIFSRM-UHFFFAOYSA-N

>  <SMILES>
CC1CCC(CC1OC2OC(C(O)=O)C(C(C2O)O)O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.4074

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02595

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRCZYMFUWVJCLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC(CC1O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
KRCZYMFUWVJCLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJI[Q]VjjjZ@@ !BDITiWpJHOwx@_osW@h`@_kwW@GxBb@JHoX`@_`

>  <Molecule Name>
BTM02596

>  <Molecule Name 2>
BTM02596

>  <InChI>
InChI=1S/C10H18O4S/c1-7(2)9-5-4-8(3)10(6-9)14-15(11,12)13/h8-10H,1,4-6H2,2-3H3,(H,11,12,13)

>  <InChiKey>
KSXHJWQQHFFXHD-UHFFFAOYSA-N

>  <SMILES>
CC1CCC(CC1OS(O)(=O)=O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O4S

>  <Major_Isotope_Mass>
234.09258

>  <ALogP>
1.1885

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02596

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRCZYMFUWVJCLI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC(CC1O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3

>  <Precursor_InChIKey>
KRCZYMFUWVJCLI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 2.598 -1.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAp@@HIrVkIMrsZJISUUUUUT@@ !B_`CW@hc|bKu~`O@Bu?rH?Hb}_hA~@Gx?bOrH_Wx?b@JH_Xb}

>  <Molecule Name>
BTM02597

>  <Molecule Name 2>
BTM02597

>  <InChI>
InChI=1S/C12H22O7/c1-3-6(4-2)5-18-12-9(15)7(13)8(14)10(19-12)11(16)17/h6-10,12-15H,3-5H2,1-2H3,(H,16,17)

>  <InChiKey>
OXLPUEXXCPLCQW-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)CC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O7

>  <Major_Isotope_Mass>
278.136553

>  <ALogP>
-2.8729

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02597

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZYRSLHNPKPEFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC)CC)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
TZYRSLHNPKPEFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTB`HSB@HrRPyQIZjj@@ !BmGos^x`BupJH_Xc|bGu~@Hc|bOp

>  <Molecule Name>
BTM02598

>  <Molecule Name 2>
BTM02598

>  <InChI>
InChI=1S/C6H14O4S/c1-3-6(4-2)5-10-11(7,8)9/h6H,3-5H2,1-2H3,(H,7,8,9)

>  <InChiKey>
SNVVQVSGSWDBQV-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)CC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O4S

>  <Major_Isotope_Mass>
182.06128

>  <ALogP>
-1.277

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02598

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZYRSLHNPKPEFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC)CC)O

>  <Precursor_InChI>
InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3

>  <Precursor_InChIKey>
TZYRSLHNPKPEFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.1044

>  <Dataset Name>
Eurocosmetics_1_1000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 1.848 -2.049 0.0 0
M  V30 18 C 3.348 -2.049 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkYEMDhidmiDXdhIS^mUUUUU@AP@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}l?at~D`BRKv~PDc|ROq~`Db}

>  <Molecule Name>
BTM02599

>  <Molecule Name 2>
BTM02599

>  <InChI>
InChI=1S/C18H26O7/c1-10-5-4-6-11(7-10)8-18(2,3)9-24-17-14(21)12(19)13(20)15(25-17)16(22)23/h4-7,12-15,17,19-21H,8-9H2,1-3H3,(H,22,23)

>  <InChiKey>
XEZMRLTWCHPOGE-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=C(C1)CC(COC2OC(C(O)=O)C(C(C2O)O)O)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
1.4374

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02599

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FYMOBFDUZIDKMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1)CC(CO)(C)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3

>  <Precursor_InChIKey>
FYMOBFDUZIDKMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 1.848 -2.049 0.0 0
M  V30 10 C 3.348 -2.049 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@R@HHpP@QddardQbRcoKUUP@P@@ !BKthVPGwW@Gx?_gwWOwxPURe__]\?_osWo]^}u?sWOwx

>  <Molecule Name>
BTM02600

>  <Molecule Name 2>
BTM02600

>  <InChI>
InChI=1S/C12H18O4S/c1-10-5-4-6-11(7-10)8-12(2,3)9-16-17(13,14)15/h4-7H,8-9H2,1-3H3,(H,13,14,15)

>  <InChiKey>
MOMXYXNLFYXOOJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=C(C1)CC(COS(O)(=O)=O)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O4S

>  <Major_Isotope_Mass>
258.09258

>  <ALogP>
3.0333

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02600

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FYMOBFDUZIDKMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1)CC(CO)(C)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3

>  <Precursor_InChIKey>
FYMOBFDUZIDKMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 17.3205 -0.5 0.0 0
M  V30 2 C 16.4544 0.0 0.0 0
M  V30 3 O 16.4544 0.9999 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 O 14.7224 0.0 0.0 0
M  V30 6 C 15.5884 -1.4999 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 16.4544 -1.9999 0.0 0
M  V30 9 C 14.7224 -1.9999 0.0 0
M  V30 10 O 12.9903 0.0 0.0 0
M  V30 11 C 13.8564 -1.4999 0.0 0
M  V30 12 O 14.7224 -3.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 O 12.9903 -1.9999 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 N 10.3923 -0.5 0.0 0 CHG=1
M  V30 17 C 9.5262 -0.9999 0.0 0
M  V30 18 C 10.3923 -1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 9.5262 -1.9999 0.0 0
M  V30 21 C 11.2583 -2.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 8.6602 -2.4999 0.0 0
M  V30 24 C 10.3923 -2.4999 0.0 0
M  V30 25 O 11.2583 -3.0 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 8.6602 -3.4999 0.0 0
M  V30 28 C 10.3923 -3.5 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 9.5262 -3.9999 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 39 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^XA@HO@DBNIMKAoIR[efu}iUeW_UUDTvnZjjjjjjB`bjjh@@@ !BRGw~Oxc|o`AH_Pc|?c|H@gx@RGuH?]_|bOq~@M_|mGasnM^}PBeJDM_|rj~t^GNxu{u@JT@iu?rt^M^}u?sWo]_|u{wW?M^}u?p

>  <Molecule Name>
BTM02601

>  <Molecule Name 2>
BTM02601

>  <InChI>
InChI=1S/C29H49NO8/c1-2-3-4-5-6-7-8-9-10-14-17-30(18-20-31,22-23-15-12-11-13-16-23)19-21-37-29-26(34)24(32)25(33)27(38-29)28(35)36/h11-13,15-16,24-27,29,31-34H,2-10,14,17-22H2,1H3/p+1

>  <InChiKey>
WQTRIGPQTPEKKY-UHFFFAOYSA-O

>  <SMILES>
O(CC[N+](CCCCCCCCCCCC)(CCO)CC1=CC=CC=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H50NO8

>  <Major_Isotope_Mass>
540.353643

>  <ALogP>
-5.0941

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02601

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTAFSOGRDASALR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC[N+](CCCCCCCCCCCC)(CCO)CC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1

>  <Precursor_InChIKey>
BTAFSOGRDASALR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
364.3215

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.7846 -0.75 0.0 0
M  V30 2 O 20.0346 -2.049 0.0 0
M  V30 3 O 21.5346 0.549 0.0 0
M  V30 4 O 19.4855 0.0 0.0 0
M  V30 5 O 22.0836 -1.4999 0.0 0
M  V30 6 C 18.1865 -0.75 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 N 15.5884 -0.75 0.0 0 CHG=1 CFG=1
M  V30 9 C 14.2894 -1.4999 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 14.2894 -3.0 0.0 0
M  V30 13 C 16.8874 -3.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 12.9903 -3.7499 0.0 0
M  V30 16 C 15.5884 -3.75 0.0 0
M  V30 17 O 16.8874 -4.5 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 12.9903 -5.25 0.0 0
M  V30 20 C 15.5884 -5.25 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 14.2894 -6.0 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9 CFG=3
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoaRDNPQ``PAGIrRPyJQIJIIY[IIIYjmUUUAPQUUQCa@@ !BPBe~O|hPWre@ElhP|wcW@oM{b@I~@E|VbKwW@h`B|wnH@gx@_`BHoX`BbOrHoX`BbKvH@hb}b@JHoP

>  <Molecule Name>
BTM02602

>  <Molecule Name 2>
BTM02602

>  <InChI>
InChI=1S/C23H41NO5S/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-29-30(26,27)28)22-23-15-12-11-13-16-23/h11-13,15-16,25H,2-10,14,17-22H2,1H3/p+1

>  <InChiKey>
GRBTVZNKJVRBRS-UHFFFAOYSA-O

>  <SMILES>
O(CC[N+](CCCCCCCCCCCC)(CCO)CC1=CC=CC=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42NO5S

>  <Major_Isotope_Mass>
444.278369

>  <ALogP>
-3.4982

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02602

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTAFSOGRDASALR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC[N+](CCCCCCCCCCCC)(CCO)CC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C23H42NO2/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3/q+1

>  <Precursor_InChIKey>
BTAFSOGRDASALR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
364.3215

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@@`PSdmVR[efu{gDiNVjjjhHB@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoTa}u?q~Owx?bGt

>  <Molecule Name>
BTM02603

>  <Molecule Name 2>
BTM02603

>  <InChI>
InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

>  <InChiKey>
ZVFVTBSWJWONEI-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N)C=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.7314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02603

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

>  <Precursor_InChIKey>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@I@PSfkAR[efu{gDiNVjjjhHB@@@ !B_`BH@m\Bu{u~@M\BbOsW?M^}_`A~@Gx?u?rHo]^}b@I~wwx?u{t

>  <Molecule Name>
BTM02604

>  <Molecule Name 2>
BTM02604

>  <InChI>
InChI=1S/C12H15NO7/c14-6-4-2-1-3-5(6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

>  <InChiKey>
LWHKNDKITUJZTR-UHFFFAOYSA-N

>  <SMILES>
OC1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.4271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02604

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

>  <Precursor_InChIKey>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvD@DCdf^YyUjB@@@ !B_c?WoXa}u?sWoWx@_c}W@m\B_`@

>  <Molecule Name>
BTM02605

>  <Molecule Name 2>
BTM02605

>  <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)

>  <InChiKey>
ADVGKWPZRIDURE-UHFFFAOYSA-N

>  <SMILES>
OC1=C(NC(=O)C)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO2

>  <Major_Isotope_Mass>
151.063329

>  <ALogP>
1.0414

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02605

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

>  <Precursor_InChIKey>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -6.76 0.0 0
M  V30 2 C 0.0 -5.2578 0.0 0
M  V30 3 O -1.3009 -4.5067 0.0 0
M  V30 4 C 1.3009 -4.5067 0.0 0
M  V30 5 O 1.3009 -3.0044 0.0 0
M  V30 6 C 2.6019 -5.2578 0.0 0
M  V30 7 C 2.6019 -2.2533 0.0 0
M  V30 8 O 2.6019 -6.76 0.0 0
M  V30 9 C 3.9029 -4.5067 0.0 0
M  V30 10 C 3.9029 -3.0044 0.0 0
M  V30 11 C 2.6019 -0.7511 0.0 0
M  V30 12 O 5.2038 -5.2578 0.0 0
M  V30 13 O 5.2038 -2.2533 0.0 0
M  V30 14 C 3.9029 0.0 0.0 0
M  V30 15 C 1.3009 0.0 0.0 0
M  V30 16 O 5.2038 -0.7511 0.0 0
M  V30 17 C 3.9029 1.5022 0.0 0
M  V30 18 O 1.3009 1.5022 0.0 0
M  V30 19 C 0.0 -0.7511 0.0 0
M  V30 20 C 5.2038 2.2533 0.0 0
M  V30 21 C 2.6019 2.2533 0.0 0
M  V30 22 C 5.2038 3.7555 0.0 0
M  V30 23 C 6.5048 1.5022 0.0 0
M  V30 24 C 2.6019 3.7555 0.0 0
M  V30 25 C 1.0997 2.2533 0.0 0
M  V30 26 C 1.9285 0.9808 0.0 0
M  V30 27 C 3.9029 4.5067 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 9 10
M  V30 28 1 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@H@@HIsQoQrJZIQSIPqSPqRHTnkZjjjifZjj`@@ !B_c?WoXb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKu~@Gx?bOsW?Hc|bKu~@Hc|_c~H?E|ieQA~@@

>  <Molecule Name>
BTM02606

>  <Molecule Name 2>
BTM02606

>  <InChI>
InChI=1S/C19H28O8/c1-8-6-5-7-19(3,4)11(8)12(21)10(9(2)20)16-14(23)13(22)15(24)17(27-16)18(25)26/h10,13-17,22-24H,5-7H2,1-4H3,(H,25,26)

>  <InChiKey>
NEGGXZQDIAWEST-UHFFFAOYSA-N

>  <SMILES>
O=C(C=1C(CCCC1C)(C)C)C(C(=O)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H28O8

>  <Major_Isotope_Mass>
384.178418

>  <ALogP>
-1.3263

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02606

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HZBFGGQVOGNFKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C=1C(CCCC1C)(C)C)CC(=O)C

>  <Precursor_InChI>
InChI=1S/C13H20O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-8H2,1-4H3

>  <Precursor_InChIKey>
HZBFGGQVOGNFKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
208.1463

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.25 1.4917 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 10.7172 1.8036 0.0 0
M  V30 4 C 10.4635 -0.6101 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 11.4672 0.5046 0.0 0
M  V30 7 N 11.2135 -1.9091 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 N 12.8375 -0.1054 0.0 0
M  V30 10 C 12.6808 -1.5972 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 13.7955 -2.6009 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 O 2.598 -2.25 0.0 0
M  V30 16 O 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 O -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.2499 0.0 0
M  V30 25 O -1.299 -4.4999 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.7499 0.0 0
M  V30 28 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 4 6
M  V30 29 1 9 10
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoQJ@FBt{tRcfoX@aJYUW]mefv\TEJoZjjiijjjfj`@@ !Be|rXsAi`k~WUXBW`zU|ZxIcLk~U~@Ne_k~T{uNe_k~TYwsltk~UfPN|UZU|{MKlt~@noyZ?e

>  <Molecule Name>
BTM02607

>  <Molecule Name 2>
BTM02607

>  <InChI>
InChI=1S/C16H24N2O9S/c19-8(26-15-12(22)10(20)11(21)13(27-15)14(23)24)4-2-1-3-7-9-6(5-28-7)17-16(25)18-9/h6-7,9-13,15,20-22H,1-5H2,(H,23,24)(H2,17,18,25)

>  <InChiKey>
MPWBWPIYTCQUIH-UHFFFAOYSA-N

>  <SMILES>
O=C1NC2C(CSC2CCCCC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O9S

>  <Major_Isotope_Mass>
420.120251

>  <ALogP>
-3.0479

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02607

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
22679

>  <Precursor_SMILE>
O=C1NC2C(CSC2CCCCC(O)=O)N1

>  <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

>  <Precursor_InChIKey>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0881

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.8987 0.9945 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 8.8769 1.2024 0.0 0
M  V30 4 C 8.7077 -0.4067 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 9.3769 0.3364 0.0 0
M  V30 7 N 9.2077 -1.2727 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 10.2904 -0.0703 0.0 0
M  V30 10 C 10.1859 -1.0648 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 10.929 -1.7339 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 4 6
M  V30 21 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbupR@FB}ir\`BDieU]vulTEJjjjZZfh@@ !Be|rXsAi`k~WUXBW`zU|ZxIcLk~U~@Ne_k~T{uNe_k~WiWpRKk~T

>  <Molecule Name>
BTM02608

>  <Molecule Name 2>
BTM02608

>  <InChI>
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)

>  <InChiKey>
CCNCEKNYUXATHY-UHFFFAOYSA-N

>  <SMILES>
O=C1NC2C(CSC2CCCCC(=O)NCC(O)=O)N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O4S

>  <Major_Isotope_Mass>
301.109627

>  <ALogP>
-2.0823

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02608

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
22679

>  <Precursor_SMILE>
O=C1NC2C(CSC2CCCCC(O)=O)N1

>  <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

>  <Precursor_InChIKey>
YBJHBAHKTGYVGT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0881

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 11.2583 -1.0 0.0 0
M  V30 18 C 12.1243 1.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 7.7942 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPN@@@DBNIMKLbfbTTrVdrJTVRbrTDTZjjjjfjjjjj@@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|b@Jt^M^}\{a@J]_|u{wW?M^}_`CW?M^}u?sWoWx@u?sWo]_|u{u~@@

>  <Molecule Name>
BTM02609

>  <Molecule Name 2>
BTM02609

>  <InChI>
InChI=1S/C26H48O7/c1-7-26(6,33-25-22(29)20(27)21(28)23(32-25)24(30)31)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-23,25,27-29H,1,8-16H2,2-6H3,(H,30,31)

>  <InChiKey>
DALZUYOYUKCOHT-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O7

>  <Major_Isotope_Mass>
472.340004

>  <ALogP>
0.2664

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02609

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KEVYVLWNCKMXJX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C

>  <Precursor_InChI>
InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3

>  <Precursor_InChIKey>
KEVYVLWNCKMXJX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
296.3079

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{Ap@@HIrVkIMrsZ~jjjheMUUUUUUUU@@@ !BBKtH_Gx?MwvHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM02610

>  <Molecule Name 2>
BTM02610

>  <InChI>
InChI=1S/C20H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20-17(23)15(21)16(22)18(27-20)19(24)25/h15-18,20-23H,2-14H2,1H3,(H,24,25)

>  <InChiKey>
SGFLTPDTQXCTJT-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O7

>  <Major_Isotope_Mass>
390.261754

>  <ALogP>
-5.4981

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02610

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLZKNKRTKFSKGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
HLZKNKRTKFSKGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli@R@HHpP@QddarRRRRRRuUUUUP@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM02611

>  <Molecule Name 2>
BTM02611

>  <InChI>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

>  <InChiKey>
URLJMZWTXZTZRR-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H30O4S

>  <Major_Isotope_Mass>
294.18648

>  <ALogP>
-3.9022

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02611

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLZKNKRTKFSKGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3

>  <Precursor_InChIKey>
HLZKNKRTKFSKGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.2296

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 4.5 0.0 0
M  V30 2 C 31.1769 3.7499 0.0 0
M  V30 3 O 29.8778 4.4999 0.0 0
M  V30 4 C 31.1769 2.25 0.0 0
M  V30 5 O 29.8778 1.4999 0.0 0
M  V30 6 C 32.4759 1.5 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 33.7749 2.25 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 N 28.5788 -0.75 0.0 0
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 33.7749 -0.7499 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 31.1769 -2.25 0.0 0
M  V30 15 O 27.2798 1.4999 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRXN@@I@DBNMKGLbfbTTrVaRRRRRRRRRPbcUUUTuUUUUUUP@@ !Bu{wW?Gx?bGwWoWx?u?q~Oxb}u{wWoX`B_c}~@Hb}bOrHoXc|bKvH@hb}b@JHoXc|bKvH?Hb}b@JHoX`BbKvH@hb}bOrHoP

>  <Molecule Name>
BTM02612

>  <Molecule Name 2>
BTM02612

>  <InChI>
InChI=1S/C28H53NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(30)29-27-25(33)23(31)24(32)26(36-27)28(34)35/h23-27,31-33H,2-21H2,1H3,(H,29,30)(H,34,35)

>  <InChiKey>
MNNQYEMIZMDZOG-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1C(C(O)C(C(O1)C(O)=O)O)O)CCCCCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H53NO7

>  <Major_Isotope_Mass>
515.382203

>  <ALogP>
-7.9716

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02612

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORAWFNKFUWGRJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N)CCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)

>  <Precursor_InChIKey>
ORAWFNKFUWGRJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.3501

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 O 0.0 -1.4999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 C 4.3301 -1.9999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 N 6.0621 -1.9999 0.0 0
M  V30 21 C -1.732 -3.4999 0.0 0
M  V30 22 O -1.732 -0.5 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C 6.9282 -1.4999 0.0 0
M  V30 25 C -1.732 -4.4999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -1.4999 0.0 0
M  V30 28 O 6.9282 -0.4999 0.0 0
M  V30 29 C 7.7942 -1.9999 0.0 0
M  V30 30 O -0.866 -4.9999 0.0 0
M  V30 31 O -2.598 -4.9999 0.0 0
M  V30 32 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 12 16
M  V30 33 1 14 17
M  V30 34 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXE@@L`DIHjemkgodfVYeU~uemf]OK@fifh@`BBjjjYhH@@ !B_`CW?H`Bu{vH_Wx@_c?W?Gx?b@JH?M^}u{vH_Wx@u?sp?G{_u{vHo]]}|GwW?H`B_m}~Owx@u{u~@Hb}bKt

>  <Molecule Name>
BTM02613

>  <Molecule Name 2>
BTM02613

>  <InChI>
InChI=1S/C21H21NO10/c1-10(23)22-11-6-8-12(9-7-11)30-20(29)13-4-2-3-5-14(13)31-21-17(26)15(24)16(25)18(32-21)19(27)28/h2-9,15-18,21,24-26H,1H3,(H,22,23)(H,27,28)

>  <InChiKey>
HKSITWFIZFKZCX-UHFFFAOYSA-N

>  <SMILES>
C(C=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=CC1)(OC=3C=CC(NC(=O)C)=CC3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H21NO10

>  <Major_Isotope_Mass>
447.116546

>  <ALogP>
0.8079

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02613

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWIIVLKQFJBFPW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C(O)=CC=CC1)(OC=2C=CC(NC(=O)C)=CC2)=O

>  <Precursor_InChI>
InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)

>  <Precursor_InChIKey>
TWIIVLKQFJBFPW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.0844

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 O 3.598 1.0 0.0 0
M  V30 3 O 1.598 0.9999 0.0 0
M  V30 4 O 2.598 2.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 4.3301 -1.9999 0.0 0
M  V30 14 O 2.598 -2.9999 0.0 0
M  V30 15 O 4.3301 -2.9999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 O 1.732 -4.5 0.0 0
M  V30 21 C 0.866 -3.0 0.0 0
M  V30 22 O 6.0621 -2.9999 0.0 0
M  V30 23 C 6.9282 -1.4999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 0.866 -5.0 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C 0.0 -3.5 0.0 0
M  V30 28 C 6.9282 -0.4999 0.0 0
M  V30 29 S 6.0621 1.0 0.0 0
M  V30 30 C 0.866 -6.0 0.0 0
M  V30 31 C 0.0 -4.5 0.0 0
M  V30 32 O -0.866 -3.0 0.0 0
M  V30 33 O 7.7942 0.0 0.0 0
M  V30 34 O 7.0621 1.0 0.0 0
M  V30 35 O 5.0621 1.0 0.0 0
M  V30 36 O 6.0621 2.0 0.0 0
M  V30 37 O 1.732 -6.5 0.0 0
M  V30 38 O 0.0 -6.5 0.0 0
M  V30 39 O -0.866 -5.0 0.0 0
M  V30 40 C 8.6602 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 2 29 35
M  V30 35 1 29 36
M  V30 36 2 30 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 1 33 40
M  V30 40 1 10 12
M  V30 41 1 24 28
M  V30 42 1 27 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUPHd@HDLNKGLjio`XT\RZVP@`xHrRRqQIKJKQQQISISIRJKRZ][KOKPPQSPUATUTluA@@@ !BUR}_Eha}_`CW?Hc|u{u~@Gx@_c~H@hc|_`A~@Ha}u?rH@gx?m{u~`Kx@bGvH_]\BbOrw?Gx??c?WoWz@_`BH_UToW~ZH_Wx?upKW@hc|

>  <Molecule Name>
BTM02614

>  <Molecule Name 2>
BTM02614

>  <InChI>
InChI=1S/C21H22O17S2/c1-35-11-5-9(22)7(3-13(11)39(29,30)31)15(23)8-4-14(40(32,33)34)12(36-2)6-10(8)37-21-18(26)16(24)17(25)19(38-21)20(27)28/h3-6,16-19,21-22,24-26H,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34)

>  <InChiKey>
HAXUDQXCETUKGE-UHFFFAOYSA-N

>  <SMILES>
S(O)(=O)(=O)C=1C=C(C(=O)C2=CC(S(O)(=O)=O)=C(OC)C=C2O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O17S2

>  <Major_Isotope_Mass>
610.029841

>  <ALogP>
-0.1016

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02614

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UYZZHENGTKPYMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(O)(=O)(=O)C=1C=C(C(=O)C2=CC(S(O)(=O)=O)=C(OC)C=C2O)C(O)=CC1OC

>  <Precursor_InChI>
InChI=1S/C15H14O11S2/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24)

>  <Precursor_InChIKey>
UYZZHENGTKPYMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
433.9977

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -3.8971 -1.5 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -6.4952 -3.0 0.0 0
M  V30 20 O -7.7942 0.75 0.0 0
M  V30 21 C -7.7942 -2.25 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -9.0932 -3.0 0.0 0
M  V30 24 C -10.3923 -0.75 0.0 0
M  V30 25 C -10.3923 -2.25 0.0 0
M  V30 26 C -9.8432 -4.299 0.0 0
M  V30 27 C -8.3432 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 9 11
M  V30 28 1 19 21
M  V30 29 1 20 22
M  V30 30 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmo@H@@HIrVkYrJZIQSIZSKREJPRdesWhvjjjjjjjjj`@@ !B`LftNDjo|p]@rTkomCbJk?O{PLf@r]|VRj|w?Gz?rf@woS]}_`A~os_|MwtwoS]|MOlK~p

>  <Molecule Name>
BTM02615

>  <Molecule Name 2>
BTM02615

>  <InChI>
InChI=1S/C19H30O8/c1-17(2)6-5-10-19(26-10)8-18(3,7-4-9(17)19)27-16-13(22)11(20)12(21)14(25-16)15(23)24/h9-14,16,20-22H,4-8H2,1-3H3,(H,23,24)

>  <InChiKey>
JFZHNUDWQQCVJJ-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCC2OC23CC(C)(OC4OC(C(O)=O)C(C(C4O)O)O)CCC13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O8

>  <Major_Isotope_Mass>
386.194068

>  <ALogP>
-1.2119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02615

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVVMFJUENNEJOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCC2OC23CC(C)(O)CCC13

>  <Precursor_InChI>
InChI=1S/C13H22O2/c1-11(2)6-5-10-13(15-10)8-12(3,14)7-4-9(11)13/h9-10,14H,4-8H2,1-3H3

>  <Precursor_InChIKey>
QVVMFJUENNEJOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.1619

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 6.4952 3.0 0.0 0
M  V30 5 C 7.7942 5.25 0.0 0
M  V30 6 C 9.0932 3.0 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 6.4952 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 6.4952 6.0 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 5.1961 5.25 0.0 0
M  V30 16 C 5.7452 7.299 0.0 0
M  V30 17 C 7.2452 7.299 0.0 0
M  V30 18 C 10.3923 5.25 0.0 0
M  V30 19 O 11.8923 3.75 0.0 0
M  V30 20 C 11.1422 2.4509 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 O 6.4952 -3.0 0.0 0
M  V30 25 C 9.0932 -3.0 0.0 0
M  V30 26 C 12.9904 -0.75 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 10.3923 -5.25 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 11.6913 -4.5 0.0 0
M  V30 33 C 10.3923 -6.75 0.0 0
M  V30 34 O 9.0932 -7.5 0.0 0
M  V30 35 O 11.6913 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 1 14 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 10 15
M  V30 36 1 12 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\AH@CFonDjnkghTP@`haHaDaHQHqHQHQHFLqDRDbhd\tbjjjjjjifjfij@@@ !B_`CW_Xa}_`CW_Wx?_c~H@hc|u?sW@m]}bGu~@OMxmGcW_U|VeR}~Ox`B_c~H_]]}bGu~Owx?uwwW_Xa}u?q~Oxa}uwt

>  <Molecule Name>
BTM02616

>  <Molecule Name 2>
BTM02616

>  <InChI>
InChI=1S/C23H39N3O8S/c1-21(2)8-7-16(27)23(12-22(3,34)9-6-15(21)23)35-11-14(19(31)25-10-18(29)30)26-17(28)5-4-13(24)20(32)33/h13-16,27,34H,4-12,24H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)(H,32,33)

>  <InChiKey>
SOKDQFPKOBWGQF-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCC(O)C2(CC(C)(O)CCC12)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H39N3O8S

>  <Major_Isotope_Mass>
517.245786

>  <ALogP>
-2.5395

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02616

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVVMFJUENNEJOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCC2OC23CC(C)(O)CCC13

>  <Precursor_InChI>
InChI=1S/C13H22O2/c1-11(2)6-5-10-13(15-10)8-12(3,14)7-4-9(11)13/h9-10,14H,4-8H2,1-3H3

>  <Precursor_InChIKey>
QVVMFJUENNEJOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.1619

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 -1.9999 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 0.0 -3.4999 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -4.4999 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 C 1.732 -4.5 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C -0.866 -4.9999 0.0 0
M  V30 24 C 0.866 -4.9999 0.0 0
M  V30 25 O 2.598 -5.0 0.0 0
M  V30 26 O -1.732 -4.4999 0.0 0
M  V30 27 O -0.866 -5.9999 0.0 0
M  V30 28 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 6 7
M  V30 29 1 18 22
M  V30 30 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@J@AR]d\u{ADILk[OLjswsQdZe{@ASPTEQTtD@@ !Bb@I~@Db}b@JH@db}_hBH@h`BU?qHoWx@usu~ot`BU?qW?Da}oh@H?]\}?m}H@h`BusuH_Ta}

>  <Molecule Name>
BTM02617

>  <Molecule Name 2>
BTM02617

>  <InChI>
InChI=1S/C19H17ClO8/c20-10-6-7-12(11(8-10)13(21)9-4-2-1-3-5-9)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-8,14-17,19,22-24H,(H,25,26)

>  <InChiKey>
DTFHIABEQFIKNO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)Cl)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17ClO8

>  <Major_Isotope_Mass>
408.061195

>  <ALogP>
1.829

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02617

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMWSZDODENFLSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC(=CC=C1O)Cl)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H

>  <Precursor_InChIKey>
OMWSZDODENFLSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
232.0291

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C -3.4641 -0.4999 0.0 0
M  V30 25 C -3.4641 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 20 21
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ~rmjIVR}FuUUUUU@AP@@ !BUpJWoWy@ROrW@gx@e{w~`Dc|epIW@db}_dAH?Db}ROq~W|b}RKu~Wtc|RKuHoTc|

>  <Molecule Name>
BTM02618

>  <Molecule Name 2>
BTM02618

>  <InChI>
InChI=1S/C18H24O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-4,10,13-16,18-21H,5-9H2,(H,22,23)

>  <InChiKey>
ZCARAVQZRIMYJZ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCC(C2)CCOC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O7

>  <Major_Isotope_Mass>
352.152203

>  <ALogP>
-0.5299

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02618

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGODQVIALHLFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCC(C2)CCO

>  <Precursor_InChI>
InChI=1S/C12H16O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-4,10,13H,5-9H2

>  <Precursor_InChIKey>
SNGODQVIALHLFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=2
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -3.4641 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7 CFG=1
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 12 13
M  V30 18 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@R@HHpP@QddarTRTrVc^BmUUP@QCe@@ !Bu@^KA?A|m{sp__A||Gwp_Gy?BGwp_Wy?|Gsp?_A}|Gp

>  <Molecule Name>
BTM02619

>  <Molecule Name 2>
BTM02619

>  <InChI>
InChI=1S/C12H16O4S/c13-17(14,15)16-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-4,10H,5-9H2,(H,13,14,15)

>  <InChiKey>
MMVXMMYUJSQQHM-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCC(C2)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O4S

>  <Major_Isotope_Mass>
256.07693

>  <ALogP>
1.066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02619

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGODQVIALHLFA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCC(C2)CCO

>  <Precursor_InChI>
InChI=1S/C12H16O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-4,10,13H,5-9H2

>  <Precursor_InChIKey>
SNGODQVIALHLFA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 O -1.0826 -1.7024 0.0 0
M  V30 20 C -2.5771 -0.7318 0.0 0
M  V30 21 C -3.1649 -1.5408 0.0 0
M  V30 22 C -4.1595 -1.4363 0.0 0
M  V30 23 C -2.7582 -2.4544 0.0 0
M  V30 24 C -4.7472 -2.2453 0.0 0
M  V30 25 C -3.346 -3.2634 0.0 0
M  V30 26 C -4.3405 -3.1589 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAH@@HIrVk^RdwKMk|kljITTcfuUUUUUP@T@@@ !B_`CW@hc|bKu~`OC|u?rH_Hb}_hC~@Gx?bOrHoX{_tEK@FUS[Th~@tUJOKAb@tXCQKA`

>  <Molecule Name>
BTM02620

>  <Molecule Name 2>
BTM02620

>  <InChI>
InChI=1S/C17H22O9/c18-12-13(19)15(16(21)22)26-17(14(12)20)24-8-10-7-23-11(25-10)6-9-4-2-1-3-5-9/h1-5,10-15,17-20H,6-8H2,(H,21,22)

>  <InChiKey>
NLYPFILQKGBJMD-UHFFFAOYSA-N

>  <SMILES>
O1C(OC(C1)COC2OC(C(O)=O)C(C(C2O)O)O)CC3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.3784

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02620

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(OC(C1)CO)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

>  <Precursor_InChIKey>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C -2.5771 -0.7318 0.0 0
M  V30 13 C -3.1649 -1.5408 0.0 0
M  V30 14 C -4.1595 -1.4363 0.0 0
M  V30 15 C -2.7582 -2.4544 0.0 0
M  V30 16 C -4.7472 -2.2453 0.0 0
M  V30 17 C -3.346 -3.2634 0.0 0
M  V30 18 C -4.3405 -3.1589 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 10 11
M  V30 19 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdy@r@HHpSb`AFRRGJIKJIJR`qVjjj@B@@@ !BEe|oePA~oXc|upA~KB\lFFCjXJTXD}ARFANN`MARtEJN`@

>  <Molecule Name>
BTM02621

>  <Molecule Name 2>
BTM02621

>  <InChI>
InChI=1S/C11H14O6S/c12-18(13,14)16-8-10-7-15-11(17-10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,12,13,14)

>  <InChiKey>
NNNYZNZIWLGRTO-UHFFFAOYSA-N

>  <SMILES>
O1C(OC(C1)COS(O)(=O)=O)CC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O6S

>  <Major_Isotope_Mass>
274.051109

>  <ALogP>
1.2175

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02621

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(OC(C1)CO)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

>  <Precursor_InChIKey>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 O 8.6602 2.5 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 11.2583 -2.0 0.0 0
M  V30 16 N 9.5262 -2.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 5.1961 -1.4999 0.0 0
M  V30 19 O 12.1243 -1.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 8.6602 -3.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 O 7.7942 -3.0 0.0 0
M  V30 28 O 8.6602 -4.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 N 14.7224 1.0 0.0 0
M  V30 31 C 15.5884 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 1.732 -1.5 0.0 0
M  V30 34 O 16.4544 0.0 0.0 0
M  V30 35 O 15.5884 -1.5 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\NH@IOKmGDemhTP@cIEDheEdihidTdheCMEUUUMLsUULuSHBGem@ !BupJH@gx@uwvH_X`BupKW@h`B_c}~@M]}bGwW_Xa}u?q~Owx?bOq~O}]}bGvH_]\Bb@JH@gx?uwu~@Ha}upI~Owx?b@KW_P

>  <Molecule Name>
BTM02622

>  <Molecule Name 2>
BTM02622

>  <InChI>
InChI=1S/C25H39N3O7S/c1-5-16(2)7-6-8-17(3)9-11-21(18(4)14-29)36-15-20(24(33)27-13-23(31)32)28-22(30)12-10-19(26)25(34)35/h5,7-8,14,18-21H,1,6,9-13,15,26H2,2-4H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/b16-7+,17-8+

>  <InChiKey>
USMCERJHPROHIZ-GDWCLCACSA-N

>  <SMILES>
C(C(C(CC/C(=C/C/C=C(/C=C)\C)/C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H39N3O7S

>  <Major_Isotope_Mass>
525.250872

>  <ALogP>
-0.2414

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02622

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFSTYGCNVAVZBK-JQGMZEBDSA-N

>  <Precursor_SMILE>
C(/C(=C/CC/C(=C/C/C=C(/C=C)\C)/C)/C)=O

>  <Precursor_InChI>
InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

>  <Precursor_InChIKey>
PFSTYGCNVAVZBK-JQGMZEBDSA-N

>  <Precursor_Major_Isotope_Mass>
218.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.25 0.0 0
M  V30 21 C -1.299 1.5 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C 0.7499 -3.549 0.0 0
M  V30 25 C 1.4999 -2.2499 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZ}{LubTv[UUUUUTuUP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?Gx@u{vH?M_|u?qt~?M{u{t

>  <Molecule Name>
BTM02623

>  <Molecule Name 2>
BTM02623

>  <InChI>
InChI=1S/C19H32O7/c1-10-6-5-9-19(3,4)12(10)8-7-11(2)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h11-16,18,20-22H,1,5-9H2,2-4H3,(H,23,24)

>  <InChiKey>
HGSXRWIMAFMJSF-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)CCC2C(=C)CCCC2(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O7

>  <Major_Isotope_Mass>
372.214803

>  <ALogP>
-1.0045

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02623

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYSOCYCFJHMQON-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCC1C(=C)CCCC1(C)C

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,1,5-9H2,2-4H3

>  <Precursor_InChIKey>
XYSOCYCFJHMQON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 0.7499 -3.549 0.0 0
M  V30 17 C 1.4999 -2.2499 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddatVTTTf]EZjjfjh@@ !BmGos^}_|bOsWo]_|_c?Wo]_|_`CW_Xc|u?sW?KQ{|woWoP

>  <Molecule Name>
BTM02624

>  <Molecule Name 2>
BTM02624

>  <InChI>
InChI=1S/C13H24O4S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)17-18(14,15)16/h11-12H,1,5-9H2,2-4H3,(H,14,15,16)

>  <InChiKey>
AALOPTZMISBFQM-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)CCC1C(=C)CCCC1(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O4S

>  <Major_Isotope_Mass>
276.13953

>  <ALogP>
0.5914

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02624

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYSOCYCFJHMQON-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)CCC1C(=C)CCCC1(C)C

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11-12,14H,1,5-9H2,2-4H3

>  <Precursor_InChIKey>
XYSOCYCFJHMQON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`q@DYEEBheELhmVjZjjij@@ !Bu{wW?Gx?u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM02625

>  <Molecule Name 2>
BTM02625

>  <InChI>
InChI=1S/C9H14O8S/c1-2(18)8(15)17-9-5(12)3(10)4(11)6(16-9)7(13)14/h2-6,9-12,18H,1H3,(H,13,14)

>  <InChiKey>
MAPVHTWNHKYEGA-UHFFFAOYSA-N

>  <SMILES>
CC(S)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14O8S

>  <Major_Isotope_Mass>
282.040938

>  <ALogP>
-1.6368

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02625

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(S)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

>  <Precursor_InChIKey>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 O 4.3301 0.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 5.1961 -3.5 0.0 0
M  V30 18 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@LBUiw`q@DYHhheEMLXiVjjjZij@@ !Bu?q~O}^}_`BH_]^}upJH?M\Bb@I~O}]}_`A~@Gx?upKW?@

>  <Molecule Name>
BTM02626

>  <Molecule Name 2>
BTM02626

>  <InChI>
InChI=1S/C9H14O8S/c1-2(7(13)14)18-9-5(12)3(10)4(11)6(17-9)8(15)16/h2-6,9-12H,1H3,(H,13,14)(H,15,16)

>  <InChiKey>
WHULRQCTJFWQGD-UHFFFAOYSA-N

>  <SMILES>
CC(SC1C(C(O)C(C(O1)C(O)=O)O)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14O8S

>  <Major_Isotope_Mass>
282.040938

>  <ALogP>
-1.7059

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02626

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(S)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

>  <Precursor_InChIKey>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 O 10.3923 -1.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@IV[pQgEjNX@b@QdbTRfaTTvRTTljjZifjfi`@@ !BupJH@m]}bGu~@M\B_c~H@m]}_`CW?M_|bOq~@M]}_`CW?Hc|uwvH_Wx@_c?W?Gx@uwt

>  <Molecule Name>
BTM02627

>  <Molecule Name 2>
BTM02627

>  <InChI>
InChI=1S/C13H21N3O8S2/c1-6(12(21)22)26-25-5-8(11(20)15-4-10(18)19)16-9(17)3-2-7(14)13(23)24/h6-8H,2-5,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)

>  <InChiKey>
XDIZFHNEYCWINP-UHFFFAOYSA-N

>  <SMILES>
CC(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O8S2

>  <Major_Isotope_Mass>
411.077007

>  <ALogP>
-2.4211

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02627

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(S)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

>  <Precursor_InChIKey>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHY@HrJJEJUMSQE@@ !B_`CW@h`B_`CW_]_|uwu~O}_|

>  <Molecule Name>
BTM02628

>  <Molecule Name 2>
BTM02628

>  <InChI>
InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)

>  <InChiKey>
YTGJWQPHMWSCST-UHFFFAOYSA-N

>  <SMILES>
CC(S)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H9NO3S

>  <Major_Isotope_Mass>
163.030314

>  <ALogP>
-0.6712

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02628

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(S)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)

>  <Precursor_InChIKey>
PMNLUUOXGOOLSP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 10.3923 -2.2499 0.0 0
M  V30 25 C 9.0932 -3.0 0.0 0
M  V30 26 C 9.0932 -4.5 0.0 0
M  V30 27 C 7.7942 -5.25 0.0 0
M  V30 28 C 7.7942 -6.75 0.0 0
M  V30 29 C 6.4951 -7.5 0.0 0
M  V30 30 C 6.4951 -9.0 0.0 0
M  V30 31 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAp@@HIrVkIMrsZ~jjjjjISUUUUUUSUUTBET !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_Wx?bGu~Oxa}_c~H_Wx?bGvH?Ha}b@JH_Xc|bGvH@ha}

>  <Molecule Name>
BTM02629

>  <Molecule Name 2>
BTM02629

>  <InChI>
InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h9-10,19-22,24-27H,2-8,11-18H2,1H3,(H,28,29)/b10-9-

>  <InChiKey>
LZJDZENJVNFALG-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O7

>  <Major_Isotope_Mass>
444.308704

>  <ALogP>
-4.5191

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02629

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALSTYHKOOCGGFT-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-

>  <Precursor_InChIKey>
ALSTYHKOOCGGFT-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
268.2766

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.9282 -1.4999 0.0 0
M  V30 17 C 6.0621 -2.0 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 19 C 5.1961 -3.5 0.0 0
M  V30 20 C 5.1961 -4.5 0.0 0
M  V30 21 C 4.3301 -5.0 0.0 0
M  V30 22 C 4.3301 -6.0 0.0 0
M  V30 23 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@R@HHpP@QddarRRRRRRRRuUUTuUTBEd !BmGos^x`BupJH_X`BbGvH@ha}b@JH_X`BbGvH@gx@b@I~@H`B_`BH@gx@b@H

>  <Molecule Name>
BTM02630

>  <Molecule Name 2>
BTM02630

>  <InChI>
InChI=1S/C18H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-

>  <InChiKey>
ZUBJEHHGZYTRPH-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H36O4S

>  <Major_Isotope_Mass>
348.233431

>  <ALogP>
-2.9232

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02630

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALSTYHKOOCGGFT-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-

>  <Precursor_InChIKey>
ALSTYHKOOCGGFT-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
268.2766

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 2.598 -0.9999 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 -1.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`H@O@PSdmVRdwKMk}ZISUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO[S{B?oW_M|VMst

>  <Molecule Name>
BTM02631

>  <Molecule Name 2>
BTM02631

>  <InChI>
InChI=1S/C11H21NO8/c1-2-11(12,3-13)4-19-10-7(16)5(14)6(15)8(20-10)9(17)18/h5-8,10,13-16H,2-4,12H2,1H3,(H,17,18)

>  <InChiKey>
UQXPZXBBZYTSFA-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)(N)CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H21NO8

>  <Major_Isotope_Mass>
295.126717

>  <ALogP>
-3.8136

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02631

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOAOAKDONABGPZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC)(N)CO)O

>  <Precursor_InChI>
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3

>  <Precursor_InChIKey>
IOAOAKDONABGPZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0946

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=1
M  V30 8 N 2.598 -0.9999 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 -1.9999 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvJ`NaLIPBLddNTfRuUUPq@@ !BM@\KA?C|m?sp__C|Bs`tNOA}@Bgp?@

>  <Molecule Name>
BTM02632

>  <Molecule Name 2>
BTM02632

>  <InChI>
InChI=1S/C5H13NO5S/c1-2-5(6,3-7)4-11-12(8,9)10/h7H,2-4,6H2,1H3,(H,8,9,10)

>  <InChiKey>
WVTALSDHIRQAAR-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)(N)CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H13NO5S

>  <Major_Isotope_Mass>
199.051444

>  <ALogP>
-2.2177

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02632

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOAOAKDONABGPZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CC)(N)CO)O

>  <Precursor_InChI>
InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3

>  <Precursor_InChIKey>
IOAOAKDONABGPZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0946

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly`H@D`PSdmV]dTtRbfRtJPeMUUUSUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|

>  <Molecule Name>
BTM02633

>  <Molecule Name 2>
BTM02633

>  <InChI>
InChI=1S/C10H17NO8/c11-3-1-2-4(12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,1-3,11H2,(H,16,17)

>  <InChiKey>
SYBQAFDXMDXMEZ-UHFFFAOYSA-N

>  <SMILES>
C(CCCN)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H17NO8

>  <Major_Isotope_Mass>
279.095417

>  <ALogP>
-3.0335

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02633

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCN)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

>  <Precursor_InChIKey>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmUL@BTDYIm[Ujfj@@ !B_`CW@h`BbGvH@gx@bGvH@ha}b@H

>  <Molecule Name>
BTM02634

>  <Molecule Name 2>
BTM02634

>  <InChI>
InChI=1S/C6H12N2O3/c7-3-1-2-5(9)8-4-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)

>  <InChiKey>
FDEOGFDSMRBYGC-UHFFFAOYSA-N

>  <SMILES>
C(CCCN)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12N2O3

>  <Major_Isotope_Mass>
160.084792

>  <ALogP>
-2.0679

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02634

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCN)(O)=O

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

>  <Precursor_InChIKey>
BTCSSZJGUNDROE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ~jjISUUUUUSTBBT !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@M]|

>  <Molecule Name>
BTM02635

>  <Molecule Name 2>
BTM02635

>  <InChI>
InChI=1S/C15H26O7/c1-2-3-4-5-6-7-8-9-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3-4,10-13,15-18H,2,5-9H2,1H3,(H,19,20)/b4-3-

>  <InChiKey>
XHBUAPCCNJDZEL-ARJAWSKDSA-N

>  <SMILES>
C(CCCC/C=C\CC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-2.4707

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02635

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

>  <Precursor_SMILE>
C(CCCC/C=C\CC)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-

>  <Precursor_InChIKey>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPyIIIKUUSPPj@ !B|wbt^Ha}uwvH@ha}bOrH_Xc|bGvH?Gx@bOp

>  <Molecule Name>
BTM02636

>  <Molecule Name 2>
BTM02636

>  <InChI>
InChI=1S/C9H18O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h3-4H,2,5-9H2,1H3,(H,10,11,12)/b4-3-

>  <InChiKey>
NHSASDBBLKAIGG-ARJAWSKDSA-N

>  <SMILES>
C(CCCC/C=C\CC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
-0.8748

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02636

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

>  <Precursor_SMILE>
C(CCCC/C=C\CC)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-

>  <Precursor_InChIKey>
XJHRZBIBSSVCEL-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 6.9282 3.4999 0.0 0
M  V30 5 C 7.7942 1.9999 0.0 0
M  V30 6 C 6.0621 2.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 5.9721 3.9063 0.0 0
M  V30 10 C 5.6291 4.75 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 5.1961 2.5 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 3.4999 0.0 0
M  V30 17 C 7.2942 4.8659 0.0 0
M  V30 18 C 8.2942 4.8659 0.0 0
M  V30 19 C 5.3222 3.5312 0.0 0
M  V30 20 C 4.7631 4.25 0.0 0
M  V30 21 C 4.3969 1.8988 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 8 16
M  V30 16 1 8 17
M  V30 17 1 8 18
M  V30 18 1 9 19
M  V30 19 1 10 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 15 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 12 16
M  V30 37 1 13 19
M  V30 38 1 13 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\NH@KN`UFagod\P@`haHaDbDaDaHaDID`XsDQHRJcSpqHsJjjjjjjifjfij`@@ !Bu?rH?M\B_c~H@ha}u{u~@Gx@bKwWoWx@bOq~Owx?WrfUDH`Bb@JH@ha}uwvH_Wx?bOq~Oxa}bKvH?H`B_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM02637

>  <Molecule Name 2>
BTM02637

>  <InChI>
InChI=1S/C25H41N3O7S/c1-22(2)7-6-17(29)25(14-23(3)8-10-24(22,25)11-9-23)36-13-16(20(33)27-12-19(31)32)28-18(30)5-4-15(26)21(34)35/h15-17,29H,4-14,26H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
LEOSUJZFAHJXFP-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCC(O)C2(CC3(C)CCC12CC3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H41N3O7S

>  <Major_Isotope_Mass>
527.266522

>  <ALogP>
-2.2999

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02637

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGWCEBVNLVTVQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCC2OC23CC4(C)CCC13CC4

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-12(2)5-4-11-15(16-11)10-13(3)6-8-14(12,15)9-7-13/h11H,4-10H2,1-3H3

>  <Precursor_InChIKey>
KGWCEBVNLVTVQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -3.4641 -1.4999 0.0 0
M  V30 23 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZJ{BTgKUUUUMUMP@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Z`B@S|HgPb]@S~H_X`B_c|

>  <Molecule Name>
BTM02638

>  <Molecule Name 2>
BTM02638

>  <InChI>
InChI=1S/C16H24O7/c1-8(2)10-5-3-9(4-6-10)7-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3,10-14,16-19H,1,4-7H2,2H3,(H,20,21)

>  <InChiKey>
USSVDYQHMLZFBY-UHFFFAOYSA-N

>  <SMILES>
C=1CC(CCC1COC2OC(C(O)=O)C(C(C2O)O)O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
-0.593

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02638

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDTYTMIUWGWIMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1CC(CCC1CO)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

>  <Precursor_InChIKey>
NDTYTMIUWGWIMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10
M  V30 12 1 12 13 CFG=3
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPyQIYQ]VjZjZcZ@@ !BxKTYww}^WHaCuw}^_Q\]LC?~O?x]LG}^W[ACup

>  <Molecule Name>
BTM02639

>  <Molecule Name 2>
BTM02639

>  <InChI>
InChI=1S/C10H16O4S/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h3,10H,1,4-7H2,2H3,(H,11,12,13)

>  <InChiKey>
ZDBOVRBPBKFRFK-UHFFFAOYSA-N

>  <SMILES>
C=1CC(CCC1COS(O)(=O)=O)C(C)=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O4S

>  <Major_Isotope_Mass>
232.07693

>  <ALogP>
1.0029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02639

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDTYTMIUWGWIMO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1CC(CCC1CO)C(C)=C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3

>  <Precursor_InChIKey>
NDTYTMIUWGWIMO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAp@@HIrVkIMrsZBTuUUUUP@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_Wx?bOp

>  <Molecule Name>
BTM02640

>  <Molecule Name 2>
BTM02640

>  <InChI>
InChI=1S/C10H18O7/c1-4(2)3-16-10-7(13)5(11)6(12)8(17-10)9(14)15/h4-8,10-13H,3H2,1-2H3,(H,14,15)

>  <InChiKey>
BBLDJTVYNSHUPK-UHFFFAOYSA-N

>  <SMILES>
O(CC(C)C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O7

>  <Major_Isotope_Mass>
250.105253

>  <ALogP>
-1.5205

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02640

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(C)C

>  <Precursor_InChI>
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
74.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diDB`HSB@HrRPyQZj`@ !BbscTNOA}mwwp_OA}|Gq~_p

>  <Molecule Name>
BTM02641

>  <Molecule Name 2>
BTM02641

>  <InChI>
InChI=1S/C4H10O4S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)

>  <InChiKey>
JVNPHYVDWYJFES-UHFFFAOYSA-N

>  <SMILES>
O(CC(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O4S

>  <Major_Isotope_Mass>
154.02998

>  <ALogP>
0.0754

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02641

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(C)C

>  <Precursor_InChI>
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

>  <Precursor_InChIKey>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
74.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAp@@HIrVkIMrsZ}zheMUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwpwO]]|MswW_@

>  <Molecule Name>
BTM02642

>  <Molecule Name 2>
BTM02642

>  <InChI>
InChI=1S/C14H26O7/c1-3-4-5-6-7-8(2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h8-12,14-17H,3-7H2,1-2H3,(H,18,19)

>  <InChiKey>
FUVLEQBWKVDFHI-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H26O7

>  <Major_Isotope_Mass>
306.167853

>  <ALogP>
-3.4928

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02642

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLB`HSB@HrRPzKIIZjjjJh@ !Bu@^KA{]||Grw_[]|_g~w?[]|mwvw_K]}

>  <Molecule Name>
BTM02643

>  <Molecule Name 2>
BTM02643

>  <InChI>
InChI=1S/C8H18O4S/c1-3-4-5-6-7-8(2)12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)

>  <InChiKey>
NSTCTYHTRJDLSF-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H18O4S

>  <Major_Isotope_Mass>
210.09258

>  <ALogP>
-1.8969

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02643

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCC)O

>  <Precursor_InChI>
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

>  <Precursor_InChIKey>
SJWFXCIHNDVPSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
130.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 6.9282 1.5 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 10.3923 1.4999 0.0 0
M  V30 15 C 10.3923 -1.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 5.1961 2.5 0.0 0
M  V30 20 O 8.6602 2.4999 0.0 0
M  V30 21 C 7.7942 1.0 0.0 0
M  V30 22 C 11.3923 -1.5 0.0 0
M  V30 23 C 10.3923 -2.5 0.0 0
M  V30 24 C 9.3923 -1.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 4.3301 3.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 3.4641 2.5 0.0 0
M  V30 29 O 4.3301 4.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 15 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\NH@JMKe@lmco`P@cIDeEDhhhieMHUuEKJjjfjffjjZf@@@ !BbGwW_X`BupJH_Wx@uwu~@H`BupJH@m\B_c~H@m\B_`BHoWx@_`CWoXb}mGcs^H`Bb@JH_Xa}_`A~Ox`B_`BH_P

>  <Molecule Name>
BTM02644

>  <Molecule Name 2>
BTM02644

>  <InChI>
InChI=1S/C22H39N3O7S/c1-12(14(3)26)15(13(2)22(4,5)6)10-33-11-17(20(30)24-9-19(28)29)25-18(27)8-7-16(23)21(31)32/h12-13,15-17H,7-11,23H2,1-6H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
PNLQOPCICPBOJF-UHFFFAOYSA-N

>  <SMILES>
CC(C(C)C(C(C)C(C)(C)C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H39N3O7S

>  <Major_Isotope_Mass>
489.250872

>  <ALogP>
-1.2301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02644

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRUPGGSBENIUTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(C)C(C(C)C(C)(C)C)=C)=O

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h9-10H,1H2,2-7H3

>  <Precursor_InChIKey>
FRUPGGSBENIUTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 0.866 -2.0 0.0 0
M  V30 11 Cl 4.3301 -1.9999 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C 0.0 2.5 0.0 0
M  V30 18 C 0.0 -3.5 0.0 0
M  V30 19 C 1.732 -3.5 0.0 0
M  V30 20 C 2.598 2.9999 0.0 0
M  V30 21 C 0.866 2.9999 0.0 0
M  V30 22 O -0.866 3.0 0.0 0
M  V30 23 O -0.866 -3.0 0.0 0
M  V30 24 C 0.0 -4.5 0.0 0
M  V30 25 C 1.732 -4.5 0.0 0
M  V30 26 O 3.4641 2.4999 0.0 0
M  V30 27 O 2.598 3.9999 0.0 0
M  V30 28 O 0.866 4.0 0.0 0
M  V30 29 Br -0.866 -5.0 0.0 0
M  V30 30 C 0.866 -5.0 0.0 0
M  V30 31 Cl 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 7 9
M  V30 32 1 17 21
M  V30 33 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAB@BMOJfiem`LQRHNqGhcHhhdheMeEELheDXfA@bakhHHjjhJhFhb@@@ !Bb@I~@Db}U?rH@h`BusuHoWz@RKw~ou\Bb@KWoWz@Mwu~@Db}_m}W@m\BU?rH@h`BbKwWoU^}_hAHoTb}

>  <Molecule Name>
BTM02645

>  <Molecule Name 2>
BTM02645

>  <InChI>
InChI=1S/C19H16Br2Cl2O8/c20-10-4-8(22)2-6(12(10)24)1-7-3-9(23)5-11(21)16(7)30-19-15(27)13(25)14(26)17(31-19)18(28)29/h2-5,13-15,17,19,24-27H,1H2,(H,28,29)

>  <InChiKey>
STJXCWAYKPTTSS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(CC=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=C(Br)C=C(Cl)C2)=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16Br2Cl2O8

>  <Major_Isotope_Mass>
599.858897

>  <ALogP>
5.0576

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02645

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYBHZVUFOINFDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(CC=2C(O)=C(Br)C=C(Cl)C2)=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2

>  <Precursor_InChIKey>
TYBHZVUFOINFDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
423.8268

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 7.5 0.0 0
M  V30 2 C 4.3301 7.0 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 7.4999 0.0 0
M  V30 5 O 3.4641 5.5 0.0 0
M  V30 6 C 5.1961 5.5 0.0 0
M  V30 7 C 6.0621 6.9999 0.0 0
M  V30 8 C 6.0621 6.0 0.0 0
M  V30 9 C 5.1961 4.4999 0.0 0
M  V30 10 Cl 6.9282 7.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 O 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\AB@JidRKAe`XRZPLRRHBBDhcHhhmEmEEhdUDhildhiXqqyEA@UAAEUSMUMS@@@@ !BbOrHoWx@_c~H?Hc|_`BHoWx@bOrHoWx@_c~H@h`BbGu~@Gx@b@JH_X`B_c~H_]^}bGu~Ox`B_c~H_Xa}b@JH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM02646

>  <Molecule Name 2>
BTM02646

>  <InChI>
InChI=1S/C23H24BrCl2N3O8S/c24-14-6-12(25)4-10(20(14)33)3-11-5-13(26)7-17(21(11)34)38-9-16(22(35)28-8-19(31)32)29-18(30)2-1-15(27)23(36)37/h4-7,15-16,33-34H,1-3,8-9,27H2,(H,28,35)(H,29,30)(H,31,32)(H,36,37)

>  <InChiKey>
MZWFKBQQGKQMSV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(O)C(CC=2C(O)=C(C=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H24BrCl2N3O8S

>  <Major_Isotope_Mass>
650.984453

>  <ALogP>
3.1668

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02646

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYBHZVUFOINFDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(O)C(CC=2C(O)=C(Br)C=C(Cl)C2)=CC(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C13H8Br2Cl2O2/c14-10-4-8(16)2-6(12(10)18)1-7-3-9(17)5-11(15)13(7)19/h2-5,18-19H,1H2

>  <Precursor_InChIKey>
TYBHZVUFOINFDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
423.8268

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0247 -0.5052 0.0 0
M  V30 16 C -0.8928 -0.0496 0.0 0
M  V30 17 C -0.0795 -1.909 0.0 0
M  V30 18 C -1.7521 -0.6031 0.0 0
M  V30 19 C -0.8254 -1.2429 0.0 0
M  V30 20 C -0.7456 -2.6549 0.0 0
M  V30 21 C -1.4915 -1.9888 0.0 0
M  V30 22 C -0.4397 -0.4074 0.0 0
M  V30 23 C -1.2886 -0.4924 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 25 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZKKBTdnRmUUUTuUUP@@ !BbOs~@Hb}oc}H?@a}?`@HoWx?ROqH?M]}bKu~Oxb}U{u~Owx?RKwWoUToWqX

>  <Molecule Name>
BTM02647

>  <Molecule Name 2>
BTM02647

>  <InChI>
InChI=1S/C16H24O7/c1-16(2)8-4-3-7(9(16)5-8)6-22-15-12(19)10(17)11(18)13(23-15)14(20)21/h3,8-13,15,17-19H,4-6H2,1-2H3,(H,20,21)

>  <InChiKey>
JMXZOOHOORNGDQ-UHFFFAOYSA-N

>  <SMILES>
O(CC=1C2C(C)(C)C(C2)CC1)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
-1.2192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02647

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
173670

>  <Precursor_SMILE>
OCC=1C2C(C)(C)C(C2)CC1

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

>  <Precursor_InChIKey>
RXBQNMWIQKOSCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0247 -0.5052 0.0 0
M  V30 8 C -0.8928 -0.0496 0.0 0
M  V30 9 C -0.0795 -1.909 0.0 0
M  V30 10 C -1.7521 -0.6031 0.0 0
M  V30 11 C -0.8254 -1.2429 0.0 0
M  V30 12 C -0.7456 -2.6549 0.0 0
M  V30 13 C -1.4915 -1.9888 0.0 0
M  V30 14 C -0.4397 -0.4074 0.0 0
M  V30 15 C -1.2886 -0.4924 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 13
M  V30 16 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddarbTRbcZLmTuUU@@@ !BOreUXGy?|Krw_Wy?|KtwoWy?_g|Ho[^}UV|?E`

>  <Molecule Name>
BTM02648

>  <Molecule Name 2>
BTM02648

>  <InChI>
InChI=1S/C10H16O4S/c1-10(2)8-4-3-7(9(10)5-8)6-14-15(11,12)13/h3,8-9H,4-6H2,1-2H3,(H,11,12,13)

>  <InChiKey>
RXRXHUPJXNAMDF-UHFFFAOYSA-N

>  <SMILES>
O(CC=1C2C(C)(C)C(C2)CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O4S

>  <Major_Isotope_Mass>
232.07693

>  <ALogP>
0.3767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02648

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
173670

>  <Precursor_SMILE>
OCC=1C2C(C)(C)C(C2)CC1

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3

>  <Precursor_InChIKey>
RXBQNMWIQKOSCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0247 -0.5052 0.0 0
M  V30 17 C -0.8928 -0.0496 0.0 0
M  V30 18 C -0.0795 -1.909 0.0 0
M  V30 19 C -1.7521 -0.6031 0.0 0
M  V30 20 C -0.8254 -1.2429 0.0 0
M  V30 21 C -0.7456 -2.6549 0.0 0
M  V30 22 C -1.4915 -1.9888 0.0 0
M  V30 23 C -0.4397 -0.4074 0.0 0
M  V30 24 C -1.2886 -0.4924 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 20 22
M  V30 26 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZ~rrpeYjVkUUUUSUUU@@@ !BBCvH_Kx?u{vHOWy?bKr~os^}bCtHOWx?oc|woWx?BKwWoWx?_c~HoS^}eZ?_E`

>  <Molecule Name>
BTM02649

>  <Molecule Name 2>
BTM02649

>  <InChI>
InChI=1S/C17H26O7/c1-17(2)9-4-3-8(10(17)7-9)5-6-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3,9-14,16,18-20H,4-7H2,1-2H3,(H,21,22)

>  <InChiKey>
ISBGVYSRAWZBGX-UHFFFAOYSA-N

>  <SMILES>
CC1(C)C2CC1CC=C2CCOC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O7

>  <Major_Isotope_Mass>
342.167853

>  <ALogP>
-0.9636

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02649

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)C2CC1CC=C2CCO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3

>  <Precursor_InChIKey>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0247 -0.5052 0.0 0
M  V30 9 C -0.8928 -0.0496 0.0 0
M  V30 10 C -0.0795 -1.909 0.0 0
M  V30 11 C -1.7521 -0.6031 0.0 0
M  V30 12 C -0.8254 -1.2429 0.0 0
M  V30 13 C -0.7456 -2.6549 0.0 0
M  V30 14 C -1.4915 -1.9888 0.0 0
M  V30 15 C -0.4397 -0.4074 0.0 0
M  V30 16 C -1.2886 -0.4924 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 14
M  V30 17 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddarTRbTuXuejijjj@@ !BPAYJK}]}_`A~O}]}_c~HoU^}_c}~Otb}u{uUKu|V

>  <Molecule Name>
BTM02650

>  <Molecule Name 2>
BTM02650

>  <InChI>
InChI=1S/C11H18O4S/c1-11(2)9-4-3-8(10(11)7-9)5-6-15-16(12,13)14/h3,9-10H,4-7H2,1-2H3,(H,12,13,14)

>  <InChiKey>
FHEDGKBQLRQPIX-UHFFFAOYSA-N

>  <SMILES>
CC1(C)C2CC1CC=C2CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O4S

>  <Major_Isotope_Mass>
246.09258

>  <ALogP>
0.6323

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02650

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)C2CC1CC=C2CCO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3

>  <Precursor_InChIKey>
ROKSAUSPJGWCSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 N -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@B`PSdmVR[efu{eqJSejjjj@`h@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGvH_P

>  <Molecule Name>
BTM02651

>  <Molecule Name 2>
BTM02651

>  <InChI>
InChI=1S/C13H17NO7/c1-5-2-3-6(14)4-7(5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,14H2,1H3,(H,18,19)

>  <InChiKey>
MCFUOJFGLINQGY-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(N)=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.2452

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02651

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(N)=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkIrJZIQSIZYJDRhyZjjj`BJ@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~H_Wx@bOrH@hb}_`BH?@

>  <Molecule Name>
BTM02652

>  <Molecule Name 2>
BTM02652

>  <InChI>
InChI=1S/C13H17NO7/c1-5-2-3-6(4-7(5)15)14-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,14-18H,1H3,(H,19,20)

>  <InChiKey>
HPZALLHWZYUUBW-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
0.0591

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02652

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(N)=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 N -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknB`CaLH@cIIChheeuZ`HH@@ !Brf@@JWy?mwspoWy?|Gsp_[^}|Gwp?OA|

>  <Molecule Name>
BTM02653

>  <Molecule Name 2>
BTM02653

>  <InChI>
InChI=1S/C7H9NO4S/c1-5-2-3-6(8)4-7(5)12-13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

>  <InChiKey>
GOAGYXMUVBZZQV-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(N)=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H9NO4S

>  <Major_Isotope_Mass>
203.025229

>  <ALogP>
1.1642

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02653

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(N)=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DB\bbtRTHju@DP@@ !B_`CW@h`Bu{wW?Gx?u{wWo]_|_c?WoP

>  <Molecule Name>
BTM02654

>  <Molecule Name 2>
BTM02654

>  <InChI>
InChI=1S/C9H11NO2/c1-6-3-4-8(5-9(6)12)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)

>  <InChiKey>
RFUORPICHNGUJN-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(NC(=O)C)=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
1.5276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02654

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(N)=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
DBFYESDCPWWCHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -3.4641 1.5 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rlbTgKUUUTAAU@@@ !Bo`BH@e_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}_c?W?Gx?bGwWoWx@bGt

>  <Molecule Name>
BTM02655

>  <Molecule Name 2>
BTM02655

>  <InChI>
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)

>  <InChiKey>
ADQJSAVCKZSGMK-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)C)C(C)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
0.6637

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02655

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)C)C(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C 0.0 2.25 0.0 0
M  V30 14 C -2.598 2.25 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJIJI]VhBBh@@ !BPA[JK}^}_`A~O}]}bKu~O}_|_c~Ho]^}_`BHoP

>  <Molecule Name>
BTM02656

>  <Molecule Name 2>
BTM02656

>  <InChI>
InChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)

>  <InChiKey>
NODSEPOUFZPJEQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)C)C(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
2.0731

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02656

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)C)C(C)C)O

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

>  <Precursor_InChIKey>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 2.25 0.0 0
M  V30 2 C 9.0932 1.5 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 O 9.0932 4.5 0.0 0
M  V30 9 C 6.4952 4.5 0.0 0
M  V30 10 O 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 3.75 0.0 0
M  V30 12 O 6.4952 6.0 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 3.8971 4.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 5.1961 -2.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 6.4952 -3.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C 6.4952 -4.5 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 C 7.7942 -5.25 0.0 0
M  V30 24 C 4.9952 -4.4999 0.0 0
M  V30 25 C 5.7452 -5.799 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 9.0932 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 9 11
M  V30 29 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAp@@HIrVkIMrsZ}jmtrIT}mUUUUUUUUT@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuWOT`B_e}~`Lb}R@J_rYVPR@I~W|b}

>  <Molecule Name>
BTM02657

>  <Molecule Name 2>
BTM02657

>  <InChI>
InChI=1S/C21H38O7/c1-5-7-13(9-10-14-12(2)8-6-11-21(14,3)4)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h12-18,20,22-24H,5-11H2,1-4H3,(H,25,26)

>  <InChiKey>
URYYZZOFSJNWGZ-UHFFFAOYSA-N

>  <SMILES>
C1(C(CCCC1C)(C)C)CCC(OC2OC(C(O)=O)C(C(C2O)O)O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H38O7

>  <Major_Isotope_Mass>
402.261754

>  <ALogP>
-1.6692

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02657

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVDMQAQCEBGIJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CCCC1C)(C)C)CCC(O)CCC

>  <Precursor_InChI>
InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3

>  <Precursor_InChIKey>
BVDMQAQCEBGIJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.2296

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.25 0.0 0
M  V30 2 O 4.098 -2.25 0.0 0
M  V30 3 O 1.098 -2.25 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 C 2.598 2.25 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 2.598 3.75 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 9.0932 -3.0 0.0 0
M  V30 16 C 6.2942 -2.2499 0.0 0
M  V30 17 C 7.0442 -3.549 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@R@HHpP@QddatRRTtbbceZjjjjj`@@ !BeR}_Eha}_`A~Oxa}u{vH?M_|bGwWoXc|_c~Ho_MxmGbHo]]}_c|

>  <Molecule Name>
BTM02658

>  <Molecule Name 2>
BTM02658

>  <InChI>
InChI=1S/C15H30O4S/c1-5-7-13(19-20(16,17)18)9-10-14-12(2)8-6-11-15(14,3)4/h12-14H,5-11H2,1-4H3,(H,16,17,18)

>  <InChiKey>
DRSXXYFLZQHQRK-UHFFFAOYSA-N

>  <SMILES>
C1(C(CCCC1C)(C)C)CCC(OS(O)(=O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H30O4S

>  <Major_Isotope_Mass>
306.18648

>  <ALogP>
-0.0733

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02658

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVDMQAQCEBGIJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CCCC1C)(C)C)CCC(O)CCC

>  <Precursor_InChI>
InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3

>  <Precursor_InChIKey>
BVDMQAQCEBGIJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.2296

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 N 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 O 18.1865 0.9999 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^XA@@O@DBNIMKHdfyYm_VuUUUUUTQQjjjjjZjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM02659

>  <Molecule Name 2>
BTM02659

>  <InChI>
InChI=1S/C30H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32)31-22-23-38-30-27(35)25(33)26(34)28(39-30)29(36)37/h25-28,30,33-35H,2-23H2,1H3,(H,31,32)(H,36,37)

>  <InChiKey>
JTYAGRQRKPBKRX-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H57NO8

>  <Major_Isotope_Mass>
559.408418

>  <ALogP>
-8.1025

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02659

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHFWUECSNJWBJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27)

>  <Precursor_InChIKey>
XHFWUECSNJWBJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
383.3763

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 -0.75 0.0 0
M  V30 2 O 33.0249 -2.049 0.0 0
M  V30 3 O 34.5249 0.549 0.0 0
M  V30 4 O 32.4759 0.0 0.0 0
M  V30 5 O 35.074 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 N 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 27.2798 1.4999 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 C 24.6817 0.0 0.0 0
M  V30 13 C 23.3826 -0.75 0.0 0
M  V30 14 C 22.0836 0.0 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooaR@NPQ`d`AFRRGIJYIIIIIIIIIKUTuUUUUUU@@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}

>  <Molecule Name>
BTM02660

>  <Molecule Name 2>
BTM02660

>  <InChI>
InChI=1S/C24H49NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30-31(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)

>  <InChiKey>
JMGCVAAKYMNFCR-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H49NO5S

>  <Major_Isotope_Mass>
463.333145

>  <ALogP>
-6.5066

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02660

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHFWUECSNJWBJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27)

>  <Precursor_InChIKey>
XHFWUECSNJWBJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
383.3763

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkpJ@JJ{KQkU[MX@cIDeDeEEMldeMKJjjYfjjZf@@ !Bb@KW@ha}uwvH@gx?upJH_Xa}uwu~@M]}_c~H@gx?upJH_]]}uwvH@m\B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM02661

>  <Molecule Name 2>
BTM02661

>  <InChI>
InChI=1S/C15H25N3O8S/c1-2-26-13(22)5-6-27-8-10(14(23)17-7-12(20)21)18-11(19)4-3-9(16)15(24)25/h9-10H,2-8,16H2,1H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)

>  <InChiKey>
WAABDASKIVXNCC-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25N3O8S

>  <Major_Isotope_Mass>
407.136236

>  <ALogP>
-2.3581

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02661

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JIGUQPWFLRLWPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC)C=C

>  <Precursor_InChI>
InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3

>  <Precursor_InChIKey>
JIGUQPWFLRLWPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
100.0524

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 1.0 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -1.732 1.5 0.0 0
M  V30 25 C -2.598 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 22 25
M  V30 25 1 9 11
M  V30 26 1 21 23
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ~sKNIQV}FuUUUUPQAP@@ !B_`CW@hc|bKu~`OC|upJH_Ha}_hC~@Gx?bOrH_Wx?bGwW_Wx?bOq~Oxa}uwvH_X`B

>  <Molecule Name>
BTM02662

>  <Molecule Name 2>
BTM02662

>  <InChI>
InChI=1S/C18H24O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13-16,18-21H,3,5-6,8-9H2,(H,22,23)

>  <InChiKey>
MGVCJMVPZGPWEV-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCCC2CCOC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O7

>  <Major_Isotope_Mass>
352.152203

>  <ALogP>
-1.1391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02662

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIHUOSMQBXJRER-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCCC2CCO

>  <Precursor_InChI>
InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2

>  <Precursor_InChIKey>
AIHUOSMQBXJRER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=2
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 1.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7 CFG=1
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 13 15
M  V30 18 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@R@HHpP@QddarTTRbqg^BmUTDPQCe@@ !BeR}_Eha}_`A~Oxa}_c~H_]]}_c~H?Gx?bGwW_Xa}bOp

>  <Molecule Name>
BTM02663

>  <Molecule Name 2>
BTM02663

>  <InChI>
InChI=1S/C12H16O4S/c13-17(14,15)16-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11H,3,5-6,8-9H2,(H,13,14,15)

>  <InChiKey>
FEMGUZYFZRVUCE-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCCC2CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O4S

>  <Major_Isotope_Mass>
256.07693

>  <ALogP>
0.4568

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02663

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIHUOSMQBXJRER-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCCC2CCO

>  <Precursor_InChI>
InChI=1S/C12H16O/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-2,4,7,11,13H,3,5-6,8-9H2

>  <Precursor_InChIKey>
AIHUOSMQBXJRER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 O 0.75 -2.049 0.0 0
M  V30 19 C -1.299 -1.5 0.0 0
M  V30 20 C -0.75 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkQR[efuzzDijjjjjj`@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_UToWqY@JWx?Ra@

>  <Molecule Name>
BTM02664

>  <Molecule Name 2>
BTM02664

>  <InChI>
InChI=1S/C12H22O8/c1-11(2,18)12(3,4)20-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15,18H,1-4H3,(H,16,17)

>  <InChiKey>
HBXGFYFIJKGWFX-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(C)O)(C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-1.3771

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02664

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVDFJHOHABJVEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(C)O)(C)(C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3

>  <Precursor_InChIKey>
IVDFJHOHABJVEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@J@LDYJsoA@DIK[KMljMSUUUMP@@ !B_`CW?M^}_`CW?K]}_hCW@hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM02665

>  <Molecule Name 2>
BTM02665

>  <InChI>
InChI=1S/C8H12O8S/c9-2(1-17)15-8-5(12)3(10)4(11)6(16-8)7(13)14/h3-6,8,10-12,17H,1H2,(H,13,14)

>  <InChiKey>
AQKKYLVMALQHFV-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CS

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12O8S

>  <Major_Isotope_Mass>
268.025288

>  <ALogP>
-1.7328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02665

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CS

>  <Precursor_InChI>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

>  <Precursor_InChIKey>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
91.9932

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 O 3.4641 -3.5 0.0 0
M  V30 16 O 5.1961 -3.5 0.0 0
M  V30 17 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@J@L\djsoA@DYHhdhhicDHuUUMTu@@@ !Bu?q~O}^}_`BH_]\BbOsW@hc|_c?W_Wx@_`A~O}\Bu?p

>  <Molecule Name>
BTM02666

>  <Molecule Name 2>
BTM02666

>  <InChI>
InChI=1S/C8H12O8S/c9-2(10)1-17-8-5(13)3(11)4(12)6(16-8)7(14)15/h3-6,8,11-13H,1H2,(H,9,10)(H,14,15)

>  <InChiKey>
HZNOBSQJLIUFLM-UHFFFAOYSA-N

>  <SMILES>
O=C(O)CSC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12O8S

>  <Major_Isotope_Mass>
268.025288

>  <ALogP>
-1.8019

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02666

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CS

>  <Precursor_InChI>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

>  <Precursor_InChIKey>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
91.9932

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 11.2583 0.0 0.0 0
M  V30 8 O 10.3923 -1.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpI@AFjsfkYKtX@b@QdbRTTJbfrRbeeUMTsUSTp@@ !BupJH@m]}bGwW@h`B_c?W_Wx@upKW@h`B_`CW_Wx@upJH@m]}bGu~@Gx?upI~@M]}

>  <Molecule Name>
BTM02667

>  <Molecule Name 2>
BTM02667

>  <InChI>
InChI=1S/C12H19N3O8S2/c13-6(12(22)23)1-2-8(16)15-7(4-24-25-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)

>  <InChiKey>
GMEIHXJDVKULBA-UHFFFAOYSA-N

>  <SMILES>
O=C(O)CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O8S2

>  <Major_Isotope_Mass>
397.061357

>  <ALogP>
-2.5171

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02667

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CS

>  <Precursor_InChI>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

>  <Precursor_InChIKey>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
91.9932

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFL`Bsa@HRVujZf@@ !BuwwW?Gx@uwwW?M]}_c?W?@

>  <Molecule Name>
BTM02668

>  <Molecule Name 2>
BTM02668

>  <InChI>
InChI=1S/C4H7NO3S/c6-3(2-9)5-1-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)

>  <InChiKey>
MGIYRFIHILVAPP-UHFFFAOYSA-N

>  <SMILES>
O=C(CS)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H7NO3S

>  <Major_Isotope_Mass>
149.014664

>  <ALogP>
-0.7672

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02668

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CS

>  <Precursor_InChI>
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

>  <Precursor_InChIKey>
CWERGRDVMFNCDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
91.9932

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ}xeMUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H_P

>  <Molecule Name>
BTM02669

>  <Molecule Name 2>
BTM02669

>  <InChI>
InChI=1S/C11H20O7/c1-3-4-5(2)17-11-8(14)6(12)7(13)9(18-11)10(15)16/h5-9,11-14H,3-4H2,1-2H3,(H,15,16)

>  <InChiKey>
VVWFRHOWJTXLIF-UHFFFAOYSA-N

>  <SMILES>
CC(CCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O7

>  <Major_Isotope_Mass>
264.120903

>  <ALogP>
-2.6288

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02669

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCC)O

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPzKKUUQU@@ !Bu@^KA?A|mwsp__A|_g?p?_A|

>  <Molecule Name>
BTM02670

>  <Molecule Name 2>
BTM02670

>  <InChI>
InChI=1S/C5H12O4S/c1-3-4-5(2)9-10(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)

>  <InChiKey>
GWOHECWKODFSHY-UHFFFAOYSA-N

>  <SMILES>
CC(CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O4S

>  <Major_Isotope_Mass>
168.04563

>  <ALogP>
-1.0329

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02670

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCC)O

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
JYVLIDXNZAXMDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 37.6721 4.5 0.0 0
M  V30 2 C 36.3731 3.75 0.0 0
M  V30 3 O 35.074 4.5 0.0 0
M  V30 4 C 36.3731 2.25 0.0 0
M  V30 5 O 35.074 1.5 0.0 0
M  V30 6 C 37.6721 1.5 0.0 0
M  V30 7 C 35.074 0.0 0.0 0
M  V30 8 O 38.9711 2.25 0.0 0
M  V30 9 C 37.6721 0.0 0.0 0
M  V30 10 N 33.775 -0.75 0.0 0 CHG=1
M  V30 11 C 36.3731 -0.75 0.0 0
M  V30 12 O 38.9711 -0.75 0.0 0
M  V30 13 C 32.4759 0.0 0.0 0
M  V30 14 C 33.025 -2.049 0.0 0
M  V30 15 C 34.525 -2.049 0.0 0
M  V30 16 O 36.3731 -2.25 0.0 0
M  V30 17 C 31.1769 -0.75 0.0 0
M  V30 18 C 29.8779 0.0 0.0 0
M  V30 19 N 28.5788 -0.75 0.0 0
M  V30 20 C 27.2798 0.0 0.0 0
M  V30 21 O 27.2798 1.5 0.0 0
M  V30 22 C 25.9807 -0.75 0.0 0
M  V30 23 C 24.6817 0.0 0.0 0
M  V30 24 C 23.3827 -0.75 0.0 0
M  V30 25 C 22.0836 0.0 0.0 0
M  V30 26 C 20.7846 -0.75 0.0 0
M  V30 27 C 19.4855 0.0 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8875 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 12.9903 -0.75 0.0 0
M  V30 33 C 11.6913 0.0 0.0 0
M  V30 34 C 10.3923 -0.75 0.0 0
M  V30 35 C 9.0932 0.0 0.0 0
M  V30 36 C 7.7942 -0.75 0.0 0
M  V30 37 C 6.4951 0.0 0.0 0
M  V30 38 C 5.1961 -0.75 0.0 0
M  V30 39 C 3.8971 0.0 0.0 0
M  V30 40 C 2.598 -0.75 0.0 0
M  V30 41 C 1.299 0.0 0.0 0
M  V30 42 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIIIIIIBJMUUUUUSUUUUUUU@@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW@hb}|wbt^Gx@bOrHoX`BbKu~Ox`BbKvH?Hb}bOrHoX`BbKvH?Hb}bOrHoX`BbKvH@hb}bOrHoX`BbKvH@`

>  <Molecule Name>
BTM02671

>  <Molecule Name 2>
BTM02671

>  <InChI>
InChI=1S/C33H64N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(36)34-25-23-26-35(2,3)32-30(39)28(37)29(38)31(42-32)33(40)41/h28-32,37-39H,4-26H2,1-3H3,(H-,34,36,40,41)/p+1

>  <InChiKey>
BOAYLRLYKOWZJD-UHFFFAOYSA-O

>  <SMILES>
C(=O)(NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H65N2O7

>  <Major_Isotope_Mass>
601.479177

>  <ALogP>
-9.4757

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02671

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MNAZHGAWPCLLGX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NCCCN(C)C)CCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C27H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h4-26H2,1-3H3,(H,28,30)

>  <Precursor_InChIKey>
MNAZHGAWPCLLGX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
424.4392

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.3703 -0.1398 0.0 0
M  V30 21 C -0.1567 -2.2417 0.0 0
M  V30 22 C -2.374 -1.2546 0.0 0
M  V30 23 C -0.9067 1.2866 0.0 0
M  V30 24 C -2.374 0.9747 0.0 0
M  V30 25 C -1.624 -2.5536 0.0 0
M  V30 26 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 2 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZNsRbUT[UUUUUUUUH@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_c|wO]]|SxuQ`Dox@c^gDu?FOuD

>  <Molecule Name>
BTM02672

>  <Molecule Name 2>
BTM02672

>  <InChI>
InChI=1S/C19H32O7/c1-10(5-7-12-8-6-11(2)19(12,3)4)9-25-18-15(22)13(20)14(21)16(26-18)17(23)24/h6,10,12-16,18,20-22H,5,7-9H2,1-4H3,(H,23,24)

>  <InChiKey>
VMOZTFHZGAXONK-UHFFFAOYSA-N

>  <SMILES>
C1(C(C(=CC1)C)(C)C)CCC(COC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O7

>  <Major_Isotope_Mass>
372.214803

>  <ALogP>
0.1359

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02672

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYVGAJHMMVDTDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C(=CC1)C)(C)C)CCC(CO)C

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,10,12,14H,5,7-9H2,1-4H3

>  <Precursor_InChIKey>
CYVGAJHMMVDTDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.3703 -0.1398 0.0 0
M  V30 13 C -0.1567 -2.2417 0.0 0
M  V30 14 C -2.374 -1.2546 0.0 0
M  V30 15 C -0.9067 1.2866 0.0 0
M  V30 16 C -2.374 0.9747 0.0 0
M  V30 17 C -1.624 -2.5536 0.0 0
M  V30 18 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddarbrbdRlEZjjjjd@@ !Bw{[A@JUopLZ_fZUogyeTvzUogyfMS}mTwpy`iYf_uwuKvp

>  <Molecule Name>
BTM02673

>  <Molecule Name 2>
BTM02673

>  <InChI>
InChI=1S/C13H24O4S/c1-10(9-17-18(14,15)16)5-7-12-8-6-11(2)13(12,3)4/h6,10,12H,5,7-9H2,1-4H3,(H,14,15,16)

>  <InChiKey>
GQEXHGNXAAVBGN-UHFFFAOYSA-N

>  <SMILES>
C1(C(C(=CC1)C)(C)C)CCC(COS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O4S

>  <Major_Isotope_Mass>
276.13953

>  <ALogP>
1.7318

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02673

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYVGAJHMMVDTDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C(=CC1)C)(C)C)CCC(CO)C

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,10,12,14H,5,7-9H2,1-4H3

>  <Precursor_InChIKey>
CYVGAJHMMVDTDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 1.732 1.5 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 2.598 3.0 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 O 2.598 4.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C 1.732 4.5 0.0 0
M  V30 19 O 1.732 5.5 0.0 0
M  V30 20 C 0.866 4.0 0.0 0
M  V30 21 C 0.866 6.0 0.0 0
M  V30 22 O 0.866 3.0 0.0 0
M  V30 23 C 0.0 4.5 0.0 0
M  V30 24 C 0.866 7.0 0.0 0
M  V30 25 C 0.0 5.5 0.0 0
M  V30 26 O -0.866 4.0 0.0 0
M  V30 27 O 1.732 7.5 0.0 0
M  V30 28 O 0.0 7.5 0.0 0
M  V30 29 O -0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 13
M  V30 30 1 15 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAH@@H|flu{NdrrkNk|lvsHs`mFuA@@DUUUMA@@@ !Boe~W_T`}UpJ~Wz`BewthOW@}UpJ~ww@BewvW_\b}om}H@kx@rCuH@gy_bOq~PL`}RCuW?Dc|r@H

>  <Molecule Name>
BTM02674

>  <Molecule Name 2>
BTM02674

>  <InChI>
InChI=1S/C20H20O9/c21-14-15(22)17(18(24)25)29-20(16(14)23)28-13-8-6-12(7-9-13)19(26)27-10-11-4-2-1-3-5-11/h1-9,14-17,20-23H,10H2,(H,24,25)

>  <InChiKey>
WUEJRHMEFMBRKC-UHFFFAOYSA-N

>  <SMILES>
C(OCC1=CC=CC=C1)(C=2C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9

>  <Major_Isotope_Mass>
404.110732

>  <ALogP>
1.336

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02674

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(OCC1=CC=CC=C1)(C=2C=CC(O)=CC2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

>  <Precursor_InChIKey>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 O 3.8971 1.5 0.0 0
M  V30 14 O 2.598 -0.75 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 C -1.299 -2.9999 0.0 0
M  V30 21 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 10 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@r@HHpPu`AFRRGQIYSIQIRUdju@AMP@@@@ !BStkfHKvWP@E_OhLwwT`_Og?~wTa__cuHOU]__cuWWw{|UsuWOU_|Up

>  <Molecule Name>
BTM02675

>  <Molecule Name 2>
BTM02675

>  <InChI>
InChI=1S/C14H12O6S/c15-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)20-21(16,17)18/h1-9H,10H2,(H,16,17,18)

>  <InChiKey>
IQGKPHAMMMLOIC-UHFFFAOYSA-N

>  <SMILES>
C(OCC1=CC=CC=C1)(C=2C=CC(OS(O)(=O)=O)=CC2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H12O6S

>  <Major_Isotope_Mass>
308.035459

>  <ALogP>
2.7454

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02675

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(OCC1=CC=CC=C1)(C=2C=CC(O)=CC2)=O

>  <Precursor_InChI>
InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

>  <Precursor_InChIKey>
MOZDKDIOPSPTBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.0786

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}rxeIruUUU@PT@@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bGvH_P

>  <Molecule Name>
BTM02676

>  <Molecule Name 2>
BTM02676

>  <InChI>
InChI=1S/C14H18O7/c1-6-3-4-7(2)8(5-6)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

>  <InChiKey>
UCVRYYALJPZMMN-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(C)=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.8602

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02676

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NKTOLZVEWDHZMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(C)=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
NKTOLZVEWDHZMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJIY]VhBB@@ !BeR}_Egx@bKwW@gx@u{wW?H`Bu?sWo]^}

>  <Molecule Name>
BTM02677

>  <Molecule Name 2>
BTM02677

>  <InChI>
InChI=1S/C8H10O4S/c1-6-3-4-7(2)8(5-6)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)

>  <InChiKey>
CLCCTVXAPVYLKM-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(C)=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
2.2696

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02677

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NKTOLZVEWDHZMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(C)=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
NKTOLZVEWDHZMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 O 16.4544 1.0 0.0 0
M  V30 16 C 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKGLbfbTTrVaRRRRRRRRPbcUUUTuUUUUUT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02678

>  <Molecule Name 2>
BTM02678

>  <InChI>
InChI=1S/C26H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h21-24,26,28-30H,2-19H2,1H3,(H,31,32)

>  <InChiKey>
VLHOLWGZQQIDIX-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCC)CCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O8

>  <Major_Isotope_Mass>
488.334918

>  <ALogP>
-6.8519

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02678

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCC)CCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <Precursor_InChIKey>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 0.0 0.0 0
M  V30 2 C 28.5788 -0.75 0.0 0
M  V30 3 O 28.5788 -2.2499 0.0 0
M  V30 4 C 27.2798 0.0 0.0 0
M  V30 5 N 25.9807 -0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 O 24.6817 1.5 0.0 0
M  V30 8 C 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesa`@B@PqIm[UUUUUUjfjjjjjj@@ !B_`BH@m\BuwwW?Gx@uwwW?M]}upKW_]\BuwwW?M]}upKW_]\BuwwW?M]}upKW_]\Buwt

>  <Molecule Name>
BTM02679

>  <Molecule Name 2>
BTM02679

>  <InChI>
InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)

>  <InChiKey>
MUNNIYAZGQGMQR-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCC)CCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H43NO3

>  <Major_Isotope_Mass>
369.324294

>  <ALogP>
-5.8863

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02679

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCC)CCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)

>  <Precursor_InChIKey>
VKOBVWXKNCXXDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 0.866 -3.0 0.0 0
M  V30 9 C 2.598 -3.0 0.0 0
M  V30 10 O 0.0 -3.5 0.0 0
M  V30 11 C 1.732 -3.5 0.0 0
M  V30 12 C 0.0 -4.5 0.0 0
M  V30 13 O 1.732 -4.5 0.0 0
M  V30 14 C 2.598 -5.0 0.0 0
M  V30 15 O 2.598 -6.0 0.0 0
M  V30 16 C 3.4641 -4.5 0.0 0
M  V30 17 C 3.4641 -6.5 0.0 0
M  V30 18 O 3.4641 -3.5 0.0 0
M  V30 19 C 4.3301 -5.0 0.0 0
M  V30 20 C 3.4641 -7.5 0.0 0
M  V30 21 C 4.3301 -6.0 0.0 0
M  V30 22 O 5.1961 -4.5 0.0 0
M  V30 23 O 2.598 -8.0 0.0 0
M  V30 24 O 4.3301 -8.0 0.0 0
M  V30 25 O 5.1961 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HdYtZmzMIem[]efvQJRUj@Hjjjih`@@ !Bb@JH_Wx@_c~H?M_|_`A~@Hc|u?rH_Wx@u?rw_Wz@u?rH?K_|uwu~`Gx@_c?W?M_|

>  <Molecule Name>
BTM02680

>  <Molecule Name 2>
BTM02680

>  <InChI>
InChI=1S/C15H18O10/c1-22-8-5-6(14(21)23-2)3-4-7(8)24-15-11(18)9(16)10(17)12(25-15)13(19)20/h3-5,9-12,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
HJOXCOZTISEDBB-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)OC)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O10

>  <Major_Isotope_Mass>
358.089997

>  <ALogP>
-0.2639

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02680

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)OC)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

>  <Precursor_InChIKey>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0579

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpPSo@BLddNbbRJfTYZ``bZ@@@ !BDITiWpJHOwx@_`JH@m]}b@A~@G{|bOsW@GxBb@KW@Gx

>  <Molecule Name>
BTM02681

>  <Molecule Name 2>
BTM02681

>  <InChI>
InChI=1S/C9H10O7S/c1-14-8-5-6(9(10)15-2)3-4-7(8)16-17(11,12)13/h3-5H,1-2H3,(H,11,12,13)

>  <InChiKey>
IWRNHPTWPBSQSA-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OS(O)(=O)=O)C=C1)OC)C(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O7S

>  <Major_Isotope_Mass>
262.014724

>  <ALogP>
1.1455

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02681

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)OC)C(OC)=O

>  <Precursor_InChI>
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3

>  <Precursor_InChIKey>
BVWTXUYLKBHMOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0579

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwqr@ANWjpQsO\@QdbbRTRRbtrrRTtljijfZZjijXDJP !BuwvH_]\B_c~H@m]}uwvH_Wx@u?q~Oxc|upJH@m]}_`BH_Wx@u?rH?Hc|uwvH_Xa}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM02682

>  <Molecule Name 2>
BTM02682

>  <InChI>
InChI=1S/C19H31N3O7S/c1-2-3-4-5-6-13(9-10-23)30-12-15(18(27)21-11-17(25)26)22-16(24)8-7-14(20)19(28)29/h5-6,10,13-15H,2-4,7-9,11-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/b6-5+

>  <InChiKey>
PYSDZYCMUNBKQL-AATRIKPKSA-N

>  <SMILES>
C(CC(/C=C/CCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31N3O7S

>  <Major_Isotope_Mass>
445.188271

>  <ALogP>
-2.6754

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02682

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZHHYXNZJDGDGPJ-BSWSSELBSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/CCCC)=O

>  <Precursor_InChI>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+

>  <Precursor_InChIKey>
ZHHYXNZJDGDGPJ-BSWSSELBSA-N

>  <Precursor_Major_Isotope_Mass>
138.1044

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -1.5 0.0 0
M  V30 17 O 0.866 -2.9999 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 8.6602 -0.4999 0.0 0
M  V30 20 C 7.7942 -1.9999 0.0 0
M  V30 21 C 0.0 -3.4999 0.0 0
M  V30 22 O 0.0 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 8.6602 -1.5 0.0 0
M  V30 25 C 0.0 -4.4999 0.0 0
M  V30 26 C -0.866 -2.9999 0.0 0
M  V30 27 O -1.732 -1.4999 0.0 0
M  V30 28 O 0.866 -4.9999 0.0 0
M  V30 29 O -0.866 -4.9999 0.0 0
M  V30 30 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 14
M  V30 31 1 20 24
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XA@@A@D@jemckdfVVU^[UgoeRsKijYjB`hB`jJf``@@ !B?c?WoTa}U?qH`oy_u{u~@H`}rGuW?Hc|`S~~@M^}bKu~@E_|U?rH?M_|bOsWoXb}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM02683

>  <Molecule Name 2>
BTM02683

>  <InChI>
InChI=1S/C21H23NO8/c23-15-16(24)18(20(26)27)30-19(17(15)25)22-14-9-5-4-8-13(14)21(28)29-11-10-12-6-2-1-3-7-12/h1-9,15-19,22-25H,10-11H2,(H,26,27)

>  <InChiKey>
KYQQEYPXOYXOHQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCCC1=CC=CC=C1)C2=CC=CC=C2NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23NO8

>  <Major_Isotope_Mass>
417.142367

>  <ALogP>
1.2893

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02683

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PXWNBAGCFUDYBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCCC1=CC=CC=C1)C2=CC=CC=C2N

>  <Precursor_InChI>
InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2

>  <Precursor_InChIKey>
PXWNBAGCFUDYBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1102

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkER[efu{eQJSejjjj@`X@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H?Gx?u{vH_P

>  <Molecule Name>
BTM02684

>  <Molecule Name 2>
BTM02684

>  <InChI>
InChI=1S/C13H14O8/c14-5-6-3-1-2-4-7(6)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h1-5,8-11,13,15-17H,(H,18,19)

>  <InChiKey>
ZFLOPNPEOJNESA-UHFFFAOYSA-N

>  <SMILES>
O=CC1=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O8

>  <Major_Isotope_Mass>
298.068867

>  <ALogP>
-0.4802

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02684

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMQUZDBALVYZAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CC1=CC=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

>  <Precursor_InChIKey>
SMQUZDBALVYZAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0367

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}rpeIruUUU@PT@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~wt`BrKuWO\b}R@I~Wp

>  <Molecule Name>
BTM02685

>  <Molecule Name 2>
BTM02685

>  <InChI>
InChI=1S/C14H18O7/c1-6-4-3-5-8(7(6)2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

>  <InChiKey>
VSWQCHSTKUUEID-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C)C=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.7328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02685

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C)C=CC=C1O

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJIQ]VhBB@@ !B|wbt^Hb}u{vH@ha}_`BH@gx?b@I~@Hb}

>  <Molecule Name>
BTM02686

>  <Molecule Name 2>
BTM02686

>  <InChI>
InChI=1S/C8H10O4S/c1-6-4-3-5-8(7(6)2)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)

>  <InChiKey>
HRRKAWMDGPWROH-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C)C=CC=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
2.1422

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02686

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C)C=CC=C1O

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
QWBBPBRQALCEIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiap@O@PSdmVR[efu~qJZjjjjj@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Xc|_c~H_P

>  <Molecule Name>
BTM02687

>  <Molecule Name 2>
BTM02687

>  <InChI>
InChI=1S/C10H19NO7/c1-2-4(11)3-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h4-8,10,12-14H,2-3,11H2,1H3,(H,15,16)

>  <InChiKey>
QGZHWHJJUUNHKH-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)N)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO7

>  <Major_Isotope_Mass>
265.116152

>  <ALogP>
-3.1304

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02687

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29275

>  <Precursor_SMILE>
C(C(CC)N)O

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3

>  <Precursor_InChIKey>
JCBPETKZIGVZRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=1
M  V30 8 N 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defB`NaLH@cIICeLmUUCD@@ !BmGos^xc|u?rH_X`B_`BH_Xc|

>  <Molecule Name>
BTM02688

>  <Molecule Name 2>
BTM02688

>  <InChI>
InChI=1S/C4H11NO4S/c1-2-4(5)3-9-10(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)

>  <InChiKey>
UATUYFCJVAFDRY-UHFFFAOYSA-N

>  <SMILES>
C(C(CC)N)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO4S

>  <Major_Isotope_Mass>
169.040879

>  <ALogP>
-1.5345

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02688

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29275

>  <Precursor_SMILE>
C(C(CC)N)O

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3

>  <Precursor_InChIKey>
JCBPETKZIGVZRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 N 0.4999 -1.366 0.0 0
M  V30 17 C -0.866 -0.9999 0.0 0
M  V30 18 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiap@O@PSdmVR[efu~aJZjjjjj@@ !B_`CW?Hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_ThP_c}@JP

>  <Molecule Name>
BTM02689

>  <Molecule Name 2>
BTM02689

>  <InChI>
InChI=1S/C10H19NO7/c1-10(2,11)3-17-9-6(14)4(12)5(13)7(18-9)8(15)16/h4-7,9,12-14H,3,11H2,1-2H3,(H,15,16)

>  <InChiKey>
LWIYPUQEXUKHNF-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(N)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO7

>  <Major_Isotope_Mass>
265.116152

>  <ALogP>
-2.2492

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02689

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBTVGIZVANVGBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(N)C)O

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

>  <Precursor_InChIKey>
CBTVGIZVANVGBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 N 0.4999 -1.366 0.0 0
M  V30 9 C -0.866 -0.9999 0.0 0
M  V30 10 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defB`NaLH@cIICeHmUT@@ !BaK_[ms}l@Fp?Xs}lv?@?XxSp

>  <Molecule Name>
BTM02690

>  <Molecule Name 2>
BTM02690

>  <InChI>
InChI=1S/C4H11NO4S/c1-4(2,5)3-9-10(6,7)8/h3,5H2,1-2H3,(H,6,7,8)

>  <InChiKey>
RGXZRDJYNDJZBY-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(N)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO4S

>  <Major_Isotope_Mass>
169.040879

>  <ALogP>
-0.6533

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02690

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBTVGIZVANVGBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(N)C)O

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

>  <Precursor_InChIKey>
CBTVGIZVANVGBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}kheQRuUUU@AL@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO@ox@M?sW?P

>  <Molecule Name>
BTM02691

>  <Molecule Name 2>
BTM02691

>  <InChI>
InChI=1S/C14H16O7/c1-2-7-3-5-8(6-4-7)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-6,9-12,14-17H,1H2,(H,18,19)

>  <InChiKey>
NRMQHWHRSWGNOR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O7

>  <Major_Isotope_Mass>
296.089603

>  <ALogP>
0.4395

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02691

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=C

>  <Precursor_InChI>
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

>  <Precursor_InChIKey>
FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0575

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzIKJUVh@I@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?

>  <Molecule Name>
BTM02692

>  <Molecule Name 2>
BTM02692

>  <InChI>
InChI=1S/C8H8O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)

>  <InChiKey>
IETVQHUKTKKBFF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OS(O)(=O)=O)C=C1)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O4S

>  <Major_Isotope_Mass>
200.01433

>  <ALogP>
1.8489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02692

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=C

>  <Precursor_InChI>
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

>  <Precursor_InChIKey>
FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
120.0575

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 N 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -1.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 -2.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 13.8564 -1.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHq@LBmlpYkn|@P`HrJIIJIJJJYKIYSRpoVjjjXF`hfi`@@ !B_c?WoXb}upJH@m^}bKwW@gx?b@KWoXb}u{vH_Wx@_c?W@gx?bOrH@m^}u{u~@M\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM02693

>  <Molecule Name 2>
BTM02693

>  <InChI>
InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
WSGBVCNCZSZCGE-UHFFFAOYSA-N

>  <SMILES>
C1(CCNC(=S)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26N4O6S2

>  <Major_Isotope_Mass>
470.129377

>  <ALogP>
0.058

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02693

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isothiocyanate

>  <Reaction>
BTMR0220

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZJDOKYDEWTZSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCN=C=S)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

>  <Precursor_InChIKey>
IZJDOKYDEWTZSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0455

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 1.732 1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C 0.0 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ}kJxeMzuUUUUPPD@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~`M\}U?qW?Gx@uswWOU_|U?sWOP

>  <Molecule Name>
BTM02694

>  <Molecule Name 2>
BTM02694

>  <InChI>
InChI=1S/C17H24O7/c1-2-6-11(9-10-7-4-3-5-8-10)23-17-14(20)12(18)13(19)15(24-17)16(21)22/h3-5,7-8,11-15,17-20H,2,6,9H2,1H3,(H,21,22)

>  <InChiKey>
NDOBMXGCONKWFW-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)CC(CCC)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
-0.9435

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02694

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FCURFTSXOIATDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)CC(CCC)O

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3

>  <Precursor_InChIKey>
FCURFTSXOIATDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 1.299 1.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 C 1.299 4.5 0.0 0
M  V30 15 C 0.0 2.25 0.0 0
M  V30 16 C 0.0 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddatRTRV]yZjhH@aR`@ !BeR}_Ehb}_`A~Oxb}u{vH@m\BbGu~@M^}bOrH@gx@

>  <Molecule Name>
BTM02695

>  <Molecule Name 2>
BTM02695

>  <InChI>
InChI=1S/C11H16O4S/c1-2-6-11(15-16(12,13)14)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,12,13,14)

>  <InChiKey>
KPDWILUFOMGSQG-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1)CC(CCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O4S

>  <Major_Isotope_Mass>
244.07693

>  <ALogP>
0.6524

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02695

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FCURFTSXOIATDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1)CC(CCC)O

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-2-6-11(12)9-10-7-4-3-5-8-10/h3-5,7-8,11-12H,2,6,9H2,1H3

>  <Precursor_InChIKey>
FCURFTSXOIATDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -5.25 0.0 0
M  V30 2 C 6.4952 -4.5 0.0 0
M  V30 3 O 5.1961 -5.25 0.0 0
M  V30 4 C 6.4952 -3.0 0.0 0
M  V30 5 O 5.1961 -2.25 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 7.7942 -0.75 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 O 9.0932 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 6.4952 1.5 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 C 1.848 -2.049 0.0 0
M  V30 17 C 3.348 -2.049 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.25 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0
M  V30 24 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkYEMDhidmIcDeaJjujjjjj`@h@@ !BBKtH?Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_N\}O`@wHc\bO`CW?@

>  <Molecule Name>
BTM02696

>  <Molecule Name 2>
BTM02696

>  <InChI>
InChI=1S/C17H24O7/c1-9-4-6-10(7-5-9)8-17(2,3)24-16-13(20)11(18)12(19)14(23-16)15(21)22/h4-7,11-14,16,18-20H,8H2,1-3H3,(H,21,22)

>  <InChiKey>
WJLSIDBTRQOUKW-UHFFFAOYSA-N

>  <SMILES>
O(C(CC1=CC=C(C=C1)C)(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
0.9707

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02696

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LABNAHQUILHURR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC1=CC=C(C=C1)C)(C)C

>  <Precursor_InChI>
InChI=1S/C11H16O/c1-9-4-6-10(7-5-9)8-11(2,3)12/h4-7,12H,8H2,1-3H3

>  <Precursor_InChIKey>
LABNAHQUILHURR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 2.598 0.9999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 3.4641 1.4999 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 4.3301 0.9999 0.0 0
M  V30 24 O 3.4641 2.4999 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`X@H`PSdmV\whyyEMDhidmBeDeEAJZjjjfjjYh@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwvH@m_|_`CW?Gx@u{vH@m_|bGu~@M^}_`@

>  <Molecule Name>
BTM02697

>  <Molecule Name 2>
BTM02697

>  <InChI>
InChI=1S/C13H19NO12/c15-5(16)3-14(4-6(17)18)2-1-7(19)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h8-11,13,20-22H,1-4H2,(H,15,16)(H,17,18)(H,23,24)

>  <InChiKey>
CSTLFMXHFJKCPB-UHFFFAOYSA-N

>  <SMILES>
C(CCN(CC(=O)O)CC(=O)O)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19NO12

>  <Major_Isotope_Mass>
381.090725

>  <ALogP>
-2.8656

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02697

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCN(CC(=O)O)CC(=O)O)(=O)O

>  <Precursor_InChI>
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <Precursor_InChIKey>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0586

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 N 3.4641 -0.5 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 -2.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 1.732 -1.4999 0.0 0
M  V30 23 O 2.598 -3.0 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`X@@`PSdmV]UhyyEMDhidmBhdhcAJZjjjfjiih@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}_c?WoXa}_c}~O}^}bGvH_X`B_c|

>  <Molecule Name>
BTM02698

>  <Molecule Name 2>
BTM02698

>  <InChI>
InChI=1S/C13H19NO12/c15-5(16)1-2-14(3-6(17)18)4-7(19)25-13-10(22)8(20)9(21)11(26-13)12(23)24/h8-11,13,20-22H,1-4H2,(H,15,16)(H,17,18)(H,23,24)

>  <InChiKey>
KFVDLXMVGIQAEE-UHFFFAOYSA-N

>  <SMILES>
C(CCN(CC(=O)O)CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19NO12

>  <Major_Isotope_Mass>
381.090725

>  <ALogP>
-2.8656

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02698

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCN(CC(=O)O)CC(=O)O)(=O)O

>  <Precursor_InChI>
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <Precursor_InChIKey>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0586

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 3.5 0.0 0
M  V30 2 C 1.732 2.5 0.0 0
M  V30 3 O 0.866 1.9999 0.0 0
M  V30 4 C 2.598 2.0 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 3.4641 0.5 0.0 0
M  V30 8 O 3.4641 3.5 0.0 0
M  V30 9 C 4.3301 1.9999 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 5.1961 2.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 O 5.1961 0.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 6.0621 0.0 0.0 0
M  V30 21 O 5.1961 -1.4999 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek`XDI@PSfoYKUhyrgHiheELiEdmEDxISUUUUUSMM@@@ !B_`CW?Hc|bGu~@H`Bu?rH@ha}_`A~@LhPPBe~Oxc|PA[JK}^}mGoJDOM{PBe~Oxa}u{t

>  <Molecule Name>
BTM02699

>  <Molecule Name 2>
BTM02699

>  <InChI>
InChI=1S/C13H19NO12/c15-5(16)1-2-14(3-6(17)18,4-7(19)20)12-10(23)8(21)9(22)11(26-12)13(24)25/h8-12,21-23H,1-4H2,(H3-,15,16,17,18,19,20,24,25)/p+1

>  <InChiKey>
PHRAGZUCTSDBLO-UHFFFAOYSA-O

>  <SMILES>
C(CC[N+](CC(=O)O)(CC(=O)O)C1OC(C(O)=O)C(C(C1O)O)O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20NO12

>  <Major_Isotope_Mass>
382.09855

>  <ALogP>
-4.4714

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02699

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCN(CC(=O)O)CC(=O)O)(=O)O

>  <Precursor_InChI>
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <Precursor_InChIKey>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0586

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.4999 0.0 0
M  V30 3 O 6.0621 -1.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.0621 0.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 O 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqQp@BV@bRcAcdTrbRbLrTZjiijX@@ !BuwwW?Gx?uwu~O}_|bGwW_Xc|_c?W@gx@uwwW@m]}_c?W?@

>  <Molecule Name>
BTM02700

>  <Molecule Name 2>
BTM02700

>  <InChI>
InChI=1S/C9H14N2O7/c12-6(10-3-7(13)14)1-2-11(4-8(15)16)5-9(17)18/h1-5H2,(H,10,12)(H,13,14)(H,15,16)(H,17,18)

>  <InChiKey>
DHKAAMJTUUODQG-UHFFFAOYSA-N

>  <SMILES>
C(CCN(CC(=O)O)CC(=O)O)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N2O7

>  <Major_Isotope_Mass>
262.080101

>  <ALogP>
-1.9

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02700

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCN(CC(=O)O)CC(=O)O)(=O)O

>  <Precursor_InChI>
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <Precursor_InChIKey>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0586

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 -3.0 0.0 0
M  V30 2 C 6.0621 -2.0 0.0 0
M  V30 3 O 6.9282 -1.5 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 N 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 8.6602 -0.5 0.0 0
M  V30 15 O 7.7942 0.9999 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqQp@BJ@bUgAcdTrbRbrbLZjijZX@@ !BupI~@M]}_c?W_Xa}upJH@gx@uwvH_]\Bb@I~O}]}_c?W@`

>  <Molecule Name>
BTM02701

>  <Molecule Name 2>
BTM02701

>  <InChI>
InChI=1S/C9H14N2O7/c12-6(10-3-8(15)16)4-11(5-9(17)18)2-1-7(13)14/h1-5H2,(H,10,12)(H,13,14)(H,15,16)(H,17,18)

>  <InChiKey>
MCCIDLYHPAJJOT-UHFFFAOYSA-N

>  <SMILES>
C(CCN(CC(=O)O)CC(=O)NCC(O)=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N2O7

>  <Major_Isotope_Mass>
262.080101

>  <ALogP>
-1.9

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02701

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCN(CC(=O)O)CC(=O)O)(=O)O

>  <Precursor_InChI>
InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)

>  <Precursor_InChIKey>
UWRBFYBQPCJRRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0586

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 9.2432 4.7141 0.0 0
M  V30 5 C 11.5413 4.7141 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 7.8337 5.2272 0.0 0
M  V30 8 C 9.9932 6.0132 0.0 0
M  V30 9 C 8.0942 3.75 0.0 0
M  V30 10 C 13.0414 4.7141 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 9.7327 7.4904 0.0 0
M  V30 14 C 13.3018 6.1914 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 C 11.1423 8.0034 0.0 0
M  V30 19 C 11.8923 6.7044 0.0 0
M  V30 20 C 14.6009 6.9414 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9904 -0.75 0.0 0
M  V30 24 C 12.4413 8.7534 0.0 0
M  V30 25 C 13.1913 7.4544 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 C 13.502 9.8141 0.0 0
M  V30 29 C 12.0531 10.2023 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 18 19
M  V30 37 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\NH@E@`VOBgod\P@cIEDiDileDhidbeLhYYDetMUUUUSUMUUSTu@@@ !B@Gz}bBsGKI`?_m^}XNkRcvBeoXb}uxb}bOp?_osWOwyH?Db}_`B}u{vHo]\@_`A~Owx?_`A~_c~}bKvHo]\BbC}~o]^}b@

>  <Molecule Name>
BTM02702

>  <Molecule Name 2>
BTM02702

>  <InChI>
InChI=1S/C25H43N3O7S/c1-14-5-7-19(25(4,35)10-9-16-15(14)11-24(16,2)3)36-13-18(22(32)27-12-21(30)31)28-20(29)8-6-17(26)23(33)34/h14-19,35H,5-13,26H2,1-4H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
PMUZADXRXGMKKK-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CC2C1CCC(C)(O)C(CCC2C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H43N3O7S

>  <Major_Isotope_Mass>
529.282172

>  <ALogP>
-1.515

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02702

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RBQQAPZKUGJMCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CC2C1CCC3(C)OC3CCC2C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h10-13H,5-9H2,1-4H3

>  <Precursor_InChIKey>
RBQQAPZKUGJMCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 9.2432 4.7141 0.0 0
M  V30 5 C 11.5413 4.7141 0.0 0
M  V30 6 C 9.0328 3.116 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 7.766 4.4537 0.0 0
M  V30 9 C 9.9932 6.0132 0.0 0
M  V30 10 C 13.0413 4.7141 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 9.7327 7.4904 0.0 0
M  V30 14 C 13.3018 6.1914 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 C 11.1423 8.0034 0.0 0
M  V30 19 C 13.8148 7.6009 0.0 0
M  V30 20 C 11.8923 6.7044 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6553 9.413 0.0 0
M  V30 25 C 12.4053 8.1139 0.0 0
M  V30 26 C 15.3091 7.4701 0.0 0
M  V30 27 C 14.6752 8.8296 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 18 20
M  V30 37 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\NH@E@`^OBgod\P@cIEHeEideDhidiBfhiYEedMUUUUSUMUUSTu@@@ !Bb@KW?ANXXNkRc}^}OwxlfHb}u?q~OvBeR@KWoXa}u{vH@`A~_`A~O}_|_c}~@Gx@@Gy~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM02703

>  <Molecule Name 2>
BTM02703

>  <InChI>
InChI=1S/C25H43N3O7S/c1-14-5-7-19(29)25(4,10-9-16-15(14)11-24(16,2)3)36-13-18(22(33)27-12-21(31)32)28-20(30)8-6-17(26)23(34)35/h14-19,29H,5-13,26H2,1-4H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
KRRHDVAUVBRHEQ-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CC2C1CCC(C)(C(O)CCC2C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H43N3O7S

>  <Major_Isotope_Mass>
529.282172

>  <ALogP>
-1.515

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02703

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RBQQAPZKUGJMCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CC2C1CCC3(C)OC3CCC2C

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h10-13H,5-9H2,1-4H3

>  <Precursor_InChIKey>
RBQQAPZKUGJMCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.0 -1.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C -1.7217 -1.8363 0.0 0
M  V30 19 C -0.8492 -2.086 0.0 0
M  V30 20 C 0.0 -2.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -1.2024 -3.5826 0.0 0
M  V30 23 C -2.2136 -0.8814 0.0 0
M  V30 24 C -2.7478 -1.7955 0.0 0
M  V30 25 C -1.6935 -1.3916 0.0 0
M  V30 26 C -1.7873 -2.7224 0.0 0
M  V30 27 C -0.2079 -3.4781 0.0 0
M  V30 28 C -2.7247 -1.3641 0.0 0
M  V30 29 C -2.232 -2.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 19 20
M  V30 31 1 21 25
M  V30 32 1 22 26
M  V30 33 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekhPN@@@DBNIMKLbfbTTrVtTbTbb\DTRrJFjfjVZjjjjjjjjjj@@@ !B[Skm^[{\hgimNky\{Wf~wBIz[SkmNk{\ompp@fZBjhvC_cpn_m@|KofbEg|}JZjMa{RC_lhrX`T

>  <Molecule Name>
BTM02704

>  <Molecule Name 2>
BTM02704

>  <InChI>
InChI=1S/C22H34O7/c1-19(2)6-5-10(22-12-7-11(20(22,3)4)8-21(12,19)22)9-28-18-15(25)13(23)14(24)16(29-18)17(26)27/h10-16,18,23-25H,5-9H2,1-4H3,(H,26,27)

>  <InChiKey>
FVHAMTPYDSVEIF-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCC(COC2OC(C(O)=O)C(C(C2O)O)O)C34C5CC(CC135)C4(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34O7

>  <Major_Isotope_Mass>
410.230453

>  <ALogP>
-1.0461

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02704

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJFICIAGRWSYBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCC(CO)C23C4CC(CC124)C3(C)C

>  <Precursor_InChI>
InChI=1S/C16H26O/c1-13(2)6-5-10(9-17)16-12-7-11(14(16,3)4)8-15(12,13)16/h10-12,17H,5-9H2,1-4H3

>  <Precursor_InChIKey>
SJFICIAGRWSYBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C 0.0 -1.5 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C -1.7217 -1.8363 0.0 0
M  V30 11 C -0.8492 -2.086 0.0 0
M  V30 12 C 0.0 -2.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -1.2024 -3.5826 0.0 0
M  V30 15 C -2.2136 -0.8814 0.0 0
M  V30 16 C -2.7478 -1.7955 0.0 0
M  V30 17 C -1.6935 -1.3916 0.0 0
M  V30 18 C -1.7873 -2.7224 0.0 0
M  V30 19 C -0.2079 -3.4781 0.0 0
M  V30 20 C -2.7247 -1.3641 0.0 0
M  V30 21 C -2.232 -2.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 11 12
M  V30 22 1 13 17
M  V30 23 1 14 18
M  V30 24 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjc@R@HHpP@QddarbdRdTSbmFCZMdkUUUUUUU@@@ !BoOxn_SwIcgsQ_^|UZ]wetkq~?QE~}wtQnnti@@HVy]Jxl{q~ePumN`

>  <Molecule Name>
BTM02705

>  <Molecule Name 2>
BTM02705

>  <InChI>
InChI=1S/C16H26O4S/c1-13(2)6-5-10(9-20-21(17,18)19)16-12-7-11(14(16,3)4)8-15(12,13)16/h10-12H,5-9H2,1-4H3,(H,17,18,19)

>  <InChiKey>
VZLKFOWOFFVKSA-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCC(COS(O)(=O)=O)C23C4CC(CC124)C3(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O4S

>  <Major_Isotope_Mass>
314.15518

>  <ALogP>
0.5498

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02705

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJFICIAGRWSYBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCC(CO)C23C4CC(CC124)C3(C)C

>  <Precursor_InChI>
InChI=1S/C16H26O/c1-13(2)6-5-10(9-17)16-12-7-11(14(16,3)4)8-15(12,13)16/h10-12,17H,5-9H2,1-4H3

>  <Precursor_InChIKey>
SJFICIAGRWSYBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkYEMDhidmMDbIR\mUUUPDE@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|usuW?@

>  <Molecule Name>
BTM02706

>  <Molecule Name 2>
BTM02706

>  <InChI>
InChI=1S/C14H18O7/c1-6-3-4-8(7(2)5-6)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

>  <InChiKey>
NLZMVQLNAYRNEI-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C(C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.8602

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02706

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPzJIE]VhBB@@ !BmGos^}\BbOsW_]_|_c?WoWx@u{u~O}]}

>  <Molecule Name>
BTM02707

>  <Molecule Name 2>
BTM02707

>  <InChI>
InChI=1S/C8H10O4S/c1-6-3-4-8(7(2)5-6)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)

>  <InChiKey>
APHMMCXRJZOPMO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C(C)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
2.2696

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02707

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
KUFFULVDNCHOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.348 0.0178 0.0 0
M  V30 16 C -3.4475 -1.5779 0.0 0
M  V30 17 C -4.3865 0.9984 0.0 0
M  V30 18 C -5.4651 -0.8388 0.0 0
M  V30 19 C -4.758 -2.0635 0.0 0
M  V30 20 C -4.4992 -1.0976 0.0 0
M  V30 21 C -5.7239 -1.8047 0.0 0
M  V30 22 C -4.0117 -0.317 0.0 0
M  V30 23 C -3.5348 -1.1669 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}swBTgJRmUUUUMUUP@@ !BO{y}u{vH?Hc_okwp_]]}bOqHw{x?_`C~oXc|ROpwOPb@@PC~fM_|urSdIFl

>  <Molecule Name>
BTM02708

>  <Molecule Name 2>
BTM02708

>  <InChI>
InChI=1S/C16H24O7/c1-6-8-4-7(16(8,2)3)5-9(6)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h7-13,15,17-19H,1,4-5H2,2-3H3,(H,20,21)

>  <InChiKey>
YOCZZGSJGHWTJB-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2C(C)(C)C(C2)C1=C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24O7

>  <Major_Isotope_Mass>
328.152203

>  <ALogP>
-0.8483

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02708

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
217419

>  <Precursor_SMILE>
OC1CC2C(C)(C)C(C2)C1=C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3

>  <Precursor_InChIKey>
LCYXQUJDODZYIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.9999 0.0 0
M  V30 2 O -0.1339 1.0 0.0 0
M  V30 3 O 1.866 0.9999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 0.866 1.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0065 -1.5244 0.0 0
M  V30 8 C -0.8811 0.0179 0.0 0
M  V30 9 C 0.8364 -2.048 0.0 0
M  V30 10 C -1.2939 -2.0635 0.0 0
M  V30 11 C -2.001 -0.8388 0.0 0
M  V30 12 C -1.0351 -1.0976 0.0 0
M  V30 13 C -2.2598 -1.8047 0.0 0
M  V30 14 C -0.1154 -1.0657 0.0 0
M  V30 15 C -0.5735 -0.346 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 11 12
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTVfbmJLmUMUU@@@ !BDMViW?qHO{x@?oqH@c\}BH@A@OzXupKWINPdZp

>  <Molecule Name>
BTM02709

>  <Molecule Name 2>
BTM02709

>  <InChI>
InChI=1S/C10H16O4S/c1-6-8-4-7(10(8,2)3)5-9(6)14-15(11,12)13/h7-9H,1,4-5H2,2-3H3,(H,11,12,13)

>  <InChiKey>
XLJOCNRYQNWDPK-UHFFFAOYSA-N

>  <SMILES>
O(C1CC2C(C)(C)C(C2)C1=C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O4S

>  <Major_Isotope_Mass>
232.07693

>  <ALogP>
0.7476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02709

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
217419

>  <Precursor_SMILE>
OC1CC2C(C)(C)C(C2)C1=C

>  <Precursor_InChI>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3

>  <Precursor_InChIKey>
LCYXQUJDODZYIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ap@@HIrVkIMrsZ~skBTuUUUUUSP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_Gx@Mst

>  <Molecule Name>
BTM02710

>  <Molecule Name 2>
BTM02710

>  <InChI>
InChI=1S/C16H28O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h10-14,16-19H,1,4-8H2,2-3H3,(H,20,21)

>  <InChiKey>
KOBTWGJSOUYXIM-UHFFFAOYSA-N

>  <SMILES>
C=C(CCCC(CCOC1OC(C(O)=O)C(C(C1O)O)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-1.0641

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02710

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGQFVRIQXUFPAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(CCCC(CCO)C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3

>  <Precursor_InChIKey>
JGQFVRIQXUFPAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=2
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\B`HSB@HrRPyJKIQZjjihz`@ !Bu@^KA?A|mwsp__A||Gwp_Gy?|Gwp_OA}|Gq~_p

>  <Molecule Name>
BTM02711

>  <Molecule Name 2>
BTM02711

>  <InChI>
InChI=1S/C10H20O4S/c1-9(2)5-4-6-10(3)7-8-14-15(11,12)13/h10H,1,4-8H2,2-3H3,(H,11,12,13)

>  <InChiKey>
STELDKIKRDJZCM-UHFFFAOYSA-N

>  <SMILES>
C=C(CCCC(CCOS(O)(=O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.5318

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02711

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JGQFVRIQXUFPAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(CCCC(CCO)C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3

>  <Precursor_InChIKey>
JGQFVRIQXUFPAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -5.1961 -0.4999 0.0 0
M  V30 18 N -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQp@@q@`gIZldwKMkwJIR\mUUUPDD@@@ !B_`CW@hc|bKu~`@c|u?rH_Hb}_hC~@Gx?bOrHo]]}_c~H@gx?uwt

>  <Molecule Name>
BTM02712

>  <Molecule Name 2>
BTM02712

>  <InChI>
InChI=1S/C11H14N2O7/c12-9-4(2-1-3-13-9)19-11-7(16)5(14)6(15)8(20-11)10(17)18/h1-3,5-8,11,14-16H,(H2,12,13)(H,17,18)

>  <InChiKey>
OVGGFGNDUJTQTE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N=CC=C1)N)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14N2O7

>  <Major_Isotope_Mass>
286.080101

>  <ALogP>
-1.4703

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02712

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BMTSZVZQNMNPCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)

>  <Precursor_InChIKey>
BMTSZVZQNMNPCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.048

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 N -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQp@IN@`gMVbdwKMkvrIR\mUUUPDD@@@ !B_c?WoXa}bOq~Oxb}u{vHoX`B_c}~Owx@bGwW?Hc|_`BHoWx@b@H

>  <Molecule Name>
BTM02713

>  <Molecule Name 2>
BTM02713

>  <InChI>
InChI=1S/C11H14N2O7/c14-4-2-1-3-12-9(4)13-10-7(17)5(15)6(16)8(20-10)11(18)19/h1-3,5-8,10,14-17H,(H,12,13)(H,18,19)

>  <InChiKey>
ISKUFXHORAQZBB-UHFFFAOYSA-N

>  <SMILES>
OC1=C(N=CC=C1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14N2O7

>  <Major_Isotope_Mass>
286.080101

>  <ALogP>
-1.166

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02713

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BMTSZVZQNMNPCT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C5H6N2O/c6-5-4(8)2-1-3-7-5/h1-3,8H,(H2,6,7)

>  <Precursor_InChIKey>
BMTSZVZQNMNPCT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.048

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@@`PSdmVR[efu{gQJSejjjjB@h@@ !B_`CW?Hc|bKu~`OC|u?rH_Hb}_hA~@Gx?bOrwoXb}M?p~Owz?bKvHoP

>  <Molecule Name>
BTM02714

>  <Molecule Name 2>
BTM02714

>  <InChI>
InChI=1S/C13H17NO7/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,14H2,1H3,(H,18,19)

>  <InChiKey>
BJVPWAARMIHKAB-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N)C=CC(=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.2452

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02714

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC(=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkAR[efu{gqJSejjjjB@h@@ !BU{uW@gy_RKuWoWy_U?q~Wtb}U{uWoT`B_e~~@D`}epIH@d`BRGuH@`

>  <Molecule Name>
BTM02715

>  <Molecule Name 2>
BTM02715

>  <InChI>
InChI=1S/C13H17NO7/c1-5-2-3-6(7(15)4-5)14-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,14-18H,1H3,(H,19,20)

>  <InChiKey>
XVADJWUCJKIKEY-UHFFFAOYSA-N

>  <SMILES>
OC1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
0.0591

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02715

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC(=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 N -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknB`AaLH@cIIChhleuZ``H@@ !Be\|_Egy@rKvW@kx@U{wH@m^BUpIWoU\}

>  <Molecule Name>
BTM02716

>  <Molecule Name 2>
BTM02716

>  <InChI>
InChI=1S/C7H9NO4S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

>  <InChiKey>
GPTSZAHSUPYUKY-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N)C=CC(=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H9NO4S

>  <Major_Isotope_Mass>
203.025229

>  <ALogP>
1.1642

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02716

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC(=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 O -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DCdf^Y~UZ``H@@ !BUpI~PI^}r@J~@Hc]epIH@d`BRKuH@`

>  <Molecule Name>
BTM02717

>  <Molecule Name 2>
BTM02717

>  <InChI>
InChI=1S/C9H11NO2/c1-6-3-4-8(9(12)5-6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)

>  <InChiKey>
HTVPAACTHAQQAS-UHFFFAOYSA-N

>  <SMILES>
OC1=C(NC(=O)C)C=CC(=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
1.5276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02717

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(N)C=CC(=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
HCPJEHJGFKWRFM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 6.9282 1.5 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 C 7.7942 1.0 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 C 4.3301 3.0 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 3.4641 4.5 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ}njISUUUUSUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwsW_C\}uwpwO]]|

>  <Molecule Name>
BTM02718

>  <Molecule Name 2>
BTM02718

>  <InChI>
InChI=1S/C15H26O7/c1-3-5-6-7-8-9(4-2)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h4,9-13,15-18H,2-3,5-8H2,1H3,(H,19,20)

>  <InChiKey>
ONNMKNHXCFDPMH-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-2.8366

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02718

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)C=C

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

>  <Precursor_InChIKey>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPzIYIKUSUTUP@ !Bu@^KA{]||Grw_Wy?mwsp?[]}mwrw_[]|mwt

>  <Molecule Name>
BTM02719

>  <Molecule Name 2>
BTM02719

>  <InChI>
InChI=1S/C9H18O4S/c1-3-5-6-7-8-9(4-2)13-14(10,11)12/h4,9H,2-3,5-8H2,1H3,(H,10,11,12)

>  <InChiKey>
UIAWYOFEYYDBDV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OS(O)(=O)=O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
-1.2407

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02719

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)C=C

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

>  <Precursor_InChIKey>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -1.299 1.5 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}sHeIJuUUU@QD@@@ !B_e}HoU^}U?q~W}^}RCuW_Y\B_e}~Wwy@U{uW@d`B?lBWoTD@RCvh``

>  <Molecule Name>
BTM02720

>  <Molecule Name 2>
BTM02720

>  <InChI>
InChI=1S/C14H18O7/c1-6-4-3-5-7(2)11(6)20-14-10(17)8(15)9(16)12(21-14)13(18)19/h3-5,8-10,12,14-17H,1-2H3,(H,18,19)

>  <InChiKey>
UGWQJQZMUQXIIO-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=C(C1OC2OC(C(O)C(O)C2O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.7328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02720

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXXYKOUNUYWIHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1O)C)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
NXXYKOUNUYWIHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwqr@ANVjpQsO\@QdbbRTRRfTrrRTtljjjZZZjijX@@ !BuwvH_Wx?upJH@m]}uwvH_Wx@_c?W?Hc|upJH@m]}_`BH_Wx@u?rH?Hc|uwvH_Xa}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM02721

>  <Molecule Name 2>
BTM02721

>  <InChI>
InChI=1S/C19H33N3O7S/c1-2-3-4-5-6-13(9-10-23)30-12-15(18(27)21-11-17(25)26)22-16(24)8-7-14(20)19(28)29/h10,13-15H,2-9,11-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
TYPBCGOOKFMEPX-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H33N3O7S

>  <Major_Isotope_Mass>
447.203921

>  <ALogP>
-4.2628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02721

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSAIUMLZVGUGKX-FPLPWBNLSA-N

>  <Precursor_SMILE>
C(/C=C\CCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-

>  <Precursor_InChIKey>
BSAIUMLZVGUGKX-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 5.1961 1.5 0.0 0
M  V30 16 C 6.9282 1.5 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 C 7.7942 1.0 0.0 0
M  V30 19 C 4.3301 3.0 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 3.4641 4.5 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAp@@HIrVkIMrsZ}kjISUUUUUUT@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@uwsW_C\}uwpwO]]|

>  <Molecule Name>
BTM02722

>  <Molecule Name 2>
BTM02722

>  <InChI>
InChI=1S/C15H28O7/c1-3-5-6-7-8-9(4-2)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)

>  <InChiKey>
CKWSGAJBXQFSKD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H28O7

>  <Major_Isotope_Mass>
320.183503

>  <ALogP>
-3.7808

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02722

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GYSCXPVAKHVAAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3

>  <Precursor_InChIKey>
GYSCXPVAKHVAAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglB`HSB@HrRPzIKIKUUUTUP@ !BraA@J]_|_c}~@M_|bOsW_Xa}u?sW_]_|uwt

>  <Molecule Name>
BTM02723

>  <Molecule Name 2>
BTM02723

>  <InChI>
InChI=1S/C9H20O4S/c1-3-5-6-7-8-9(4-2)13-14(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)

>  <InChiKey>
QTGZQBNDHIXORQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCC(OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H20O4S

>  <Major_Isotope_Mass>
224.10823

>  <ALogP>
-2.1849

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02723

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GYSCXPVAKHVAAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCC(O)CC

>  <Precursor_InChI>
InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3

>  <Precursor_InChIKey>
GYSCXPVAKHVAAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 N -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@B`PSdmVR[efu{VqJbejjjj@Bh@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwvH@m_|_`A~@M_|b@I~@@

>  <Molecule Name>
BTM02724

>  <Molecule Name 2>
BTM02724

>  <InChI>
InChI=1S/C13H17NO7/c1-5-4-6(2-3-7(5)14)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,14H2,1H3,(H,18,19)

>  <InChiKey>
OLZZMBBCIIYBJA-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(=CC=C1N)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.5

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02724

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(=CC=C1N)O

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkErJZIQSIZZIDRdyZjjj`HJ@@@ !Bb@JHoWx@u?rH?Gx@bKu~@M\Bb@JH@m^}_`A~O}_|u{vHo]^}u?sWoP

>  <Molecule Name>
BTM02725

>  <Molecule Name 2>
BTM02725

>  <InChI>
InChI=1S/C13H17NO7/c1-5-4-6(15)2-3-7(5)14-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,14-18H,1H3,(H,19,20)

>  <InChiKey>
MGLHXMFINQVVIX-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(=CC=C1NC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.1957

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02725

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(=CC=C1N)O

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DC\bbtTRLju@PP@@ !BupI~@M^}bOq~@Ha}b@KW@h`BbGvH?@

>  <Molecule Name>
BTM02726

>  <Molecule Name 2>
BTM02726

>  <InChI>
InChI=1S/C9H11NO2/c1-6-5-8(12)3-4-9(6)10-7(2)11/h3-5,12H,1-2H3,(H,10,11)

>  <InChiKey>
JPLCVGBNQZNQBO-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(=CC=C1NC(=O)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
1.2728

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02726

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(=CC=C1N)O

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
QGNGOGOOPUYKMC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 9.5262 1.0 0.0 0
M  V30 10 C 8.6602 2.5 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 10.3923 1.5 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 11.2583 0.9999 0.0 0
M  V30 17 C 10.3923 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 12.1243 1.4999 0.0 0
M  V30 20 O 9.5262 3.0 0.0 0
M  V30 21 C 11.2583 2.9999 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 12.9903 0.9999 0.0 0
M  V30 24 C 12.1243 2.4999 0.0 0
M  V30 25 O 11.2583 3.9999 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 12.9903 0.0 0.0 0
M  V30 28 O 13.8564 1.4999 0.0 0
M  V30 29 O 12.9903 2.9999 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 11 14
M  V30 31 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAH@@HE{Hu{NdrrrkmkKZsjlWkTEAQUUUTuD@@ !B_c~H_]^}b@KW?Gx?bGu~@M^}u{vH?M_|_c~H_[^}_hBH@m\BbOrw?Ha}u{u~`Gx@b@I~O}_|u?rH_P

>  <Molecule Name>
BTM02727

>  <Molecule Name 2>
BTM02727

>  <InChI>
InChI=1S/C21H30O9/c1-2-3-4-5-6-9-12-28-20(27)13-10-7-8-11-14(13)29-21-17(24)15(22)16(23)18(30-21)19(25)26/h7-8,10-11,15-18,21-24H,2-6,9,12H2,1H3,(H,25,26)

>  <InChiKey>
MTRTWEVAZBJKSQ-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OCCCCCCCC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30O9

>  <Major_Isotope_Mass>
426.188983

>  <ALogP>
-2.0149

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02727

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCJLCOAEJIHPCW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)OCCCCCCCC)=C(O)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3

>  <Precursor_InChIKey>
WCJLCOAEJIHPCW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1568

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4951 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -6.4951 -4.5 0.0 0
M  V30 22 C -10.3923 -0.75 0.0 0
M  V30 23 C -11.7626 -0.1398 0.0 0
M  V30 24 C -10.5491 -2.2417 0.0 0
M  V30 25 C -12.7663 -1.2546 0.0 0
M  V30 26 C -11.2991 1.2866 0.0 0
M  V30 27 C -12.7663 0.9747 0.0 0
M  V30 28 C -12.0163 -2.5536 0.0 0
M  V30 29 C -14.2581 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 18 19
M  V30 31 2 25 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkAp@@HIrVkIMrsZ}kOsRbUEH}mUUUUUUUUUH@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}Mwpw_C\}_`@wO]]|SxuQ`Dox@c^gDu?FOuD

>  <Molecule Name>
BTM02728

>  <Molecule Name 2>
BTM02728

>  <InChI>
InChI=1S/C22H36O7/c1-11-7-13(9-14-6-5-12(2)22(14,3)4)10-15(8-11)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h5,11,13-19,21,23-25H,6-10H2,1-4H3,(H,26,27)

>  <InChiKey>
LECOVYUBOMHNPQ-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CC(C1)CC2C(C(=CC2)C)(C)C)C)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H36O7

>  <Major_Isotope_Mass>
412.246103

>  <ALogP>
-0.1074

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02728

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIKFHKJUSSWJJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(CC(C1)CC2C(C(=CC2)C)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-11-7-13(10-15(17)8-11)9-14-6-5-12(2)16(14,3)4/h5,11,13-15,17H,6-10H2,1-4H3

>  <Precursor_InChIKey>
QIKFHKJUSSWJJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 3.8971 -4.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.3703 -0.1398 0.0 0
M  V30 16 C -0.1567 -2.2417 0.0 0
M  V30 17 C -2.374 -1.2546 0.0 0
M  V30 18 C -0.9067 1.2866 0.0 0
M  V30 19 C -2.374 0.9747 0.0 0
M  V30 20 C -1.624 -2.5536 0.0 0
M  V30 21 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 10 11
M  V30 22 2 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@R@HHpP@QddatRTVtTbTeArmUUUUUT`@@ !BWrfUDH`B_c}~@H`Bu?q~@Gx@u?rH@m\BbKwPTh{_uCn}bAblpIf@c`

>  <Molecule Name>
BTM02729

>  <Molecule Name 2>
BTM02729

>  <InChI>
InChI=1S/C16H28O4S/c1-11-7-13(10-15(8-11)20-21(17,18)19)9-14-6-5-12(2)16(14,3)4/h5,11,13-15H,6-10H2,1-4H3,(H,17,18,19)

>  <InChiKey>
BUNASPSCWCQBPQ-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CC(C1)CC2C(C(=CC2)C)(C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O4S

>  <Major_Isotope_Mass>
316.17083

>  <ALogP>
1.4885

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02729

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIKFHKJUSSWJJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(CC(C1)CC2C(C(=CC2)C)(C)C)C)O

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-11-7-13(10-15(17)8-11)9-14-6-5-12(2)16(14,3)4/h5,11,13-15,17H,6-10H2,1-4H3

>  <Precursor_InChIKey>
QIKFHKJUSSWJJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 C 7.7942 1.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 7.7942 -0.9999 0.0 0
M  V30 18 C 8.6602 1.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 3.4641 1.5 0.0 0
M  V30 25 C 3.4641 2.5 0.0 0
M  V30 26 C 2.598 3.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkYEMDhidmIdThleAJZjjjjffjZ`Pr` !BOwz}uwvH?Hc__kwpo]]}bOrHwwx?_`A~_X`PU_rHJU|VWpA~?H`@_`KW?H`@_`KW@GxBu?rH

>  <Molecule Name>
BTM02730

>  <Molecule Name 2>
BTM02730

>  <InChI>
InChI=1S/C21H34O7/c1-6-21(5,12-8-11-14(4)10-7-9-13(2)3)28-20-17(24)15(22)16(23)18(27-20)19(25)26/h6,9,11,15-18,20,22-24H,1,7-8,10,12H2,2-5H3,(H,25,26)/b14-11-

>  <InChiKey>
DDBMMORPXZLFGB-KAMYIIQDSA-N

>  <SMILES>
C(CC/C=C(\CCC=C(C)C)/C)(C=C)(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
2.0567

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02730

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FQTLCLSUCSAZDY-KAMYIIQDSA-N

>  <Precursor_SMILE>
C(CC/C=C(\CCC=C(C)C)/C)(C=C)(C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-

>  <Precursor_InChIKey>
FQTLCLSUCSAZDY-KAMYIIQDSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -3.8971 -1.5 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -6.4952 -3.0 0.0 0
M  V30 20 C -7.7942 -2.25 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -9.0932 -3.0 0.0 0
M  V30 23 C -10.3923 -0.75 0.0 0
M  V30 24 C -10.3923 -2.25 0.0 0
M  V30 25 C -9.8432 -4.299 0.0 0
M  V30 26 C -8.3432 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 19 20
M  V30 28 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAp@@HIrVkIMrsZ}[vmBTgK^mUUUUSUUUP@@ !BWqYs~uTP]Kb_eeU`\?oUDKQxgyY_ed@iUQBH_Wx@eR~H@h`B_`BH_X`Bb@JH__MxmG`

>  <Molecule Name>
BTM02731

>  <Molecule Name 2>
BTM02731

>  <InChI>
InChI=1S/C19H30O7/c1-18(2)7-4-5-10-9-19(3,8-6-11(10)18)26-17-14(22)12(20)13(21)15(25-17)16(23)24/h9,11-15,17,20-22H,4-8H2,1-3H3,(H,23,24)

>  <InChiKey>
JEPXAFLNYJBBRC-UHFFFAOYSA-N

>  <SMILES>
CC1(C)CCCC2=CC(C)(OC3OC(C(O)=O)C(C(C3O)O)O)CCC12

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O7

>  <Major_Isotope_Mass>
370.199153

>  <ALogP>
-0.5469

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02731

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJYVIXDQQRDHDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(C)CCCC2=CC(C)(O)CCC12

>  <Precursor_InChI>
InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h9,11,14H,4-8H2,1-3H3

>  <Precursor_InChIKey>
BJYVIXDQQRDHDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.25 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -1.299 1.5 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 C 0.7499 -3.549 0.0 0
M  V30 25 C 1.4999 -2.2499 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 9 11
M  V30 27 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZ}{LtbTv[UUUUUMUUP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?Gx@u{wW?Hc|u?qt~?M{u{t

>  <Molecule Name>
BTM02732

>  <Molecule Name 2>
BTM02732

>  <InChI>
InChI=1S/C19H32O7/c1-10-6-5-9-19(3,4)12(10)8-7-11(2)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h11,13-16,18,20-22H,5-9H2,1-4H3,(H,23,24)

>  <InChiKey>
KMYXSOPMKXDVAH-UHFFFAOYSA-N

>  <SMILES>
CC=1CCCC(C)(C)C1CCC(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O7

>  <Major_Isotope_Mass>
372.214803

>  <ALogP>
-0.8601

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02732

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1CCCC(C)(C)C1CCC(C)O

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

>  <Precursor_InChIKey>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -1.299 1.5 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 0.7499 -3.549 0.0 0
M  V30 17 C 1.4999 -2.2499 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddatVTTTb]EZjijjjEJ@@ !BmGos^}_|bOsWo]_|_c?Wo]_|_`CW_]_|bOsW?KQ{|woWoP

>  <Molecule Name>
BTM02733

>  <Molecule Name 2>
BTM02733

>  <InChI>
InChI=1S/C13H24O4S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)17-18(14,15)16/h11H,5-9H2,1-4H3,(H,14,15,16)

>  <InChiKey>
GQUMBVZQKOPKIE-UHFFFAOYSA-N

>  <SMILES>
CC=1CCCC(C)(C)C1CCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O4S

>  <Major_Isotope_Mass>
276.13953

>  <ALogP>
0.7358

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02733

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1CCCC(C)(C)C1CCC(C)O

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

>  <Precursor_InChIKey>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.407 -6.5877 0.0 0
M  V30 2 C 2.598 -6.0 0.0 0
M  V30 3 C 3.098 -7.5388 0.0 0
M  V30 4 N 1.789 -6.5877 0.0 0 CHG=1
M  V30 5 N 2.598 -5.0 0.0 0
M  V30 6 C 2.098 -7.5388 0.0 0
M  V30 7 C 3.598 -8.4048 0.0 0
M  V30 8 C 0.838 -6.2787 0.0 0
M  V30 9 N 3.4641 -4.5 0.0 0
M  V30 10 C 1.598 -8.4048 0.0 0
M  V30 11 C 3.098 -9.2708 0.0 0
M  V30 12 C 3.4641 -3.5 0.0 0
M  V30 13 C 2.098 -9.2708 0.0 0
M  V30 14 O 3.598 -10.1369 0.0 0
M  V30 15 C 4.3301 -3.0 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 4.598 -10.1369 0.0 0
M  V30 18 C 4.3301 -2.0 0.0 0
M  V30 19 C 2.598 -2.0 0.0 0
M  V30 20 C 3.4641 -1.5 0.0 0
M  V30 21 N 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9 CFG=2
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 4 6
M  V30 39 1 11 13
M  V30 40 1 19 20
M  V30 41 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYRAHHLBABkImgd\RZP@cBTifU]Vu}e]efv\JECDlohZXIBHHBjjjjijB@`x` !BDr]`IRpgOwy~Oxa|iV~}bHb}bKt?_ha|bGs]ustHbKv?oe}~OX`?octHo]\?oc~~OP`?ootwOX`?_orH_wz}usvHoX`BMs}~Owx

>  <Molecule Name>
BTM02734

>  <Molecule Name 2>
BTM02734

>  <InChI>
InChI=1S/C25H30N4O8S/c1-4-29(11-12-36-24-21(32)19(30)20(31)22(37-24)23(33)34)15-7-5-14(6-8-15)26-27-25-28(2)17-10-9-16(35-3)13-18(17)38-25/h5-10,13,19-22,24,30-32H,4,11-12H2,1-3H3/p+1

>  <InChiKey>
JHQBDYSMBTZHNX-UHFFFAOYSA-O

>  <SMILES>
C1=2SC(=[N+](C1=CC=C(C2)OC)C)N=NC3=CC=C(C=C3)N(CCOC4OC(C(O)=O)C(C(C4O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H31N4O8S

>  <Major_Isotope_Mass>
547.18626

>  <ALogP>
1.6037

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02734

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51624

>  <Precursor_SMILE>
C1=2SC(=[N+](C1=CC=C(C2)OC)C)N=NC3=CC=C(C=C3)N(CCO)CC

>  <Precursor_InChI>
InChI=1S/C19H23N4O2S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13,24H,4,11-12H2,1-3H3/q+1

>  <Precursor_InChIKey>
ZZJJYUNNNYLVAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.1541

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 2.598 -2.9999 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 N 1.732 -4.5 0.0 0
M  V30 18 N 0.866 -5.0 0.0 0
M  V30 19 C 0.866 -6.0 0.0 0
M  V30 20 S 0.057 -6.5877 0.0 0
M  V30 21 N 1.675 -6.5877 0.0 0 CHG=1
M  V30 22 C 0.366 -7.5388 0.0 0
M  V30 23 C 1.366 -7.5388 0.0 0
M  V30 24 C 2.626 -6.2787 0.0 0
M  V30 25 C -0.1339 -8.4048 0.0 0
M  V30 26 C 1.866 -8.4048 0.0 0
M  V30 27 C 0.366 -9.2708 0.0 0
M  V30 28 C 1.366 -9.2708 0.0 0
M  V30 29 O -0.1339 -10.1369 0.0 0
M  V30 30 C 0.366 -11.0029 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18 CFG=2
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 15 16
M  V30 31 2 22 23
M  V30 32 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RJDHN@hbhDLBC`@cHHJgIICdhhdmdeDhedlyyTtmlmUTDAMMPAP@D@T@ !Bei|oEXC~OX`BuxC~@m^@?guW?E_|RM~~@O{@_`IH`GxBUxA~kIblq~BexNjekt`BRKuHoT`BROqHoP

>  <Molecule Name>
BTM02735

>  <Molecule Name 2>
BTM02735

>  <InChI>
InChI=1S/C19H22N4O5S2/c1-4-23(11-12-28-30(24,25)26)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(27-3)13-18(17)29-19/h5-10,13H,4,11-12H2,1-3H3/p+1

>  <InChiKey>
FBAHRCLGHGKISI-UHFFFAOYSA-O

>  <SMILES>
C1=2SC(=[N+](C1=CC=C(C2)OC)C)N=NC3=CC=C(C=C3)N(CCOS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H23N4O5S2

>  <Major_Isotope_Mass>
451.110987

>  <ALogP>
3.1996

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02735

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
51624

>  <Precursor_SMILE>
C1=2SC(=[N+](C1=CC=C(C2)OC)C)N=NC3=CC=C(C=C3)N(CCO)CC

>  <Precursor_InChI>
InChI=1S/C19H23N4O2S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13,24H,4,11-12H2,1-3H3/q+1

>  <Precursor_InChIKey>
ZZJJYUNNNYLVAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.1541

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 O 3.4641 2.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 1.732 1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.866 0.9999 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -0.9135 -0.0932 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C 0.8736 -1.7024 0.0 0
M  V30 21 C 0.2044 -2.4455 0.0 0
M  V30 22 C -1.5826 -0.8364 0.0 0
M  V30 23 C -2.2814 -0.2602 0.0 0
M  V30 24 C -2.3859 -1.2547 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 9 11
M  V30 25 1 19 22
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZ}wSHeIjwkUUUUUUUU@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOWx?oc|woPb}_c|w_C^}`A[JksT?M{tw_@

>  <Molecule Name>
BTM02736

>  <Molecule Name 2>
BTM02736

>  <InChI>
InChI=1S/C17H28O7/c1-7(10-8-4-5-9(6-8)17(10,2)3)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h7-14,16,18-20H,4-6H2,1-3H3,(H,21,22)

>  <InChiKey>
UJDQQQUBSQJKDP-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2CC1CC2)(C)C)C(C)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O7

>  <Major_Isotope_Mass>
344.183503

>  <ALogP>
-1.2628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02736

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLLWYTGUPJUVGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2CC1CC2)(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h7-10,12H,4-6H2,1-3H3

>  <Precursor_InChIKey>
DLLWYTGUPJUVGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.866 0.0 0.0 0
M  V30 2 O -1.366 -0.866 0.0 0
M  V30 3 O -0.366 0.866 0.0 0
M  V30 4 O 0.0 -0.5 0.0 0
M  V30 5 O -1.732 0.4999 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 1.732 -0.4999 0.0 0
M  V30 9 C 1.675 1.5877 0.0 0
M  V30 10 C 0.057 1.5877 0.0 0
M  V30 11 C 1.366 2.5388 0.0 0
M  V30 12 C 2.3441 0.8446 0.0 0
M  V30 13 C 2.6531 1.7957 0.0 0
M  V30 14 C 0.366 2.5388 0.0 0
M  V30 15 C -0.4823 2.8558 0.0 0
M  V30 16 C 0.3266 3.4436 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 14
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddatTtbbUYwejjjjj@@ !BPA[JK}]}_`A~O}]}bKu~O}_|u{u@ElhomS?Wo]_|

>  <Molecule Name>
BTM02737

>  <Molecule Name 2>
BTM02737

>  <InChI>
InChI=1S/C11H20O4S/c1-7(15-16(12,13)14)10-8-4-5-9(6-8)11(10,2)3/h7-10H,4-6H2,1-3H3,(H,12,13,14)

>  <InChiKey>
PETCTPTURRKQNZ-UHFFFAOYSA-N

>  <SMILES>
C1(C(C2CC1CC2)(C)C)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O4S

>  <Major_Isotope_Mass>
248.10823

>  <ALogP>
0.3331

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02737

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLLWYTGUPJUVGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C2CC1CC2)(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C11H20O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h7-10,12H,4-6H2,1-3H3

>  <Precursor_InChIKey>
DLLWYTGUPJUVGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.1514

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 13.8564 -1.5 0.0 0
M  V30 29 C 14.7224 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 C 14.7224 -2.0 0.0 0
M  V30 33 C 15.5884 -0.5 0.0 0
M  V30 34 C 15.5884 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 2 32 34
M  V30 34 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\AH@JMIeCKGFnkg`@cIDeEDhiimddheCMDbCCUUTsMUTuPL@@@@ !Bu?rH?M^}bKwW@gx?b@I~O}^}bKwWoWx@bKu~O}_|_c~H?M^}u{vHo]\BupI~Ox`B_`CWoXa}_`A~O}_|bOrH?Gx@

>  <Molecule Name>
BTM02738

>  <Molecule Name 2>
BTM02738

>  <InChI>
InChI=1S/C22H31N3O8S/c1-14(22(32)33-10-9-15-5-3-2-4-6-15)12-34-13-17(20(29)24-11-19(27)28)25-18(26)8-7-16(23)21(30)31/h2-6,14,16-17H,7-13,23H2,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
QRCCUBISPZSYJC-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCC1=CC=CC=C1)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O8S

>  <Major_Isotope_Mass>
497.183186

>  <ALogP>
-0.5094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02738

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILZXXGLGJZQLTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCC1=CC=CC=C1)C(=C)C

>  <Precursor_InChI>
InChI=1S/C12H14O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3

>  <Precursor_InChIKey>
ILZXXGLGJZQLTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.0993

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 O 5.1961 -0.4999 0.0 0
M  V30 9 C 4.3301 0.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 3.4641 1.4999 0.0 0
M  V30 13 C 5.1961 1.4999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 O 5.1961 2.4999 0.0 0
M  V30 17 O 6.9282 -1.5 0.0 0
M  V30 18 O 7.7942 0.0 0.0 0
M  V30 19 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HykpXiRYYg[mdsfijjjfhDBP !B_e?HoU\}R@JW?Gy_o`CHOU\}ROq~Wxc|_dCHOT`}UpIH@dc|

>  <Molecule Name>
BTM02739

>  <Molecule Name 2>
BTM02739

>  <InChI>
InChI=1S/C11H16O8/c1-3-4(2)10(17)19-11-7(14)5(12)6(13)8(18-11)9(15)16/h3,5-8,11-14H,1-2H3,(H,15,16)/b4-3+

>  <InChiKey>
LQJTWDOUFKWSHC-ONEGZZNKSA-N

>  <SMILES>
C(/C(=C/C)/C)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O8

>  <Major_Isotope_Mass>
276.084517

>  <ALogP>
-0.6883

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02739

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UIERETOOQGIECD-ONEGZZNKSA-N

>  <Precursor_SMILE>
C(/C(=C/C)/C)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

>  <Precursor_InChIKey>
UIERETOOQGIECD-ONEGZZNKSA-N

>  <Precursor_Major_Isotope_Mass>
100.0524

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVL@DBURYY^Zfi``h !B_`CW?Hc|uwvH_Wx@u?rH?Gx@uwt

>  <Molecule Name>
BTM02740

>  <Molecule Name 2>
BTM02740

>  <InChI>
InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+

>  <InChiKey>
WRUSVQOKJIDBLP-HWKANZROSA-N

>  <SMILES>
C(/C(=C/C)/C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H11NO3

>  <Major_Isotope_Mass>
157.073893

>  <ALogP>
0.2773

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02740

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UIERETOOQGIECD-ONEGZZNKSA-N

>  <Precursor_SMILE>
C(/C(=C/C)/C)(O)=O

>  <Precursor_InChI>
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+

>  <Precursor_InChIKey>
UIERETOOQGIECD-ONEGZZNKSA-N

>  <Precursor_Major_Isotope_Mass>
100.0524

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 2.598 -1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkIMrsZ}[|jIWQmUUUUUP@P@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_M?IMswW_Gz?MstwOWz?

>  <Molecule Name>
BTM02741

>  <Molecule Name 2>
BTM02741

>  <InChI>
InChI=1S/C18H26O7/c1-3-18(2,10-9-11-7-5-4-6-8-11)25-17-14(21)12(19)13(20)15(24-17)16(22)23/h4-8,12-15,17,19-21H,3,9-10H2,1-2H3,(H,22,23)

>  <InChiKey>
UDNPOLFSSGSOIU-UHFFFAOYSA-N

>  <SMILES>
CCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)CCC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
-0.1949

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02741

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AEJRTNBCFUOSEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C)(O)CCC1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3

>  <Precursor_InChIKey>
AEJRTNBCFUOSEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -1.299 1.5 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 22 C -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 9 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}sLIRRmUUUPDQP@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?b@JH_]^}

>  <Molecule Name>
BTM02742

>  <Molecule Name 2>
BTM02742

>  <InChI>
InChI=1S/C15H20O7/c1-6-4-5-7(2)12(8(6)3)21-15-11(18)9(16)10(17)13(22-15)14(19)20/h4-5,9-11,13,15-18H,1-3H3,(H,19,20)

>  <InChiKey>
NIHDQOBWQWBNGK-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C(C)=CC=C1C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
1.3464

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02742

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C(C)=CC=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

>  <Precursor_InChIKey>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C 1.299 -3.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzJJJJZu@QD@@ !B|wbt^Hb}uwvH?Ha}_`BH?Gx?b@KW?Gx@bGt

>  <Molecule Name>
BTM02743

>  <Molecule Name 2>
BTM02743

>  <InChI>
InChI=1S/C9H12O4S/c1-6-4-5-7(2)9(8(6)3)13-14(10,11)12/h4-5H,1-3H3,(H,10,11,12)

>  <InChiKey>
YKNURCYMPUEMMC-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C(C)=CC=C1C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
2.7558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02743

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C(C)=CC=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

>  <Precursor_InChIKey>
QQOMQLYQAXGHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 -4.5 0.0 0
M  V30 2 C 1.732 -3.5 0.0 0
M  V30 3 C 2.598 -2.9999 0.0 0
M  V30 4 C 0.866 -3.0 0.0 0
M  V30 5 O 3.4641 -3.4999 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 N 0.0 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 N 4.3301 -1.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 N 2.598 1.0 0.0 0
M  V30 18 O 1.732 1.4999 0.0 0
M  V30 19 C 0.0 1.5 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 O -0.866 1.0 0.0 0
M  V30 23 C 0.0 2.5 0.0 0
M  V30 24 C 4.3301 0.9999 0.0 0
M  V30 25 C 3.5837 2.675 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 C 5.1961 1.4999 0.0 0
M  V30 30 C 4.3301 2.9999 0.0 0
M  V30 31 O 3.6154 2.3047 0.0 0
M  V30 32 O 2.598 3.9999 0.0 0
M  V30 33 O 0.866 3.9999 0.0 0
M  V30 34 N 6.0621 1.0 0.0 0 CHG=1
M  V30 35 C 5.1961 2.5 0.0 0
M  V30 36 C 6.5621 1.866 0.0 0
M  V30 37 C 6.9282 0.5 0.0 0
M  V30 38 C 5.5621 0.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 2 29 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 7 8
M  V30 39 1 13 15
M  V30 40 1 23 27
M  V30 41 1 30 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYRAHHIM@hRKHjmgo`PLRF\bbbtRTtJTRTTTrRbt\cGAccRurMKPIDUUTEPMQUD@@@ !Bu{wW@gx?_`CWo]^}_c?W?Gx?u{u~@M^}Ee?W@gosu{uoRiZ_upK{\qAUA?M~@M^}KtjVgyY_u?sW?Be@~wO{\wx@u{wW@d@ira@

>  <Molecule Name>
BTM02744

>  <Molecule Name 2>
BTM02744

>  <InChI>
InChI=1S/C25H27BrN4O8/c1-30(2,3)11-6-4-5-10(7-11)29-15-9-14(28)16-17(13(27)8-12(26)18(16)31)22(15)37-25-21(34)19(32)20(33)23(38-25)24(35)36/h4-9,19-21,23,25,27,32-34H,1-3H3,(H3-,28,29,31,35,36)/p+1

>  <InChiKey>
ZNWHHPFRIDTAIC-UHFFFAOYSA-O

>  <SMILES>
C[N+](C)(C)C1=CC(=CC=C1)NC2=CC(N)=C3C(=O)C(Br)=CC(=N)C3=C2OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28BrN4O8

>  <Major_Isotope_Mass>
591.109051

>  <ALogP>
0.09

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02744

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KYLAXXINCKZIBT-UHFFFAOYSA-O

>  <Precursor_SMILE>
C[N+](C)(C)C1=CC(=CC=C1)NC2=CC(N)=C3C(=O)C(Br)=CC(=N)C3=C2O

>  <Precursor_InChI>
InChI=1S/C19H19BrN4O2/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25/h4-9H,1-3H3,(H4-,21,22,23,25,26)/p+1

>  <Precursor_InChIKey>
KYLAXXINCKZIBT-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
415.0769

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 2.4999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 C 2.598 0.9999 0.0 0
M  V30 4 C 4.3301 0.9999 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 N 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 3.4641 -3.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 3.4641 -4.5 0.0 0
M  V30 25 C 4.3301 -3.0 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 C 4.3301 -5.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 34 N 4.3301 -6.0 0.0 0 CHG=1
M  V30 35 C 5.1961 -4.5 0.0 0
M  V30 36 C 5.3301 -6.0 0.0 0
M  V30 37 C 4.3301 -7.0 0.0 0
M  V30 38 C 3.3301 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 2 29 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 7 8
M  V30 39 1 13 15
M  V30 40 1 23 27
M  V30 41 1 30 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYRAHHIM@hRKHjmgo`PLRF\bbbtRTtQTRTTTrRbt\cGAccRurMKPIDUUTEPMQUD@@@ !B_`CW?H`Bu{u~@Gx@b@KW?H`B_`CWoWx@b@KW?M\B_`CWoWx@upKW@h`BupI~@M^}u{u~@Gx@u?sW?Gx?upKW@gx@u{wW?D@ira@

>  <Molecule Name>
BTM02745

>  <Molecule Name 2>
BTM02745

>  <InChI>
InChI=1S/C25H27BrN4O8/c1-30(2,3)11-6-4-5-10(7-11)28-15-9-14(17-16(19(15)32)13(27)8-12(26)18(17)31)29-24-22(35)20(33)21(34)23(38-24)25(36)37/h4-9,20-24,33-35H,1-3H3,(H4-,27,28,29,31,32,36,37)/p+1

>  <InChiKey>
ZQTNKBQXSDRRNJ-UHFFFAOYSA-O

>  <SMILES>
C[N+](C)(C)C1=CC(=CC=C1)NC2=CC(NC3OC(C(O)C(O)C3O)C(O)=O)=C4C(=O)C(Br)=CC(=N)C4=C2O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28BrN4O8

>  <Major_Isotope_Mass>
591.109051

>  <ALogP>
0.3943

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02745

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KYLAXXINCKZIBT-UHFFFAOYSA-O

>  <Precursor_SMILE>
C[N+](C)(C)C1=CC(=CC=C1)NC2=CC(N)=C3C(=O)C(Br)=CC(=N)C3=C2O

>  <Precursor_InChI>
InChI=1S/C19H19BrN4O2/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25/h4-9H,1-3H3,(H4-,21,22,23,25,26)/p+1

>  <Precursor_InChIKey>
KYLAXXINCKZIBT-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
415.0769

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkNCdTtRbfRtJTRPeUZuUUUMP@P@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwvH@m_|_`CW?M^}_`CW?M_|_`@

>  <Molecule Name>
BTM02746

>  <Molecule Name 2>
BTM02746

>  <InChI>
InChI=1S/C14H16O9/c15-8(6-21-7-4-2-1-3-5-7)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)

>  <InChiKey>
PFMCAZVUSJWYHE-UHFFFAOYSA-N

>  <SMILES>
O(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.4051

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02746

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(=O)O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 7.7942 -2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 O 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@BAFEIm[VUmvjZ`@@@ !B_c~H_]^}u?sWoWx?u?sWo]_|u{u~@M\Bu?q~@@

>  <Molecule Name>
BTM02747

>  <Molecule Name 2>
BTM02747

>  <InChI>
InChI=1S/C10H11NO4/c12-9(11-6-10(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

>  <InChiKey>
MYTAKEVMLYCYIE-UHFFFAOYSA-N

>  <SMILES>
O(CC(=O)NCC(O)=O)C1=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
0.5605

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02747

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(=O)O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
LCPDWSOZIOUXRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.3843 -5.7469 0.0 0
M  V30 2 C 5.4888 -4.7523 0.0 0
M  V30 3 O 6.4024 -4.3456 0.0 0
M  V30 4 C 4.6798 -4.1646 0.0 0
M  V30 5 O 4.7843 -3.17 0.0 0
M  V30 6 C 3.7663 -4.5713 0.0 0
M  V30 7 C 3.9753 -2.5823 0.0 0
M  V30 8 O 3.6617 -5.5658 0.0 0
M  V30 9 C 2.9573 -3.9835 0.0 0
M  V30 10 O 4.0799 -1.5877 0.0 0
M  V30 11 C 3.0618 -2.989 0.0 0
M  V30 12 O 2.0437 -4.3903 0.0 0
M  V30 13 C 3.2708 -1.0 0.0 0
M  V30 14 O 2.2528 -2.4012 0.0 0
M  V30 15 C 2.3198 -1.309 0.0 0
M  V30 16 C 3.2708 0.0 0.0 0
M  V30 17 C 3.1144 -1.9876 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 1.3253 -1.4135 0.0 0
M  V30 20 C 2.3198 0.309 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkYEMDhidmIhlXITTqruUUUUUUU@@@ !Bv[QK}nH|UKGY]FH|R?XROERqvWSYmD[sxcplJoxkRsEl_rrUKITle_xksBh

>  <Molecule Name>
BTM02748

>  <Molecule Name 2>
BTM02748

>  <InChI>
InChI=1S/C16H26O7/c1-7(2)16-5-4-15(3,8(16)6-16)23-14-11(19)9(17)10(18)12(22-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
NLBJYDSGXJNIPV-UHFFFAOYSA-N

>  <SMILES>
CC1(OC2OC(C(O)=O)C(C(C2O)O)O)CCC3(CC13)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-1.1424

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02748

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KXSDPILWMGFJMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1(O)CCC2(CC12)C(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
KXSDPILWMGFJMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 O 2.598 -2.25 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.348 0.549 0.0 0
M  V30 24 C -4.098 -0.75 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 9 11
M  V30 26 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@H@@HIrVkNrJZIQSIZEQIRHRbuZjjjfjjjh@@ !BUpIWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKu~Wt`BRKuHoT`B}Kmsnt`B

>  <Molecule Name>
BTM02749

>  <Molecule Name 2>
BTM02749

>  <InChI>
InChI=1S/C17H28O8/c1-8-4-9(7-17(2,3)6-8)5-10(18)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h8-9,11-14,16,19-21H,4-7H2,1-3H3,(H,22,23)

>  <InChiKey>
VUQXQTVLVURZJX-UHFFFAOYSA-N

>  <SMILES>
CC1CC(CC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)CC(C)(C)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O8

>  <Major_Isotope_Mass>
360.178418

>  <ALogP>
-0.5609

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02749

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXUHWUNUVYCREV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(CC(O)=O)CC(C)(C)C1

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)

>  <Precursor_InChIKey>
VXUHWUNUVYCREV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 O 6.4952 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C -2.598 -2.25 0.0 0
M  V30 15 C -3.348 0.549 0.0 0
M  V30 16 C -4.098 -0.75 0.0 0
M  V30 17 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqa`@B@PqIm[YVdufjZjjj@@ !Bu{u~O}_|_`CW?M^}_`CW?Gx@u{wW?M\Bu{ws^KQxuwt

>  <Molecule Name>
BTM02750

>  <Molecule Name 2>
BTM02750

>  <InChI>
InChI=1S/C13H23NO3/c1-9-4-10(7-13(2,3)6-9)5-11(15)14-8-12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)

>  <InChiKey>
PGAXPMPIAOXNRX-UHFFFAOYSA-N

>  <SMILES>
CC1CC(CC(=O)NCC(O)=O)CC(C)(C)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23NO3

>  <Major_Isotope_Mass>
241.167794

>  <ALogP>
0.4047

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02750

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXUHWUNUVYCREV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CC(CC(O)=O)CC(C)(C)C1

>  <Precursor_InChI>
InChI=1S/C11H20O2/c1-8-4-9(5-10(12)13)7-11(2,3)6-8/h8-9H,4-7H2,1-3H3,(H,12,13)

>  <Precursor_InChIKey>
VXUHWUNUVYCREV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1463

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 -0.5 0.0 0
M  V30 2 C 12.9903 0.0 0.0 0
M  V30 3 O 12.9903 0.9999 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 O 11.2583 0.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 11.2583 -2.0 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 O 11.2583 -3.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 9.5262 -1.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facAp@@HIrVkIMrsZ~jjheMUUUUUUS@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoP

>  <Molecule Name>
BTM02751

>  <Molecule Name 2>
BTM02751

>  <InChI>
InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-11-23-17-14(20)12(18)13(19)15(24-17)16(21)22/h2,12-15,17-20H,1,3-11H2,(H,21,22)

>  <InChiKey>
WESFOLHHBFLEBK-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H30O7

>  <Major_Isotope_Mass>
346.199153

>  <ALogP>
-3.1463

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02751

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIEMHYCMBGELGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCO)CCCC=C

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2

>  <Precursor_InChIKey>
GIEMHYCMBGELGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~@R@HHpP@QddarRRRRVjjji@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM02752

>  <Molecule Name 2>
BTM02752

>  <InChI>
InChI=1S/C11H22O4S/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2H,1,3-11H2,(H,12,13,14)

>  <InChiKey>
XJMDRQMJEOQWOW-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCOS(O)(=O)=O)CCCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22O4S

>  <Major_Isotope_Mass>
250.12388

>  <ALogP>
-1.5504

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02752

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIEMHYCMBGELGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCO)CCCC=C

>  <Precursor_InChI>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,12H,1,3-11H2

>  <Precursor_InChIKey>
GIEMHYCMBGELGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 5.1961 2.5 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 O 2.598 -2.9999 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 3.4641 -3.4999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 13 16
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PI@@@A@djemckdfYfUWyUgoeQpsqjYh@`BBjjjf``@@ !B_c?WoXa}u?q~Oz`B@S}~@M^}u{tHgPb]u?q~OpD?m{u~`M^}bGwW?Hc|m?q~O}]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM02753

>  <Molecule Name 2>
BTM02753

>  <InChI>
InChI=1S/C21H22O9/c1-10-3-5-11(6-4-10)15(22)13-8-7-12(28-2)9-14(13)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h3-9,16-19,21,23-25H,1-2H3,(H,26,27)

>  <InChiKey>
BXQYLEXFETVZDK-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(=CC2)C)=O)C(=CC(=CC1)OC)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O9

>  <Major_Isotope_Mass>
418.126382

>  <ALogP>
1.6344

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02753

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MJVGBKJNTFCUJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(=CC2)C)=O)C(=CC(=CC1)OC)O

>  <Precursor_InChI>
InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3

>  <Precursor_InChIKey>
MJVGBKJNTFCUJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 1.0 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C -2.598 3.0 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -3.4641 2.5 0.0 0
M  V30 22 C -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 11 14
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@r@HHpSS`AFRRGQQJIZYKYUleVhHFHHB@@@ !Bt}aTAK]]r@NWOK]]W`AAOy\|essH@{]]W`A^@@D_E}spPi^}e{tWwK]]

>  <Molecule Name>
BTM02754

>  <Molecule Name 2>
BTM02754

>  <InChI>
InChI=1S/C15H14O6S/c1-10-3-5-11(6-4-10)15(16)13-8-7-12(20-2)9-14(13)21-22(17,18)19/h3-9H,1-2H3,(H,17,18,19)

>  <InChiKey>
BFOWZDVLMVWFQC-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(=CC2)C)=O)C(=CC(=CC1)OC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O6S

>  <Major_Isotope_Mass>
322.051109

>  <ALogP>
3.0438

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02754

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MJVGBKJNTFCUJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(=CC2)C)=O)C(=CC(=CC1)OC)O

>  <Precursor_InChI>
InChI=1S/C15H14O3/c1-10-3-5-11(6-4-10)15(17)13-8-7-12(18-2)9-14(13)16/h3-9,16H,1-2H3

>  <Precursor_InChIKey>
MJVGBKJNTFCUJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.7242 0.1356 0.0 0
M  V30 16 C -3.5204 -1.4984 0.0 0
M  V30 17 C -2.6125 -1.0242 0.0 0
M  V30 18 C -5.7031 -0.0683 0.0 0
M  V30 19 C -4.5202 -0.8433 0.0 0
M  V30 20 C -4.4133 -1.9487 0.0 0
M  V30 21 C -5.4992 -1.0472 0.0 0
M  V30 22 C -6.1535 0.8245 0.0 0
M  V30 23 C -6.7015 -0.0119 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 25 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}\}BTdnRmUUUUUUUP@@ !BeR~t^u|i|wbUKs|imGm_j_MxeR~Uku|iWzgW_Wx@rb?W@gx@upI~@IToWqX

>  <Molecule Name>
BTM02755

>  <Molecule Name 2>
BTM02755

>  <InChI>
InChI=1S/C16H26O7/c1-15(2)7-4-5-16(3,8(15)6-7)23-14-11(19)9(17)10(18)12(22-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
OPPWYLTVIWYRCY-UHFFFAOYSA-N

>  <SMILES>
C12C(C(C(CC1)(OC3OC(C(O)=O)C(C(C3O)O)O)C)C2)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O7

>  <Major_Isotope_Mass>
330.167853

>  <ALogP>
-0.803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02755

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YYWZKGZIIKPPJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(C(C(CC1)(O)C)C2)(C)C

>  <Precursor_InChI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
YYWZKGZIIKPPJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 11
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAp@@HIrVkIMrsZ~jrheMzuUUUUT@D@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKu~`D`BR@I~`@

>  <Molecule Name>
BTM02756

>  <Molecule Name 2>
BTM02756

>  <InChI>
InChI=1S/C17H24O7/c18-12-13(19)15(16(21)22)24-17(14(12)20)23-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12-15,17-20H,2,5-6,9-10H2,(H,21,22)

>  <InChiKey>
AMDLRVVIBFHJKU-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCCOC2OC(C(O)=O)C(C(C2O)O)O)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24O7

>  <Major_Isotope_Mass>
340.152203

>  <ALogP>
-1.2208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02756

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPZMVZIQRMVBBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCCO)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

>  <Precursor_InChIKey>
DPZMVZIQRMVBBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 0.0 0.0 0
M  V30 2 O 9.8432 -1.299 0.0 0
M  V30 3 O 8.3432 1.299 0.0 0
M  V30 4 O 7.7942 -0.75 0.0 0
M  V30 5 O 10.3923 0.7499 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@R@HHpP@QddarRRbR]yZjj@@@@ !BbscTNK^}|Kvw_K^}mwrwo[]|m{vwoGy?m{vwoWy?

>  <Molecule Name>
BTM02757

>  <Molecule Name 2>
BTM02757

>  <InChI>
InChI=1S/C11H16O4S/c12-16(13,14)15-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,12,13,14)

>  <InChiKey>
KENQJTOTDPEWEV-UHFFFAOYSA-N

>  <SMILES>
C1(CCCCCOS(O)(=O)=O)=CC=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16O4S

>  <Major_Isotope_Mass>
244.07693

>  <ALogP>
0.3751

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02757

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPZMVZIQRMVBBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCCCCO)=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

>  <Precursor_InChIKey>
DPZMVZIQRMVBBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9535 -2.6159 0.0 0
M  V30 2 C 4.5467 -1.7024 0.0 0
M  V30 3 N 5.0467 -0.8364 0.0 0
M  V30 4 N 3.5686 -1.4945 0.0 0
M  V30 5 C 4.3776 -0.0932 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 4.5855 0.8848 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 5 6
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncIH@DXxhCIF}dmViLj{[KMldhEKUMMUUTuP@@ !BrpPfPK|qM?rMTMD@Wr[KN~koWr[KNu|fzn?KNt@Yrsm_Inkozn~ehLl{rsl

>  <Molecule Name>
BTM02758

>  <Molecule Name 2>
BTM02758

>  <InChI>
InChI=1S/C10H14N4O9/c15-1-2(16)4(8(19)20)23-7(3(1)17)14-10(22)12-5-6(18)13-9(21)11-5/h1-5,7,15-17H,(H,19,20)(H2,12,14,22)(H2,11,13,18,21)

>  <InChiKey>
HJLWWZRCQVXLGM-UHFFFAOYSA-N

>  <SMILES>
O=C1C(NC(=O)N1)NC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N4O9

>  <Major_Isotope_Mass>
334.076078

>  <ALogP>
-3.1922

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02758

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POJWUDADGALRAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C(NC(=O)N1)NC(=O)N

>  <Precursor_InChI>
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

>  <Precursor_InChIKey>
POJWUDADGALRAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0439

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 O 10.3923 -1.5 0.0 0
M  V30 11 O 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 C 13.8564 -1.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 14.7224 -2.0 0.0 0
M  V30 31 C 15.5884 -0.5 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 34 C 15.5884 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\AH@NKMiECONao`P@cIEDmEDieLldeEEBmD}CUUSSSUULE@p@@@ !Bb@KW@hb}_`CWoXc|u?q~Owx@bKwWoXb}u{vH@gx?upI~Oxb}u{wWoX`BupKW@gx?bKu~@Gx@u{vH@h`B_c?W@gx@

>  <Molecule Name>
BTM02759

>  <Molecule Name 2>
BTM02759

>  <InChI>
InChI=1S/C22H31N3O8S/c1-14(11-20(29)33-10-9-15-5-3-2-4-6-15)34-13-17(21(30)24-12-19(27)28)25-18(26)8-7-16(23)22(31)32/h2-6,14,16-17H,7-13,23H2,1H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)

>  <InChiKey>
CNZRMLDYIVCKEM-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCCC1=CC=CC=C1)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31N3O8S

>  <Major_Isotope_Mass>
497.183186

>  <ALogP>
-0.7801

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02759

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVHGIHSWUYRIPZ-QHHAFSJGSA-N

>  <Precursor_SMILE>
C(/C=C/C)(OCCC1=CC=CC=C1)=O

>  <Precursor_InChI>
InChI=1S/C12H14O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h2-8H,9-10H2,1H3/b6-2+

>  <Precursor_InChIKey>
DVHGIHSWUYRIPZ-QHHAFSJGSA-N

>  <Precursor_Major_Isotope_Mass>
190.0993

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -3.4999 0.0 0
M  V30 13 O 0.0 -4.4999 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 0.866 -5.0 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 0.866 -6.0 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 O 0.0 -6.4999 0.0 0
M  V30 22 O 1.732 -6.5 0.0 0
M  V30 23 O 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQHBHL@aQoYKUlIQrS\snrs[HiARtDAUUUMD@@ !BUsvW?Gy_UswHoY_|_m}~w|b}rKuH@kx@rCuH?Gy_bGq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM02760

>  <Molecule Name 2>
BTM02760

>  <InChI>
InChI=1S/C12H14N2O9/c13-5-2-1-4(3-6(5)14(20)21)22-12-9(17)7(15)8(16)10(23-12)11(18)19/h1-3,7-10,12,15-17H,13H2,(H,18,19)

>  <InChiKey>
LZOFYOCHMQIERU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O9

>  <Major_Isotope_Mass>
330.06993

>  <ALogP>
-0.1402

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02760

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC([N+]([O-])=O)=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2

>  <Precursor_InChIKey>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQHBHL@cQoYKUlIQvQSQQIIPjJYQBTEKPPQUUTtP@@ !BbKvH@gx?u{vH_]\B_c}~O}^}bGvHoWx?u?sW_Wx@uwu~O}_|upJHo]]}u{t

>  <Molecule Name>
BTM02761

>  <Molecule Name 2>
BTM02761

>  <InChI>
InChI=1S/C12H14N2O9/c15-4-1-2-5(6(3-4)14(21)22)13-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,13,15-18H,(H,19,20)

>  <InChiKey>
GCDCYDKQUAOJMP-UHFFFAOYSA-N

>  <SMILES>
OC1=CC([N+]([O-])=O)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O9

>  <Major_Isotope_Mass>
330.06993

>  <ALogP>
0.1641

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02761

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC([N+]([O-])=O)=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2

>  <Precursor_InChIKey>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]BAHXDtxeNR[fUVEV``bX@@ !Bb@JHoWx@bOsW?Hb}_`A~@H`Bu?sW?Gx@bKt

>  <Molecule Name>
BTM02762

>  <Molecule Name 2>
BTM02762

>  <InChI>
InChI=1S/C8H8N2O4/c1-5(11)9-7-3-2-6(12)4-8(7)10(13)14/h2-4,12H,1H3,(H,9,11)

>  <InChiKey>
OZZKMZSOGAOIFX-UHFFFAOYSA-N

>  <SMILES>
OC1=CC([N+]([O-])=O)=C(NC(=O)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8N2O4

>  <Major_Isotope_Mass>
196.048407

>  <ALogP>
1.6326

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02762

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC([N+]([O-])=O)=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2

>  <Precursor_InChIKey>
IQXUIDYRTHQTET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 O 12.9903 -2.25 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 11.6913 1.5 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPM@@@DBNIMKBfo`TfyYm_UV{UUXQQjjjjjjjjjih@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}_c?W_C\}uwpwO]]|MswW_C\}_c?W_@

>  <Molecule Name>
BTM02763

>  <Molecule Name 2>
BTM02763

>  <InChI>
InChI=1S/C22H40O11/c23-14(10-6-2-1-3-8-12-16(25)26)15(24)11-7-4-5-9-13-32-22-19(29)17(27)18(28)20(33-22)21(30)31/h14-15,17-20,22-24,27-29H,1-13H2,(H,25,26)(H,30,31)

>  <InChiKey>
REGILZCCMFVBQW-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCC(O)C(O)CCCCCCCC(O)=O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O11

>  <Major_Isotope_Mass>
480.257062

>  <ALogP>
-6.4878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02763

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 O 6.0621 1.0 0.0 0
M  V30 6 C 5.1961 2.4999 0.0 0
M  V30 7 C 6.9282 1.5 0.0 0
M  V30 8 O 4.3301 3.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 7.7942 1.0 0.0 0
M  V30 11 C 6.9282 2.5 0.0 0
M  V30 12 O 6.0621 4.0 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 7.7942 3.0 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 8.6602 -1.4999 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 6.9282 -1.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 6.0621 -2.0 0.0 0
M  V30 22 C 10.3923 1.4999 0.0 0
M  V30 23 C 6.0621 -3.0 0.0 0
M  V30 24 C 10.3923 2.4999 0.0 0
M  V30 25 C 5.1961 -3.5 0.0 0
M  V30 26 C 11.2583 2.9999 0.0 0
M  V30 27 C 5.1961 -4.5 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 4.3301 -5.0 0.0 0
M  V30 30 O 12.1243 4.4999 0.0 0
M  V30 31 C 4.3301 -6.0 0.0 0
M  V30 32 O 5.1961 -6.5 0.0 0
M  V30 33 O 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPM@@@DBNIMK@ko`TfyYm^yuUUUxQQjjjjjjjjjih@@ !BU?r~@M^}?c}W?C]}o`@wOWx?U?qW_Ha}u{u~Ox`BbGwWoXa}_c~H@m^}bKu~Ox`Bu{vH_Wx?b@KWoXa}_c~H?@

>  <Molecule Name>
BTM02764

>  <Molecule Name 2>
BTM02764

>  <InChI>
InChI=1S/C22H40O11/c23-13-9-5-4-6-10-14(24)15(11-7-2-1-3-8-12-16(25)26)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h14-15,17-20,22-24,27-29H,1-13H2,(H,25,26)(H,30,31)

>  <InChiKey>
HUVCGNMHGBBONA-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O11

>  <Major_Isotope_Mass>
480.257062

>  <ALogP>
-6.4878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02764

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -2.0 0.0 0
M  V30 2 C 12.1243 -1.5 0.0 0
M  V30 3 O 12.1243 -0.5 0.0 0
M  V30 4 C 11.2583 -2.0 0.0 0
M  V30 5 O 10.3923 -1.4999 0.0 0
M  V30 6 C 11.2583 -2.9999 0.0 0
M  V30 7 C 9.5262 -2.0 0.0 0
M  V30 8 O 12.1243 -3.4999 0.0 0
M  V30 9 C 10.3923 -3.4999 0.0 0
M  V30 10 O 8.6602 -1.5 0.0 0
M  V30 11 C 9.5262 -3.0 0.0 0
M  V30 12 O 10.3923 -4.5 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 8.6602 -3.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 O 7.7942 0.9999 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 9.5262 0.9999 0.0 0
M  V30 20 C 6.9282 -1.4999 0.0 0
M  V30 21 C 10.3923 1.4999 0.0 0
M  V30 22 C 6.0621 -2.0 0.0 0
M  V30 23 C 10.3923 2.4999 0.0 0
M  V30 24 C 6.0621 -3.0 0.0 0
M  V30 25 C 11.2583 2.9999 0.0 0
M  V30 26 C 5.1961 -3.5 0.0 0
M  V30 27 C 11.2583 3.9999 0.0 0
M  V30 28 C 5.1961 -4.5 0.0 0
M  V30 29 O 12.1243 4.4999 0.0 0
M  V30 30 C 4.3301 -5.0 0.0 0
M  V30 31 C 4.3301 -6.0 0.0 0
M  V30 32 O 5.1961 -6.5 0.0 0
M  V30 33 O 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPM@@@DBNIMK@co`TfyYm^yuUUWXQQjjjjjjjjjih@@ !Bo`BH@m_|M{v~`C_|B@KW_M^}ohB~@Gx?u?rH_]^}b@I~O}_|bGwWoWx?u?rH_]^}_c?W?Ha}u{u~Oxa}b@I~Op

>  <Molecule Name>
BTM02765

>  <Molecule Name 2>
BTM02765

>  <InChI>
InChI=1S/C22H40O11/c23-13-9-5-4-7-11-15(14(24)10-6-2-1-3-8-12-16(25)26)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h14-15,17-20,22-24,27-29H,1-13H2,(H,25,26)(H,30,31)

>  <InChiKey>
CKFGJHJMTRABHB-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)C(O)CCCCCCCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O11

>  <Major_Isotope_Mass>
480.257062

>  <ALogP>
-6.4878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02765

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 O 20.7846 -2.25 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O 9.0932 1.5 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPM@@@DBNIMKGNi`\bfbTTrVaRRRTtrRRDTZjjjfjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwq~@C\}_c?W_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM02766

>  <Molecule Name 2>
BTM02766

>  <InChI>
InChI=1S/C22H40O11/c23-13-9-5-4-7-11-15(25)14(24)10-6-2-1-3-8-12-16(26)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h14-15,17-20,22-25,27-29H,1-13H2,(H,30,31)

>  <InChiKey>
QLSZZDIRUYPWHU-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(O)C(O)CCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40O11

>  <Major_Isotope_Mass>
480.257062

>  <ALogP>
-6.6453

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02766

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 O 12.9903 -2.25 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 O 11.6913 1.4999 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@J@HHpPsnc@DYIH\ddeMLdddhmUUUUUUL@@ !B|wbt^Ha}uwvH?Ha}b@JH_Xc|bGvH@gx@bGu~Oxc|bGvH@ha}bOrH_X`BbGu~Oxc|

>  <Molecule Name>
BTM02767

>  <Molecule Name 2>
BTM02767

>  <InChI>
InChI=1S/C16H32O8S/c17-14(10-6-2-1-3-8-12-16(19)20)15(18)11-7-4-5-9-13-24-25(21,22)23/h14-15,17-18H,1-13H2,(H,19,20)(H,21,22,23)

>  <InChiKey>
JXYJULMFGCPRGF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCC(O)C(O)CCCCCCCC(O)=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O8S

>  <Major_Isotope_Mass>
384.181789

>  <ALogP>
-4.8919

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02767

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 O 9.6423 0.9509 0.0 0
M  V30 3 O 11.1423 3.549 0.0 0
M  V30 4 O 11.6913 1.5 0.0 0
M  V30 5 O 9.0932 3.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 O 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 -2.25 0.0 0
M  V30 11 C 10.3923 -2.2499 0.0 0
M  V30 12 C 14.2894 -2.9999 0.0 0
M  V30 13 C 9.0932 -3.0 0.0 0
M  V30 14 C 14.2894 -4.4999 0.0 0
M  V30 15 C 9.0932 -4.5 0.0 0
M  V30 16 C 15.5884 -5.25 0.0 0
M  V30 17 C 7.7942 -5.25 0.0 0
M  V30 18 C 15.5884 -6.7499 0.0 0
M  V30 19 C 7.7942 -6.75 0.0 0
M  V30 20 C 16.8874 -7.4999 0.0 0
M  V30 21 C 6.4951 -7.5 0.0 0
M  V30 22 O 16.8874 -8.9999 0.0 0
M  V30 23 C 6.4951 -9.0 0.0 0
M  V30 24 O 7.7942 -9.75 0.0 0
M  V30 25 O 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@J@HHpPU^c@DYIH]EEdddddehmUUUUUUL@@ !BWrfUDHc|_c}~@M\Bb@I~@M]}bGwW@h`BuwvH_]\Bb@KW_Xa}upJH@m]}bGu~Ox`B

>  <Molecule Name>
BTM02768

>  <Molecule Name 2>
BTM02768

>  <InChI>
InChI=1S/C16H32O8S/c17-13-9-5-4-6-10-14(18)15(24-25(21,22)23)11-7-2-1-3-8-12-16(19)20/h14-15,17-18H,1-13H2,(H,19,20)(H,21,22,23)

>  <InChiKey>
FKBBMIFVWQBQCK-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(O)C(OS(O)(=O)=O)CCCCCCCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O8S

>  <Major_Isotope_Mass>
384.181789

>  <ALogP>
-4.8919

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02768

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 -2.0 0.0 0
M  V30 2 O 10.0262 -1.1339 0.0 0
M  V30 3 O 9.0262 -2.866 0.0 0
M  V30 4 O 8.6602 -1.5 0.0 0
M  V30 5 O 10.3923 -2.5 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 9.5262 0.9999 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 10.3923 2.4999 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 11.2583 2.9999 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 C 11.2583 3.9999 0.0 0
M  V30 20 C 5.1961 4.4999 0.0 0
M  V30 21 O 12.1243 4.4999 0.0 0
M  V30 22 C 5.1961 5.4999 0.0 0
M  V30 23 C 4.3301 5.9999 0.0 0
M  V30 24 O 3.4641 5.4999 0.0 0
M  V30 25 O 4.3301 6.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@J@HHpPQ^c@DYIH]EEdddddlhmUUUUUUL@@ !BeR}_Eha}_`A~Oxa}uwu~Ox`BupJH_]]}b@KW@ha}uwvH@m\BbGwW_Xc|bGu~Oxc|

>  <Molecule Name>
BTM02769

>  <Molecule Name 2>
BTM02769

>  <InChI>
InChI=1S/C16H32O8S/c17-13-9-5-4-7-11-15(24-25(21,22)23)14(18)10-6-2-1-3-8-12-16(19)20/h14-15,17-18H,1-13H2,(H,19,20)(H,21,22,23)

>  <InChiKey>
VHPUHGJYRKXJJK-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(OS(O)(=O)=O)C(O)CCCCCCCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32O8S

>  <Major_Isotope_Mass>
384.181789

>  <ALogP>
-4.8919

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02769

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.5 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 N 22.0836 0.0 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 O 20.7846 -2.25 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 O 9.0932 1.4999 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic`p@B@PstQiMkZjk]jjuSUUUUUT@@ !B_`CW?Hc|bGvH@gx@bGvH@ha}b@JH_X`BbGvH@gx@bGu~Ox`BbGvH@ha}b@JH_Xc|

>  <Molecule Name>
BTM02770

>  <Molecule Name 2>
BTM02770

>  <InChI>
InChI=1S/C18H35NO6/c20-13-9-5-4-7-11-16(22)15(21)10-6-2-1-3-8-12-17(23)19-14-18(24)25/h15-16,20-22H,1-14H2,(H,19,23)(H,24,25)

>  <InChiKey>
YXVUYFPLNHLAQZ-UHFFFAOYSA-N

>  <SMILES>
OCCCCCCC(O)C(O)CCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H35NO6

>  <Major_Isotope_Mass>
361.246438

>  <ALogP>
-5.6797

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02770

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCCCCCC(O)C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)

>  <Precursor_InChIKey>
MEHUJCGAYMDLEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.2249

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 3.0 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 7.7942 0.9999 0.0 0
M  V30 6 C 6.0621 1.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 8.6602 1.4999 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 N 5.1961 1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 C 8.6602 4.5 0.0 0
M  V30 15 O 9.5262 0.9999 0.0 0
M  V30 16 N 8.6602 -0.5 0.0 0
M  V30 17 C 6.9282 -0.4999 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 9.5262 4.0 0.0 0
M  V30 20 C 8.6602 -1.4999 0.0 0
M  V30 21 C 3.4641 1.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 9.5262 -1.9999 0.0 0
M  V30 24 C 7.7942 -1.9999 0.0 0
M  V30 25 C 2.598 0.9999 0.0 0
M  V30 26 C 3.4641 -0.4999 0.0 0
M  V30 27 C 9.5262 -3.0 0.0 0
M  V30 28 O 6.9282 -1.5 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 10.3923 -3.5 0.0 0
M  V30 32 C 8.6602 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 11.2583 -3.0 0.0 0
M  V30 36 O 10.3923 -4.5 0.0 0
M  V30 37 O 8.6602 -4.4999 0.0 0
M  V30 38 N 0.866 0.0 0.0 0
M  V30 39 C 0.866 1.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 12 17
M  V30 42 1 14 19
M  V30 43 1 26 30
M  V30 44 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaS\A@@EOJPGFm`T\R\bbbbbbRTVNfbRTVfRbuc@f`UbTuqwsPAD@qDEATUSUTA@@@ !B_`CW?Hc|_`CWoWx@bKvH@m\B_c?W@h`Bb@I~@Gx@u{wWoXb}upKW@gx?_`CWo]^}u{wW?Gx?u?q~Owx@u{wWo]^}b@KW@m\B_c?WoXb}

>  <Molecule Name>
BTM02771

>  <Molecule Name 2>
BTM02771

>  <InChI>
InChI=1S/C29H29N3O8/c1-32(2)13-14-7-9-15(10-8-14)30-18-11-12-19(31-28-26(37)24(35)25(36)27(40-28)29(38)39)21-20(18)22(33)16-5-3-4-6-17(16)23(21)34/h3-12,24-28,30-31,35-37H,13H2,1-2H3,(H,38,39)

>  <InChiKey>
GCLXUYJHIRTFJC-UHFFFAOYSA-N

>  <SMILES>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(NC4OC(C(O)C(O)C4O)C(O)=O)C=CC2NC5=CC=C(CN(C)C)C=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H29N3O8

>  <Major_Isotope_Mass>
547.195465

>  <ALogP>
2.4424

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02771

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(N)C=CC2NC4=CC=C(CN(C)C)C=C4

>  <Precursor_InChI>
InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

>  <Precursor_InChIKey>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.1633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 C 10.3923 2.25 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 11.6913 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 12.9903 2.25 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 N 7.7942 2.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2894 4.5 0.0 0
M  V30 14 C 12.9903 6.75 0.0 0
M  V30 15 O 14.2894 1.5 0.0 0
M  V30 16 N 12.9903 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 14.2894 6.0 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 3.8971 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 N 1.299 0.0 0.0 0 CHG=1
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 28 C 2.049 1.299 0.0 0
M  V30 29 C 0.549 1.299 0.0 0
M  V30 30 O -1.299 0.0 0.0 0
M  V30 31 C 0.0 -2.25 0.0 0
M  V30 32 C -2.598 -0.75 0.0 0
M  V30 33 O 1.299 -3.0 0.0 0
M  V30 34 C -1.299 -3.0 0.0 0
M  V30 35 C -3.8971 0.0 0.0 0
M  V30 36 C -2.598 -2.25 0.0 0
M  V30 37 O -1.299 -4.5 0.0 0
M  V30 38 O -3.8971 1.5 0.0 0
M  V30 39 O -5.1961 -0.75 0.0 0
M  V30 40 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 7 9
M  V30 41 1 12 17
M  V30 42 1 14 19
M  V30 43 1 23 24
M  V30 44 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaS\A@HEOI`GK`RZV^YirJJJJJIIQYsIYJQPjJYQLBZAVIM]Pxm@DPCD@AUUUUMPD@@@ !B_`CW@h`B_`CWoWx@bKvH@m\B_c?W@h`Bb@I~@Gx@uwwW_Xa}u?q~O}^}u{u~O}]}_c?JK}^}PAY@J_M{Rb}_EdhoPBgs^?M{mGcJK|ho

>  <Molecule Name>
BTM02772

>  <Molecule Name 2>
BTM02772

>  <InChI>
InChI=1S/C29H29N3O8/c1-32(2,28-26(37)24(35)25(36)27(40-28)29(38)39)13-14-7-9-15(10-8-14)31-19-12-11-18(30)20-21(19)23(34)17-6-4-3-5-16(17)22(20)33/h3-12,24-28,35-37H,13H2,1-2H3,(H3-,30,31,33,34,38,39)/p+1

>  <InChiKey>
REQRXTQAQFWAJE-UHFFFAOYSA-O

>  <SMILES>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(N)C=CC2NC4=CC=C(C[N+](C)(C)C5OC(C(O)=O)C(C(C5O)O)O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H30N3O8

>  <Major_Isotope_Mass>
548.20329

>  <ALogP>
0.5323

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02772

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(N)C=CC2NC4=CC=C(CN(C)C)C=C4

>  <Precursor_InChI>
InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

>  <Precursor_InChIKey>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.1633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.4999 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 6.0621 -1.9999 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 N 5.1961 1.5 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 4.3301 -2.9999 0.0 0
M  V30 14 C 6.0621 -2.9999 0.0 0
M  V30 15 O 2.598 -2.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 2.598 0.9999 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 C 5.1961 -3.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.0621 3.0 0.0 0
M  V30 22 C 4.3301 3.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 6.0621 4.0 0.0 0
M  V30 26 C 4.3301 4.0 0.0 0
M  V30 27 C 5.1961 4.5 0.0 0
M  V30 28 C 5.1961 5.5 0.0 0
M  V30 29 N 6.0621 6.0 0.0 0
M  V30 30 C 6.9282 5.5 0.0 0
M  V30 31 C 6.0621 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 2 13 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 32 1 12 17
M  V30 33 1 14 19
M  V30 34 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eod\L@@EOC`GFlbbbbbbRTVNfbQrTXDtBlRfVZ@H`FH`XBj`@@@ !B_`CW?Hc|_`CW_Wx@bGvH@m\B_c?W?H`BbOq~@Gx@uwwW_Xa}u?sW?Gx?uwu~@M^}u{u~O}]}_c?W_Xa}

>  <Molecule Name>
BTM02773

>  <Molecule Name 2>
BTM02773

>  <InChI>
InChI=1S/C25H23N3O3/c1-15(29)26-20-12-13-21(27-17-10-8-16(9-11-17)14-28(2)3)23-22(20)24(30)18-6-4-5-7-19(18)25(23)31/h4-13,27H,14H2,1-3H3,(H,26,29)

>  <InChiKey>
ODYFIAULYXFPNT-UHFFFAOYSA-N

>  <SMILES>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(NC(=O)C)C=CC2NC4=CC=C(CN(C)C)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H23N3O3

>  <Major_Isotope_Mass>
413.173942

>  <ALogP>
3.9109

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02773

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR1242

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C=2C(C(=O)C=3C1=CC=CC3)=C(N)C=CC2NC4=CC=C(CN(C)C)C=C4

>  <Precursor_InChI>
InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

>  <Precursor_InChIKey>
IVFRHOQHKQWEHJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.1633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 O 9.0932 0.0 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 9.0932 1.4999 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 1.299 1.5 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HIrVkAGdTtRbfRttRQRTDiIVjjjhHHjZ@@@ !BOwz}uwvH@hc__gwpo]]}bOrHwwx?_`A~_Xc|bOsWoX`@_`A~?H`BupA~?H`@_`KW?H`

>  <Molecule Name>
BTM02774

>  <Molecule Name 2>
BTM02774

>  <InChI>
InChI=1S/C17H22O9/c1-8(18)3-4-9-5-6-10(11(7-9)24-2)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h5-7,12-15,17,19-21H,3-4H2,1-2H3,(H,22,23)

>  <InChiKey>
ZZTWLFMGZPSSLW-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)CCC(=O)C)OC2OC(C(O)C(O)C2O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.5685

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02774

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)CCC(=O)C)O)OC

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

>  <Precursor_InChIKey>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@r@HHpPPPAFRRGQQIEIQQejBBJf@@@ !BPA[JKwx@u{vH?Gx@bGwW@h`Bb@KWoXa}b@JHoXc|_`BHoP

>  <Molecule Name>
BTM02775

>  <Molecule Name 2>
BTM02775

>  <InChI>
InChI=1S/C11H14O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h5-7H,3-4H2,1-2H3,(H,13,14,15)

>  <InChiKey>
RVQGXLBWVGRCSD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=C(C1)CCC(=O)C)OS(O)(=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O6S

>  <Major_Isotope_Mass>
274.051109

>  <ALogP>
0.8409

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02775

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=C(C1)CCC(=O)C)O)OC

>  <Precursor_InChI>
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

>  <Precursor_InChIKey>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}rsbTdmVmUUUUADE@@@ !B_`CW?Hc|bKu~`OC|u?rH_Ha}_hC~@Gx?bOrH_]]}_c~H?Gx?bGwW_Xa}bOp

>  <Molecule Name>
BTM02776

>  <Molecule Name 2>
BTM02776

>  <InChI>
InChI=1S/C16H20O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-14,16-19H,3,5,7H2,(H,20,21)

>  <InChiKey>
IPNPOTIQBQYEED-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCCC2OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O7

>  <Major_Isotope_Mass>
324.120903

>  <ALogP>
-1.1506

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02776

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAAJQSRLGAYGKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCCC2O

>  <Precursor_InChI>
InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2

>  <Precursor_InChIKey>
JAAJQSRLGAYGKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0888

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -2.598 2.25 0.0 0
M  V30 15 C -3.8971 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 11 13
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foA@R@HHpP@QddatTRbrcV\mUADDPiP@ !BeR}_Eha}_`A~Oxa}uwu~Oxc|_c~H_]]}bGvH?@

>  <Molecule Name>
BTM02777

>  <Molecule Name 2>
BTM02777

>  <InChI>
InChI=1S/C10H12O4S/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,11,12,13)

>  <InChiKey>
BBRHPEOPPAKBBX-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)CCCC2OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O4S

>  <Major_Isotope_Mass>
228.04563

>  <ALogP>
0.4453

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02777

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAAJQSRLGAYGKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)CCCC2O

>  <Precursor_InChI>
InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2

>  <Precursor_InChIKey>
JAAJQSRLGAYGKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0888

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 O 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.9282 -1.4999 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 6.0621 -3.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 C 5.1961 -4.5 0.0 0
M  V30 32 C 4.3301 -5.0 0.0 0
M  V30 33 C 4.3301 -6.0 0.0 0
M  V30 34 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKODfyYm_UUUUUUDTZjjjjjjjZjj`HAd !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@KHoT`BrKuH@lb}R@KHoT`BrKu~W|b}_e?HoWy_rKu~W|b}

>  <Molecule Name>
BTM02778

>  <Molecule Name 2>
BTM02778

>  <InChI>
InChI=1S/C26H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-19-20-33-26-23(29)21(27)22(28)24(34-26)25(30)31/h9-10,21-24,26-29H,2-8,11-20H2,1H3,(H,30,31)/b10-9-

>  <InChiKey>
YJGNUVDWMAIIMJ-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCC/C=C\CCCCCCCC)COCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O8

>  <Major_Isotope_Mass>
488.334918

>  <ALogP>
-4.65

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02778

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWVPFECTOKLOBL-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCC/C=C\CCCCCCCC)COCCO

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-

>  <Precursor_InChIKey>
KWVPFECTOKLOBL-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 28.5788 -0.75 0.0 0
M  V30 2 O 27.8288 -2.049 0.0 0
M  V30 3 O 29.3288 0.549 0.0 0
M  V30 4 O 27.2798 0.0 0.0 0
M  V30 5 O 29.8778 -1.4999 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 23.3826 -0.75 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 10.3923 -2.2499 0.0 0
M  V30 20 C 9.0932 -3.0 0.0 0
M  V30 21 C 9.0932 -4.5 0.0 0
M  V30 22 C 7.7942 -5.25 0.0 0
M  V30 23 C 7.7942 -6.75 0.0 0
M  V30 24 C 6.4951 -7.5 0.0 0
M  V30 25 C 6.4951 -9.0 0.0 0
M  V30 26 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesAR@HHpS`@cIICddddddddddmUUUUMUU@`E@ !B|wbt^Ha}uwvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH@gx@b@I~@H`B_`BH@gx@b@H

>  <Molecule Name>
BTM02779

>  <Molecule Name 2>
BTM02779

>  <InChI>
InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h9-10H,2-8,11-20H2,1H3,(H,21,22,23)/b10-9-

>  <InChiKey>
LDTCTAGTAXFWGB-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCC/C=C\CCCCCCCC)COCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H40O5S

>  <Major_Isotope_Mass>
392.259645

>  <ALogP>
-3.0541

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02779

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWVPFECTOKLOBL-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCC/C=C\CCCCCCCC)COCCO

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-

>  <Precursor_InChIKey>
KWVPFECTOKLOBL-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -5.1961 -0.4999 0.0 0
M  V30 18 O -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAH@@HIrVkAbdwKMkvnljITTcfuUUUUUP@T@@@ !B_c~Ho]]}u?q~ws]}bKwW?]_|_m~~O}^}uwu~O}_|u{wWo]_|u{wW?Gx@uwwW?M_|uwt

>  <Molecule Name>
BTM02780

>  <Molecule Name 2>
BTM02780

>  <InChI>
InChI=1S/C17H22O9/c18-12-13(19)15(16(21)22)26-17(14(12)20)25-10-7-23-11(24-8-10)6-9-4-2-1-3-5-9/h1-5,10-15,17-20H,6-8H2,(H,21,22)

>  <InChiKey>
WNAQTZUEQQKBGX-UHFFFAOYSA-N

>  <SMILES>
O1C(OCC(OC2OC(C(O)=O)C(C(C2O)O)O)C1)CC3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O9

>  <Major_Isotope_Mass>
370.126382

>  <ALogP>
-0.3784

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02780

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCBQUBIXYNMXER-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(OCC(O)C1)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

>  <Precursor_InChIKey>
SCBQUBIXYNMXER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O -1.732 -0.4999 0.0 0
M  V30 10 O -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 C -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 10 11
M  V30 19 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdy@r@HHpPT`AFRRGQIYJIJR`qVjjj@B@@@ !BmGos^}\Bb@KWoWx?u?sWo]^}u?sWo]\B_`CW_]\BupKW_P

>  <Molecule Name>
BTM02781

>  <Molecule Name 2>
BTM02781

>  <InChI>
InChI=1S/C11H14O6S/c12-18(13,14)17-10-7-15-11(16-8-10)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,12,13,14)

>  <InChiKey>
KBXYOYLYWUMRMA-UHFFFAOYSA-N

>  <SMILES>
O1C(OCC(OS(O)(=O)=O)C1)CC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O6S

>  <Major_Isotope_Mass>
274.051109

>  <ALogP>
1.2175

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02781

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SCBQUBIXYNMXER-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(OCC(O)C1)CC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

>  <Precursor_InChIKey>
SCBQUBIXYNMXER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 4.3301 2.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 3.4641 -0.4999 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkYrJZIQSIZSKPjBTgKUUUUUUUT@@ !BXDhV@M`KJS?`RmaKe`CXBrd?xDi`Rf~Uv@m?_krwJPB}m{vwoK]?_kvw_wy|mp

>  <Molecule Name>
BTM02782

>  <Molecule Name 2>
BTM02782

>  <InChI>
InChI=1S/C16H28O8/c1-8(2)6-9-7-16(3,4-5-22-9)24-15-12(19)10(17)11(18)13(23-15)14(20)21/h8-13,15,17-19H,4-7H2,1-3H3,(H,20,21)

>  <InChiKey>
HXBKXDRFOKWKMK-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CCO1)(C)OC2OC(C(O)=O)C(C(C2O)O)O)CC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.3472

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02782

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YVSNOTITPICPTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(CCO1)(C)O)CC(C)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-8(2)6-9-7-10(3,11)4-5-12-9/h8-9,11H,4-7H2,1-3H3

>  <Precursor_InChIKey>
YVSNOTITPICPTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4952 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -7.2452 -4.299 0.0 0
M  V30 22 C -5.7452 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}kLITTmUUUUMUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@Mwpw_Gx@MswsnCRx

>  <Molecule Name>
BTM02783

>  <Molecule Name 2>
BTM02783

>  <InChI>
InChI=1S/C15H24O7/c1-7-4-8(6-15(2,3)5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h4,8-12,14,16-18H,5-6H2,1-3H3,(H,19,20)

>  <InChiKey>
TWCQRWFMMHOWMC-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(OC2OC(C(O)=O)C(C(C2O)O)O)CC(C1)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O7

>  <Major_Isotope_Mass>
316.152203

>  <ALogP>
0.1916

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02783

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LDRWAWZXDDBHTG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(O)CC(C1)(C)C)C

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3

>  <Precursor_InChIKey>
LDRWAWZXDDBHTG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 13 C -2.049 -4.299 0.0 0
M  V30 14 C -0.549 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzIJJRjuTuUQU@@ !Bu@^KA{]||GrwoWy?mwrw_[_}mwq~_s|ieV@

>  <Molecule Name>
BTM02784

>  <Molecule Name 2>
BTM02784

>  <InChI>
InChI=1S/C9H16O4S/c1-7-4-8(13-14(10,11)12)6-9(2,3)5-7/h4,8H,5-6H2,1-3H3,(H,10,11,12)

>  <InChiKey>
ZMWJSBHTEIYDFW-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(OS(O)(=O)=O)CC(C1)(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O4S

>  <Major_Isotope_Mass>
220.07693

>  <ALogP>
1.7875

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02784

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LDRWAWZXDDBHTG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(O)CC(C1)(C)C)C

>  <Precursor_InChI>
InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3

>  <Precursor_InChIKey>
LDRWAWZXDDBHTG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.1201

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly`H@O@PSdmVbdwKMkzpeMUUUUSP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}_|

>  <Molecule Name>
BTM02785

>  <Molecule Name 2>
BTM02785

>  <InChI>
InChI=1S/C10H17NO8/c1-4(12)11-2-3-18-10-7(15)5(13)6(14)8(19-10)9(16)17/h5-8,10,13-15H,2-3H2,1H3,(H,11,12)(H,16,17)

>  <InChiKey>
NVZPOMFVCFAEPT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H17NO8

>  <Major_Isotope_Mass>
279.095417

>  <ALogP>
-2.7067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02785

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVCJKHHOXFKFRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NCCO)C

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)

>  <Precursor_InChIKey>
PVCJKHHOXFKFRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVJ`NaLJPBLddNRTVji`@ !BmGos^}_|bOsW_]_|uwwW?M]}_`@

>  <Molecule Name>
BTM02786

>  <Molecule Name 2>
BTM02786

>  <InChI>
InChI=1S/C4H9NO5S/c1-4(6)5-2-3-10-11(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)

>  <InChiKey>
LNMOWQDPLZQSJJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NCCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H9NO5S

>  <Major_Isotope_Mass>
183.020143

>  <ALogP>
-1.1108

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02786

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVCJKHHOXFKFRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NCCO)C

>  <Precursor_InChI>
InChI=1S/C4H9NO2/c1-4(7)5-2-3-6/h6H,2-3H2,1H3,(H,5,7)

>  <Precursor_InChIKey>
PVCJKHHOXFKFRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0633

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pJ@JZFhugMzoX@cIDeEDhiimddiiYUUTsMUTuL@@ !Bb@KW@ha}uwvH@gx?upI~Oxa}uwvH_Wx@uwu~Ox`B_c?W@ha}bGwW_X`BbOq~Owx@bGu~Oxc|

>  <Molecule Name>
BTM02787

>  <Molecule Name 2>
BTM02787

>  <InChI>
InChI=1S/C16H27N3O8S/c1-3-27-16(26)9(2)7-28-8-11(14(23)18-6-13(21)22)19-12(20)5-4-10(17)15(24)25/h9-11H,3-8,17H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
UZRFUJVCZRFVRY-UHFFFAOYSA-N

>  <SMILES>
O=C(OCC)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H27N3O8S

>  <Major_Isotope_Mass>
421.151886

>  <ALogP>
-2.0981

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02787

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUPCQIBBMFXVTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCC)C(=C)C

>  <Precursor_InChI>
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3

>  <Precursor_InChIKey>
SUPCQIBBMFXVTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
114.068

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 8.25 0.0 0
M  V30 2 C 2.598 6.75 0.0 0
M  V30 3 O 1.299 6.0 0.0 0
M  V30 4 C 3.8971 6.0 0.0 0
M  V30 5 O 3.8971 4.5 0.0 0
M  V30 6 C 5.1961 6.75 0.0 0
M  V30 7 C 5.1961 3.75 0.0 0
M  V30 8 O 5.1961 8.25 0.0 0
M  V30 9 C 6.4952 6.0 0.0 0
M  V30 10 O 5.1961 2.25 0.0 0
M  V30 11 C 6.4952 4.5 0.0 0
M  V30 12 O 7.7942 6.75 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 7.7942 3.75 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 7.7942 2.25 0.0 0
M  V30 17 C 6.4952 3.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 C 6.4952 -1.5 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 10.3923 -2.25 0.0 0
M  V30 29 C 11.8923 -0.75 0.0 0
M  V30 30 C 11.1422 0.549 0.0 0
M  V30 31 O 1.848 -2.049 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 3.348 -2.049 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 2 32 34
M  V30 34 1 9 11
M  V30 35 1 20 21
M  V30 36 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPA@@@DBNIMKGlbfbTTrVdtVdVVTfdXbfQTvsUUUUUUUUUUMP@@ !B\?mJKu|VUQAs^s?fRb?_eiTP\wms~u|VWq[W?Gx?raCW_Wx@uwu~O}\B_`BH?M]}uwu~@M\BmGos^yTPbOq_JWx@

>  <Molecule Name>
BTM02788

>  <Molecule Name 2>
BTM02788

>  <InChI>
InChI=1S/C26H44O8/c1-7-24(4,32)13-9-16-25(5)12-8-11-23(2,3)15(25)10-14-26(16,6)34-22-19(29)17(27)18(28)20(33-22)21(30)31/h7,15-20,22,27-29,32H,1,8-14H2,2-6H3,(H,30,31)

>  <InChiKey>
BZGJOZFZYTXSST-UHFFFAOYSA-N

>  <SMILES>
CC12C(CCC(C=C)(C)O)C(C)(OC3OC(C(O)=O)C(C(C3O)O)O)CCC1C(C)(C)CCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H44O8

>  <Major_Isotope_Mass>
484.303618

>  <ALogP>
0.3318

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02788

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
47111

>  <Precursor_SMILE>
CC12C(CCC(C=C)(C)O)C(C)(O)CCC1C(C)(C)CCC2

>  <Precursor_InChI>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

>  <Precursor_InChIKey>
XVULBTBTFGYVRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2715

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 3.8971 1.5 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 3.8971 -1.5 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 O -0.549 1.299 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0
M  V30 25 C -2.049 1.299 0.0 0
M  V30 26 C -1.299 -3.0 0.0 0
M  V30 27 C 1.299 -3.0 0.0 0
M  V30 28 C 1.299 -1.5 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 C -1.299 -4.5 0.0 0
M  V30 31 C 1.299 -4.5 0.0 0
M  V30 32 C 0.0 -5.25 0.0 0
M  V30 33 C -2.799 -4.4999 0.0 0
M  V30 34 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 9 11
M  V30 35 1 26 29
M  V30 36 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPA@@@DBNIMKFlbfbTTrVdrJbdTfrL`bdqswsUUUUTuUUUUUP@@ !B|wm_ylhoPJesntioW~[Jkt@i\{os^|horj~H@gx?Wre~@M]}_c~H_]]}PBe~O|hP_c?W@gx@uwwW_]^}upJt^?M{

>  <Molecule Name>
BTM02789

>  <Molecule Name 2>
BTM02789

>  <InChI>
InChI=1S/C26H44O8/c1-7-24(4,34-22-19(29)17(27)18(28)20(33-22)21(30)31)13-9-16-25(5)12-8-11-23(2,3)15(25)10-14-26(16,6)32/h7,15-20,22,27-29,32H,1,8-14H2,2-6H3,(H,30,31)

>  <InChiKey>
RYSAZQUTWCXBIB-UHFFFAOYSA-N

>  <SMILES>
CC12C(CCC(C=C)(C)OC3OC(C(O)=O)C(C(C3O)O)O)C(C)(O)CCC1C(C)(C)CCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H44O8

>  <Major_Isotope_Mass>
484.303618

>  <ALogP>
0.3318

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02789

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
47111

>  <Precursor_SMILE>
CC12C(CCC(C=C)(C)O)C(C)(O)CCC1C(C)(C)CCC2

>  <Precursor_InChI>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3

>  <Precursor_InChIKey>
XVULBTBTFGYVRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2715

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.807 1.4486 0.0 0
M  V30 2 C 3.9125 0.0 0.0 0
M  V30 3 C 2.6083 -0.7529 0.0 0
M  V30 4 C 5.0464 -0.6707 0.0 0
M  V30 5 O 1.3041 0.0 0.0 0
M  V30 6 C 2.6083 -2.2588 0.0 0
M  V30 7 C 5.2166 -2.2588 0.0 0
M  V30 8 C 6.5208 0.0 0.0 0
M  V30 9 C 1.3041 1.5059 0.0 0
M  V30 10 C 3.9125 -3.0118 0.0 0
M  V30 11 C 1.3041 -3.0118 0.0 0
M  V30 12 C 6.5208 -3.0118 0.0 0
M  V30 13 O 2.6083 2.2588 0.0 0
M  V30 14 C 0.0 2.2588 0.0 0
M  V30 15 C 0.0 -2.2588 0.0 0
M  V30 16 C 1.3041 -4.5177 0.0 0
M  V30 17 O 6.6782 -4.5095 0.0 0
M  V30 18 C 6.5996 -1.5079 0.0 0
M  V30 19 C 7.8965 -2.3993 0.0 0
M  V30 20 C 2.6083 3.7648 0.0 0
M  V30 21 O -1.3041 1.5059 0.0 0
M  V30 22 C 0.0 3.7648 0.0 0
M  V30 23 S 8.1512 -4.8226 0.0 0
M  V30 24 C 5.5797 -0.6979 0.0 0
M  V30 25 C 7.8683 -0.7994 0.0 0
M  V30 26 C 8.9042 -3.5184 0.0 0
M  V30 27 C 8.5081 -1.0167 0.0 0
M  V30 28 C 3.9125 4.5177 0.0 0
M  V30 29 C 1.3041 4.5177 0.0 0
M  V30 30 O -1.3041 4.5177 0.0 0
M  V30 31 O 7.9938 -6.3202 0.0 0
M  V30 32 O 9.3695 -5.7077 0.0 0
M  V30 33 C 5.4155 0.816 0.0 0
M  V30 34 C 3.9949 -1.3714 0.0 0
M  V30 35 C 8.0202 0.6795 0.0 0
M  V30 36 C 10.3772 -3.2053 0.0 0
M  V30 37 C 9.8349 -0.654 0.0 0
M  V30 38 O 5.2166 3.7648 0.0 0
M  V30 39 O 3.9125 6.0237 0.0 0
M  V30 40 O 1.3041 6.0237 0.0 0
M  V30 41 Br 4.3633 1.7507 0.0 0
M  V30 42 C 6.7572 1.4997 0.0 0
M  V30 43 C 9.362 1.3632 0.0 0
M  V30 44 C 10.8426 -1.7731 0.0 0
M  V30 45 O 6.8361 3.0035 0.0 0
M  V30 46 C 9.4408 2.867 0.0 0
M  V30 47 C 10.625 0.543 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 20 29
M  V30 29 1 22 30
M  V30 30 2 23 31
M  V30 31 2 23 32
M  V30 32 1 24 33
M  V30 33 1 24 34
M  V30 34 2 25 35
M  V30 35 1 26 36
M  V30 36 2 27 37
M  V30 37 2 28 38
M  V30 38 1 28 39
M  V30 39 1 29 40
M  V30 40 1 33 41
M  V30 41 2 33 42
M  V30 42 1 35 43
M  V30 43 2 36 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 1 7 10
M  V30 48 1 22 29
M  V30 49 1 23 26
M  V30 50 1 35 42
M  V30 51 1 37 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\pML@BC@bkgojV^SPLQhHEqLbbbbTVfbdRaTTTrbbRTUfWTXdjNZfQeIu``hjjjj`BiR@ZbJb`@@@ !BOJT|zg{S_hp|iSre@zTCzg{SONi~txNe_dq~cCreTvx@cgZS`~h|zdOj^RMzG@j}@zT|iPNe_dq~c@OjM[uL[cTBSFy~tw{S_mNCzhOj^apJoPj}OJUL[dqn^RL

>  <Molecule Name>
BTM02790

>  <Molecule Name 2>
BTM02790

>  <InChI>
InChI=1S/C33H36Br2O11S/c1-13(2)17-11-20(15(5)23(34)25(17)36)33(19-9-7-8-10-22(19)47(42,43)46-33)21-12-18(14(3)4)29(24(35)16(21)6)44-32-28(39)26(37)27(38)30(45-32)31(40)41/h7-14,26-28,30,32,36-39H,1-6H3,(H,40,41)

>  <InChiKey>
GWINJNIILYJRGD-UHFFFAOYSA-N

>  <SMILES>
S1(OC(C2=C(C(Br)=C(C(=C2)C(C)C)O)C)(C3=C(C(Br)=C(C(=C3)C(C)C)OC4OC(C(O)C(O)C4O)C(O)=O)C)C5=C1C=CC=C5)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H36Br2O11S

>  <Major_Isotope_Mass>
798.034507

>  <ALogP>
5.4972

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02790

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUHCTOLBWMJMLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1(OC(C2=C(C(Br)=C(C(=C2)C(C)C)O)C)(C3=C(C(Br)=C(C(=C3)C(C)C)O)C)C4=C1C=CC=C4)(=O)=O

>  <Precursor_InChI>
InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3

>  <Precursor_InChIKey>
NUHCTOLBWMJMLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
622.0024

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0
M  V30 16 C 1.732 1.4999 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ}heMUUUUM@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKwHoP

>  <Molecule Name>
BTM02791

>  <Molecule Name 2>
BTM02791

>  <InChI>
InChI=1S/C11H18O7/c1-3-5(4-2)17-11-8(14)6(12)7(13)9(18-11)10(15)16/h3,5-9,11-14H,1,4H2,2H3,(H,15,16)

>  <InChiKey>
HHTQBFOXTXKAJR-UHFFFAOYSA-N

>  <SMILES>
CCC(OC1OC(C(O)=O)C(C(C1O)O)O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O7

>  <Major_Isotope_Mass>
262.105253

>  <ALogP>
-1.6846

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02791

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(O)C=C

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3

>  <Precursor_InChIKey>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 -2.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPzIKUSQU@@ !Bu@^KA{]||Grw_Wy?mwrw_[_}

>  <Molecule Name>
BTM02792

>  <Molecule Name 2>
BTM02792

>  <InChI>
InChI=1S/C5H10O4S/c1-3-5(4-2)9-10(6,7)8/h3,5H,1,4H2,2H3,(H,6,7,8)

>  <InChiKey>
WRPODPVWZJYVTE-UHFFFAOYSA-N

>  <SMILES>
CCC(OS(O)(=O)=O)C=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O4S

>  <Major_Isotope_Mass>
166.02998

>  <ALogP>
-0.0887

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02792

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(O)C=C

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3

>  <Precursor_InChIKey>
VHVMXWZXFBOANQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 10.3923 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 N 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 1.0 0.0 0
M  V30 11 O 7.7942 -2.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 10.3923 1.5 0.0 0
M  V30 15 N 12.1243 1.5 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 12.9903 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.1243 2.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 12.9903 3.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 O 13.8564 2.5 0.0 0
M  V30 26 O 12.9903 4.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 N 15.5884 -1.5 0.0 0
M  V30 29 C 16.4544 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 17.3205 -0.5 0.0 0
M  V30 32 O 16.4544 1.0 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edX\NH@AGMeK@aigo`@cIEDdhdeLieddheChcUUTttuUSUST@@@ !BuwvH_Wx?upJH@m]}uwvH_Wx@_c?W@h`BupJH@m]}_`BH_Wx@u?rH?H`BuwvH_Xa}_`CW@gx?b@KW_Wx@bGwW@m]}

>  <Molecule Name>
BTM02793

>  <Molecule Name 2>
BTM02793

>  <InChI>
InChI=1S/C23H41N3O7S/c1-2-3-4-5-6-7-8-9-10-17(13-14-27)34-16-19(22(31)25-15-21(29)30)26-20(28)12-11-18(24)23(32)33/h14,17-19H,2-13,15-16,24H2,1H3,(H,25,31)(H,26,28)(H,29,30)(H,32,33)

>  <InChiKey>
PNGHCAPRFFZTCP-UHFFFAOYSA-N

>  <SMILES>
C(CC(CCCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H41N3O7S

>  <Major_Isotope_Mass>
503.266522

>  <ALogP>
-5.4148

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02793

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VMUNAKQXJLHODT-VAWYXSNFSA-N

>  <Precursor_SMILE>
C(/C=C/CCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+

>  <Precursor_InChIKey>
VMUNAKQXJLHODT-VAWYXSNFSA-N

>  <Precursor_Major_Isotope_Mass>
196.1827

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 6.4951 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 3.8971 -4.4999 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 2.598 -5.2499 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 O 7.7942 -5.25 0.0 0
M  V30 15 C 1.299 -4.4999 0.0 0
M  V30 16 O 5.1961 -6.75 0.0 0
M  V30 17 O 0.0 -5.2499 0.0 0
M  V30 18 C 1.299 -2.9999 0.0 0
M  V30 19 C -1.299 -4.4999 0.0 0
M  V30 20 O 2.598 -2.2499 0.0 0
M  V30 21 C 0.0 -2.2499 0.0 0
M  V30 22 C -2.598 -5.2499 0.0 0
M  V30 23 C -1.299 -2.9999 0.0 0
M  V30 24 O 0.0 -0.7499 0.0 0
M  V30 25 O -2.598 -6.7499 0.0 0
M  V30 26 O -3.8971 -4.4999 0.0 0
M  V30 27 O -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 10 13
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAh@@Hu[p\}GMZSKJkN}lvsHqVmPPTUUUTtP@@ !B_c~HoS\}BOsW_Gz?bKtwOS\}BOsW_Gz?_c|wOS\}?g?W?C]}_`Bw?Wx?u?pw?@b}M{twoP

>  <Molecule Name>
BTM02794

>  <Molecule Name 2>
BTM02794

>  <InChI>
InChI=1S/C16H20O11/c1-2-3-25-15(24)6-4-7(17)9(18)8(5-6)26-16-12(21)10(19)11(20)13(27-16)14(22)23/h4-5,10-13,16-21H,2-3H2,1H3,(H,22,23)

>  <InChiKey>
BSJFZKYPPHWJFT-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(=C(C(=C1)O)O)OC2OC(C(O)C(O)C2O)C(O)=O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O11

>  <Major_Isotope_Mass>
388.100561

>  <ALogP>
-1.2371

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02794

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(=C(C(=C1)O)O)O)OCCC

>  <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

>  <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.4999 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O 2.598 -5.25 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 O 7.7942 -5.2499 0.0 0
M  V30 15 O 5.1961 -6.75 0.0 0
M  V30 16 C 6.4951 -7.5 0.0 0
M  V30 17 O 7.7942 -6.75 0.0 0
M  V30 18 C 6.4951 -9.0 0.0 0
M  V30 19 C 9.0932 -7.5 0.0 0
M  V30 20 O 5.1961 -9.75 0.0 0
M  V30 21 C 7.7942 -9.7499 0.0 0
M  V30 22 C 10.3923 -6.75 0.0 0
M  V30 23 C 9.0932 -9.0 0.0 0
M  V30 24 O 7.7942 -11.2499 0.0 0
M  V30 25 O 10.3923 -5.25 0.0 0
M  V30 26 O 11.6913 -7.5 0.0 0
M  V30 27 O 10.3923 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 10 13
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAh@@HuYp\}GM^QQJIIJHyQJJYQRLUkTDEEUUUMD@@ !B_hBH@e_|RKu~@M\}b@IW?E_|RKu~`M\}usuW?M\}?k}W@m^}_h@w_W{_UpKW@hb}u{wWoP

>  <Molecule Name>
BTM02795

>  <Molecule Name 2>
BTM02795

>  <InChI>
InChI=1S/C16H20O11/c1-2-3-25-15(24)6-4-7(17)12(8(18)5-6)26-16-11(21)9(19)10(20)13(27-16)14(22)23/h4-5,9-11,13,16-21H,2-3H2,1H3,(H,22,23)

>  <InChiKey>
XTXINTNATCHYBF-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(=C(C(=C1)O)OC2OC(C(O)C(O)C2O)C(O)=O)O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O11

>  <Major_Isotope_Mass>
388.100561

>  <ALogP>
-1.2371

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02795

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(=C(C(=C1)O)O)O)OCCC

>  <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

>  <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.9999 0.0 0
M  V30 2 O 7.2942 0.1339 0.0 0
M  V30 3 O 8.2942 1.866 0.0 0
M  V30 4 O 6.9282 1.4999 0.0 0
M  V30 5 O 8.6602 0.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 5.1961 2.4999 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 O 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@J@HHpPRg^@DYIH]EELULehruADDuP@@ !B|wbt^Hb}u{vH@gx@bGwW@h`B_c~H@ha}b@I~@Hb}b@JHoX`B

>  <Molecule Name>
BTM02796

>  <Molecule Name 2>
BTM02796

>  <InChI>
InChI=1S/C10H12O8S/c1-2-3-17-10(13)6-4-7(11)9(8(12)5-6)18-19(14,15)16/h4-5,11-12H,2-3H2,1H3,(H,14,15,16)

>  <InChiKey>
BAUIQAMVBREMTC-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(=C(C(=C1)O)OS(O)(=O)=O)O)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O8S

>  <Major_Isotope_Mass>
292.025288

>  <ALogP>
0.1723

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02796

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(=C(C(=C1)O)O)O)OCCC

>  <Precursor_InChI>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

>  <Precursor_InChIKey>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0684

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 N 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 N 2.598 -2.25 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 N 7.7942 2.25 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 3.8971 -4.5 0.0 0
M  V30 25 C 5.1961 -2.25 0.0 0
M  V30 26 C 5.1961 -5.25 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 1 19 21
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoHp@IAsTBB\u[HiheELeihddcDdIRRkvuUUUA@e@A@BBT !B_`BH@m\Bu{u~@M\Bb@KW@m^}_`A~@Gx?upJHo]^}b@I~Owx?bKwWo]^}_c~Ho]^}_c}~O}^}

>  <Molecule Name>
BTM02797

>  <Molecule Name 2>
BTM02797

>  <InChI>
InChI=1S/C18H20N4O6/c19-9-6-7-11(22-21-10-4-2-1-3-5-10)12(8-9)20-17-15(25)13(23)14(24)16(28-17)18(26)27/h1-8,13-17,20,23-25H,19H2,(H,26,27)/b22-21-

>  <InChiKey>
UFURKZSCNSQPFW-DQRAZIAOSA-N

>  <SMILES>
N(C1=CC(N)=CC=C1/N=N\C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N4O6

>  <Major_Isotope_Mass>
388.138284

>  <ALogP>
1.5453

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02797

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_SMILE>
NC1=CC(N)=CC=C1/N=N\C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

>  <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_Major_Isotope_Mass>
212.1061

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 N 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 N 2.598 2.2499 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 N 2.598 -0.75 0.0 0
M  V30 22 N 2.598 -2.25 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 3.8971 -4.5 0.0 0
M  V30 25 C 5.1961 -2.25 0.0 0
M  V30 26 C 5.1961 -5.25 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 1 18 20
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoHp@IIKTBB\u[HiheELeidhTeDdIT\kvuUUU@DS@A@BAT !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Ha}b@JH?Gx@bGvH?Hb}_c?WoXb}_c}~Oxb}

>  <Molecule Name>
BTM02798

>  <Molecule Name 2>
BTM02798

>  <InChI>
InChI=1S/C18H20N4O6/c19-11-8-10(6-7-12(11)22-21-9-4-2-1-3-5-9)20-17-15(25)13(23)14(24)16(28-17)18(26)27/h1-8,13-17,20,23-25H,19H2,(H,26,27)/b22-21-

>  <InChiKey>
FUCNJTNVYCSJKM-DQRAZIAOSA-N

>  <SMILES>
NC1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1/N=N\C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N4O6

>  <Major_Isotope_Mass>
388.138284

>  <ALogP>
1.5453

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02798

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_SMILE>
NC1=CC(N)=CC=C1/N=N\C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

>  <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_Major_Isotope_Mass>
212.1061

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 N -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 N -2.598 2.25 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 N -1.299 -4.4999 0.0 0
M  V30 14 C -3.8971 1.5 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -6.4951 1.5 0.0 0
M  V30 18 C -5.1961 -0.7499 0.0 0
M  V30 19 C -6.4951 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 10 12
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleI@@D\TXFQQZJIIHqIRuEKTDBT@@@aI@ !B_`BH?M_|bKvH@gx?_`BHoXb}bOq~Owx?bKu~Oxc|bKvHoXc|

>  <Molecule Name>
BTM02799

>  <Molecule Name 2>
BTM02799

>  <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-14-9-11(15)7-8-13(14)18-17-12-5-3-2-4-6-12/h2-9H,15H2,1H3,(H,16,19)/b18-17-

>  <InChiKey>
JVKZECUWJDCVDG-ZCXUNETKSA-N

>  <SMILES>
N(C1=CC(N)=CC=C1/N=N\C2=CC=CC=C2)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N4O

>  <Major_Isotope_Mass>
254.116761

>  <ALogP>
3.0138

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02799

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_SMILE>
NC1=CC(N)=CC=C1/N=N\C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

>  <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_Major_Isotope_Mass>
212.1061

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0
M  V30 13 N -3.8971 -4.4999 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C -2.598 -6.75 0.0 0
M  V30 16 C -1.299 -4.4999 0.0 0
M  V30 17 C -1.299 -7.4999 0.0 0
M  V30 18 C 0.0 -5.2499 0.0 0
M  V30 19 C 0.0 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleI@@DRtXFQQZIJEIQIBUEKT@QL@@@ai@ !B_c~Ho]^}bOq~@Ha}bOrH?Gx@bGvH?Hb}_c?WoXb}_c}~Oxb}

>  <Molecule Name>
BTM02800

>  <Molecule Name 2>
BTM02800

>  <InChI>
InChI=1S/C14H14N4O/c1-10(19)16-12-7-8-14(13(15)9-12)18-17-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,19)/b18-17-

>  <InChiKey>
YBYYPIQOLFUUFJ-ZCXUNETKSA-N

>  <SMILES>
NC1=CC(NC(=O)C)=CC=C1/N=N\C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N4O

>  <Major_Isotope_Mass>
254.116761

>  <ALogP>
3.0138

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02800

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_SMILE>
NC1=CC(N)=CC=C1/N=N\C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15-

>  <Precursor_InChIKey>
IWRVPXDHSLTIOC-NXVVXOECSA-N

>  <Precursor_Major_Isotope_Mass>
212.1061

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.0525 -3.5 0.0 0
M  V30 2 C 18.1865 -3.0 0.0 0
M  V30 3 O 17.3205 -3.5 0.0 0
M  V30 4 C 18.1865 -2.0 0.0 0
M  V30 5 O 17.3205 -1.4999 0.0 0
M  V30 6 C 19.0525 -1.5 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -2.0 0.0 0
M  V30 9 C 19.0525 -0.4999 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 18.1865 0.0 0.0 0
M  V30 12 O 19.9185 0.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 18.1865 0.9999 0.0 0
M  V30 15 C 15.5884 -1.4999 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 16.4544 -2.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMK@dfyYm^wUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}BOsW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM02801

>  <Molecule Name 2>
BTM02801

>  <InChI>
InChI=1S/C26H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h20-24,26-30H,2-19H2,1H3,(H,31,32)

>  <InChiKey>
QJIIULIOFFDBPG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O8

>  <Major_Isotope_Mass>
490.350569

>  <ALogP>
-7.4488

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02801

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3

>  <Precursor_InChIKey>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 O 15.5884 -1.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKODfyYm_mUUUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02802

>  <Molecule Name 2>
BTM02802

>  <InChI>
InChI=1S/C26H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(27)19-33-26-23(30)21(28)22(29)24(34-26)25(31)32/h20-24,26-30H,2-19H2,1H3,(H,31,32)

>  <InChiKey>
GQXHYBZMZUQZTE-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O8

>  <Major_Isotope_Mass>
490.350569

>  <ALogP>
-7.4488

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02802

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3

>  <Precursor_InChIKey>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0 CFG=1
M  V30 8 O 23.3826 -2.25 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesAR@HHpS`@cIICeLddddddddmUUUUUUUPXP@ !BmGos^x`BupJH_Xc|_`BH_X`BbGvH?Ha}b@JH_Xc|bGvH@ha}b@JH_X`BbGvH@ha}b@H

>  <Molecule Name>
BTM02803

>  <Molecule Name 2>
BTM02803

>  <InChI>
InChI=1S/C20H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19-25-26(22,23)24/h20-21H,2-19H2,1H3,(H,22,23,24)

>  <InChiKey>
HSOFRNUZIXONEU-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O5S

>  <Major_Isotope_Mass>
394.275295

>  <ALogP>
-5.8529

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02803

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3

>  <Precursor_InChIKey>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.9807 -0.75 0.0 0
M  V30 2 O 25.2307 -2.049 0.0 0
M  V30 3 O 26.7307 0.549 0.0 0
M  V30 4 O 24.6817 0.0 0.0 0
M  V30 5 O 27.2798 -1.5 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0 CFG=2
M  V30 7 C 23.3826 -2.2499 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 O 22.0836 -3.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesAR@HHpPP@cIICheddddddddmUUUUUUUPiP@ !Bu@^KA{]||Grw?Wy?mwsp?[]}mwrw?[]|mwvw_K]}mwrw_[]|mwvw_K_}mwrw?[]|m?t

>  <Molecule Name>
BTM02804

>  <Molecule Name 2>
BTM02804

>  <InChI>
InChI=1S/C20H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-21)25-26(22,23)24/h20-21H,2-19H2,1H3,(H,22,23,24)

>  <InChiKey>
WUWYDPQMPGYNME-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCC(CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O5S

>  <Major_Isotope_Mass>
394.275295

>  <ALogP>
-5.8529

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02804

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C20H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21/h20-22H,2-19H2,1H3

>  <Precursor_InChIKey>
KUWCMTFKTVOJID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.3184

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 7.7942 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 15.5884 -0.5 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lNH@AGMmK@aigo`@cIEDdhdeEieddheCiUSULtuUSUS@PTP !Bb@KW@ha}_`CW_Xc|bOsW?Gx?bGu~@M]}bGwW_Xc|_c?W?Gx?bGwW_]]}b@KW@m\B_c~H_Wx@uwvH@gx?upH

>  <Molecule Name>
BTM02805

>  <Molecule Name 2>
BTM02805

>  <InChI>
InChI=1S/C21H35N3O7S/c1-2-3-4-5-6-7-8-15(11-12-25)32-14-17(20(29)23-13-19(27)28)24-18(26)10-9-16(22)21(30)31/h7-8,12,15-17H,2-6,9-11,13-14,22H2,1H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/b8-7+

>  <InChiKey>
VTACGSLAXZCWRQ-BQYQJAHWSA-N

>  <SMILES>
C(CC(/C=C/CCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H35N3O7S

>  <Major_Isotope_Mass>
473.219571

>  <ALogP>
-3.2514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02805

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVIUIIFPIWRILL-XBLVEGMJSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/CCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+

>  <Precursor_InChIKey>
UVIUIIFPIWRILL-XBLVEGMJSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.1667 0.9945 0.0 0
M  V30 22 C -6.9757 -0.4067 0.0 0
M  V30 23 C -6.9952 2.0956 0.0 0
M  V30 24 C -7.1448 1.2024 0.0 0
M  V30 25 C -7.6448 0.3364 0.0 0
M  V30 26 C -7.9087 1.6889 0.0 0
M  V30 27 C -6.7444 3.0637 0.0 0
M  V30 28 C -8.4463 2.532 0.0 0
M  V30 29 C -8.9077 1.6449 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 9 11
M  V30 30 1 18 20
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`PN@@@DBNIMKLbfbTTrVfRffbTLDTbrzFFfZjjjjjjjjjh@@ !B_`CW@hc|bKu~`OC|u?rH?Ha}_hC~@H`BbOrH_Wz@b@JH?Hb}_`BH@gx?RKveOxb}_c~H?D@VRb|

>  <Molecule Name>
BTM02806

>  <Molecule Name 2>
BTM02806

>  <InChI>
InChI=1S/C22H36O7/c1-10-14-8-12(22(10,2)3)9-15(14)11-5-4-6-13(7-11)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h10-19,21,23-25H,4-9H2,1-3H3,(H,26,27)

>  <InChiKey>
NZERJJHNTFXEHN-UHFFFAOYSA-N

>  <SMILES>
C1(CC2CC1C(C2(C)C)C)C3CCCC(C3)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H36O7

>  <Major_Isotope_Mass>
412.246103

>  <ALogP>
-2.2722

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02806

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWVZAZPLUTUBKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC2CC1C(C2(C)C)C)C3CCCC(C3)O

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3

>  <Precursor_InChIKey>
BWVZAZPLUTUBKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 C -3.5311 2.0956 0.0 0
M  V30 16 C -3.6807 1.2024 0.0 0
M  V30 17 C -4.1807 0.3364 0.0 0
M  V30 18 C -4.4446 1.6889 0.0 0
M  V30 19 C -3.2803 3.0637 0.0 0
M  V30 20 C -4.9822 2.532 0.0 0
M  V30 21 C -5.4436 1.6449 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 10 12
M  V30 22 1 16 17
M  V30 23 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fj}@R@HHpP@QddatRTttRadm^BFJuUUUUUU@@@ !B\wbt^Ha}u{vH?Ha}_hBH@hc|bKu~@H`B_c}HoZT?bKu~Oxc|PAYJKp

>  <Molecule Name>
BTM02807

>  <Molecule Name 2>
BTM02807

>  <InChI>
InChI=1S/C16H28O4S/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(7-11)20-21(17,18)19/h10-15H,4-9H2,1-3H3,(H,17,18,19)

>  <InChiKey>
XQXODDXMCAPEGZ-UHFFFAOYSA-N

>  <SMILES>
C1(CC2CC1C(C2(C)C)C)C3CCCC(C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O4S

>  <Major_Isotope_Mass>
316.17083

>  <ALogP>
-0.6763

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02807

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWVZAZPLUTUBKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC2CC1C(C2(C)C)C)C3CCCC(C3)O

>  <Precursor_InChI>
InChI=1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-15,17H,4-9H2,1-3H3

>  <Precursor_InChIKey>
BWVZAZPLUTUBKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 O 3.598 1.0 0.0 0
M  V30 3 O 1.598 0.9999 0.0 0
M  V30 4 O 2.598 2.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 10 12
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@j@HHqpwlejt@QddebbRtrbfTTmARmAAEUUMD@@ !B\wbt^M^}bGvH@gx?_`BH_Xa}u?q~O{^}_hCW@hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM02808

>  <Molecule Name 2>
BTM02808

>  <InChI>
InChI=1S/C12H14O10S/c13-7-8(14)10(11(16)17)22-12(9(7)15)21-5-3-1-2-4-6(5)23(18,19)20/h1-4,7-10,12-15H,(H,16,17)(H,18,19,20)

>  <InChiKey>
RXXABPDGXQAPAS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O10S

>  <Major_Isotope_Mass>
350.030768

>  <ALogP>
-0.9322

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02808

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IULJSGIJJZZUMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)

>  <Precursor_InChIKey>
IULJSGIJJZZUMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.9986

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 N -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 25 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikPH@OU@`gIZmwHiheELeleDeBaJJujjjjj@Hj@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~PDb}R@IH@gy@RKuH@lb}

>  <Molecule Name>
BTM02809

>  <Molecule Name 2>
BTM02809

>  <InChI>
InChI=1S/C15H22N2O8/c1-23-9-3-2-7(6-8(9)16)17-4-5-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-3,6,10-13,15,17-20H,4-5,16H2,1H3,(H,21,22)

>  <InChiKey>
LLHQUVSFYQWJOQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N)C=C(NCCOC2OC(C(O)=O)C(C(C2O)O)O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22N2O8

>  <Major_Isotope_Mass>
358.137616

>  <ALogP>
-0.9262

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02809

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(N)C=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

>  <Precursor_InChIKey>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.1055

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -9.75 0.0 0
M  V30 2 C 3.8971 -9.0 0.0 0
M  V30 3 O 5.1961 -9.7499 0.0 0
M  V30 4 C 3.8971 -7.5 0.0 0
M  V30 5 O 5.1961 -6.75 0.0 0
M  V30 6 C 2.598 -6.75 0.0 0
M  V30 7 C 5.1961 -5.25 0.0 0
M  V30 8 O 1.299 -7.5 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 N 6.4951 -4.5 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 1.299 -4.5 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 O 3.8971 -2.9999 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.1961 -2.25 0.0 0
M  V30 17 O 9.0932 -3.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 N 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikPH@IU@`gMVBOHiheELeihddTaJRUjjjjBBJj@@@ !BbOrHoWx@u?rH?Gx@bKu~@M_|bOrH?M^}_`A~O}_|bKwWo]^}_c?W?M\Bu{wW?M^}

>  <Molecule Name>
BTM02810

>  <Molecule Name 2>
BTM02810

>  <InChI>
InChI=1S/C15H22N2O8/c1-24-9-3-2-7(16-4-5-18)6-8(9)17-14-12(21)10(19)11(20)13(25-14)15(22)23/h2-3,6,10-14,16-21H,4-5H2,1H3,(H,22,23)

>  <InChiKey>
VPZKHRVEIKWIFC-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C(NCCO)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22N2O8

>  <Major_Isotope_Mass>
358.137616

>  <ALogP>
-0.7794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02810

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(N)C=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

>  <Precursor_InChIKey>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.1055

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 N -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqQR@NV`cAO@BLddNRTRTJLyZj`BJ@@@ !BmGos^}\Bb@KWo]_|u{wW@m^}_`CW?M_|u{u~@M\Bu{t

>  <Molecule Name>
BTM02811

>  <Molecule Name 2>
BTM02811

>  <InChI>
InChI=1S/C9H14N2O5S/c1-15-9-3-2-7(6-8(9)10)11-4-5-16-17(12,13)14/h2-3,6,11H,4-5,10H2,1H3,(H,12,13,14)

>  <InChiKey>
ZGKCQOQYRFHFQN-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(N)C=C(NCCOS(O)(=O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N2O5S

>  <Major_Isotope_Mass>
262.062343

>  <ALogP>
0.6697

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02811

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(N)C=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

>  <Precursor_InChIKey>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.1055

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -4.4999 0.0 0
M  V30 2 C 3.4641 -3.4999 0.0 0
M  V30 3 N 4.3301 -2.9999 0.0 0
M  V30 4 C 2.598 -2.9999 0.0 0
M  V30 5 C 4.3301 -1.9999 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 O 6.0621 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aQ`@DFAsvQQZJIIEJVfhHHj`@@ !Bu?q~@M^}b@I~@Ha}u?rH?Hc|u{vH_Xb}b@JHoXc|

>  <Molecule Name>
BTM02812

>  <Molecule Name 2>
BTM02812

>  <InChI>
InChI=1S/C11H16N2O3/c1-8(15)13-10-7-9(12-5-6-14)3-4-11(10)16-2/h3-4,7,12,14H,5-6H2,1-2H3,(H,13,15)

>  <InChiKey>
YPROMSJOMMENDE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(NC(=O)C)C=C(NCCO)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16N2O3

>  <Major_Isotope_Mass>
224.116092

>  <ALogP>
0.6891

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02812

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(N)C=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O2/c1-13-9-3-2-7(6-8(9)10)11-4-5-12/h2-3,6,11-12H,4-5,10H2,1H3

>  <Precursor_InChIKey>
SBUMIGFDXJIPLE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.1055

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.25 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -0.549 1.299 0.0 0
M  V30 23 C -2.049 1.299 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C 1.299 -3.0 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 9 11
M  V30 27 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ap@@HIrVkIMrsZ}{MLbUv[UUUUUUUUP@@ !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CW?M^}_`CW?GS{|woW?Hc|_`@

>  <Molecule Name>
BTM02813

>  <Molecule Name 2>
BTM02813

>  <InChI>
InChI=1S/C19H34O7/c1-10-6-5-9-19(3,4)12(10)8-7-11(2)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h10-16,18,20-22H,5-9H2,1-4H3,(H,23,24)

>  <InChiKey>
SKFUOURGBZXFRW-UHFFFAOYSA-N

>  <SMILES>
CC1CCCC(C)(C)C1CCC(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34O7

>  <Major_Isotope_Mass>
374.230453

>  <ALogP>
-1.0932

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02813

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UZWOWEPOVKVMEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCCC(C)(C)C1CCC(C)O

>  <Precursor_InChI>
InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3

>  <Precursor_InChIKey>
UZWOWEPOVKVMEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C -2.598 -0.75 0.0 0
M  V30 14 C -0.549 1.299 0.0 0
M  V30 15 C -2.049 1.299 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C 1.299 -3.0 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@R@HHpP@QddatVTTbb}EZjjjjh@@ !BmGos^}_|b@KWo]_|_c?Wo]_|uwu~@M_|mGos^}\BbOq~@@

>  <Molecule Name>
BTM02814

>  <Molecule Name 2>
BTM02814

>  <InChI>
InChI=1S/C13H26O4S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)17-18(14,15)16/h10-12H,5-9H2,1-4H3,(H,14,15,16)

>  <InChiKey>
QIMFWVVCSJBYGV-UHFFFAOYSA-N

>  <SMILES>
CC1CCCC(C)(C)C1CCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H26O4S

>  <Major_Isotope_Mass>
278.15518

>  <ALogP>
0.5027

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02814

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UZWOWEPOVKVMEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCCC(C)(C)C1CCC(C)O

>  <Precursor_InChI>
InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3

>  <Precursor_InChIKey>
UZWOWEPOVKVMEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1983

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 O -4.3301 0.0 0.0 0
M  V30 14 C -3.4641 -1.4999 0.0 0
M  V30 15 C -5.1961 -0.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -6.0621 0.0 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -4.3301 -2.9999 0.0 0
M  V30 21 O -6.0621 1.0 0.0 0
M  V30 22 O -6.9282 -0.4999 0.0 0
M  V30 23 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQHBHL@bQoYKUlIQrS\swrs[HeARtDDUUUMD@@ !BbGu~Oxc|_`BH_]_|bOrH@gx@bGwW?K^}_hCW@hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM02815

>  <Molecule Name 2>
BTM02815

>  <InChI>
InChI=1S/C12H14N2O9/c13-6-4(14(20)21)2-1-3-5(6)22-12-9(17)7(15)8(16)10(23-12)11(18)19/h1-3,7-10,12,15-17H,13H2,(H,18,19)

>  <InChiKey>
IYXZPXWLIBXAQO-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(N)=C([N+]([O-])=O)C=CC1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O9

>  <Major_Isotope_Mass>
330.06993

>  <ALogP>
-0.1402

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02815

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N)=C([N+]([O-])=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

>  <Precursor_InChIKey>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 N 1.299 0.0 0.0 0 CHG=1
M  V30 3 O 0.0 -0.7499 0.0 0 CHG=-1
M  V30 4 C 1.299 1.4999 0.0 0
M  V30 5 C 0.0 2.25 0.0 0
M  V30 6 C 2.598 2.2499 0.0 0
M  V30 7 N -1.299 1.5 0.0 0
M  V30 8 C 0.0 3.75 0.0 0
M  V30 9 C 2.598 3.7499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 O -1.299 4.5 0.0 0
M  V30 12 C 1.299 4.4999 0.0 0
M  V30 13 O -2.598 3.75 0.0 0
M  V30 14 C -3.8971 1.5 0.0 0
M  V30 15 C -3.8971 4.5 0.0 0
M  V30 16 O -3.8971 0.0 0.0 0
M  V30 17 C -5.1961 2.25 0.0 0
M  V30 18 C -3.8971 6.0 0.0 0
M  V30 19 C -5.1961 3.75 0.0 0
M  V30 20 O -6.4951 1.5 0.0 0
M  V30 21 O -2.598 6.75 0.0 0
M  V30 22 O -5.1961 6.75 0.0 0
M  V30 23 O -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 12
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncQHBHL@aQoYKUlIQvQSQQISPjJYQBtEKPPTUUTtP@@ !B_c?WoXb}bOq~Owx@bKvHoXc|bOq~Oxb}_`BH?M_|b@JH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM02816

>  <Molecule Name 2>
BTM02816

>  <InChI>
InChI=1S/C12H14N2O9/c15-5-3-1-2-4(14(21)22)6(5)13-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,13,15-18H,(H,19,20)

>  <InChiKey>
XWQHLLCDAYLSLR-UHFFFAOYSA-N

>  <SMILES>
OC=1C(NC2OC(C(O)C(O)C2O)C(O)=O)=C([N+]([O-])=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O9

>  <Major_Isotope_Mass>
330.06993

>  <ALogP>
0.1641

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02816

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N)=C([N+]([O-])=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

>  <Precursor_InChIKey>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 N -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 N -3.8971 0.0 0.0 0 CHG=1
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 O -5.1961 -0.7499 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}FaAvDpk\@cY_lddNbbttTujBBF@@ !BmGos^}_|bOsW_]\B_c}~@M]}uwwW?Gx?_`CWoP

>  <Molecule Name>
BTM02817

>  <Molecule Name 2>
BTM02817

>  <InChI>
InChI=1S/C6H6N2O6S/c7-6-4(8(9)10)2-1-3-5(6)14-15(11,12)13/h1-3H,7H2,(H,11,12,13)

>  <InChiKey>
WGZMTFIYVGDHJB-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(N)=C([N+]([O-])=O)C=CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6N2O6S

>  <Major_Isotope_Mass>
233.994657

>  <ALogP>
1.2692

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02817

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N)=C([N+]([O-])=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

>  <Precursor_InChIKey>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]BAHXDTxeNR[fUnGV``hX@@ !B_c?WoXa}b@I~Owx@bGvH_X`BbOq~Oxa}_`@

>  <Molecule Name>
BTM02818

>  <Molecule Name 2>
BTM02818

>  <InChI>
InChI=1S/C8H8N2O4/c1-5(11)9-8-6(10(13)14)3-2-4-7(8)12/h2-4,12H,1H3,(H,9,11)

>  <InChiKey>
ITTJPHUQMZDKHQ-UHFFFAOYSA-N

>  <SMILES>
OC=1C(NC(=O)C)=C([N+]([O-])=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8N2O4

>  <Major_Isotope_Mass>
196.048407

>  <ALogP>
1.6326

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02818

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(N)=C([N+]([O-])=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

>  <Precursor_InChIKey>
KUCWUAFNGCMZDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0378

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.9257 1.511 0.0 0
M  V30 2 C 3.9257 0.0 0.0 0
M  V30 3 C 2.6171 -0.7555 0.0 0
M  V30 4 C 5.2343 -0.7555 0.0 0
M  V30 5 O 1.3085 0.0 0.0 0
M  V30 6 C 2.6171 -2.2665 0.0 0
M  V30 7 C 5.2343 -2.2665 0.0 0
M  V30 8 C 6.5428 0.0 0.0 0
M  V30 9 C 1.3085 1.511 0.0 0
M  V30 10 Br 1.3022 -2.7813 0.0 0
M  V30 11 C 4.0454 -2.8093 0.0 0
M  V30 12 C 6.5428 -3.022 0.0 0
M  V30 13 O 2.6171 2.2665 0.0 0
M  V30 14 C 0.0 2.2665 0.0 0
M  V30 15 O 7.9232 -2.4074 0.0 0
M  V30 16 C 5.2756 -3.8449 0.0 0
M  V30 17 C 6.7008 -4.5247 0.0 0
M  V30 18 C 2.6171 3.7775 0.0 0
M  V30 19 O -1.3085 1.511 0.0 0
M  V30 20 C 0.0 3.7775 0.0 0
M  V30 21 S 8.9343 -3.5303 0.0 0
M  V30 22 C 3.8682 -3.3426 0.0 0
M  V30 23 C 5.2964 -5.3028 0.0 0
M  V30 24 C 8.1788 -4.8389 0.0 0
M  V30 25 C 5.8062 -5.7498 0.0 0
M  V30 26 C 3.9257 4.533 0.0 0
M  V30 27 C 1.3085 4.533 0.0 0
M  V30 28 O -1.3085 4.533 0.0 0
M  V30 29 O 10.1567 -2.6422 0.0 0
M  V30 30 O 10.3146 -4.1449 0.0 0
M  V30 31 C 2.662 -3.9819 0.0 0
M  V30 32 C 3.8502 -1.65 0.0 0
M  V30 33 C 4.0874 -6.1768 0.0 0
M  V30 34 C 8.6457 -6.2759 0.0 0
M  V30 35 C 6.1566 -7.0847 0.0 0
M  V30 36 O 5.2343 3.7775 0.0 0
M  V30 37 O 3.9257 6.044 0.0 0
M  V30 38 O 1.3085 6.044 0.0 0
M  V30 39 Br 1.3189 -3.4163 0.0 0
M  V30 40 C 2.7411 -5.4909 0.0 0
M  V30 41 Br 4.1665 -7.6858 0.0 0
M  V30 42 C 7.6346 -7.3988 0.0 0
M  V30 43 O 1.4739 -6.3138 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 18 27
M  V30 27 1 20 28
M  V30 28 2 21 29
M  V30 29 2 21 30
M  V30 30 1 22 31
M  V30 31 1 22 32
M  V30 32 2 23 33
M  V30 33 1 24 34
M  V30 34 2 25 35
M  V30 35 2 26 36
M  V30 36 1 26 37
M  V30 37 1 27 38
M  V30 38 1 31 39
M  V30 39 2 31 40
M  V30 40 1 33 41
M  V30 41 2 34 42
M  V30 42 1 40 43
M  V30 43 1 7 11
M  V30 44 1 20 27
M  V30 45 1 21 24
M  V30 46 1 33 40
M  V30 47 1 35 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_PMJ@BCGDmcklRZUPLRSDJBF\PWDrJJJIQZFQJIQQSJJIIQVY]aSIXkhGeFVBBhjjj`BiR@ZbHh@@@ !BNqFej~uLXeL{DSlQznPDKjVk{Tq[@FidXeLc?BM}MGHDsbVk^L{jEAnFUmmIaBSYznQbTzISuhP[abM}RXPc_Qs|GOsmS@SNALx[ae[[UmldvRM}

>  <Molecule Name>
BTM02819

>  <Molecule Name 2>
BTM02819

>  <InChI>
InChI=1S/C27H22Br4O11S/c1-9-12(7-14(28)19(32)17(9)30)27(11-5-3-4-6-16(11)43(38,39)42-27)13-8-15(29)23(18(31)10(13)2)40-26-22(35)20(33)21(34)24(41-26)25(36)37/h3-8,20-22,24,26,32-35H,1-2H3,(H,36,37)

>  <InChiKey>
HMGDMXWJJYCLRP-UHFFFAOYSA-N

>  <SMILES>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(Br)C(OC5OC(C(O)C(O)C5O)C(O)=O)=C(Br)C4)C1=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H22Br4O11S

>  <Major_Isotope_Mass>
869.761631

>  <ALogP>
6.6694

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02819

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(Br)C(O)=C(Br)C4)C1=CC=CC2

>  <Precursor_InChI>
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

>  <Precursor_InChIKey>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
693.7295

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.9921 2.4056 0.0 0
M  V30 2 C 6.3361 3.0904 0.0 0
M  V30 3 C 7.6012 2.2688 0.0 0
M  V30 4 C 6.4151 4.5967 0.0 0
M  V30 5 O 7.5223 0.7624 0.0 0
M  V30 6 C 8.9452 2.9536 0.0 0
M  V30 7 C 7.7591 5.2816 0.0 0
M  V30 8 C 5.15 5.4183 0.0 0
M  V30 9 Br 10.0113 2.2365 0.0 0
M  V30 10 C 8.7808 4.4701 0.0 0
M  V30 11 C 7.838 6.7879 0.0 0
M  V30 12 O 6.6658 7.7372 0.0 0
M  V30 13 C 9.1444 6.0337 0.0 0
M  V30 14 C 9.1031 7.6095 0.0 0
M  V30 15 S 7.2063 9.1455 0.0 0
M  V30 16 C 9.3354 4.5542 0.0 0
M  V30 17 C 10.4317 6.713 0.0 0
M  V30 18 C 8.7127 9.0665 0.0 0
M  V30 19 C 10.5982 7.369 0.0 0
M  V30 20 O 5.8623 9.8303 0.0 0
M  V30 21 O 7.1274 10.6518 0.0 0
M  V30 22 C 10.4507 3.7711 0.0 0
M  V30 23 C 7.838 3.7711 0.0 0
M  V30 24 C 11.7571 6.0337 0.0 0
M  V30 25 C 9.7793 10.1332 0.0 0
M  V30 26 C 11.6268 8.2857 0.0 0
M  V30 27 S 10.6075 2.2719 0.0 0
M  V30 28 C 11.7571 4.5253 0.0 0
M  V30 29 Br 13.0634 6.7879 0.0 0
M  V30 30 C 11.2364 9.7428 0.0 0
M  V30 31 C 9.1444 1.5084 0.0 0
M  V30 32 O 13.0634 3.7711 0.0 0
M  V30 33 C 9.1444 0.0 0.0 0
M  V30 34 N 7.838 -0.7542 0.0 0
M  V30 35 C 10.4507 -0.7542 0.0 0
M  V30 36 C 7.838 -2.2626 0.0 0
M  V30 37 O 10.4507 -2.2626 0.0 0
M  V30 38 N 11.7571 0.0 0.0 0
M  V30 39 O 6.5317 -3.0168 0.0 0
M  V30 40 C 9.1444 -3.0168 0.0 0
M  V30 41 C 13.0634 -0.7542 0.0 0
M  V30 42 C 9.1444 -4.5253 0.0 0
M  V30 43 C 13.0634 -2.2626 0.0 0
M  V30 44 C 10.4507 -5.2795 0.0 0
M  V30 45 O 14.3698 -3.0168 0.0 0
M  V30 46 O 11.7571 -3.0168 0.0 0
M  V30 47 N 11.7571 -4.5253 0.0 0
M  V30 48 C 10.4507 -6.7879 0.0 0
M  V30 49 O 9.1444 -7.5422 0.0 0
M  V30 50 O 11.7571 -7.5422 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 2 43 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 44 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 7 10
M  V30 51 1 15 18
M  V30 52 1 24 28
M  V30 53 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edz|MJ@HZWRMLbobVS[PxpLPSD\BE``{DrJJJZJrIQQQQIFYYGQJJ[IJJVLRNQ][SWPPTUT@JPDQUTsUSTq@@@@ !B[Bi~UFpUXrilJfpj_dm~UFpU[ATM`vH@]Adr`}RnC]q~RvpjNeMcESiLLhLzSFpU[AWTk`w\C]qlJciLNdsTkciLLhLMw@USuJzKxSiLNdpMwMRnNdpr`siLuJxMwHoaNdp

>  <Molecule Name>
BTM02820

>  <Molecule Name 2>
BTM02820

>  <InChI>
InChI=1S/C31H30Br3N3O11S2/c1-13-16(9-18(32)26(41)25(13)34)31(15-5-3-4-6-22(15)50(46,47)48-31)17-10-19(33)27(42)28(14(17)2)49-12-21(29(43)36-11-24(39)40)37-23(38)8-7-20(35)30(44)45/h3-6,9-10,20-21,41-42H,7-8,11-12,35H2,1-2H3,(H,36,43)(H,37,38)(H,39,40)(H,44,45)

>  <InChiKey>
CAGKMBMNSRDYQY-UHFFFAOYSA-N

>  <SMILES>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(C(O)=C(Br)C4)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H30Br3N3O11S2

>  <Major_Isotope_Mass>
920.887187

>  <ALogP>
4.7786

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02820

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(Br)C(O)=C(Br)C4)C1=CC=CC2

>  <Precursor_InChI>
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

>  <Precursor_InChIKey>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
693.7295

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.6968 11.4498 0.0 0
M  V30 2 C 10.6178 9.9427 0.0 0
M  V30 3 C 9.2731 9.2575 0.0 0
M  V30 4 C 11.8836 9.1207 0.0 0
M  V30 5 O 8.0073 10.0795 0.0 0
M  V30 6 C 9.1941 7.7503 0.0 0
M  V30 7 C 11.8046 7.6135 0.0 0
M  V30 8 C 13.2283 9.8059 0.0 0
M  V30 9 Br 7.8556 7.3055 0.0 0
M  V30 10 C 10.4654 7.1114 0.0 0
M  V30 11 C 13.0703 6.7915 0.0 0
M  V30 12 O 14.4793 7.3324 0.0 0
M  V30 13 C 11.7633 6.0369 0.0 0
M  V30 14 C 13.1493 5.2844 0.0 0
M  V30 15 S 15.4291 6.1595 0.0 0
M  V30 16 C 10.4501 6.5743 0.0 0
M  V30 17 C 11.7079 4.5817 0.0 0
M  V30 18 C 14.6071 4.8937 0.0 0
M  V30 19 C 12.193 4.1092 0.0 0
M  V30 20 O 16.6948 6.9815 0.0 0
M  V30 21 O 16.7738 5.4743 0.0 0
M  V30 22 C 9.1492 6.0369 0.0 0
M  V30 23 C 10.4563 8.3008 0.0 0
M  V30 24 C 10.4563 3.773 0.0 0
M  V30 25 C 14.9978 3.4359 0.0 0
M  V30 26 C 12.4727 2.7593 0.0 0
M  V30 27 Br 7.839 6.6713 0.0 0
M  V30 28 C 9.1492 4.5277 0.0 0
M  V30 29 S 10.4563 2.2638 0.0 0
M  V30 30 C 13.9306 2.3687 0.0 0
M  V30 31 O 7.8422 3.773 0.0 0
M  V30 32 C 11.7633 1.5092 0.0 0
M  V30 33 C 11.7633 0.0 0.0 0
M  V30 34 N 13.0703 -0.7546 0.0 0
M  V30 35 C 10.4563 -0.7546 0.0 0
M  V30 36 C 13.0703 -2.2638 0.0 0
M  V30 37 O 10.4563 -2.2638 0.0 0
M  V30 38 N 9.1492 0.0 0.0 0
M  V30 39 O 14.3774 -3.0184 0.0 0
M  V30 40 C 11.7633 -3.0184 0.0 0
M  V30 41 C 7.8422 -0.7546 0.0 0
M  V30 42 C 11.7633 -4.5277 0.0 0
M  V30 43 C 6.5351 0.0 0.0 0
M  V30 44 C 10.4563 -5.2823 0.0 0
M  V30 45 O 5.2281 -0.7546 0.0 0
M  V30 46 O 6.5351 1.5092 0.0 0
M  V30 47 N 9.1492 -4.5277 0.0 0
M  V30 48 C 10.4563 -6.7915 0.0 0
M  V30 49 O 11.7633 -7.5461 0.0 0
M  V30 50 O 9.1492 -7.5461 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 2 43 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 44 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 7 10
M  V30 51 1 15 18
M  V30 52 1 24 28
M  V30 53 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edz|MJ@HZWRMLbgbVS[PxpLPSD\BElPxHrJJJZJrIQQQQIFYEEQJJ[IJJVLRNQ][SWPPTUT@JPDQUTsUSTq@@@@ !BQMeVnvr|X?uDvTSYR_aVnvr|[Kqco@Q?UGKjYJWk^ByI~DSYuoa[ajJs^qFblvr|[Krezw`n^ByDvZHsXcMxKnjdhcMxKg`ni^mbL~jd^qExKjWkzjRbLwlQ[PqxKfHszjP

>  <Molecule Name>
BTM02821

>  <Molecule Name 2>
BTM02821

>  <InChI>
InChI=1S/C31H30Br3N3O11S2/c1-13-16(9-18(32)27(41)25(13)33)31(15-5-3-4-6-22(15)50(46,47)48-31)17-10-21(28(42)26(34)14(17)2)49-12-20(29(43)36-11-24(39)40)37-23(38)8-7-19(35)30(44)45/h3-6,9-10,19-20,41-42H,7-8,11-12,35H2,1-2H3,(H,36,43)(H,37,38)(H,39,40)(H,44,45)

>  <InChiKey>
WKTCSNRWVVCKMZ-UHFFFAOYSA-N

>  <SMILES>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(Br)C(O)=C(C4)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H30Br3N3O11S2

>  <Major_Isotope_Mass>
920.887187

>  <ALogP>
4.7786

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02821

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2S(=O)(=O)OC(C=3C(C)=C(Br)C(O)=C(Br)C3)(C=4C(C)=C(Br)C(O)=C(Br)C4)C1=CC=CC2

>  <Precursor_InChI>
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

>  <Precursor_InChIKey>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
693.7295

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 -9.0 0.0 0
M  V30 2 C 14.2894 -7.5 0.0 0
M  V30 3 O 15.5884 -6.75 0.0 0
M  V30 4 C 12.9903 -6.75 0.0 0
M  V30 5 O 12.9903 -5.25 0.0 0
M  V30 6 C 11.6913 -7.5 0.0 0
M  V30 7 C 11.6913 -4.5 0.0 0
M  V30 8 O 11.6913 -9.0 0.0 0
M  V30 9 C 10.3923 -6.75 0.0 0
M  V30 10 O 11.6913 -3.0 0.0 0
M  V30 11 C 10.3923 -5.25 0.0 0
M  V30 12 O 9.0932 -7.5 0.0 0
M  V30 13 C 12.9903 -2.25 0.0 0
M  V30 14 O 9.0932 -4.5 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 18.1865 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 19.4855 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 20.7846 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 22.0836 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 23.3826 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPN@@@DBNIMKDfyYm_eUUUU\QQjjjjjjjjjjh@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@lb}_dAH@i_|rKu~PD`BepKHoWy@R@JW@lb}_dAH@i_|rKuH@`

>  <Molecule Name>
BTM02822

>  <Molecule Name 2>
BTM02822

>  <InChI>
InChI=1S/C26H50O7/c1-3-5-7-9-11-12-14-16-18-20(17-15-13-10-8-6-4-2)19-32-26-23(29)21(27)22(28)24(33-26)25(30)31/h20-24,26-29H,3-19H2,1-2H3,(H,30,31)

>  <InChiKey>
XXEQLOHNCYYICD-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCCCC)CCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O7

>  <Major_Isotope_Mass>
474.355654

>  <ALogP>
-5.8177

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02822

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEACJMVNYZDSKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCCCC)CCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3

>  <Precursor_InChIKey>
LEACJMVNYZDSKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.3235

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 -4.5 0.0 0
M  V30 2 O 10.1913 -4.5 0.0 0
M  V30 3 O 13.1913 -4.5 0.0 0
M  V30 4 O 11.6913 -3.0 0.0 0
M  V30 5 O 11.6913 -6.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0 CFG=2
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 20.7846 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 22.0836 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 23.3826 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@R@HHpP@QddarbRRRRRRRruUUUUUUTFT@@ !Brf@@JWy?mwsp?Wy?|Ovw?_A|mwsp_[]}|Grw_OC}m?wp_K]||Gvw__A|mwsp?_A|

>  <Molecule Name>
BTM02823

>  <Molecule Name 2>
BTM02823

>  <InChI>
InChI=1S/C20H42O4S/c1-3-5-7-9-11-12-14-16-18-20(19-24-25(21,22)23)17-15-13-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,21,22,23)

>  <InChiKey>
HTICBIANTYCPMS-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCCCC)CCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O4S

>  <Major_Isotope_Mass>
378.280381

>  <ALogP>
-4.2218

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02823

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LEACJMVNYZDSKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCCCC)CCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3

>  <Precursor_InChIKey>
LEACJMVNYZDSKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.3235

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 2.598 -0.9999 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 -1.9999 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeaH@O@PSdmVSeInV[WztRfjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO[S{uwpK~s\}wqX

>  <Molecule Name>
BTM02824

>  <Molecule Name 2>
BTM02824

>  <InChI>
InChI=1S/C10H19NO9/c11-10(1-12,2-13)3-19-9-6(16)4(14)5(15)7(20-9)8(17)18/h4-7,9,12-16H,1-3,11H2,(H,17,18)

>  <InChiKey>
XAMJEYWRMWBVGA-UHFFFAOYSA-N

>  <SMILES>
NC(CO)(CO)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO9

>  <Major_Isotope_Mass>
297.105981

>  <ALogP>
-4.0256

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02824

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LENZDBCJOHFCAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC(CO)(CO)CO

>  <Precursor_InChI>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

>  <Precursor_InChIKey>
LENZDBCJOHFCAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0738

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 2.598 -0.9999 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 -1.9999 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvF`NaLI]@HrRPyRYKUUT@@ !BM@\KA?C|m?sp__C|Bscp_SPx|Op@JP

>  <Molecule Name>
BTM02825

>  <Molecule Name 2>
BTM02825

>  <InChI>
InChI=1S/C4H11NO6S/c5-4(1-6,2-7)3-11-12(8,9)10/h6-7H,1-3,5H2,(H,8,9,10)

>  <InChiKey>
NUXNJEISNZKXTG-UHFFFAOYSA-N

>  <SMILES>
NC(CO)(CO)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO6S

>  <Major_Isotope_Mass>
201.030708

>  <ALogP>
-2.4297

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02825

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LENZDBCJOHFCAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC(CO)(CO)CO

>  <Precursor_InChI>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

>  <Precursor_InChIKey>
LENZDBCJOHFCAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0738

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.4999 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 11.2583 1.0 0.0 0
M  V30 4 C 10.3923 -0.4999 0.0 0
M  V30 5 O 9.5262 0.0 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 11.2583 -1.9999 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 O 7.7942 0.0 0.0 0
M  V30 11 C 8.6602 -1.5 0.0 0
M  V30 12 O 9.5262 -3.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 7.7942 -2.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 N 5.1961 -1.4999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 N 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 1.732 1.5 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 C 1.732 2.5 0.0 0
M  V30 30 C 0.866 1.0 0.0 0
M  V30 31 C 0.866 3.0 0.0 0
M  V30 32 C 0.0 1.5 0.0 0
M  V30 33 C 0.0 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTTM@@Hb`DBNIMKGLailbfbTTrVaTtrbbrfRDT~AZjjjfjZij@B@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKu~Wt`B_dCHoT`BrKu~PGy_R@IH@lb}rKu~`D`BR@I~`@

>  <Molecule Name>
BTM02826

>  <Molecule Name 2>
BTM02826

>  <InChI>
InChI=1S/C20H26N2O11/c1-31-19(30)11(7-9-5-3-2-4-6-9)22-17(27)10(21)8-12(23)32-20-15(26)13(24)14(25)16(33-20)18(28)29/h2-6,10-11,13-16,20,24-26H,7-8,21H2,1H3,(H,22,27)(H,28,29)

>  <InChiKey>
SIRKLDUVZYPMHX-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(NC(=O)C(N)CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)CC2=CC=CC=C2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26N2O11

>  <Major_Isotope_Mass>
470.15366

>  <ALogP>
-1.9583

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02826

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IAOZJIPTCAWIRG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)C(NC(=O)C(N)CC(O)=O)CC1=CC=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)

>  <Precursor_InChIKey>
IAOZJIPTCAWIRG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1215

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -2.25 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 O 14.2894 0.0 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0
M  V30 5 C 15.5884 -0.75 0.0 0
M  V30 6 N 10.3923 -0.75 0.0 0
M  V30 7 C 11.6913 1.5 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 12.9903 2.25 0.0 0
M  V30 10 O 9.0932 1.5 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 12.9903 3.75 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 N 7.7942 -2.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 14.2894 4.5 0.0 0
M  V30 17 C 15.5884 2.25 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 15.5884 3.75 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 N 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fispp@JVJADl}GdTRfRbfbVVaR`TmUTpTDMS@@@ !BOwz}u{vH?M_|bC}~@Gz}upKW@h`?_osWoX`@_kwWo]_|bOsWoX`@_`JH@G{|u?rH

>  <Molecule Name>
BTM02827

>  <Molecule Name 2>
BTM02827

>  <InChI>
InChI=1S/C16H21N3O6/c1-25-16(24)12(7-10-5-3-2-4-6-10)19-15(23)11(17)8-13(20)18-9-14(21)22/h2-6,11-12H,7-9,17H2,1H3,(H,18,20)(H,19,23)(H,21,22)

>  <InChiKey>
FBXSUXVTRYFWGM-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C(NC(=O)C(N)CC(=O)NCC(O)=O)CC1=CC=CC=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N3O6

>  <Major_Isotope_Mass>
351.143035

>  <ALogP>
-0.9927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02827

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IAOZJIPTCAWIRG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)C(NC(=O)C(N)CC(O)=O)CC1=CC=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)

>  <Precursor_InChIKey>
IAOZJIPTCAWIRG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1215

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkNrJZIQSIZFKBTuUUUMUP@@ !B_`CW@hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c~H?Ha}_c|

>  <Molecule Name>
BTM02828

>  <Molecule Name 2>
BTM02828

>  <InChI>
InChI=1S/C12H20O8/c1-3-4-5(2)11(18)20-12-8(15)6(13)7(14)9(19-12)10(16)17/h5-9,12-15H,3-4H2,1-2H3,(H,16,17)

>  <InChiKey>
GYAITAQKVJEVIN-UHFFFAOYSA-N

>  <SMILES>
CC(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O8

>  <Major_Isotope_Mass>
292.115818

>  <ALogP>
-1.7283

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02828

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(O)=O)CCC

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=2
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 O 6.0621 0.9999 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7 CFG=3
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcvL@DBURYY^VjjZcJ@@ !B_g~w__A}mwsp_Gy?mwwp_Wy?mwsp_@

>  <Molecule Name>
BTM02829

>  <Molecule Name 2>
BTM02829

>  <InChI>
InChI=1S/C8H15NO3/c1-3-4-6(2)8(12)9-5-7(10)11/h6H,3-5H2,1-2H3,(H,9,12)(H,10,11)

>  <InChiKey>
AIWVRDHKHBHSMH-UHFFFAOYSA-N

>  <SMILES>
CC(C(=O)NCC(O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H15NO3

>  <Major_Isotope_Mass>
173.105193

>  <ALogP>
-0.7627

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02829

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(O)=O)CCC

>  <Precursor_InChI>
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
OVBFMEVBMNZIBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
116.0837

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -7.7942 -0.75 0.0 0
M  V30 18 C -6.4952 -3.0 0.0 0
M  V30 19 C -7.7942 -2.25 0.0 0
M  V30 20 C -8.5442 0.549 0.0 0
M  V30 21 C -9.2942 -0.75 0.0 0
M  V30 22 C -6.4952 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}kRITTmUUUUUUT@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@M\}U?qW?M\}\wbt^M\}

>  <Molecule Name>
BTM02830

>  <Molecule Name 2>
BTM02830

>  <InChI>
InChI=1S/C15H26O7/c1-7-4-8(6-15(2,3)5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h7-12,14,16-18H,4-6H2,1-3H3,(H,19,20)

>  <InChiKey>
UBHKGBLQSMPWBT-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CC(C1)C)(C)C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O7

>  <Major_Isotope_Mass>
318.167853

>  <ALogP>
-0.4686

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02830

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(CC(C1)C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

>  <Precursor_InChIKey>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.75 0.0 0
M  V30 10 C -1.299 -3.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 C -3.348 0.549 0.0 0
M  V30 13 C -4.098 -0.75 0.0 0
M  V30 14 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzIJQRjuUUU@@ !Bu@^KA{]||Krw?[]|_g~w_[_}_g|?JYU`_g|

>  <Molecule Name>
BTM02831

>  <Molecule Name 2>
BTM02831

>  <InChI>
InChI=1S/C9H18O4S/c1-7-4-8(13-14(10,11)12)6-9(2,3)5-7/h7-8H,4-6H2,1-3H3,(H,10,11,12)

>  <InChiKey>
AJBHRIAVMLKZRT-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CC(C1)C)(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18O4S

>  <Major_Isotope_Mass>
222.09258

>  <ALogP>
1.1273

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02831

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC(CC(C1)C)(C)C)O

>  <Precursor_InChI>
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3

>  <Precursor_InChIKey>
BRRVXFOKWJKTGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -2.25 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 O 11.6913 0.0 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 12.9903 -0.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 O 12.9903 -2.25 0.0 0
M  V30 8 C 14.2894 0.0 0.0 0
M  V30 9 C 7.7942 -2.2499 0.0 0
M  V30 10 C 14.2894 -3.0 0.0 0
M  V30 11 O 14.2894 1.5 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 O 9.0932 -2.9999 0.0 0
M  V30 14 O 6.4951 -2.9999 0.0 0
M  V30 15 C 14.2894 -4.5 0.0 0
M  V30 16 C 15.5884 -2.25 0.0 0
M  V30 17 O 16.8874 0.0 0.0 0
M  V30 18 C 6.4951 -4.4999 0.0 0
M  V30 19 O 12.9903 -5.25 0.0 0
M  V30 20 O 15.5884 -5.25 0.0 0
M  V30 21 O 16.8874 -3.0 0.0 0
M  V30 22 C 5.1961 -5.2499 0.0 0
M  V30 23 C 5.1961 -6.75 0.0 0
M  V30 24 C 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@h@@HXhu`irWHhdhdhhilhmUksTuUMUMUPHDP !BrKuH@gy__dAWOU_|r@JW?Gy@rCu~@Gy@UsvW?L`BrOrW?I^}_dA~PE\}e?qWOP

>  <Molecule Name>
BTM02832

>  <Molecule Name 2>
BTM02832

>  <InChI>
InChI=1S/C14H20O10/c1-2-3-6-22-7(15)4-5-8(16)23-14-11(19)9(17)10(18)12(24-14)13(20)21/h4-5,9-12,14,17-19H,2-3,6H2,1H3,(H,20,21)/b5-4-

>  <InChiKey>
YGLUSBXDGPMWRM-PLNGDYQASA-N

>  <SMILES>
C(/C=C\C(=O)OCCCC)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20O10

>  <Major_Isotope_Mass>
348.105647

>  <ALogP>
-2.3918

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02832

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_SMILE>
C(/C=C\C(=O)OCCCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-

>  <Precursor_InChIKey>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_Major_Isotope_Mass>
172.0735

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.7942 -1.9999 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lEH@IOCfNMCGHiego`@cIEDheCDieLldeDhyUSUMMMUTuS@@@ !BbGwW_Wx?b@KW@m]}bGvH_]]}_`A~Ox`BupJH@m\BbGu~@M]}_`BH@m\BupJH_]]}uwu~@H`B_c?W@gx@uwt

>  <Molecule Name>
BTM02833

>  <Molecule Name 2>
BTM02833

>  <InChI>
InChI=1S/C18H29N3O10S/c1-2-3-6-31-15(25)7-12(18(29)30)32-9-11(16(26)20-8-14(23)24)21-13(22)5-4-10(19)17(27)28/h10-12H,2-9,19H2,1H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)

>  <InChiKey>
LFOTZWGFFSSZFR-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(=O)OCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O10S

>  <Major_Isotope_Mass>
479.157365

>  <ALogP>
-3.6324

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02833

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_SMILE>
C(/C=C\C(=O)OCCCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-

>  <Precursor_InChIKey>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_Major_Isotope_Mass>
172.0735

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.0 0.0 0
M  V30 2 C 5.1961 -1.5 0.0 0
M  V30 3 O 6.0621 -2.0 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 6.0621 -3.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.9282 -3.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 6.9282 -4.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 7.7942 -5.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~aP@E@QIwdfUUgvZfijfA@b@ !BbGvH@gx?_`CW_X`BupI~@Gx@uwvH@m_|uwu~O}_|

>  <Molecule Name>
BTM02834

>  <Molecule Name 2>
BTM02834

>  <InChI>
InChI=1S/C10H15NO5/c1-2-3-6-16-10(15)5-4-8(12)11-7-9(13)14/h4-5H,2-3,6-7H2,1H3,(H,11,12)(H,13,14)/b5-4-

>  <InChiKey>
JPJUJQZXVLEKBQ-PLNGDYQASA-N

>  <SMILES>
C(/C=C\C(=O)OCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO5

>  <Major_Isotope_Mass>
229.095023

>  <ALogP>
-1.4262

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02834

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_SMILE>
C(/C=C\C(=O)OCCCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-

>  <Precursor_InChIKey>
UTOVMEACOLCUCK-PLNGDYQASA-N

>  <Precursor_Major_Isotope_Mass>
172.0735

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.6519 1.4917 0.0 0
M  V30 2 O 6.1884 2.9183 0.0 0
M  V30 3 O 5.1847 1.8036 0.0 0
M  V30 4 N 6.4952 0.0 0.0 0 VAL=4
M  V30 5 C 8.1192 1.8036 0.0 0
M  V30 6 C 7.8655 -0.6101 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 8.8692 0.5046 0.0 0
M  V30 9 C 8.8692 3.1026 0.0 0
M  V30 10 O 8.1773 -2.0773 0.0 0
M  V30 11 O 3.8971 0.0 0.0 0
M  V30 12 C 5.1961 -2.25 0.0 0
M  V30 13 C 10.3692 0.5046 0.0 0
M  V30 14 C 10.3692 3.1026 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 O 6.4952 -3.0 0.0 0
M  V30 17 C 3.8971 -3.0 0.0 0
M  V30 18 C 11.1192 1.8036 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 O 3.8971 -4.5 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 24 O 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 8
M  V30 25 1 14 18
M  V30 26 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakaJ@LPQIWbu[t@QddabbTRrbtvbirtPyVjAhJbijH@@ !BTh?W_QNXxNjlfC}~?`AHoZU`_Xb}ux`BB@H?_osWOwxHoWvHo]^}u?rHOwx?_`

>  <Molecule Name>
BTM02835

>  <Molecule Name 2>
BTM02835

>  <InChI>
InChI=1S/C13H14NO9S/c15-7-8(16)10(13(19)20)23-12(9(7)17)14-11(18)5-3-1-2-4-6(5)24(14,21)22/h1-4,7-10,12,14-17H,(H,19,20)

>  <InChiKey>
OSFYDHAQBULWRD-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=O)[NH](S1(=O)=O)C3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14NO9S

>  <Major_Isotope_Mass>
360.038927

>  <ALogP>
-1.3963

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02835

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=O)NS1(=O)=O)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

>  <Precursor_InChIKey>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.999

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 10.3923 -1.5 0.0 0
M  V30 12 O 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 13.8564 -1.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 14.7224 -2.0 0.0 0
M  V30 32 C 15.5884 -0.5 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 35 C 15.5884 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 32 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\\AH@AGCeMK@ai`XP@cIEDihieLieddhhhUhodZjjfffjjXJA`@@@ !Bu{vHo]_|_c~H?M^}_`BHoWx@_c?W?Hc|u?rH?M^}_`BHoWx@upJH@h`Bu{vHoXb}_`CW?Gx?_c~H@m^}u{u~@Hb}_c|

>  <Molecule Name>
BTM02836

>  <Molecule Name 2>
BTM02836

>  <InChI>
InChI=1S/C23H33N3O8S/c1-14(23(33)34-11-10-16-6-4-3-5-7-16)15(2)35-13-18(21(30)25-12-20(28)29)26-19(27)9-8-17(24)22(31)32/h3-7,14-15,17-18H,8-13,24H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)

>  <InChiKey>
ZKECAZXHESFANT-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC=CC1)CCOC(C(C)C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33N3O8S

>  <Major_Isotope_Mass>
511.198836

>  <ALogP>
-0.5201

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02836

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVMWYGAYARXPOL-QDEBKDIKSA-N

>  <Precursor_SMILE>
C=1C(=CC=CC1)CCOC(/C(/C)=C/C)=O

>  <Precursor_InChI>
InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+

>  <Precursor_InChIKey>
KVMWYGAYARXPOL-QDEBKDIKSA-N

>  <Precursor_Major_Isotope_Mass>
204.115

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ~heMUUUTu@`y@ !BMswWoOx?bGwWOWy?u{pAoxb}ustwOPc|?c~HoP`B_`@H?@

>  <Molecule Name>
BTM02837

>  <Molecule Name 2>
BTM02837

>  <InChI>
InChI=1S/C11H18O7/c1-2-3-4-5-17-11-8(14)6(12)7(13)9(18-11)10(15)16/h3-4,6-9,11-14H,2,5H2,1H3,(H,15,16)/b4-3-

>  <InChiKey>
YXUPPBMNGGDPCA-ARJAWSKDSA-N

>  <SMILES>
CC/C=C\COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O7

>  <Major_Isotope_Mass>
262.105253

>  <ALogP>
-1.8623

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02837

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTSIZIIPFNVMHF-ARJAWSKDSA-N

>  <Precursor_SMILE>
CC/C=C\CO

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-

>  <Precursor_InChIKey>
BTSIZIIPFNVMHF-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedB`HSB@HrRPyIKUMACH !BmGcs^M]}bGwW@m]}upI~@M\B

>  <Molecule Name>
BTM02838

>  <Molecule Name 2>
BTM02838

>  <InChI>
InChI=1S/C5H10O4S/c1-2-3-4-5-9-10(6,7)8/h3-4H,2,5H2,1H3,(H,6,7,8)/b4-3-

>  <InChiKey>
OPSVTSLZHFCGJW-ARJAWSKDSA-N

>  <SMILES>
CC/C=C\COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O4S

>  <Major_Isotope_Mass>
166.02998

>  <ALogP>
-0.2664

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02838

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTSIZIIPFNVMHF-ARJAWSKDSA-N

>  <Precursor_SMILE>
CC/C=C\CO

>  <Precursor_InChI>
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-

>  <Precursor_InChIKey>
BTSIZIIPFNVMHF-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
86.07316

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 5.1961 -1.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 O 6.0621 0.9999 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 6.0621 -3.0 0.0 0
M  V30 13 C 6.9282 -1.5 0.0 0
M  V30 14 O 7.7942 0.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 3.4641 1.4999 0.0 0
M  V30 17 O 1.732 1.5 0.0 0
M  V30 18 O 5.1961 -3.5 0.0 0
M  V30 19 O 6.9282 -3.5 0.0 0
M  V30 20 O 7.7942 -2.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmaJ@IXy[pXirT@PeLkLvlspcUUUUTsSP@@ !Bu{vHoWx?upJH@m]}_`CW_Xb}_`A~O}\BupJH@m\Bb@JHo]^}u{u~@Hb}

>  <Molecule Name>
BTM02839

>  <Molecule Name 2>
BTM02839

>  <InChI>
InChI=1S/C11H17NO9S/c1-3(13)12-4(9(17)18)2-22-11-7(16)5(14)6(15)8(21-11)10(19)20/h4-8,11,14-16H,2H2,1H3,(H,12,13)(H,17,18)(H,19,20)

>  <InChiKey>
MZFAYKDRNWVJKW-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)O)(NC(=O)C)CSC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H17NO9S

>  <Major_Isotope_Mass>
339.062402

>  <ALogP>
-2.3705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02839

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)(NC(=O)C)CS

>  <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0303

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 11.2583 0.0 0.0 0
M  V30 8 C 10.3923 -1.4999 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 O 9.5262 -1.9999 0.0 0
M  V30 13 O 11.2583 -1.9999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -1.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwII@FB|oQgARNY{`BHAFRIIQQJIQPsUIQRrjjjZYfjfi`@@ !BupJH@m]}bGwW@h`B_c?W_Wx@bGwW_Xa}u?rH@m\BbOq~Owx@uwu~@M\Bu?sW_]]}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM02840

>  <Molecule Name 2>
BTM02840

>  <InChI>
InChI=1S/C15H24N4O9S2/c1-7(20)18-10(15(27)28)6-30-29-5-9(13(24)17-4-12(22)23)19-11(21)3-2-8(16)14(25)26/h8-10H,2-6,16H2,1H3,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)

>  <InChiKey>
JJYNKALXJBMREU-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)O)(NC(=O)C)CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24N4O9S2

>  <Major_Isotope_Mass>
468.09847

>  <ALogP>
-3.0857

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02840

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)(NC(=O)C)CS

>  <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0303

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.4999 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0 CFG=2
M  V30 4 N 5.1961 -0.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 2
M  V30 3 1 3 4 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgmB`LyaNpBLbTRbfJeULuMBT@@ !BbGu~O}]}bGwW?Gx?bOsW_Wx@bGvH@gx@bGt

>  <Molecule Name>
BTM02841

>  <Molecule Name 2>
BTM02841

>  <InChI>
InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,14H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)

>  <InChiKey>
XCJSVWUDPJQDTK-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NCC(O)=O)(NC(=O)C)CS

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H12N2O4S

>  <Major_Isotope_Mass>
220.051778

>  <ALogP>
-1.3358

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02841

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)(NC(=O)C)CS

>  <Precursor_InChI>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)

>  <Precursor_InChIKey>
PWKSKIMOESPYIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0303

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.4999 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 -1.4999 0.0 0
M  V30 16 C -5.1961 0.75 0.0 0
M  V30 17 C -3.8971 -1.4999 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -6.4951 1.5 0.0 0
M  V30 22 C -3.8971 1.5 0.0 0
M  V30 23 C -3.8971 -2.9999 0.0 0
M  V30 24 C -7.7942 0.75 0.0 0
M  V30 25 C -5.1961 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 9 11
M  V30 26 1 21 24
M  V30 27 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ}]LjIQ^mFuUUUUUUUT@@ !BUpJWoWy@rOrW@gx@e{w~`D`BepIW@db}?dAHoWz@U{uH@g{_RKuH@e\B_m}~`E^}

>  <Molecule Name>
BTM02842

>  <Molecule Name 2>
BTM02842

>  <InChI>
InChI=1S/C18H30O7/c1-10-6-5-8-17(2)7-3-4-9-18(10,17)25-16-13(21)11(19)12(20)14(24-16)15(22)23/h10-14,16,19-21H,3-9H2,1-2H3,(H,22,23)

>  <InChiKey>
IJOKQLMCHBZKON-UHFFFAOYSA-N

>  <SMILES>
C12(CCCCC1(C(CCC2)C)OC3OC(C(O)=O)C(C(C3O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O7

>  <Major_Isotope_Mass>
358.199153

>  <ALogP>
-2.2123

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02842

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLPUXFOGCDVKGO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12(CCCCC1(C(CCC2)C)O)C

>  <Precursor_InChI>
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3

>  <Precursor_InChIKey>
JLPUXFOGCDVKGO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTuUU@PMP !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02843

>  <Molecule Name 2>
BTM02843

>  <InChI>
InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h9-10,19-22,24,26-28H,2-8,11-17H2,1H3,(H,29,30)/b10-9+

>  <InChiKey>
XNDUILSJZIFZOY-MDZDMXLPSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCC/C=C/CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O8

>  <Major_Isotope_Mass>
458.287968

>  <ALogP>
-4.1449

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02843

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC\C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

>  <Precursor_InChIKey>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjijjhDGP !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM02844

>  <Molecule Name 2>
BTM02844

>  <InChI>
InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/b10-9+

>  <InChiKey>
HPFXACZRFJDURI-MDZDMXLPSA-N

>  <SMILES>
C(=O)(CCCCCCC/C=C/CCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO3

>  <Major_Isotope_Mass>
339.277344

>  <ALogP>
-3.1793

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02844

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

>  <Precursor_SMILE>
C(=O)(O)CCCCCCC\C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+

>  <Precursor_InChIKey>
ZQPPMHVWECSIRJ-MDZDMXLPSA-N

>  <Precursor_Major_Isotope_Mass>
282.2558

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -3.8971 -1.5 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -6.4952 -3.0 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -7.7942 -2.25 0.0 0
M  V30 22 C -10.3923 -0.75 0.0 0
M  V30 23 C -9.0932 -3.0 0.0 0
M  V30 24 C -10.3923 -2.25 0.0 0
M  V30 25 C -9.8432 -4.299 0.0 0
M  V30 26 C -8.3432 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 9 11
M  V30 27 1 19 21
M  V30 28 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAp@@HIrVkIMrsZ}[vkBTdk^mUUUUUMUUP@@ !B|wa_j\k`PNYs~Di`WzgJxD@V\?cs^LhPrnBH_Wx@WqZH?H`BbGu~@H`Bb@I~@OMxmG`

>  <Molecule Name>
BTM02845

>  <Molecule Name 2>
BTM02845

>  <InChI>
InChI=1S/C19H30O7/c1-18(2)7-4-5-10-9-19(3,8-6-11(10)18)26-17-14(22)12(20)13(21)15(25-17)16(23)24/h5,11-15,17,20-22H,4,6-9H2,1-3H3,(H,23,24)

>  <InChiKey>
KBAQJQGVZNOCOO-UHFFFAOYSA-N

>  <SMILES>
C12C(CCC=C1CC(CC2)(OC3OC(C(O)=O)C(C(C3O)O)O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O7

>  <Major_Isotope_Mass>
370.199153

>  <ALogP>
0.2555

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02845

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GPVOTKFXWGURGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12C(CCC=C1CC(CC2)(O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3

>  <Precursor_InChIKey>
GPVOTKFXWGURGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.167

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 0.866 -1.9999 0.0 0
M  V30 20 C -1.732 1.5 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 C 0.866 -3.0 0.0 0
M  V30 24 O -1.732 2.5 0.0 0
M  V30 25 C -2.598 1.0 0.0 0
M  V30 26 C 0.0 -3.4999 0.0 0
M  V30 27 N 1.732 -3.5 0.0 0 CHG=1
M  V30 28 C -2.598 3.0 0.0 0
M  V30 29 O -2.598 0.0 0.0 0
M  V30 30 C -3.4641 1.5 0.0 0
M  V30 31 C 2.232 -2.6339 0.0 0
M  V30 32 C 2.598 -4.0 0.0 0
M  V30 33 C 1.232 -4.366 0.0 0
M  V30 34 C -2.598 4.0 0.0 0
M  V30 35 C -3.4641 2.5 0.0 0
M  V30 36 O -4.3301 1.0 0.0 0
M  V30 37 O -1.732 4.5 0.0 0
M  V30 38 O -3.4641 4.5 0.0 0
M  V30 39 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10 CFG=2
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 9 11
M  V30 40 1 18 21
M  V30 41 2 23 26
M  V30 42 1 30 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUZI@LHFIME`DONclRZVXIPyZ\bfbbRRLTTRRTrRfdTubDTbJZfnQZBAJB@`JJjjihB@`D` !BROq~PDb}ROq~Wwy@RKuHoU_|_e}~Wwy@ROqW?Db}_dA~PE^}ROqW@e\BU?q~@L`}U{uWo\c|_e~H?E\B]Kmsnwy@rCuHOU\BrOsH@`

>  <Molecule Name>
BTM02846

>  <Molecule Name 2>
BTM02846

>  <InChI>
InChI=1S/C25H27N5O9/c1-30(2,3)14-7-4-12-5-9-18(38-25-22(33)20(31)21(32)23(39-25)24(34)35)19(15(12)11-14)28-27-16-8-6-13(26)10-17(16)29(36)37/h4-11,20-23,25,31-33H,1-3H3,(H2-,26,28,34,35)/p+1

>  <InChiKey>
NYUQOYTVUZYKOU-UHFFFAOYSA-O

>  <SMILES>
C12=C(C=CC(=C1N=NC3=CC=C(C=C3[N+](=O)[O-])N)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC(=C2)[N+](C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28N5O9

>  <Major_Isotope_Mass>
542.188702

>  <ALogP>
1.5947

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02846

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACJZSAIXKMKOEZ-UHFFFAOYSA-O

>  <Precursor_SMILE>
C12=C(C=CC(=C1N=NC3=CC=C(C=C3[N+](=O)[O-])N)O)C=CC(=C2)[N+](C)(C)C

>  <Precursor_InChI>
InChI=1S/C19H19N5O3/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27/h4-11H,1-3H3,(H2-,20,21,22,25)/p+1

>  <Precursor_InChIKey>
ACJZSAIXKMKOEZ-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
366.1566

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 5.1961 2.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 O 6.0621 3.0 0.0 0
M  V30 18 C 4.3301 3.0 0.0 0
M  V30 19 O -0.866 1.0 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C 0.866 -1.9999 0.0 0
M  V30 23 C 6.0621 4.0 0.0 0
M  V30 24 O 3.4641 2.5 0.0 0
M  V30 25 C 4.3301 4.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 C -0.866 -2.9999 0.0 0
M  V30 28 C 0.866 -3.0 0.0 0
M  V30 29 C 6.9282 4.5 0.0 0
M  V30 30 C 5.1961 4.5 0.0 0
M  V30 31 O 3.4641 4.5 0.0 0
M  V30 32 C 0.0 -3.4999 0.0 0
M  V30 33 N 1.732 -3.5 0.0 0 CHG=1
M  V30 34 O 7.7942 3.9999 0.0 0
M  V30 35 O 6.9282 5.4999 0.0 0
M  V30 36 O 5.1961 5.5 0.0 0
M  V30 37 C 2.232 -2.6339 0.0 0
M  V30 38 C 2.598 -4.0 0.0 0
M  V30 39 C 1.232 -4.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10 CFG=2
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 2 20 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 1 9 11
M  V30 40 1 21 26
M  V30 41 1 25 30
M  V30 42 2 28 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUZI@LHFIM@PD@dnghT\XIPxF\bfbbRRrbbbbTrRfrTQdDTJfFnv~ZBAJ`j@j@jIjhH@`D` !Bb@I~@Hb}b@I~Owx@bKvHo]\B_c}~Owx@bKvH@m\B_c~H@hb}_`A~@M^}bGu~@Ha}upKW@m\B_c~H@h`Bu{wWo]^}bGvHo]_|mGos^p

>  <Molecule Name>
BTM02847

>  <Molecule Name 2>
BTM02847

>  <InChI>
InChI=1S/C25H27N5O9/c1-30(2,3)14-7-4-12-5-9-18(31)19(15(12)11-14)28-27-16-8-6-13(10-17(16)29(37)38)26-24-22(34)20(32)21(33)23(39-24)25(35)36/h4-11,20-24,32-34H,1-3H3,(H2-,26,27,28,31,35,36)/p+1

>  <InChiKey>
WTPQZNLATQARJG-UHFFFAOYSA-O

>  <SMILES>
C12=C(C=CC(=C1N=NC3=CC=C(C=C3[N+](=O)[O-])NC4OC(C(O)C(O)C4O)C(O)=O)O)C=CC(=C2)[N+](C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28N5O9

>  <Major_Isotope_Mass>
542.188702

>  <ALogP>
1.899

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02847

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACJZSAIXKMKOEZ-UHFFFAOYSA-O

>  <Precursor_SMILE>
C12=C(C=CC(=C1N=NC3=CC=C(C=C3[N+](=O)[O-])N)O)C=CC(=C2)[N+](C)(C)C

>  <Precursor_InChI>
InChI=1S/C19H19N5O3/c1-24(2,3)14-7-4-12-5-9-18(25)19(15(12)11-14)22-21-16-8-6-13(20)10-17(16)23(26)27/h4-11H,1-3H3,(H2-,20,21,22,25)/p+1

>  <Precursor_InChIKey>
ACJZSAIXKMKOEZ-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
366.1566

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkNrJZIQSIZEQIBTVkUUUTt@D@@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c?WoXa}_c}~Oxa}

>  <Molecule Name>
BTM02848

>  <Molecule Name 2>
BTM02848

>  <InChI>
InChI=1S/C14H16O8/c15-8(6-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)

>  <InChiKey>
ABWSRRGSWCOZTG-UHFFFAOYSA-N

>  <SMILES>
O(C(CC1=CC=CC=C1)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O8

>  <Major_Isotope_Mass>
312.084517

>  <ALogP>
-0.333

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02848

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC1=CC=CC=C1)=O

>  <Precursor_InChI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0524

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L@BAFR[VvUNvjZ@@@@ !B@m\@_kwWOwz}upKWOwz}us}~?M^}u{wW?M\

>  <Molecule Name>
BTM02849

>  <Molecule Name 2>
BTM02849

>  <InChI>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

>  <InChiKey>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

>  <SMILES>
C(CC1=CC=CC=C1)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO3

>  <Major_Isotope_Mass>
193.073893

>  <ALogP>
0.6326

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02849

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CC1=CC=CC=C1)=O

>  <Precursor_InChI>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0524

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle@H@@HIrVk^R[efu~TRhiZjjjjjh@@ !Bf\AozhQTXJVYHObT[qjDeFBefRBYpHQTaEQ`iQ`lZj~XDpA~

>  <Molecule Name>
BTM02850

>  <Molecule Name 2>
BTM02850

>  <InChI>
InChI=1S/C11H18O8/c12-6-7(13)9(10(15)16)19-11(8(6)14)18-4-5-2-1-3-17-5/h5-9,11-14H,1-4H2,(H,15,16)

>  <InChiKey>
QLGXGHFTQZALDB-UHFFFAOYSA-N

>  <SMILES>
O1CCCC1COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O8

>  <Major_Isotope_Mass>
278.100168

>  <ALogP>
-2.8623

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02850

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1CCCC1CO

>  <Precursor_InChI>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2

>  <Precursor_InChIKey>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.068

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=2
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmtJ`HSBx@cIICeDiUZjjhZ`@ !B@@f^ou~YzjBe{u~YST~{UC~NMwt

>  <Molecule Name>
BTM02851

>  <Molecule Name 2>
BTM02851

>  <InChI>
InChI=1S/C5H10O5S/c6-11(7,8)10-4-5-2-1-3-9-5/h5H,1-4H2,(H,6,7,8)

>  <InChiKey>
RFMBAVUAWRSGDJ-UHFFFAOYSA-N

>  <SMILES>
O1CCCC1COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O5S

>  <Major_Isotope_Mass>
182.024894

>  <ALogP>
-1.2664

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02851

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1CCCC1CO

>  <Precursor_InChI>
InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2

>  <Precursor_InChIKey>
BSYVTEYKTMYBMK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
102.068

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -1.5 0.0 0
M  V30 17 O 0.866 -2.9999 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 8.6602 -0.4999 0.0 0
M  V30 20 C 7.7942 -1.9999 0.0 0
M  V30 21 C 0.0 -3.4999 0.0 0
M  V30 22 O 0.0 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 8.6602 -1.5 0.0 0
M  V30 25 C 0.0 -4.4999 0.0 0
M  V30 26 C -0.866 -2.9999 0.0 0
M  V30 27 O -1.732 -1.4999 0.0 0
M  V30 28 O 0.866 -4.9999 0.0 0
M  V30 29 O -0.866 -4.9999 0.0 0
M  V30 30 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 14
M  V30 31 1 20 24
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PI@@@DA@jemckdfVVU^[UgoeRsKijYjB`hB`jJf``@@ !B_`CW?Hc|u{vH_Wx@u?q~Oxc|b@KWoXa}_`CW?Gx?|@I~w}^}u{vHo]]}|Gu~Ox`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM02852

>  <Molecule Name 2>
BTM02852

>  <InChI>
InChI=1S/C21H22O9/c22-15-16(23)18(19(25)26)30-21(17(15)24)29-14-9-5-4-8-13(14)20(27)28-11-10-12-6-2-1-3-7-12/h1-9,15-18,21-24H,10-11H2,(H,25,26)

>  <InChiKey>
PIRPGMPYZLQNGP-UHFFFAOYSA-N

>  <SMILES>
C=1C(=C(C=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)OCCC=3C=CC=CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O9

>  <Major_Isotope_Mass>
418.126382

>  <ALogP>
1.4642

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02852

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YNMSDIQQNIRGDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=C(C=CC1)O)C(=O)OCCC=2C=CC=CC2

>  <Precursor_InChI>
InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2

>  <Precursor_InChIKey>
YNMSDIQQNIRGDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 1.5 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 C -2.598 -3.75 0.0 0
M  V30 23 C -3.8971 -4.4999 0.0 0
M  V30 24 C -2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZLopeYJVkUUUUTuUU@@@ !B_`CW?Hc|bKu~`OC|u?rH_Ha}_hC~@Hc|bOrH_Wx?bOrH_]]}bGvH?Ha}mGbt^p

>  <Molecule Name>
BTM02853

>  <Molecule Name 2>
BTM02853

>  <InChI>
InChI=1S/C17H26O7/c1-7-4-9-10(17(9,2)3)5-8(7)6-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h4,8-14,16,18-20H,5-6H2,1-3H3,(H,21,22)

>  <InChiKey>
PDODKHNWVPAJDW-UHFFFAOYSA-N

>  <SMILES>
C12CC(C(=CC1C2(C)C)C)COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26O7

>  <Major_Isotope_Mass>
342.167853

>  <ALogP>
-0.6739

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02853

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LUYUYAZOPRAIRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(C(=CC1C2(C)C)C)CO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-7-4-9-10(11(9,2)3)5-8(7)6-12/h4,8-10,12H,5-6H2,1-3H3

>  <Precursor_InChIKey>
LUYUYAZOPRAIRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C -2.598 -0.75 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 C -2.598 -2.25 0.0 0
M  V30 14 C -2.598 -3.75 0.0 0
M  V30 15 C -3.8971 -4.4999 0.0 0
M  V30 16 C -2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddarbbVttXuejjZjj@@ !BbscTNOA}m{wp_OC}_g?p_OC}m?wp?_A||OwTNMPG

>  <Molecule Name>
BTM02854

>  <Molecule Name 2>
BTM02854

>  <InChI>
InChI=1S/C11H18O4S/c1-7-4-9-10(11(9,2)3)5-8(7)6-15-16(12,13)14/h4,8-10H,5-6H2,1-3H3,(H,12,13,14)

>  <InChiKey>
LEAKDRJGEOCRTD-UHFFFAOYSA-N

>  <SMILES>
C12CC(C(=CC1C2(C)C)C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O4S

>  <Major_Isotope_Mass>
246.09258

>  <ALogP>
0.922

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02854

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LUYUYAZOPRAIRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(C(=CC1C2(C)C)C)CO

>  <Precursor_InChI>
InChI=1S/C11H18O/c1-7-4-9-10(11(9,2)3)5-8(7)6-12/h4,8-10,12H,5-6H2,1-3H3

>  <Precursor_InChIKey>
LUYUYAZOPRAIRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3776 -0.0932 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 5.0467 -0.8364 0.0 0
M  V30 4 C 3.5686 -1.4945 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 N 4.5467 -1.7024 0.0 0
M  V30 7 C 2.8254 -2.1636 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 4 6
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmar@JBUZJ\e@DYHhdbeDhieEbc`tsUUUTuP@@ !Bwk}`ZjCEq}Mtavios{KGt|~ri}Mq`L~rfHroll_S\XCq@GX?s{KO\`

>  <Molecule Name>
BTM02855

>  <Molecule Name 2>
BTM02855

>  <InChI>
InChI=1S/C12H17NO7S/c1-5-6(21-4-13-5)2-3-19-12-9(16)7(14)8(15)10(20-12)11(17)18/h4,7-10,12,14-16H,2-3H2,1H3,(H,17,18)

>  <InChiKey>
BYMLSUDNJRWRDP-UHFFFAOYSA-N

>  <SMILES>
N1=CSC(=C1C)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17NO7S

>  <Major_Isotope_Mass>
319.072573

>  <ALogP>
-1.2481

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02855

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=CSC(=C1C)CCO

>  <Precursor_InChI>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

>  <Precursor_InChIKey>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0404

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 S -0.9135 -0.0932 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0
M  V30 11 C -1.5826 -0.8364 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0
M  V30 13 C 0.6386 -2.1636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknBPMaLH@`PcIICdheEuZjfi@@ !BFn?wgUNX@GX?\UNXOwG]]rnDWrXosRY@

>  <Molecule Name>
BTM02856

>  <Molecule Name 2>
BTM02856

>  <InChI>
InChI=1S/C6H9NO4S2/c1-5-6(12-4-7-5)2-3-11-13(8,9)10/h4H,2-3H2,1H3,(H,8,9,10)

>  <InChiKey>
SYNWZILSNAWLPC-UHFFFAOYSA-N

>  <SMILES>
N1=CSC(=C1C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H9NO4S2

>  <Major_Isotope_Mass>
222.9973

>  <ALogP>
0.3478

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02856

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=CSC(=C1C)CCO

>  <Precursor_InChI>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

>  <Precursor_InChIKey>
BKAWJIRCKVUVED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0404

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkIMrsZ~sljIWQmUUUUUP@P@@ !BUpIWoWy@R@JW@kx@U{w~`DbBexIW`lb}_dAH`lb}RHI~W|b}RHKHoWz@RHIH@gz@

>  <Molecule Name>
BTM02857

>  <Molecule Name 2>
BTM02857

>  <InChI>
InChI=1S/C18H26O7/c1-11(7-8-12-5-3-2-4-6-12)9-10-24-18-15(21)13(19)14(20)16(25-18)17(22)23/h2-6,11,13-16,18-21H,7-10H2,1H3,(H,22,23)

>  <InChiKey>
NNQCIPCPEUKQSA-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCC(CCOC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
-0.2558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02857

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OXYRENDGHPGWKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCC(CCO)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3

>  <Precursor_InChIKey>
OXYRENDGHPGWKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0 CFG=2
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 8 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@R@HHpP@QddarTVTRW`kUUT@ACe@@ !B|wbt^M^}bKwW@m^}upKWoWx@upKWo]_|_c?Wo]^}_c|

>  <Molecule Name>
BTM02858

>  <Molecule Name 2>
BTM02858

>  <InChI>
InChI=1S/C12H18O4S/c1-11(9-10-16-17(13,14)15)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,13,14,15)

>  <InChiKey>
RWUCGPAWUMWPHF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1)CCC(CCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O4S

>  <Major_Isotope_Mass>
258.09258

>  <ALogP>
1.3401

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02858

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OXYRENDGHPGWKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1)CCC(CCO)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3

>  <Precursor_InChIKey>
OXYRENDGHPGWKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4952 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 3.8971 1.5 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 2.598 -2.25 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 C -0.549 1.299 0.0 0
M  V30 24 C -2.049 1.299 0.0 0
M  V30 25 C -1.299 -3.0 0.0 0
M  V30 26 C 1.299 -3.0 0.0 0
M  V30 27 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 9 11
M  V30 28 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgAp@@HIrVkIMrsZ}wsSHeCVuUUUUUUUU@@@ !BUpIWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKu~PD`B_hCHoT`Bg|fUdD`B_e?HoP

>  <Molecule Name>
BTM02859

>  <Molecule Name 2>
BTM02859

>  <InChI>
InChI=1S/C20H36O7/c1-10-7-6-8-20(4,5)13(10)9-11(2)12(3)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h10-17,19,21-23H,6-9H2,1-5H3,(H,24,25)

>  <InChiKey>
NZMNFGQDMNFOBM-UHFFFAOYSA-N

>  <SMILES>
CC(CC1C(C)CCCC1(C)C)C(C)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O7

>  <Major_Isotope_Mass>
388.246103

>  <ALogP>
-0.865

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02859

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMENPFAAAQWASO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC1C(C)CCCC1(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3

>  <Precursor_InChIKey>
HMENPFAAAQWASO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -0.549 1.299 0.0 0
M  V30 16 C -2.049 1.299 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 C 1.299 -3.0 0.0 0
M  V30 19 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@R@HHpP@QddatTvbdTPTkUUUUUP@@ !BmGos^}_|b@KWo]_|_c?WoWx@u?sWoWx@upJt^?M{upJH?Gx@

>  <Molecule Name>
BTM02860

>  <Molecule Name 2>
BTM02860

>  <InChI>
InChI=1S/C14H28O4S/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)18-19(15,16)17/h10-13H,6-9H2,1-5H3,(H,15,16,17)

>  <InChiKey>
CYESAWZPOJDWAO-UHFFFAOYSA-N

>  <SMILES>
CC(CC1C(C)CCCC1(C)C)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H28O4S

>  <Major_Isotope_Mass>
292.17083

>  <ALogP>
0.7309

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02860

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMENPFAAAQWASO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC1C(C)CCCC1(C)C)C(C)O

>  <Precursor_InChI>
InChI=1S/C14H28O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h10-13,15H,6-9H2,1-5H3

>  <Precursor_InChIKey>
HMENPFAAAQWASO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.214

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0 CHG=1
M  V30 18 C 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`HD@`PSdmV\F\bfbTTrVaT`eMUUUSUT@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@oR{\{l

>  <Molecule Name>
BTM02861

>  <Molecule Name 2>
BTM02861

>  <InChI>
InChI=1S/C11H19NO8/c1-12(2,3)4-5(13)19-11-8(16)6(14)7(15)9(20-11)10(17)18/h6-9,11,14-16H,4H2,1-3H3/p+1

>  <InChiKey>
YJSRPTFWEFKQSW-UHFFFAOYSA-O

>  <SMILES>
C(OC1OC(C(O)C(O)C1O)C(O)=O)(C[N+](C)(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20NO8

>  <Major_Isotope_Mass>
294.118892

>  <ALogP>
-3.3808

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02861

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
44446

>  <Precursor_SMILE>
C(O)(C[N+](C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

>  <Precursor_InChIKey>
KWIUHFFTVRNATP-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
118.0868

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0 CHG=1
M  V30 10 C 0.4999 -1.366 0.0 0
M  V30 11 C -0.866 -0.9999 0.0 0
M  V30 12 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcuLBBDDXYR[VvfjZj@@ !B_g~w?_C}|Gsp?Wy?|Gsp?_A|u@^KAp

>  <Molecule Name>
BTM02862

>  <Molecule Name 2>
BTM02862

>  <InChI>
InChI=1S/C7H14N2O3/c1-9(2,3)5-6(10)8-4-7(11)12/h4-5H2,1-3H3,(H-,8,10,11,12)/p+1

>  <InChiKey>
BBYLYZVZFQMHDF-UHFFFAOYSA-O

>  <SMILES>
C(C[N+](C)(C)C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H15N2O3

>  <Major_Isotope_Mass>
175.108267

>  <ALogP>
-2.4152

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02862

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
44446

>  <Precursor_SMILE>
C(O)(C[N+](C)(C)C)=O

>  <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1

>  <Precursor_InChIKey>
KWIUHFFTVRNATP-UHFFFAOYSA-O

>  <Precursor_Major_Isotope_Mass>
118.0868

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PN@@@DBNIMKDfyYm_UUUUUUQEFjjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02863

>  <Molecule Name 2>
BTM02863

>  <InChI>
InChI=1S/C28H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-28-25(31)23(29)24(30)26(35-28)27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)

>  <InChiKey>
VFHODHNAYVHKIZ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54O7

>  <Major_Isotope_Mass>
502.386954

>  <ALogP>
-7.8021

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02863

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOPFSRXAKWQILS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
NOPFSRXAKWQILS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.3548

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@R@HHpP@QddarRRRRRRRRRRuUUUUUUU@@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@

>  <Molecule Name>
BTM02864

>  <Molecule Name 2>
BTM02864

>  <InChI>
InChI=1S/C22H46O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25/h2-22H2,1H3,(H,23,24,25)

>  <InChiKey>
LGFIRJFZBSYRDL-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46O4S

>  <Major_Isotope_Mass>
406.311681

>  <ALogP>
-6.2062

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02864

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOPFSRXAKWQILS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

>  <Precursor_InChIKey>
NOPFSRXAKWQILS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.3548

>  <Dataset Name>
Eurocosmetics_1351_2000_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 0.866 -2.9999 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O 0.0 -3.4999 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -4.4999 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 C 1.732 -4.5 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 Cl -0.866 -2.9999 0.0 0
M  V30 24 C -0.866 -4.9999 0.0 0
M  V30 25 C 0.866 -4.9999 0.0 0
M  V30 26 O 2.598 -5.0 0.0 0
M  V30 27 O -1.732 -4.4999 0.0 0
M  V30 28 O -0.866 -5.9999 0.0 0
M  V30 29 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 6 7
M  V30 30 1 18 22
M  V30 31 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@I@AV}fZ}gADMbLbbRfRTTTRTrTqbhrMRc`@j`jBhjf``@@ !BrKu~wt`BrKwHoT`B_e?HoU\}R@I~Wu\Bo`CHO\b}UsuWOT`B_e~H?E\BepI~PL`}RCuW?Dc|ROp

>  <Molecule Name>
BTM02865

>  <Molecule Name 2>
BTM02865

>  <InChI>
InChI=1S/C19H18Cl2O8/c20-10-1-3-12(22)8(6-10)5-9-7-11(21)2-4-13(9)28-19-16(25)14(23)15(24)17(29-19)18(26)27/h1-4,6-7,14-17,19,22-25H,5H2,(H,26,27)

>  <InChiKey>
DIHUTPBMMVOZRR-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18Cl2O8

>  <Major_Isotope_Mass>
444.037873

>  <ALogP>
3.1786

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02865

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O

>  <Precursor_InChI>
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

>  <Precursor_InChIKey>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0057

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0 CHG=1
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 13.8564 -1.5 0.0 0
M  V30 5 C 15.5884 -0.5 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 O 16.4544 1.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 O 11.2583 1.0 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 19.9185 0.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 21.6506 0.0 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 23.3826 0.0 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 25.1147 0.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 25.9807 -0.5 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 26.8467 0.0 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 27.7128 -0.5 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PBHHAIEM@@`BTjWV[uUUUUUUVjjYjjjjjjjj`@@ !BbGwW_Wx@bOsW?Ha}uwu~Oxc|_c?W?Ha}uwvH?M_|bGwW_X`BupJH_]]}bOsW?Ha}uwvH?M_|bGwW_Xc|u?rH_]]}b@KW@`

>  <Molecule Name>
BTM02866

>  <Molecule Name 2>
BTM02866

>  <InChI>
InChI=1S/C31H61O4S/c1-4-6-8-10-12-14-16-18-20-22-26-34-30(32)24-28-36(3)29-25-31(33)35-27-23-21-19-17-15-13-11-9-7-5-2/h4-29H2,1-3H3/q+1

>  <InChiKey>
OFHXGCGWRJZMEP-UHFFFAOYSA-N

>  <SMILES>
C(CC[S+](CCC(OCCCCCCCCCCCC)=O)C)(OCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H61O4S

>  <Major_Isotope_Mass>
529.429056

>  <ALogP>
-5.6213

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02866

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCSCCC(OCCCCCCCCCCCC)=O)(OCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

>  <Precursor_InChIKey>
GHKOFFNLGXMVNJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
514.4055

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.5 0.0 0 CHG=1
M  V30 2 C 16.4544 0.0 0.0 0
M  V30 3 C 14.7224 0.0 0.0 0
M  V30 4 C 15.5884 -1.5 0.0 0
M  V30 5 C 17.3205 -0.5 0.0 0
M  V30 6 C 13.8564 -0.5 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 O 18.1865 0.9999 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 O 12.9903 1.0 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 25.1147 0.0 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 26.8467 0.0 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 27.7128 -0.5 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 28.5788 0.0 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 29.4448 -0.5 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 30.3108 0.0 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 31.1769 -0.5 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^PBHHAIEM@@`BTjWV[uUUUUUUUUjjfZjjjjjjjjj@@@ !Bu?rH?Gx?uwvH_]_|bOq~@M]}_`BH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_]_|bOsW_Xa}u?rH?M]}bGwW@h`BuwvH_]\Bb@KW_Xa}

>  <Molecule Name>
BTM02867

>  <Molecule Name 2>
BTM02867

>  <InChI>
InChI=1S/C35H69O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-38-34(36)28-32-40(3)33-29-35(37)39-31-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-33H2,1-3H3/q+1

>  <InChiKey>
WYUUPOSKNAJEFF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCC)C(CC[S+](CCC(=O)OCCCCCCCCCCCCCC)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H69O4S

>  <Major_Isotope_Mass>
585.491657

>  <ALogP>
-6.7733

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02867

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVEOKSIILWWVEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCC)C(CCSCCC(=O)OCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C34H66O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-37-33(35)27-31-39-32-28-34(36)38-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

>  <Precursor_InChIKey>
LVEOKSIILWWVEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
570.4681

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 4.4999 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 C 0.866 3.0 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 C 4.3301 6.0 0.0 0
M  V30 12 O 0.866 4.0 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 O 6.0621 4.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 O 4.3301 7.0 0.0 0
M  V30 18 O -0.866 3.0 0.0 0
M  V30 19 C 0.0 1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.0621 3.0 0.0 0
M  V30 22 O 6.0621 6.0 0.0 0
M  V30 23 C 5.1961 7.5 0.0 0
M  V30 24 C -1.732 2.5 0.0 0
M  V30 25 O 0.0 -0.4999 0.0 0
M  V30 26 O 1.732 -0.4999 0.0 0
M  V30 27 O 5.1961 2.5 0.0 0
M  V30 28 C 6.9282 2.5 0.0 0
M  V30 29 C 6.9282 5.5 0.0 0
M  V30 30 O 6.0621 7.0 0.0 0
M  V30 31 C 5.1961 8.5 0.0 0
M  V30 32 O -2.598 3.0 0.0 0
M  V30 33 C -1.732 1.5 0.0 0
M  V30 34 O 6.9282 4.5 0.0 0
M  V30 35 C 7.7942 6.0 0.0 0
M  V30 36 C -3.4641 2.5 0.0 0
M  V30 37 O -0.866 1.0 0.0 0
M  V30 38 C -2.598 1.0 0.0 0
M  V30 39 C -4.3301 3.0 0.0 0
M  V30 40 C -3.4641 1.5 0.0 0
M  V30 41 O -2.598 0.0 0.0 0
M  V30 42 O -4.3301 4.0 0.0 0
M  V30 43 O -5.1961 2.5 0.0 0
M  V30 44 O -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 1 23 31
M  V30 31 1 24 32
M  V30 32 1 24 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 11 16
M  V30 45 1 14 19
M  V30 46 1 38 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecWPD`@@DMG@hjaiekohRQYU]\bbTTRTRbtRRVbbTT\JafTRgebUOKT@AAEEULtuMUTtD@@@ !Bu?q~@M^}b@I~O}_|o`BH_]^}u{wW?H`Bb@I~O}_|u?q~@Ha}bGvHo]^}u{wW?Gx?b@JH@gx?_c}~O}_|m{u~`Ha}u{wW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM02868

>  <Molecule Name 2>
BTM02868

>  <InChI>
InChI=1S/C26H24O18/c1-8(27)39-15-6-12(7-16(40-9(2)28)21(15)41-10(3)29)25(38)42-13-4-11(23(34)35)5-14(17(13)30)43-26-20(33)18(31)19(32)22(44-26)24(36)37/h4-7,18-20,22,26,30-33H,1-3H3,(H,34,35)(H,36,37)

>  <InChiKey>
MEYFAXZPAHJZOJ-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O18

>  <Major_Isotope_Mass>
624.096264

>  <ALogP>
0.1059

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02868

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 4.3301 2.9999 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 5.1961 2.4999 0.0 0
M  V30 8 C 0.866 3.0 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 C 6.0621 3.0 0.0 0
M  V30 12 O 0.866 4.0 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 O 5.1961 5.5 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 O 6.9282 2.5 0.0 0
M  V30 18 C 0.0 4.5 0.0 0
M  V30 19 O -0.866 3.0 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 4.3301 6.0 0.0 0
M  V30 23 O 6.9282 4.4999 0.0 0
M  V30 24 C 7.7942 2.9999 0.0 0
M  V30 25 O -0.866 4.0 0.0 0
M  V30 26 C 0.0 5.5 0.0 0
M  V30 27 O 0.0 -0.4999 0.0 0
M  V30 28 O 1.732 -0.4999 0.0 0
M  V30 29 O 3.4641 5.5 0.0 0
M  V30 30 C 4.3301 7.0 0.0 0
M  V30 31 C 6.9282 5.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 C 8.6602 2.4999 0.0 0
M  V30 34 C -1.732 4.5 0.0 0
M  V30 35 O 0.866 6.0 0.0 0
M  V30 36 C -0.866 6.0 0.0 0
M  V30 37 O 6.0621 6.0 0.0 0
M  V30 38 C 7.7942 6.0 0.0 0
M  V30 39 C -2.598 4.0 0.0 0
M  V30 40 C -1.732 5.5 0.0 0
M  V30 41 O -0.866 7.0 0.0 0
M  V30 42 O -2.598 3.0 0.0 0
M  V30 43 O -3.4641 4.5 0.0 0
M  V30 44 O -2.598 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 22 30
M  V30 30 1 23 31
M  V30 31 2 24 32
M  V30 32 1 24 33
M  V30 33 1 25 34
M  V30 34 1 26 35
M  V30 35 1 26 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 1 34 39
M  V30 39 1 34 40
M  V30 40 1 36 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 11 16
M  V30 45 1 14 20
M  V30 46 1 36 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecWPD`@@DMG@dfaemcodRQYU]\bbTTRTRbRbRRabbTRcafLRgefVOKT@AAEQUTsSUMTtD@@@ !B_c~H_]^}bOq~O}_|bGu~@M^}u{u~Ox`Bb@I~O}_|u?rH_Xa}_`A~@M^}u{u~@O@B_m?W?Hc|u?q~O}_|bOsW?Ha}uwwp_Wx@u{vH@g{__c}~@Hb}bKt

>  <Molecule Name>
BTM02869

>  <Molecule Name 2>
BTM02869

>  <InChI>
InChI=1S/C26H24O18/c1-8(27)39-15-6-12(7-16(40-9(2)28)21(15)41-10(3)29)25(38)42-14-5-11(23(34)35)4-13(30)20(14)43-26-19(33)17(31)18(32)22(44-26)24(36)37/h4-7,17-19,22,26,30-33H,1-3H3,(H,34,35)(H,36,37)

>  <InChiKey>
SEPUNPAXBQPZDI-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O18

>  <Major_Isotope_Mass>
624.096264

>  <ALogP>
0.1059

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02869

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 4.4999 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 C 1.732 2.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 C 0.866 3.0 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 C 4.3301 6.0 0.0 0
M  V30 12 O 0.866 4.0 0.0 0
M  V30 13 C 0.0 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 O 6.0621 4.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 O 4.3301 7.0 0.0 0
M  V30 18 O -0.866 3.0 0.0 0
M  V30 19 C 0.0 1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.0621 3.0 0.0 0
M  V30 22 O 6.0621 6.0 0.0 0
M  V30 23 C 5.1961 7.5 0.0 0
M  V30 24 O 0.0 -0.4999 0.0 0
M  V30 25 O 1.732 -0.5 0.0 0
M  V30 26 O 5.1961 2.5 0.0 0
M  V30 27 C 6.9282 2.5 0.0 0
M  V30 28 C 6.9282 5.5 0.0 0
M  V30 29 O 6.0621 7.0 0.0 0
M  V30 30 C 5.1961 8.5 0.0 0
M  V30 31 C 1.732 -1.4999 0.0 0
M  V30 32 O 6.9282 4.5 0.0 0
M  V30 33 C 7.7942 6.0 0.0 0
M  V30 34 O 0.866 -1.9999 0.0 0
M  V30 35 C 2.598 -1.9999 0.0 0
M  V30 36 C 0.866 -2.9999 0.0 0
M  V30 37 O 3.4641 -1.4999 0.0 0
M  V30 38 C 2.598 -3.0 0.0 0
M  V30 39 C 0.0 -3.4999 0.0 0
M  V30 40 C 1.732 -3.5 0.0 0
M  V30 41 O 3.4641 -3.5 0.0 0
M  V30 42 O -0.866 -2.9999 0.0 0
M  V30 43 O 0.0 -4.4999 0.0 0
M  V30 44 O 1.732 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 11 16
M  V30 45 1 14 19
M  V30 46 1 38 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecWPD`@@DMG@hjnaicohRQYU]\bbTTRTRbtRRLTRfLLJbfTRgebUOKT@AAEETsSSUUTtD@@@ !B_`CW?Hc|u{u~@Ha}_c?W?H`BbOrHo]^}u{u~@Hb}bGu~O}_|u?rH?H`B_c?WoWx@_`BHoXb}u{vHo]_|_c~H@k^}_hCW?Hc|m?sWoWz@_`A~O}_|u?p

>  <Molecule Name>
BTM02870

>  <Molecule Name 2>
BTM02870

>  <InChI>
InChI=1S/C26H24O18/c1-8(27)39-15-6-12(7-16(40-9(2)28)21(15)41-10(3)29)24(37)42-14-5-11(4-13(30)17(14)31)25(38)44-26-20(34)18(32)19(33)22(43-26)23(35)36/h4-7,18-20,22,26,30-34H,1-3H3,(H,35,36)

>  <InChiKey>
SVYXAGFNLFFPEZ-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O18

>  <Major_Isotope_Mass>
624.096264

>  <ALogP>
0.1059

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02870

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.5 0.0 0
M  V30 2 O 2.732 2.5 0.0 0
M  V30 3 O 0.732 2.5 0.0 0
M  V30 4 O 1.732 1.4999 0.0 0
M  V30 5 O 1.732 3.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 3.4641 2.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O 5.1961 -1.5 0.0 0
M  V30 21 O 6.0621 0.0 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 O -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 C -2.598 1.0 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 29 C -1.732 -3.4999 0.0 0
M  V30 30 O -1.732 1.5 0.0 0
M  V30 31 C -3.4641 1.5 0.0 0
M  V30 32 C -3.4641 -1.4999 0.0 0
M  V30 33 O -2.598 -2.9999 0.0 0
M  V30 34 C -1.732 -4.4999 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 36 C -4.3301 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 12 14
M  V30 37 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPOH@HDLBAEGLbnimk`TP@cIIChhhdXmEDcDdeDhYiXtLmPQDM@pQUMLp@@@ !BPA[JKwx@u{wW@gx@uwvH@m\B_c?W@hb}uwu~Ox`BupI~@Ha}_`CWoX`Bb@I~@Ha}bKwW@h`B_c?WoWx@bKwWoXb}_c~H?@

>  <Molecule Name>
BTM02871

>  <Molecule Name 2>
BTM02871

>  <InChI>
InChI=1S/C20H16O15S/c1-8(21)31-15-6-12(7-16(32-9(2)22)18(15)33-10(3)23)20(27)34-14-5-11(19(25)26)4-13(24)17(14)35-36(28,29)30/h4-7,24H,1-3H3,(H,25,26)(H,28,29,30)

>  <InChiKey>
MTRGAPBQLQUKKV-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2OS(O)(=O)=O)O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H16O15S

>  <Major_Isotope_Mass>
528.020991

>  <ALogP>
1.5153

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02871

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 2.598 4.0 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 1.732 4.5 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 0.866 3.9999 0.0 0
M  V30 13 C 1.732 5.5 0.0 0
M  V30 14 C 3.4641 5.5 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 -0.5 0.0 0
M  V30 18 O 0.866 6.0 0.0 0
M  V30 19 C 2.598 6.0 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 3.4641 -1.5 0.0 0
M  V30 23 C 5.1961 -1.5 0.0 0
M  V30 24 C 0.0 5.5 0.0 0
M  V30 25 O 4.3301 7.0 0.0 0
M  V30 26 O 5.1961 5.5 0.0 0
M  V30 27 O 0.866 0.9999 0.0 0
M  V30 28 C 0.0 -0.4999 0.0 0
M  V30 29 C 2.598 -1.9999 0.0 0
M  V30 30 O 4.3301 -2.0 0.0 0
M  V30 31 C 6.0621 -2.0 0.0 0
M  V30 32 O 1.732 -1.5 0.0 0
M  V30 33 C 2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 1 23 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 11 16
M  V30 34 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPC@@@DMG@hjaiekolbbTTRTRbtRRVbbT|T|lRZ`@HHhjiffX@@@ !B@m\@_kwW@hc|us}~oX`@_kwWo]\?_`JH@h`Bus}~Owz}b@A~@Gx@_kwWoXc|b@KW@h`Bb@KWOwxBbC}~oXb}up

>  <Molecule Name>
BTM02872

>  <Molecule Name 2>
BTM02872

>  <InChI>
InChI=1S/C21H18O12/c1-9(22)30-16-7-13(8-17(31-10(2)23)19(16)32-11(3)24)21(28)33-15-6-12(20(26)27)5-14(29-4)18(15)25/h5-8,25H,1-4H3,(H,26,27)

>  <InChiKey>
UXJVCKBIDDDGBY-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)OC)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
2.1591

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02872

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0211

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -3.0 0.0 0
M  V30 2 C 10.3923 -2.25 0.0 0
M  V30 3 O 10.3923 -0.75 0.0 0
M  V30 4 C 9.0932 -3.0 0.0 0
M  V30 5 C 11.6913 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 C 12.9903 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 12.9903 -2.25 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 O 5.1961 -2.2499 0.0 0
M  V30 16 C 6.4951 -4.5 0.0 0
M  V30 17 O 7.7942 -6.75 0.0 0
M  V30 18 O 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 12.9903 3.7499 0.0 0
M  V30 21 C 5.1961 -0.7499 0.0 0
M  V30 22 O 5.1961 -5.2499 0.0 0
M  V30 23 C 6.4951 -7.5 0.0 0
M  V30 24 O 14.2894 4.4999 0.0 0
M  V30 25 N 11.6913 4.4999 0.0 0
M  V30 26 O 6.4951 0.0 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 3.8971 -4.4999 0.0 0
M  V30 29 O 5.1961 -6.75 0.0 0
M  V30 30 C 6.4951 -9.0 0.0 0
M  V30 31 C 11.6913 5.9999 0.0 0
M  V30 32 O 3.8971 -2.9999 0.0 0
M  V30 33 C 2.598 -5.2499 0.0 0
M  V30 34 C 10.3923 6.7499 0.0 0
M  V30 35 O 9.0932 5.9999 0.0 0
M  V30 36 O 10.3923 8.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 31 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 11 16
M  V30 37 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZXK@@A`DMG@hjnicod\\bbTTRTRbtRRLTRfLIbgebST@AAEETsSSS@@@@ !B_c~Ho]^}b@I~O}_|_`BHo]^}u{wW@hc|bOq~O}_|upI~@Hb}bKvHo]^}_`A~Ox`Bb@I~O}\Bb@KW@hb}_`CWoX`B_`BHoP

>  <Molecule Name>
BTM02873

>  <Molecule Name 2>
BTM02873

>  <InChI>
InChI=1S/C22H19NO13/c1-9(24)33-16-6-13(7-17(34-10(2)25)20(16)35-11(3)26)22(32)36-15-5-12(4-14(27)19(15)30)21(31)23-8-18(28)29/h4-7,27,30H,8H2,1-3H3,(H,23,31)(H,28,29)

>  <InChiKey>
UFRJCHWIYSCWQA-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19NO13

>  <Major_Isotope_Mass>
505.08564

>  <ALogP>
1.0715

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02873

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC=1C=C(C=C(C1OC(C)=O)OC(C)=O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C20H16O12/c1-8(21)29-15-6-12(7-16(30-9(2)22)18(15)31-10(3)23)20(28)32-14-5-11(19(26)27)4-13(24)17(14)25/h4-7,24-25H,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
SJUICWRGMCUHTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
448.0641

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 9.5262 -2.0 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 7.7942 -2.9999 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwpj@IAVsak^RNY{`BLdTRbTrbTJfJRbeeUMUMMMUMS@@@ !BuwvH_Wx?upJH@ha}uwu~@Ha}_`CW@h`BupJH@m\Bb@I~@Gx@bGu~@H`Bb@JH_Xa}_`A~Ox`B_`BH_P

>  <Molecule Name>
BTM02874

>  <Molecule Name 2>
BTM02874

>  <InChI>
InChI=1S/C16H25N3O10S/c1-28-13(23)5-10(16(27)29-2)30-7-9(14(24)18-6-12(21)22)19-11(20)4-3-8(17)15(25)26/h8-10H,3-7,17H2,1-2H3,(H,18,24)(H,19,20)(H,21,22)(H,25,26)

>  <InChiKey>
HROUCKBOKAXXIU-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(=O)OC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H25N3O10S

>  <Major_Isotope_Mass>
451.126065

>  <ALogP>
-2.766

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02874

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LDCRTTXIJACKKU-ARJAWSKDSA-N

>  <Precursor_SMILE>
C(/C=C\C(=O)OC)(=O)OC

>  <Precursor_InChI>
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-

>  <Precursor_InChIKey>
LDCRTTXIJACKKU-ARJAWSKDSA-N

>  <Precursor_Major_Isotope_Mass>
144.0422

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 5.1961 2.5 0.0 0
M  V30 13 O 2.598 0.0 0.0 0
M  V30 14 C 8.6602 1.4999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 9.5262 0.9999 0.0 0
M  V30 18 C 8.6602 2.4999 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 10.3923 1.4999 0.0 0
M  V30 21 O 7.7942 2.9999 0.0 0
M  V30 22 C 9.5262 2.9999 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 11.2583 0.9999 0.0 0
M  V30 26 C 10.3923 2.4999 0.0 0
M  V30 27 O 9.5262 3.9999 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 O 12.1243 1.4999 0.0 0
M  V30 30 O 11.2583 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 12 15
M  V30 31 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAh@@HdXIVkv^~QQJJJIYYSIQQSFKSjsZ`jBbjjjih`@@ !B_`CW?H`Bu{vH_Wx@u?q~Owx?b@JH@m^}bGu~@M_||@I~w}^}bKwW__A}_c?W?H`B_m}~Owx@bKvHoP

>  <Molecule Name>
BTM02875

>  <Molecule Name 2>
BTM02875

>  <InChI>
InChI=1S/C19H26O11/c1-9(20)7-27-8-10(2)28-18(26)11-5-3-4-6-12(11)29-19-15(23)13(21)14(22)16(30-19)17(24)25/h3-6,9-10,13-16,19-23H,7-8H2,1-2H3,(H,24,25)

>  <InChiKey>
WJILOGFSFBDTLN-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OC(COCC(C)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26O11

>  <Major_Isotope_Mass>
430.147512

>  <ALogP>
-1.0666

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02875

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGAAWUUGRXXSC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OC(COCC(C)O)C

>  <Precursor_InChI>
InChI=1S/C13H18O5/c1-9(14)7-17-8-10(2)18-13(16)11-5-3-4-6-12(11)15/h3-6,9-10,14-15H,7-8H2,1-2H3

>  <Precursor_InChIKey>
NWGAAWUUGRXXSC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.1154

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 O -0.866 1.0 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@J@HHpPVgI@DYIH]EdhmMEEbuVjjjfB@@@@ !B|wbt^M^}bKwW@m^}_`CW@m^}upKWoWx@upI~@M^}upI~Owx@uwwW_Wx?

>  <Molecule Name>
BTM02876

>  <Molecule Name 2>
BTM02876

>  <InChI>
InChI=1S/C13H18O8S/c1-9(7-19-8-10(2)21-22(16,17)18)20-13(15)11-5-3-4-6-12(11)14/h3-6,9-10,14H,7-8H2,1-2H3,(H,16,17,18)

>  <InChiKey>
CEMXJUMRVRPRAA-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C=CC=C1)O)OC(COCC(C)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18O8S

>  <Major_Isotope_Mass>
334.072239

>  <ALogP>
0.6868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02876

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NWGAAWUUGRXXSC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C=CC=C1)O)OC(COCC(C)O)C

>  <Precursor_InChI>
InChI=1S/C13H18O5/c1-9(14)7-17-8-10(2)18-13(16)11-5-3-4-6-12(11)15/h3-6,9-10,14-15H,7-8H2,1-2H3

>  <Precursor_InChIKey>
NWGAAWUUGRXXSC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.1154

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiap@O@PSdmVR[efu}aJZjjjjj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bGwWoP

>  <Molecule Name>
BTM02877

>  <Molecule Name 2>
BTM02877

>  <InChI>
InChI=1S/C10H19NO7/c1-11(2)3-4-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h5-8,10,12-14H,3-4H2,1-2H3,(H,15,16)

>  <InChiKey>
XBNQLASGNQSMMM-UHFFFAOYSA-N

>  <SMILES>
CN(CCOC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO7

>  <Major_Isotope_Mass>
265.116152

>  <ALogP>
-1.864

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02877

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN(CCO)C

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0 CHG=1
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 4.6471 1.299 0.0 0
M  V30 15 C 3.1471 1.299 0.0 0
M  V30 16 O 3.8971 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiapDI@PSfoQeNQSQJJYRKTRfjjjjj`@@ !B_c~Ho]]}upI~O}^}bGwWo]_|_c}~Owx@eR}_Em]}u?q~@@

>  <Molecule Name>
BTM02878

>  <Molecule Name 2>
BTM02878

>  <InChI>
InChI=1S/C10H19NO7/c1-11(2,3-4-12)9-7(15)5(13)6(14)8(18-9)10(16)17/h5-9,12-15H,3-4H2,1-2H3/p+1

>  <InChiKey>
GNJHZZOZEUGKIG-UHFFFAOYSA-O

>  <SMILES>
C[N+](CCO)(C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20NO7

>  <Major_Isotope_Mass>
266.123977

>  <ALogP>
-3.6273

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02878

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN(CCO)C

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defB`NaLH@cIICdhmUT@@ !B|wbt^M]}bGwW@m]}upKW_Wx@

>  <Molecule Name>
BTM02879

>  <Molecule Name 2>
BTM02879

>  <InChI>
InChI=1S/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)

>  <InChiKey>
WYVFVMUROJPJSS-UHFFFAOYSA-N

>  <SMILES>
CN(CCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H11NO4S

>  <Major_Isotope_Mass>
169.040879

>  <ALogP>
-0.2681

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02879

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN(CCO)C

>  <Precursor_InChI>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
89.08406

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 O 20.7846 -2.25 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 1.299 1.5 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRR`bcUUUTuUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]_|_c}~@C\}uwpwO]_|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|_c|

>  <Molecule Name>
BTM02880

>  <Molecule Name 2>
BTM02880

>  <InChI>
InChI=1S/C24H44O8/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h17,19-22,24,26-28H,3-16H2,1-2H3,(H,29,30)

>  <InChiKey>
ILFVSJOUTZSULI-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCC(C)C)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O8

>  <Major_Isotope_Mass>
460.303618

>  <ALogP>
-4.6347

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02880

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDOFQFKRPWOURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC(C)C)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

>  <Precursor_InChIKey>
XDOFQFKRPWOURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2715

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.5 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 N 22.0836 0.0 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 O 20.7846 -2.25 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUVZijjjjjh@@ !B_`CW@h`BbGvH@gx@bGvH?Ha}b@JH_Xc|bGvH@ha}b@JHoX`BbGvH@ha}bOq~Op

>  <Molecule Name>
BTM02881

>  <Molecule Name 2>
BTM02881

>  <InChI>
InChI=1S/C20H39NO3/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(22)21-17-20(23)24/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24)

>  <InChiKey>
VTZPZBDHXNVTNH-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCC(C)C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H39NO3

>  <Major_Isotope_Mass>
341.292994

>  <ALogP>
-3.6691

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02881

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XDOFQFKRPWOURC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC(C)C)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

>  <Precursor_InChIKey>
XDOFQFKRPWOURC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2715

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 N 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -0.866 4.0 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O 0.0 4.5 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 11 16
M  V30 25 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`h@J@Qpr\ejwjSKLjs]mrkuhmPTETULtP@@ !B_`BH@m_|bKtwoWx@|Oq~wu\BM?rHo]]}|GwWoWx@bOq~w{x?_c?W?Gx@bKvHoP

>  <Molecule Name>
BTM02882

>  <Molecule Name 2>
BTM02882

>  <InChI>
InChI=1S/C13H13NO10/c15-6-7(16)9(11(20)21)23-13(8(6)17)24-12(22)5-3-1-2-4(14-5)10(18)19/h1-3,6-9,13,15-17H,(H,18,19)(H,20,21)

>  <InChiKey>
BEVJAPHLTLSSSB-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(=O)O)C=CC=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13NO10

>  <Major_Isotope_Mass>
343.053946

>  <ALogP>
-1.0384

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02882

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WJJMNDUMQPNECX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(=O)O)C=CC=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
WJJMNDUMQPNECX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0218

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aQP@BZ@aSoYEMDeMBeNRZ@HZf@@@ !B_c~H_]^}U?q~Os^}UwwW?Gx?_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM02883

>  <Molecule Name 2>
BTM02883

>  <InChI>
InChI=1S/C9H8N2O5/c12-7(13)4-10-8(14)5-2-1-3-6(11-5)9(15)16/h1-3H,4H2,(H,10,14)(H,12,13)(H,15,16)

>  <InChiKey>
VOUHRQZDAJHWSZ-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(=O)O)C=CC=C1C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8N2O5

>  <Major_Isotope_Mass>
224.043321

>  <ALogP>
-0.0728

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02883

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WJJMNDUMQPNECX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(=O)O)C=CC=C1C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)

>  <Precursor_InChIKey>
WJJMNDUMQPNECX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0218

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 1.5 0.0 0
M  V30 2 C 11.2583 1.0 0.0 0
M  V30 3 O 11.2583 0.0 0.0 0
M  V30 4 C 10.3923 1.5 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 10.3923 2.4999 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 O 11.2583 2.9999 0.0 0
M  V30 9 C 9.5262 3.0 0.0 0
M  V30 10 O 7.7942 1.0 0.0 0
M  V30 11 C 8.6602 2.5 0.0 0
M  V30 12 O 9.5262 4.0 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 7.7942 3.0 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 9.5262 0.0 0.0 0
M  V30 18 O 8.6602 -1.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 9.5262 -1.9999 0.0 0
M  V30 21 O 6.0621 0.9999 0.0 0
M  V30 22 O 5.1961 -0.5 0.0 0
M  V30 23 C 9.5262 -2.9999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 8.6602 -3.5 0.0 0
M  V30 26 C 10.3923 -3.4999 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -4.5 0.0 0
M  V30 29 C 11.2583 -2.9999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 3.4641 -1.5 0.0 0
M  V30 32 C 7.7942 -5.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 4.3301 -2.0 0.0 0
M  V30 35 C 7.7942 -6.0 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPM@@@DBNIMK@hbjlbfbTTrVfbrbrbRTVRQDTZjjjjZfjjjjj`@@ !BU?r~@M^}?c}W?C]}o`@wOWx?U?qW_Ha}u{u~Oxc|bGwWoXa}_c}~Ox`Bu{vH_Wx?u?rH?M^}u{vH_Wx@_c~H?H`Bu{vH_X`B

>  <Molecule Name>
BTM02884

>  <Molecule Name 2>
BTM02884

>  <InChI>
InChI=1S/C26H46O11/c1-5-9-11-16(7-3)14-34-19(27)13-18(25(33)35-15-17(8-4)12-10-6-2)36-26-22(30)20(28)21(29)23(37-26)24(31)32/h16-18,20-23,26,28-30H,5-15H2,1-4H3,(H,31,32)

>  <InChiKey>
KMVDDPOWQFTTBZ-UHFFFAOYSA-N

>  <SMILES>
CCC(COC(=O)CC(OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)OCC(CCCC)CC)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H46O11

>  <Major_Isotope_Mass>
534.304012

>  <ALogP>
-4.0101

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02884

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDVFAKWEMOAQQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(COC(=O)CC(O)C(=O)OCC(CCCC)CC)CCCC

>  <Precursor_InChI>
InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3

>  <Precursor_InChIKey>
ZDVFAKWEMOAQQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.2719

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 O 9.6423 0.9509 0.0 0
M  V30 3 O 11.1423 3.549 0.0 0
M  V30 4 O 11.6913 1.5 0.0 0
M  V30 5 O 9.0932 3.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 O 14.2894 0.0 0.0 0
M  V30 10 O 12.9903 -2.25 0.0 0
M  V30 11 C 10.3923 -2.2499 0.0 0
M  V30 12 C 14.2894 -2.9999 0.0 0
M  V30 13 O 11.6913 -2.9999 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 14.2894 -4.4999 0.0 0
M  V30 16 C 9.0932 -4.5 0.0 0
M  V30 17 C 15.5884 -5.25 0.0 0
M  V30 18 C 12.9903 -5.25 0.0 0
M  V30 19 C 7.7942 -5.25 0.0 0
M  V30 20 C 15.5884 -6.7499 0.0 0
M  V30 21 C 11.6913 -4.5 0.0 0
M  V30 22 C 7.7942 -6.75 0.0 0
M  V30 23 C 6.4951 -4.5 0.0 0
M  V30 24 C 16.8874 -7.4999 0.0 0
M  V30 25 C 6.4951 -7.5 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 16.8874 -8.9999 0.0 0
M  V30 28 C 6.4951 -9.0 0.0 0
M  V30 29 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkg@J@HHpPTcV@DYIH]EEeEeDdhldbmUMSUUUUU@@@ !BWrfUDH`B_c}~@M\Bb@I~@M]}bGwW@gx?b@KW_Xa}upI~Ox`BuwwW_Xa}_`CW@h`Bb@KW_Xa}bOp

>  <Molecule Name>
BTM02885

>  <Molecule Name 2>
BTM02885

>  <InChI>
InChI=1S/C20H38O8S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28-29(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

>  <InChiKey>
NGGSVWYSLQEGRR-UHFFFAOYSA-N

>  <SMILES>
CCC(COC(=O)CC(OS(O)(=O)=O)C(=O)OCC(CCCC)CC)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H38O8S

>  <Major_Isotope_Mass>
438.228739

>  <ALogP>
-2.4142

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02885

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDVFAKWEMOAQQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(COC(=O)CC(O)C(=O)OCC(CCCC)CC)CCCC

>  <Precursor_InChI>
InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3

>  <Precursor_InChIKey>
ZDVFAKWEMOAQQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.2719

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 N -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 N -4.3301 -2.9999 0.0 0
M  V30 23 O -6.0621 -1.9999 0.0 0
M  V30 24 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
faspH@IQjAANZlEjS\lvo\j~IRRmUUUPPQU@@@ !BupI~@M^}_c?W@m]}_`CW_Wx?upKW@m^}u{u~O}_|bKwWo]^}bOsW?M\Bu{wW?@

>  <Molecule Name>
BTM02886

>  <Molecule Name 2>
BTM02886

>  <InChI>
InChI=1S/C13H19N3O8/c1-22-10-4(14)3-5(11(16-10)23-2)15-12-8(19)6(17)7(18)9(24-12)13(20)21/h3,6-9,12,15,17-19H,14H2,1-2H3,(H,20,21)

>  <InChiKey>
QTSYLLZNSVMLCA-UHFFFAOYSA-N

>  <SMILES>
O(C1=NC(OC)=C(N)C=C1NC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19N3O8

>  <Major_Isotope_Mass>
345.117215

>  <ALogP>
-1.8435

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02886

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXBOXUNPNIJELB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=NC(OC)=C(N)C=C1N)C

>  <Precursor_InChI>
InChI=1S/C7H11N3O2/c1-11-6-4(8)3-5(9)7(10-6)12-2/h3H,8-9H2,1-2H3

>  <Precursor_InChIKey>
BXBOXUNPNIJELB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0851

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 1.5 0.0 0
M  V30 2 C 12.9903 1.0 0.0 0
M  V30 3 O 12.1243 1.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 13.8564 -0.5 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 12.2181 -1.3994 0.0 0
M  V30 11 O 10.3923 0.5 0.0 0
M  V30 12 C 11.2583 -1.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 O 15.5884 -0.5 0.0 0
M  V30 15 O 12.9903 -1.9999 0.0 0
M  V30 16 O 11.2583 -2.0 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 O 11.991 -1.6833 0.0 0
M  V30 19 C 10.3923 -1.4999 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 C 11.2583 -3.0 0.0 0
M  V30 22 C 8.6602 0.5 0.0 0
M  V30 23 C 9.5262 -1.0 0.0 0
M  V30 24 O 10.3923 -2.4999 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 C 10.3923 -3.5 0.0 0
M  V30 27 O 8.6602 1.5 0.0 0
M  V30 28 O 7.7942 0.0 0.0 0
M  V30 29 O 8.6602 -1.4999 0.0 0
M  V30 30 C 18.1865 0.0 0.0 0
M  V30 31 C 9.5262 -3.0 0.0 0
M  V30 32 C 19.0525 -0.5 0.0 0
M  V30 33 C 8.6602 -3.5 0.0 0
M  V30 34 C 19.9185 0.0 0.0 0
M  V30 35 C 7.7942 -3.0 0.0 0
M  V30 36 C 20.7846 -0.5 0.0 0
M  V30 37 C 6.9282 -3.5 0.0 0
M  V30 38 C 21.6506 0.0 0.0 0
M  V30 39 C 6.0621 -3.0 0.0 0
M  V30 40 C 22.5166 -0.5 0.0 0
M  V30 41 C 5.1961 -3.5 0.0 0
M  V30 42 C 23.3826 0.0 0.0 0
M  V30 43 C 4.3301 -3.0 0.0 0
M  V30 44 C 24.2487 -0.5 0.0 0
M  V30 45 C 3.4641 -3.5 0.0 0
M  V30 46 C 25.1147 0.0 0.0 0
M  V30 47 C 2.598 -3.0 0.0 0
M  V30 48 C 25.9807 -0.5 0.0 0
M  V30 49 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpK@@@DBECKGOHnemclbfdRRbbbTvTrRbrjRRRRRRRRRZZjjifjjjfjjjjjjj`@@ !BvkmXB_wSYDukc_tL_b]kToH@ztwdSWxXZxw}CEbv?b]dtozgZuKZ~FnMyDwdSVnMVKZkToxg?b]kTmkxZxuXmfmRvoakcUbvZuKZ~FnMVKYkTmkxZxuXmfmRvoakcUbv

>  <Molecule Name>
BTM02887

>  <Molecule Name 2>
BTM02887

>  <InChI>
InChI=1S/C36H64O13/c1-3-5-7-9-11-13-15-17-19-21-23-46-27(37)25-36(35(44)45,49-34-31(41)29(39)30(40)32(48-34)33(42)43)26-28(38)47-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,34,39-41H,3-26H2,1-2H3,(H,42,43)(H,44,45)

>  <InChiKey>
SNKGSCFDOBODPO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)C(=O)CC(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(OCCCCCCCCCCCC)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H64O13

>  <Major_Isotope_Mass>
704.434692

>  <ALogP>
-8.3765

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02887

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)C(=O)CC(O)(CC(OCCCCCCCCCCCC)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)

>  <Precursor_InChIKey>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.4026

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 2.25 0.0 0
M  V30 2 C 19.4855 1.5 0.0 0
M  V30 3 O 18.1865 2.25 0.0 0
M  V30 4 C 19.4855 0.0 0.0 0
M  V30 5 C 18.1865 3.7499 0.0 0
M  V30 6 O 18.1865 0.7499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 C 18.1865 -0.75 0.0 0
M  V30 9 O 16.8874 4.4999 0.0 0
M  V30 10 C 19.4855 4.5 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 18.1865 -2.25 0.0 0
M  V30 13 C 16.8874 6.0 0.0 0
M  V30 14 O 20.7846 3.75 0.0 0
M  V30 15 C 19.4855 6.0 0.0 0
M  V30 16 O 22.0836 1.5 0.0 0
M  V30 17 O 23.3826 -0.75 0.0 0
M  V30 18 O 19.4855 -3.0 0.0 0
M  V30 19 O 16.8874 -3.0 0.0 0
M  V30 20 C 15.5884 6.7499 0.0 0
M  V30 21 C 18.1865 6.75 0.0 0
M  V30 22 O 20.7846 6.75 0.0 0
M  V30 23 C 24.6817 0.0 0.0 0
M  V30 24 C 16.8874 -4.5 0.0 0
M  V30 25 O 14.2894 5.9999 0.0 0
M  V30 26 O 15.5884 8.2499 0.0 0
M  V30 27 O 18.1865 8.2499 0.0 0
M  V30 28 C 24.6817 1.4999 0.0 0
M  V30 29 C 15.5884 -5.25 0.0 0
M  V30 30 C 25.9807 2.2499 0.0 0
M  V30 31 C 15.5884 -6.75 0.0 0
M  V30 32 C 25.9807 3.7499 0.0 0
M  V30 33 C 14.2894 -7.5 0.0 0
M  V30 34 C 27.2798 4.4999 0.0 0
M  V30 35 C 14.2894 -9.0 0.0 0
M  V30 36 C 27.2798 5.9999 0.0 0
M  V30 37 C 12.9903 -9.75 0.0 0
M  V30 38 C 28.5788 6.7499 0.0 0
M  V30 39 C 12.9903 -11.25 0.0 0
M  V30 40 C 28.5788 8.2499 0.0 0
M  V30 41 C 11.6913 -12.0 0.0 0
M  V30 42 C 29.8778 8.9999 0.0 0
M  V30 43 C 11.6913 -13.5 0.0 0
M  V30 44 C 29.8778 10.4999 0.0 0
M  V30 45 C 10.3923 -14.25 0.0 0
M  V30 46 C 31.1769 11.2499 0.0 0
M  V30 47 C 10.3923 -15.75 0.0 0
M  V30 48 C 31.1769 12.7499 0.0 0
M  V30 49 C 9.0932 -16.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 15 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpK@@@DJAKO@hdjaielbbTbfRTTTTvrbrjRRRRRRRRR\JZjjjifjijjjjjjjj`@@ !B_e?HoU\}R@Ktny_|\{n~@L`}UswJstc|_e~H?Gy_epIsnr@i_dCHOT`}UswJsu\BR@KH@i_|HBeWO\kOepH`JU\}rl~W?B@iUswJsy\BHBeWO\kOe?p`JU\}rl~W@b@i

>  <Molecule Name>
BTM02888

>  <Molecule Name 2>
BTM02888

>  <InChI>
InChI=1S/C36H64O13/c1-3-5-7-9-11-13-15-17-19-21-23-46-27(37)25-36(45,26-28(38)47-24-22-20-18-16-14-12-10-8-6-4-2)35(44)49-34-31(41)29(39)30(40)32(48-34)33(42)43/h29-32,34,39-41,45H,3-26H2,1-2H3,(H,42,43)

>  <InChiKey>
IYCBOQYZGIULHR-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)C(=O)CC(O)(CC(OCCCCCCCCCCCC)=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H64O13

>  <Major_Isotope_Mass>
704.434692

>  <ALogP>
-8.534

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02888

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)C(=O)CC(O)(CC(OCCCCCCCCCCCC)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)

>  <Precursor_InChIKey>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.4026

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 1.5 0.0 0
M  V30 2 C 12.9903 1.0 0.0 0
M  V30 3 N 13.8564 1.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 13.8564 2.5 0.0 0
M  V30 6 O 12.1243 0.4999 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 14.7224 3.0 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 15.5884 2.5 0.0 0
M  V30 13 O 14.7224 4.0 0.0 0
M  V30 14 O 14.7224 1.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 O 10.3923 -0.5 0.0 0
M  V30 17 O 11.2583 1.0 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 C 10.3923 2.4999 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 C 9.5262 2.9999 0.0 0
M  V30 24 C 19.0525 -0.5 0.0 0
M  V30 25 C 9.5262 3.9999 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 8.6602 4.4999 0.0 0
M  V30 28 C 20.7846 -0.5 0.0 0
M  V30 29 C 8.6602 5.4999 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 C 7.7942 5.9999 0.0 0
M  V30 32 C 22.5166 -0.5 0.0 0
M  V30 33 C 7.7942 6.9999 0.0 0
M  V30 34 C 23.3826 0.0 0.0 0
M  V30 35 C 6.9282 7.4999 0.0 0
M  V30 36 C 24.2487 -0.5 0.0 0
M  V30 37 C 6.9282 8.4999 0.0 0
M  V30 38 C 25.1147 0.0 0.0 0
M  V30 39 C 6.0621 8.9999 0.0 0
M  V30 40 C 25.9807 -0.5 0.0 0
M  V30 41 C 6.0621 9.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiQXA@@D@JMCKGO@lbbTbrTTTnRRRRRRRRRRRZjjfYjjjjjjjj`@@ !BKyU{mBe_Ed@orkwW@Gy{mC}~@m\oeQY@oXb}u{wW@Gx?_`KWo]\@_c}~?M^}upA~OwxBu{wW@Gx?_`KWo]\@_c}~@m^}upA~OwxBu{wW@Gx

>  <Molecule Name>
BTM02889

>  <Molecule Name 2>
BTM02889

>  <InChI>
InChI=1S/C32H59NO8/c1-3-5-7-9-11-13-15-17-19-21-23-40-29(36)25-32(39,31(38)33-27-28(34)35)26-30(37)41-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-27H2,1-2H3,(H,33,38)(H,34,35)

>  <InChiKey>
YGFQRPYHPSOCFZ-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)C(=O)CC(O)(CC(OCCCCCCCCCCCC)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H59NO8

>  <Major_Isotope_Mass>
585.424068

>  <ALogP>
-7.5684

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02889

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)C(=O)CC(O)(CC(OCCCCCCCCCCCC)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C30H56O7/c1-3-5-7-9-11-13-15-17-19-21-23-36-27(31)25-30(35,29(33)34)26-28(32)37-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-26H2,1-2H3,(H,33,34)

>  <Precursor_InChIKey>
MUURADZHQSPGFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.4026

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 11.2583 0.0 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 O 10.3923 1.5 0.0 0
M  V30 8 O 8.6602 1.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 N 12.9903 0.0 0.0 0
M  V30 11 C 12.1243 -1.5 0.0 0
M  V30 12 C 8.6602 2.5 0.0 0
M  V30 13 O 7.7942 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 O 12.9903 -2.0 0.0 0
M  V30 17 N 11.2583 -2.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 O 13.8564 -1.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 11.2583 -3.0 0.0 0
M  V30 23 C 7.7942 4.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 C 10.3923 -3.5 0.0 0
M  V30 27 C 6.9282 4.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 16.4544 0.0 0.0 0
M  V30 30 O 9.5262 -3.0 0.0 0
M  V30 31 O 10.3923 -4.5 0.0 0
M  V30 32 C 6.9282 5.5 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 N 16.4544 1.0 0.0 0
M  V30 35 C 17.3205 -0.5 0.0 0
M  V30 36 C 6.0621 6.0 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 O 18.1865 0.0 0.0 0
M  V30 39 O 17.3205 -1.4999 0.0 0
M  V30 40 C 6.0621 7.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 5.1961 7.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec]\EH@I@hVNCKOLkgjVP@cIEDheLheEeLeddeDeBmDbmUSUSSTuUUMUTuU@@@ !B_`CW_]_|bOq~Owx@uwvH_]]}bGwW?Gx?bOq~Ox`B_c?W_Xa}bGwW_Xa}u?rH?Gx?_c?W_Xa}uwwW_Xa}u?rH?M_|_c?W_Xa}bGwW_]\Bb@KW_Xa}b@H

>  <Molecule Name>
BTM02890

>  <Molecule Name 2>
BTM02890

>  <InChI>
InChI=1S/C30H53N3O10S/c1-3-5-7-9-11-13-17-42-27(37)19-24(30(41)43-18-14-12-10-8-6-4-2)44-21-23(28(38)32-20-26(35)36)33-25(34)16-15-22(31)29(39)40/h22-24H,3-21,31H2,1-2H3,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
SRTGXXUDBNTKAN-UHFFFAOYSA-N

>  <SMILES>
C(C(CC(=O)OCCCCCCCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=O)OCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H53N3O10S

>  <Major_Isotope_Mass>
647.345166

>  <ALogP>
-6.3008

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02890

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVWTZAGVNBPXHU-NXVVXOECSA-N

>  <Precursor_SMILE>
C(/C=C\C(=O)OCCCCCCCC)(=O)OCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-

>  <Precursor_InChIKey>
TVWTZAGVNBPXHU-NXVVXOECSA-N

>  <Precursor_Major_Isotope_Mass>
340.2613

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 -3.0 0.0 0
M  V30 2 C 31.1769 -2.25 0.0 0
M  V30 3 O 31.1769 -0.75 0.0 0
M  V30 4 C 29.8778 -3.0 0.0 0
M  V30 5 O 28.5788 -2.25 0.0 0
M  V30 6 C 29.8778 -4.5 0.0 0
M  V30 7 C 27.2798 -3.0 0.0 0
M  V30 8 O 31.1769 -5.25 0.0 0
M  V30 9 C 28.5788 -5.25 0.0 0
M  V30 10 O 25.9807 -2.2499 0.0 0
M  V30 11 C 27.2798 -4.4999 0.0 0
M  V30 12 O 28.5788 -6.75 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 O 25.9807 -5.2499 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 24.6817 0.0 0.0 0
M  V30 17 O 28.5788 -0.75 0.0 0
M  V30 18 O 27.2798 1.5 0.0 0
M  V30 19 C 23.3826 -0.75 0.0 0
M  V30 20 C 28.5788 2.25 0.0 0
M  V30 21 O 22.0836 0.0 0.0 0
M  V30 22 O 23.3826 -2.2499 0.0 0
M  V30 23 C 28.5788 3.75 0.0 0
M  V30 24 C 22.0836 -2.9999 0.0 0
M  V30 25 C 29.8778 4.5 0.0 0
M  V30 26 C 22.0836 -4.4999 0.0 0
M  V30 27 C 29.8778 6.0 0.0 0
M  V30 28 C 20.7846 -5.2499 0.0 0
M  V30 29 C 31.1769 6.75 0.0 0
M  V30 30 C 20.7846 -6.7499 0.0 0
M  V30 31 C 31.1769 8.25 0.0 0
M  V30 32 C 19.4855 -7.4999 0.0 0
M  V30 33 C 32.4759 9.0 0.0 0
M  V30 34 C 19.4855 -8.9999 0.0 0
M  V30 35 C 32.4759 10.5 0.0 0
M  V30 36 C 18.1865 -9.7499 0.0 0
M  V30 37 C 33.7749 11.25 0.0 0
M  V30 38 C 18.1865 -11.2499 0.0 0
M  V30 39 C 33.7749 12.75 0.0 0
M  V30 40 C 16.8874 -11.9999 0.0 0
M  V30 41 C 35.074 13.5 0.0 0
M  V30 42 C 16.8874 -13.4999 0.0 0
M  V30 43 C 35.074 15.0 0.0 0
M  V30 44 C 15.5884 -14.2499 0.0 0
M  V30 45 C 36.373 15.75 0.0 0
M  V30 46 C 15.5884 -15.7499 0.0 0
M  V30 47 C 36.373 17.25 0.0 0
M  V30 48 C 14.2894 -16.4999 0.0 0
M  V30 49 C 37.6721 18.0 0.0 0
M  V30 50 C 14.2894 -17.9999 0.0 0
M  V30 51 C 37.6721 19.5 0.0 0
M  V30 52 C 12.9903 -18.7499 0.0 0
M  V30 53 C 38.9711 20.25 0.0 0
M  V30 54 C 36.373 20.25 0.0 0
M  V30 55 C 12.9903 -20.2499 0.0 0
M  V30 56 C 14.2894 -20.9999 0.0 0
M  V30 57 C 11.6913 -20.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 51 54
M  V30 54 1 52 55
M  V30 55 1 55 56
M  V30 56 1 55 57
M  V30 57 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiypM@@@DBNIMK@hbjlbfbTTrVfbrbrRRRRRRRRRRRRRRbLDTZjjjjZfjjjjjjjjjjjj@@@ !BOPa|bC~~?]\}bG}~oHb?OkwWOX`}B@HwO{z}upA~?C\?_opwo]^}upA~Ow{|M{wW@Gx?_`Hwo]\@_c}~?C^}upA~Ow{|M{wW@Gx?_`Hwo]\@_c}~?C^}upA~Ow{|M{wW@Gx?_`Hwo]\}B@A~?C]|b@

>  <Molecule Name>
BTM02891

>  <Molecule Name 2>
BTM02891

>  <InChI>
InChI=1S/C46H86O11/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-54-39(47)35-38(56-46-42(50)40(48)41(49)43(57-46)44(51)52)45(53)55-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,40-43,46,48-50H,5-35H2,1-4H3,(H,51,52)

>  <InChiKey>
KWLAVEMNTJJYLM-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCCOC(=O)C(OC1OC(C(O)=O)C(C(C1O)O)O)CC(=O)OCCCCCCCCCCCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H86O11

>  <Major_Isotope_Mass>
814.617014

>  <ALogP>
-8.2173

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02891

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGKOWIQVWAQWDS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCCOC(=O)C(O)CC(=O)OCCCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C40H78O5/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,41H,5-35H2,1-4H3

>  <Precursor_InChIKey>
HGKOWIQVWAQWDS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
638.5849

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 -2.0 0.0 0
M  V30 2 O 15.9544 -1.1339 0.0 0
M  V30 3 O 16.9544 -2.866 0.0 0
M  V30 4 O 17.3205 -1.4999 0.0 0
M  V30 5 O 15.5884 -2.5 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 O 18.1865 0.9999 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 16.4544 1.0 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 O 17.3205 1.5 0.0 0
M  V30 14 O 15.5884 1.5 0.0 0
M  V30 15 C 20.7846 -0.5 0.0 0
M  V30 16 C 15.5884 2.5 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 14.7224 3.0 0.0 0
M  V30 19 C 22.5166 -0.5 0.0 0
M  V30 20 C 14.7224 4.0 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 13.8564 4.5 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 13.8564 5.5 0.0 0
M  V30 25 C 25.1147 0.0 0.0 0
M  V30 26 C 12.9903 6.0 0.0 0
M  V30 27 C 25.9807 -0.5 0.0 0
M  V30 28 C 12.9903 7.0 0.0 0
M  V30 29 C 26.8467 0.0 0.0 0
M  V30 30 C 12.1243 7.5 0.0 0
M  V30 31 C 27.7128 -0.5 0.0 0
M  V30 32 C 12.1243 8.5 0.0 0
M  V30 33 C 28.5788 0.0 0.0 0
M  V30 34 C 11.2583 9.0 0.0 0
M  V30 35 C 29.4448 -0.5 0.0 0
M  V30 36 C 11.2583 10.0 0.0 0
M  V30 37 C 30.3108 0.0 0.0 0
M  V30 38 C 10.3923 10.5 0.0 0
M  V30 39 C 31.1769 -0.5 0.0 0
M  V30 40 C 10.3923 11.5 0.0 0
M  V30 41 C 32.0429 0.0 0.0 0
M  V30 42 C 9.5262 12.0 0.0 0
M  V30 43 C 32.9089 -0.5 0.0 0
M  V30 44 C 9.5262 13.0 0.0 0
M  V30 45 C 33.7749 0.0 0.0 0
M  V30 46 C 32.9089 -1.5 0.0 0
M  V30 47 C 8.6602 13.5 0.0 0
M  V30 48 C 7.7942 13.0 0.0 0
M  V30 49 C 8.6602 14.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehppAH@HDLBAICK@@cIIChhlhlddddddddddddddhcEjijZjjjjjjjjjjjhJJ@@ !BeR}_Eha}_`A~O}]}bGu~O}\Bb@KW_Wx@bGwW@h`BuwvH_]\Bb@KW_Xa}upJH@m]}bGwW@h`BuwvH_]\Bb@KW_Xa}upJH@m]}bGwW@h`BuwvH_]\Bb@KW_Wx@bGvH?Gx?

>  <Molecule Name>
BTM02892

>  <Molecule Name 2>
BTM02892

>  <InChI>
InChI=1S/C40H78O8S/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-46-39(41)35-38(48-49(43,44)45)40(42)47-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38H,5-35H2,1-4H3,(H,43,44,45)

>  <InChiKey>
XYIYQIKBOYVSEA-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCCOC(=O)C(OS(O)(=O)=O)CC(=O)OCCCCCCCCCCCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H78O8S

>  <Major_Isotope_Mass>
718.54174

>  <ALogP>
-6.6214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02892

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGKOWIQVWAQWDS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCCOC(=O)C(O)CC(=O)OCCCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C40H78O5/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-38,41H,5-35H2,1-4H3

>  <Precursor_InChIKey>
HGKOWIQVWAQWDS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
638.5849

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 1.5 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 7.7942 -2.25 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 N 1.299 0.0 0.0 0 CHG=1
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 2.049 1.299 0.0 0
M  V30 12 C 0.549 1.299 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.25 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.25 0.0 0
M  V30 20 O -1.299 -4.5 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.75 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}`HDA@P[vRuZJ\bbTQTbaTTrbBejZjjjjZ`@@ !B_`BH?M_|bKu~@M^}b@JHoXc|mGos^wx@bKvH?Gx?bOq~@Hb}bKwW?Hc|bOp

>  <Molecule Name>
BTM02893

>  <Molecule Name 2>
BTM02893

>  <InChI>
InChI=1S/C14H23NO8/c1-7(2)14(21)22-6-5-15(3,4)12-10(18)8(16)9(17)11(23-12)13(19)20/h8-12,16-18H,1,5-6H2,2-4H3/p+1

>  <InChiKey>
OSJGPYCBQQILOM-UHFFFAOYSA-O

>  <SMILES>
C(C(=C)C)(OCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24NO8

>  <Major_Isotope_Mass>
334.150192

>  <ALogP>
-2.1042

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02893

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKNCOURZONDCGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=C)C)(OCCN(C)C)=O

>  <Precursor_InChI>
InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3

>  <Precursor_InChIKey>
JKNCOURZONDCGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.1102

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 13.8564 -0.5 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -1.5 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooHJ@JZGMQkN[v{pAFRIJJIQSS[IIQJFZUUULsUUMUS@@@ !BuwvH_]\Bb@KW_Wx@bGu~@M\Bb@KW@gx?b@I~@M]}_`BH_]\BupJH@m]}uwu~@Ha}_c?W@h`B_c}~@M]}

>  <Molecule Name>
BTM02894

>  <Molecule Name 2>
BTM02894

>  <InChI>
InChI=1S/C18H32N4O8S/c1-11(18(29)30-7-6-22(2)3)9-31-10-13(16(26)20-8-15(24)25)21-14(23)5-4-12(19)17(27)28/h11-13H,4-10,19H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
VOKCUUMWIJSAJR-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C)(OCCN(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32N4O8S

>  <Major_Isotope_Mass>
464.194085

>  <ALogP>
-2.2098

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02894

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKNCOURZONDCGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=C)C)(OCCN(C)C)=O

>  <Precursor_InChI>
InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3

>  <Precursor_InChIKey>
JKNCOURZONDCGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.1102

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 Cl 5.1961 1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Aq@AZ\gIZ`bIQBSLjKMllyzLAAUUUSQ@@@ !BbKu~opc|bKtwOXb}B@KW_@c|Msw~_}\BM{u~@K]}_c?W?C\BBKtwoS^}

>  <Molecule Name>
BTM02895

>  <Molecule Name 2>
BTM02895

>  <InChI>
InChI=1S/C13H14Cl2O7/c14-6-2-1-5(7(15)3-6)4-21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13,16-18H,4H2,(H,19,20)

>  <InChiKey>
KYOGGJIVRGAJEP-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C=C(C=C1)Cl)Cl)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Cl2O7

>  <Major_Isotope_Mass>
352.011658

>  <ALogP>
0.9096

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02895

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBHODFSFBXJZNY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=C(C=C(C=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

>  <Precursor_InChIKey>
DBHODFSFBXJZNY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.9795

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 Cl 5.1961 1.5 0.0 0
M  V30 11 S 0.0 -0.5 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\BpAt{BHfHTHRYeWz[hBBiX@@ !B_`BH?M_|_`BH_Wx@upJH@m_|bGvt^?M{b@H

>  <Molecule Name>
BTM02896

>  <Molecule Name 2>
BTM02896

>  <InChI>
InChI=1S/C7H6Cl2O4S/c8-6-2-1-5(7(9)3-6)4-13-14(10,11)12/h1-3H,4H2,(H,10,11,12)

>  <InChiKey>
KQDPKTKLIRKFFY-UHFFFAOYSA-N

>  <SMILES>
C(C1=C(C=C(C=C1)Cl)Cl)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6Cl2O4S

>  <Major_Isotope_Mass>
255.936385

>  <ALogP>
2.5055

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02896

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBHODFSFBXJZNY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1=C(C=C(C=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

>  <Precursor_InChIKey>
DBHODFSFBXJZNY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.9795

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 Cl 4.3301 -1.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAq@BZ}dmV`bEQBSLroNw[KIASAAQUUUMD@@ !BbGvH@gx?_`BH_Xa}u{wW?Gx?_c~woWz@bGwW@hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM02897

>  <Molecule Name 2>
BTM02897

>  <InChI>
InChI=1S/C14H16Cl2O7/c1-4-3-6(8(16)5(2)7(4)15)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h3,9-12,14,17-19H,1-2H3,(H,20,21)

>  <InChiKey>
QVPFHOUAMSFQKC-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C(=C(C(=C1)C)Cl)C)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16Cl2O7

>  <Major_Isotope_Mass>
366.027308

>  <ALogP>
2.189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02897

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYOLBFFHPZOQGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C(=C(C(=C1)C)Cl)C)Cl

>  <Precursor_InChI>
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3

>  <Precursor_InChIKey>
IYOLBFFHPZOQGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9952

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 C 10.3923 8.25 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 O 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqq@KQWhJQsO\DPHHrJJJJUKQJJ[IJJVLe@QQUTsUSTp@@ !B@GxBbOsW@Gz}b@A~o]\BbOsW@Gx@_`JH@Gz}b@JHOw{|bKvH@Gz}b@JH@h`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM02898

>  <Molecule Name 2>
BTM02898

>  <InChI>
InChI=1S/C18H24ClN3O7S/c1-8-5-12(23)16(9(2)15(8)19)30-7-11(17(27)21-6-14(25)26)22-13(24)4-3-10(20)18(28)29/h5,10-11,23H,3-4,6-7,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
IYNXGXQIHUIMDC-UHFFFAOYSA-N

>  <SMILES>
C1(O)=C(C(=C(C(=C1)C)Cl)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24ClN3O7S

>  <Major_Isotope_Mass>
461.102349

>  <ALogP>
0.5096

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02898

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYOLBFFHPZOQGW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C(=C(C(=C1)C)Cl)C)Cl

>  <Precursor_InChI>
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3

>  <Precursor_InChIKey>
IYOLBFFHPZOQGW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9952

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 N -4.538 -2.9781 0.0 0
M  V30 22 C -5.9392 -2.1691 0.0 0
M  V30 23 C -5.5325 -3.0826 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fns`H@B`PSdmVBdwKMkwNjIR\uZuUUUA@UP`@@ !B_c~Ho]]}upI~ws]}bKwW_]\B_m~~Owx@uwvH@m\BbKu~@Gx@upK[UAg@tm@

>  <Molecule Name>
BTM02899

>  <Molecule Name 2>
BTM02899

>  <InChI>
InChI=1S/C14H15NO8/c16-7-3-5-1-2-15-6(5)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)

>  <InChiKey>
IAHCDPVIVIKDFJ-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C2NC=CC2=CC1O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15NO8

>  <Major_Isotope_Mass>
325.079766

>  <ALogP>
-0.0861

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02899

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGNZYJXNUURYCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C2NC=CC2=CC1O

>  <Precursor_InChI>
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H

>  <Precursor_InChIKey>
SGNZYJXNUURYCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0476

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.538 -2.9781 0.0 0
M  V30 22 N -5.9392 -2.1691 0.0 0
M  V30 23 C -5.5325 -3.0826 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fns`H@J`PSdmVBdwKMkwNjIR\uZuUUUA@Tq@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}BGpw_C]|M{uoIV|Zdq`

>  <Molecule Name>
BTM02900

>  <Molecule Name 2>
BTM02900

>  <InChI>
InChI=1S/C14H15NO8/c16-7-4-6-5(1-2-15-6)3-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-19H,(H,20,21)

>  <InChiKey>
XZNYVSJPPVWDMD-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C2NC=CC2=CC1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15NO8

>  <Major_Isotope_Mass>
325.079766

>  <ALogP>
-0.0861

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02900

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGNZYJXNUURYCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C2NC=CC2=CC1O

>  <Precursor_InChI>
InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H

>  <Precursor_InChIKey>
SGNZYJXNUURYCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0476

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 O 7.7942 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@h@@HIrVkNzOHiheELehTddeAJZjjjfjjf`@@ !BBKtH_Gx?M{vHO_y?BOr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}u?q~@C\}

>  <Molecule Name>
BTM02901

>  <Molecule Name 2>
BTM02901

>  <InChI>
InChI=1S/C15H24O10/c16-8(17)6-4-2-1-3-5-7-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h10-13,15,19-21H,1-7H2,(H,16,17)(H,22,23)

>  <InChiKey>
HICSXXFHYWVGDW-UHFFFAOYSA-N

>  <SMILES>
O=C(O)CCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O10

>  <Major_Isotope_Mass>
364.136947

>  <ALogP>
-3.6522

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02901

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1048

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 O 10.3923 -1.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 O 7.7942 0.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhaaP@B@PspTfumUUfjZjjX@@ !B_g~w__A}|Gsp_Wy?|Gsp__A||Owp_OA}|Gsp__A|_g|

>  <Molecule Name>
BTM02902

>  <Molecule Name 2>
BTM02902

>  <InChI>
InChI=1S/C11H19NO5/c13-9(12-8-11(16)17)6-4-2-1-3-5-7-10(14)15/h1-8H2,(H,12,13)(H,14,15)(H,16,17)

>  <InChiKey>
NNNCNQNFWRRQJL-UHFFFAOYSA-N

>  <SMILES>
O=C(O)CCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19NO5

>  <Major_Isotope_Mass>
245.126323

>  <ALogP>
-2.6866

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02902

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

>  <Precursor_InChIKey>
BDJRBEYXGGNYIS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.1048

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.25 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.25 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 0.75 0.0 0
M  V30 16 C -6.4952 0.0 0.0 0
M  V30 17 C -5.1961 -2.25 0.0 0
M  V30 18 C -5.1961 2.25 0.0 0
M  V30 19 C -7.7942 -0.75 0.0 0
M  V30 20 C -5.1961 3.75 0.0 0
M  V30 21 O -5.9461 5.049 0.0 0
M  V30 22 C -6.645 3.3617 0.0 0
M  V30 23 C -4.4461 5.049 0.0 0
M  V30 24 C -7.7057 4.4224 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkER[efuzwzqJZjjjjnjj@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_UToWqZH_WS{bGuJDGx?PBfH_P

>  <Molecule Name>
BTM02903

>  <Molecule Name 2>
BTM02903

>  <InChI>
InChI=1S/C16H26O8/c1-5-15(3,22)7-8-16(4,6-2)24-14-11(19)9(17)10(18)12(23-14)13(20)21/h9-12,14,17-19,22H,5-6H2,1-4H3,(H,20,21)

>  <InChiKey>
BKSLOBZIBIRYLA-UHFFFAOYSA-N

>  <SMILES>
CCC(C#CC(CC)(O)C)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O8

>  <Major_Isotope_Mass>
346.162768

>  <ALogP>
-2.1391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02903

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUYADIDKTLPDGG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC(C#CC(CC)(O)C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3

>  <Precursor_InChIKey>
NUYADIDKTLPDGG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1306

>  <Dataset Name>
Eurocosmetics_2251_2350_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -7.5 0.0 0
M  V30 2 C 5.1961 -6.5 0.0 0
M  V30 3 O 6.0621 -6.0 0.0 0
M  V30 4 C 4.3301 -6.0 0.0 0
M  V30 5 O 4.3301 -5.0 0.0 0
M  V30 6 C 3.4641 -6.5 0.0 0
M  V30 7 C 3.4641 -4.5 0.0 0
M  V30 8 O 3.4641 -7.5 0.0 0
M  V30 9 C 2.598 -6.0 0.0 0
M  V30 10 O 3.4641 -3.5 0.0 0
M  V30 11 C 2.598 -5.0 0.0 0
M  V30 12 O 1.732 -6.4999 0.0 0
M  V30 13 C 2.598 -3.0 0.0 0
M  V30 14 O 1.732 -4.5 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 C 0.866 -2.9999 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 C 0.866 -2.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasap@D`PSdmVR[efu{V{QJcejjjj@Hjh@@ !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`Bu?rHo[x@b@JH?Da}o`@H@ox?RGuH?P

>  <Molecule Name>
BTM02904

>  <Molecule Name 2>
BTM02904

>  <InChI>
InChI=1S/C16H23NO7/c1-3-17(4-2)9-6-5-7-10(8-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h5-8,11-14,16,18-20H,3-4H2,1-2H3,(H,21,22)

>  <InChiKey>
JZNVRICGJWFBLL-UHFFFAOYSA-N

>  <SMILES>
N(CC)(CC)C1=CC=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23NO7

>  <Major_Isotope_Mass>
341.147452

>  <ALogP>
0.6782

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02904

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAVOOWVINKGEHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CC)(CC)C1=CC=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3

>  <Precursor_InChIKey>
WAVOOWVINKGEHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -6.7499 0.0 0
M  V30 2 O 3.6961 -6.75 0.0 0
M  V30 3 O 6.6961 -6.7499 0.0 0
M  V30 4 O 5.1961 -5.2499 0.0 0
M  V30 5 O 5.1961 -8.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 C 2.598 -5.2499 0.0 0
M  V30 9 C 2.598 -2.25 0.0 0
M  V30 10 C 1.299 -4.4999 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 1.299 -3.0 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@EPQ``@cIIChdiieKRu@DUP@@ !B|watnHb}uwvH?Hb}_`BH?Hc|bGu~@H`B_c~H_Xa}

>  <Molecule Name>
BTM02905

>  <Molecule Name 2>
BTM02905

>  <InChI>
InChI=1S/C10H15NO4S/c1-3-11(4-2)9-6-5-7-10(8-9)15-16(12,13)14/h5-8H,3-4H2,1-2H3,(H,12,13,14)

>  <InChiKey>
GDLNHESVGSJENW-UHFFFAOYSA-N

>  <SMILES>
N(CC)(CC)C1=CC=CC(OS(O)(=O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO4S

>  <Major_Isotope_Mass>
245.072179

>  <ALogP>
2.0876

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02905

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WAVOOWVINKGEHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CC)(CC)C1=CC=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3

>  <Precursor_InChIKey>
WAVOOWVINKGEHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.8807 5.2424 0.0 0
M  V30 2 C 13.6239 4.5733 0.0 0
M  V30 3 O 14.5749 4.8823 0.0 0
M  V30 4 C 13.416 3.5951 0.0 0
M  V30 5 O 14.1591 2.926 0.0 0
M  V30 6 C 12.4649 3.2861 0.0 0
M  V30 7 C 13.9512 1.9478 0.0 0
M  V30 8 O 11.7218 3.9552 0.0 0
M  V30 9 C 12.257 2.308 0.0 0
M  V30 10 O 14.6944 1.2787 0.0 0
M  V30 11 C 13.0002 1.6388 0.0 0
M  V30 12 O 11.306 1.9989 0.0 0
M  V30 13 C 15.6454 1.5877 0.0 0
M  V30 14 O 12.7922 0.6607 0.0 0
M  V30 15 C 16.4544 0.9999 0.0 0
M  V30 16 C 15.9544 2.5388 0.0 0
M  V30 17 O 17.2634 1.5877 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.3666 3.3478 0.0 0
M  V30 20 C 16.9544 2.5388 0.0 0
M  V30 21 O 17.3205 -0.5 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 O 15.5884 -1.4999 0.0 0
M  V30 25 O 18.1865 0.9999 0.0 0
M  V30 26 C 19.0525 -0.5 0.0 0
M  V30 27 C 14.7224 -1.9999 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 13.8564 -1.4999 0.0 0
M  V30 30 C 14.7224 -2.9999 0.0 0
M  V30 31 C 20.7846 -0.5 0.0 0
M  V30 32 C 13.8564 -3.4999 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 C 13.8564 -4.4999 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 12.9903 -4.9999 0.0 0
M  V30 37 C 23.3826 0.0 0.0 0
M  V30 38 C 12.9903 -5.9999 0.0 0
M  V30 39 C 24.2487 -0.5 0.0 0
M  V30 40 C 12.1243 -6.4999 0.0 0
M  V30 41 C 25.1147 0.0 0.0 0
M  V30 42 C 12.1243 -7.4999 0.0 0
M  V30 43 C 25.9807 -0.5 0.0 0
M  V30 44 C 11.2583 -7.9999 0.0 0
M  V30 45 C 26.8467 0.0 0.0 0
M  V30 46 C 11.2583 -8.9999 0.0 0
M  V30 47 C 27.7128 -0.5 0.0 0
M  V30 48 C 10.3923 -9.4999 0.0 0
M  V30 49 C 28.5788 0.0 0.0 0
M  V30 50 C 10.3923 -10.4999 0.0 0
M  V30 51 C 29.4448 -0.5 0.0 0
M  V30 52 C 9.5262 -10.9999 0.0 0
M  V30 53 C 30.3108 0.0 0.0 0
M  V30 54 C 9.5262 -11.9999 0.0 0
M  V30 55 C 31.1769 -0.5 0.0 0
M  V30 56 C 8.6602 -12.4999 0.0 0
M  V30 57 C 32.0429 0.0 0.0 0
M  V30 58 C 31.1769 -1.4999 0.0 0
M  V30 59 C 8.6602 -13.4999 0.0 0
M  V30 60 C 9.5262 -13.9999 0.0 0
M  V30 61 C 7.7942 -13.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 55 57
M  V30 57 1 55 58
M  V30 58 1 56 59
M  V30 59 1 59 60
M  V30 60 1 59 61
M  V30 61 1 9 11
M  V30 62 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekwpK@@@DBNIMK@dbnaclbfbTTrVfbfaRbrbrRRRRRRRRRRRRbLDTBrZjjjjjjijZjjjjjjjjjjh@@ !BbGw~Oxc|o`AH_Pa|?c|H@gx@RGuH_]_|b@KQ`H~Mg|ZDUIf_RpPYpFBe[~jDUMmKF\A`iV?jIi~DUAg@XJUozhQTF\A`iV?jaEPYpFBe[~jDUAg@XJUozhQTF\A`iV?jaEPYpFBe[~jDUAg@XJUozhQTaEQ`iQg@

>  <Molecule Name>
BTM02906

>  <Molecule Name 2>
BTM02906

>  <InChI>
InChI=1S/C48H88O13/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(50)57-34-38(59-40(51)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)45-44(37(49)33-58-45)60-48-43(54)41(52)42(53)46(61-48)47(55)56/h35-38,41-46,48-49,52-54H,5-34H2,1-4H3,(H,55,56)

>  <InChiKey>
UYUFNABHEBLBBP-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC2OC(C(O)=O)C(C(C2O)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H88O13

>  <Major_Isotope_Mass>
872.622493

>  <ALogP>
-8.2654

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02906

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3

>  <Precursor_InChIKey>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
696.5904

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.4113 7.7065 0.0 0
M  V30 2 C 15.0046 6.7929 0.0 0
M  V30 3 O 14.01 6.6884 0.0 0
M  V30 4 C 15.5923 5.9839 0.0 0
M  V30 5 O 15.1856 5.0704 0.0 0
M  V30 6 C 16.5869 6.0884 0.0 0
M  V30 7 C 15.7734 4.2614 0.0 0
M  V30 8 O 16.9936 7.002 0.0 0
M  V30 9 C 17.1746 5.2794 0.0 0
M  V30 10 O 15.3666 3.3478 0.0 0
M  V30 11 C 16.7679 4.3659 0.0 0
M  V30 12 O 18.1692 5.384 0.0 0
M  V30 13 C 15.9544 2.5388 0.0 0
M  V30 14 O 17.3557 3.5569 0.0 0
M  V30 15 C 15.6454 1.5877 0.0 0
M  V30 16 C 16.9544 2.5388 0.0 0
M  V30 17 O 14.6944 1.2787 0.0 0
M  V30 18 C 16.4544 0.9999 0.0 0
M  V30 19 O 17.2634 1.5877 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 O 17.3205 -0.5 0.0 0
M  V30 22 C 15.5884 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 O 14.7224 0.0 0.0 0
M  V30 25 O 18.1865 0.9999 0.0 0
M  V30 26 C 19.0525 -0.5 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 19.9185 0.0 0.0 0
M  V30 29 O 13.8564 -1.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 20.7846 -0.5 0.0 0
M  V30 32 C 12.1243 -0.5 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 23.3826 0.0 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 24.2487 -0.5 0.0 0
M  V30 40 C 8.6602 -0.5 0.0 0
M  V30 41 C 25.1147 0.0 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 25.9807 -0.5 0.0 0
M  V30 44 C 6.9282 -0.5 0.0 0
M  V30 45 C 26.8467 0.0 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 27.7128 -0.5 0.0 0
M  V30 48 C 5.1961 -0.5 0.0 0
M  V30 49 C 28.5788 0.0 0.0 0
M  V30 50 C 4.3301 0.0 0.0 0
M  V30 51 C 29.4448 -0.5 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 30.3108 0.0 0.0 0
M  V30 54 C 2.598 0.0 0.0 0
M  V30 55 C 31.1769 -0.5 0.0 0
M  V30 56 C 1.732 -0.5 0.0 0
M  V30 57 C 32.0429 0.0 0.0 0
M  V30 58 C 31.1769 -1.4999 0.0 0
M  V30 59 C 0.866 0.0 0.0 0
M  V30 60 C 0.866 1.0 0.0 0
M  V30 61 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 55 57
M  V30 57 1 55 58
M  V30 58 1 56 59
M  V30 59 1 59 60
M  V30 60 1 59 61
M  V30 61 1 9 11
M  V30 62 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekwpK@@@DBNIMK@dbnaclbfbTTrVfbvbRbrbrRRRRRRRRRRRRbLDTbRZjjjjjjijZjjjjjjjjjjh@@ !BLPAOtacLTHtq`FcLS}HXsEAMLX@q@@x?FLpH_SoKTEJYWuJOUCme[t@fWqeTNvUoRpQ@Ie|YZfATNtlDPBY_FUP{RpQ@Ie|YUCmKAD@fWqeTNtlDPBY_FUP{RpQ@Ie|YUCmKAD@fWqeTNtlDPBY_FVi`UCm@IfUo

>  <Molecule Name>
BTM02907

>  <Molecule Name 2>
BTM02907

>  <InChI>
InChI=1S/C48H88O13/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(49)57-34-38(59-40(50)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)45-41(51)37(33-58-45)60-48-44(54)42(52)43(53)46(61-48)47(55)56/h35-38,41-46,48,51-54H,5-34H2,1-4H3,(H,55,56)

>  <InChiKey>
HXDMPYNNEJOPBX-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OC2OC(C(O)=O)C(C(C2O)O)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H88O13

>  <Major_Isotope_Mass>
872.622493

>  <ALogP>
-8.2654

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02907

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3

>  <Precursor_InChIKey>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
696.5904

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.9512 1.9478 0.0 0
M  V30 2 O 14.6203 2.691 0.0 0
M  V30 3 O 13.2821 1.2047 0.0 0
M  V30 4 O 14.6944 1.2787 0.0 0
M  V30 5 O 13.2081 2.617 0.0 0
M  V30 6 C 15.6454 1.5877 0.0 0
M  V30 7 C 16.4544 0.9999 0.0 0
M  V30 8 C 15.9544 2.5388 0.0 0
M  V30 9 O 17.2634 1.5877 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.3666 3.3478 0.0 0
M  V30 12 C 16.9544 2.5388 0.0 0
M  V30 13 O 17.3205 -0.5 0.0 0
M  V30 14 C 15.5884 -0.5 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 O 14.7224 0.0 0.0 0
M  V30 17 O 18.1865 0.9999 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 O 13.8564 -1.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 24.2487 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 26.8467 0.0 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 27.7128 -0.5 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 28.5788 0.0 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 29.4448 -0.5 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 30.3108 0.0 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 31.1769 -0.5 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 32.0429 0.0 0.0 0
M  V30 50 C 31.1769 -1.4999 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.866 1.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 51 52
M  V30 52 1 51 53
M  V30 53 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpEH@HDLBAECO@b`@cIIChhihThlhlddddddddddddhcAMEjjjjfijjjjjjjjjjj@@@ !BrFpdvuMgSQA?Cjm{_WCOTbX?Ta@?fWlkHFT_ZbX?FPA{JrAeGvixEBX?^rl`YQ}jIc}{JrAeGvhfOwlkHFT_ZbX?^rl`YQ}jIc}{JrAeGvhfOwlkHFT_ZbX?^rl`YQ}jIc|fOrAe^rl

>  <Molecule Name>
BTM02908

>  <Molecule Name 2>
BTM02908

>  <InChI>
InChI=1S/C42H80O10S/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)49-34-38(42-41(37(43)33-50-42)52-53(46,47)48)51-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43H,5-34H2,1-4H3,(H,46,47,48)

>  <InChiKey>
MXRFWNFMAVRYNF-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)OS(O)(=O)=O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H80O10S

>  <Major_Isotope_Mass>
776.54722

>  <ALogP>
-6.6695

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02908

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3

>  <Precursor_InChIKey>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
696.5904

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.7734 4.2614 0.0 0
M  V30 2 O 16.6869 3.8546 0.0 0
M  V30 3 O 14.8598 4.6681 0.0 0
M  V30 4 O 15.3666 3.3478 0.0 0
M  V30 5 O 16.1801 5.1749 0.0 0
M  V30 6 C 15.9544 2.5388 0.0 0
M  V30 7 C 15.6454 1.5877 0.0 0
M  V30 8 C 16.9544 2.5388 0.0 0
M  V30 9 O 14.6944 1.2787 0.0 0
M  V30 10 C 16.4544 0.9999 0.0 0
M  V30 11 O 17.2634 1.5877 0.0 0
M  V30 12 C 16.4544 0.0 0.0 0
M  V30 13 O 17.3205 -0.5 0.0 0
M  V30 14 C 15.5884 -0.5 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 O 14.7224 0.0 0.0 0
M  V30 17 O 18.1865 0.9999 0.0 0
M  V30 18 C 19.0525 -0.5 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 O 13.8564 -1.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 24.2487 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 26.8467 0.0 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 27.7128 -0.5 0.0 0
M  V30 40 C 5.1961 -0.5 0.0 0
M  V30 41 C 28.5788 0.0 0.0 0
M  V30 42 C 4.3301 0.0 0.0 0
M  V30 43 C 29.4448 -0.5 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 30.3108 0.0 0.0 0
M  V30 46 C 2.598 0.0 0.0 0
M  V30 47 C 31.1769 -0.5 0.0 0
M  V30 48 C 1.732 -0.5 0.0 0
M  V30 49 C 32.0429 0.0 0.0 0
M  V30 50 C 31.1769 -1.4999 0.0 0
M  V30 51 C 0.866 0.0 0.0 0
M  V30 52 C 0.866 1.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 51 52
M  V30 52 1 51 53
M  V30 53 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpEH@HDLBAECO@b`@cIIChhmhdhlhlddddddddddddhcIEEjjjjfijjjjjjjjjjj@@@ !BnY|?kmAMtPBNOxa}v|oPTie_Th}TNzUoPBY_FUP{iV}KAD@fWqgjXEP{RpQ@Ie|YUCmKAD@fWqeTNtlDPBY_FUP{RpQ@Ie|YUCmKAD@fWqeTNtlDPBY_FUP{RpQ@Ie|YzfATNt@fiV|

>  <Molecule Name>
BTM02909

>  <Molecule Name 2>
BTM02909

>  <InChI>
InChI=1S/C42H80O10S/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(43)49-34-38(42-41(45)37(33-50-42)52-53(46,47)48)51-40(44)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-42,45H,5-34H2,1-4H3,(H,46,47,48)

>  <InChiKey>
ISBIREVTPDVCJV-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OS(O)(=O)=O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H80O10S

>  <Major_Isotope_Mass>
776.54722

>  <ALogP>
-6.6695

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02909

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)OC(CCCCCCCCCCCCCCC(C)C)=O

>  <Precursor_InChI>
InChI=1S/C42H80O7/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-39(44)47-34-38(42-41(46)37(43)33-48-42)49-40(45)32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4/h35-38,41-43,46H,5-34H2,1-4H3

>  <Precursor_InChIKey>
ONJPCDHZCFGTSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
696.5904

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 O 3.4641 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 O -0.866 -2.9999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMKOHljnic`XTTfyYm_n{mYYmQEKgfjjjjjjjjjjj`@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@H`BbOrHoWx?b@I~@Ha}_c~H@gx@bKvH@ha}|@I~wxb}uwwp_W{_bOq~Oxb}_`@

>  <Molecule Name>
BTM02910

>  <Molecule Name 2>
BTM02910

>  <InChI>
InChI=1S/C18H32O17/c19-1-6-9(24)10(25)13(28)17(34-6)32-2-4(20)7(22)8(23)5(21)3-33-18-14(29)11(26)12(27)15(35-18)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
JEFUUTZBDFSSBX-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02910

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -3.4999 0.0 0
M  V30 2 C 7.7942 -3.0 0.0 0
M  V30 3 O 6.9282 -3.5 0.0 0
M  V30 4 C 7.7942 -1.9999 0.0 0
M  V30 5 O 6.9282 -1.4999 0.0 0
M  V30 6 C 8.6602 -1.4999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -1.9999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 9.5262 0.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 7.7942 0.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 O 6.0621 -2.0 0.0 0
M  V30 20 O 3.4641 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 O -0.866 -2.9999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dljnic`XT\bfbTTrVfbtLrTRbfRDTn^Zjjjjjjjjjjj@@@ !BoTa__`IH`Gx}rOrHWwxBRDA~O\b}r@IW@da@_kvW@e\BrE}~OTa@_`IW@la@_`KH@Gx}rOsHW{y|bCwHPOx}ROsH@e\

>  <Molecule Name>
BTM02911

>  <Molecule Name 2>
BTM02911

>  <InChI>
InChI=1S/C18H32O17/c19-1-5(34-18-14(29)11(26)12(27)15(35-18)16(30)31)8(23)7(22)4(21)3-32-17-13(28)10(25)9(24)6(2-20)33-17/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
WFPWVXBXTVLQFW-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02911

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 O 7.7942 2.9999 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.0621 3.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 4.3301 3.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 5.1961 -1.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 O 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 6.9282 -0.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 O -0.866 -2.9999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dbfnic`XTTfyYm^ynYYmQEKgfjjjjjjjjjjj`@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwwW?H`B_`CWoWx@bGu~O}_|b@KWo]_|m{u~`M\BbOrw?Gz@uwu~@M\B_c|

>  <Molecule Name>
BTM02912

>  <Molecule Name 2>
BTM02912

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)14(34-18-13(29)10(26)11(27)15(35-18)16(30)31)7(23)5(22)3-32-17-12(28)9(25)8(24)6(2-20)33-17/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
QJJWXPWAOZNOGL-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02912

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 -3.0 0.0 0
M  V30 2 C 0.0 -2.25 0.0 0
M  V30 3 O 0.0 -0.75 0.0 0
M  V30 4 C 1.299 -3.0 0.0 0
M  V30 5 O 2.598 -2.25 0.0 0
M  V30 6 C 1.299 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 0.0 -5.25 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 2.598 -6.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 O 3.8971 1.5 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 1.299 0.0 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 1.299 1.5 0.0 0
M  V30 26 O 2.598 2.25 0.0 0
M  V30 27 C 0.0 2.25 0.0 0
M  V30 28 C 2.598 3.7499 0.0 0
M  V30 29 O -1.299 1.5 0.0 0
M  V30 30 C 0.0 3.75 0.0 0
M  V30 31 C 1.299 4.5 0.0 0
M  V30 32 C 3.8971 4.5 0.0 0
M  V30 33 O -1.299 4.5 0.0 0
M  V30 34 O 1.299 6.0 0.0 0
M  V30 35 O 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dbfnic`XTTfyYm^yn}yYmQEKgfjjjjjjjjjjj`@@ !BUsvW?Oy_rGvWOWx?e?pAw|b}esuWOT`B?e?HoWy@R@I~Wy\BR@IWO\b}_dA~Wt`Bo`CHOTc|_e~H?L`}_dAHOT`BUpH

>  <Molecule Name>
BTM02913

>  <Molecule Name 2>
BTM02913

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)7(23)14(34-18-13(29)10(26)11(27)15(35-18)16(30)31)5(22)3-32-17-12(28)9(25)8(24)6(2-20)33-17/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
WLFBUBOJEZSIPZ-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02913

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 O 5.1961 4.5 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 O 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 O 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 5.1961 -1.5 0.0 0
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 6.0621 -2.0 0.0 0
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 6.0621 -3.0 0.0 0
M  V30 26 C 6.9282 -1.5 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 28 C 6.9282 -3.5 0.0 0
M  V30 29 O 6.9282 -0.5 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 6.9282 -4.5 0.0 0
M  V30 33 O 8.6602 -1.5 0.0 0
M  V30 34 O 8.6602 -3.5 0.0 0
M  V30 35 O 7.7942 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 9 11
M  V30 36 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dlfaec`XTTfyYm^yyym[mQEKgfjjjjjjjjjjj`@@ !BR@KHo[y@e?sH`gx@rGt~`I\BrHIH`e\}odBW@gy_Usu~PE\}R@JW@gy_Usu~PM^}JKvW@oy_R@K~Orb}UswH__y_e?p

>  <Molecule Name>
BTM02914

>  <Molecule Name 2>
BTM02914

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)7(22)9(24)6(3-32-17-13(28)10(25)8(23)5(2-20)33-17)34-18-14(29)11(26)12(27)15(35-18)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
VMJLROVATJQXGH-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02914

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 1.5 0.0 0
M  V30 2 C 11.2583 1.0 0.0 0
M  V30 3 O 11.2583 0.0 0.0 0
M  V30 4 C 10.3923 1.5 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 10.3923 2.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 O 11.2583 3.0 0.0 0
M  V30 9 C 9.5262 3.0 0.0 0
M  V30 10 O 7.7942 1.0 0.0 0
M  V30 11 C 8.6602 2.5 0.0 0
M  V30 12 O 9.5262 4.0 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 7.7942 3.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 -0.4999 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 O 6.0621 0.0 0.0 0
M  V30 19 O 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -1.4999 0.0 0
M  V30 21 C 7.7942 -2.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 O 9.5262 -1.9999 0.0 0
M  V30 24 C 7.7942 -3.0 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 8.6602 -3.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 2.598 1.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@hdfiecg`T\bfbTTrVfbbVRrafffDTrJZjjjjjjjjjjj@@@ !B_`@w_@a|BKu~@OA|MpHHoHb}_`A~@Gx?BGrHoW^}?g|H@c]|_k|wOXa}M{u~Op`BbKv~@Ha}?c|H@kx@bGw~Op`BbGt

>  <Molecule Name>
BTM02915

>  <Molecule Name 2>
BTM02915

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)7(23)8(24)5(22)3-32-18-15(11(27)9(25)6(2-20)33-18)35-17-13(29)10(26)12(28)14(34-17)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
AVQKDVZSKIICGV-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C1OCC(O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02915

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -3.5 0.0 0
M  V30 2 C 11.2583 -3.0 0.0 0
M  V30 3 O 10.3923 -3.5 0.0 0
M  V30 4 C 11.2583 -2.0 0.0 0
M  V30 5 O 10.3923 -1.5 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 12.9903 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 11.2583 0.9999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 8.6602 -1.5 0.0 0
M  V30 17 O 7.7942 0.9999 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 O 9.5262 -2.0 0.0 0
M  V30 20 C 7.7942 -2.0 0.0 0
M  V30 21 O 6.9282 -1.5 0.0 0
M  V30 22 O 6.0621 0.0 0.0 0
M  V30 23 C 7.7942 -3.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 O 8.6602 -3.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 2.598 1.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dbjaecg`TTfyYm^yn}^{nqELbfjjjjjjjjjjj`@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_d@H?G{_odCHoU\}rKtAOt`B?e?H_\b}R@J~PLa}?e}H@ky@rGw~Wt`BrGt

>  <Molecule Name>
BTM02916

>  <Molecule Name 2>
BTM02916

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)7(23)8(24)5(22)3-32-17-13(29)14(9(25)6(2-20)33-17)34-18-12(28)10(26)11(27)15(35-18)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
TXWWICMRGXYJNJ-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02916

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 1.4999 0.0 0
M  V30 2 C 11.2583 1.0 0.0 0
M  V30 3 O 10.3923 1.4999 0.0 0
M  V30 4 C 11.2583 0.0 0.0 0
M  V30 5 O 10.3923 -0.5 0.0 0
M  V30 6 C 12.1243 -0.4999 0.0 0
M  V30 7 C 10.3923 -1.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -1.4999 0.0 0
M  V30 10 O 9.5262 -2.0 0.0 0
M  V30 11 C 11.2583 -2.0 0.0 0
M  V30 12 O 12.9903 -1.9999 0.0 0
M  V30 13 C 8.6602 -1.5 0.0 0
M  V30 14 O 11.2583 -2.9999 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 7.7942 -2.0 0.0 0
M  V30 17 O 9.5262 0.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 O 6.9282 -1.5 0.0 0
M  V30 20 C 7.7942 -3.0 0.0 0
M  V30 21 O 7.7942 0.9999 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 O 8.6602 -3.5 0.0 0
M  V30 24 O 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 2.598 1.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMK@dbfnecg`TTfyYm^ynV{nqEDjfjjjjjjjjjjj`@@ !BWwz}e{wH?Lb__kvHOY^}r@KHgwy__dA~o\`BRHJWO\`@?dC~oY\BrHJW@e]@?osHPOzBU?sHwTa@?hIW?Lc]RDC~?L`

>  <Molecule Name>
BTM02917

>  <Molecule Name 2>
BTM02917

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(21)7(23)8(24)5(22)3-32-17-13(29)11(27)14(6(2-20)33-17)34-18-12(28)9(25)10(26)15(35-18)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
AIXHYLYQBVJJFO-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02917

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 2.9999 0.0 0
M  V30 2 C 12.1243 2.5 0.0 0
M  V30 3 O 11.2583 3.0 0.0 0
M  V30 4 C 12.1243 1.4999 0.0 0
M  V30 5 O 11.2583 0.9999 0.0 0
M  V30 6 C 12.9903 0.9999 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 13.8564 1.4999 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 O 10.3923 -0.5 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 O 13.8564 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 O 7.7942 0.0 0.0 0
M  V30 17 C 8.6602 -1.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 O 9.5262 -2.0 0.0 0
M  V30 20 C 7.7942 -2.0 0.0 0
M  V30 21 O 6.0621 0.0 0.0 0
M  V30 22 C 6.9282 -1.5 0.0 0
M  V30 23 O 7.7942 -3.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 2.598 1.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPH`@@DBNIMKODbfaecg`TTfyYm_efu~{nqELjfjjjjjjjjjjj`@@ !BOwz}u{vH@hc__kwpo]]}bOrHwwx?_`A~_Xc|b@A~oTa|BC}~?H`@?kuHoXc|ROrH@O{|u?qHoX`@?`KW?Db}b@C~?D`

>  <Molecule Name>
BTM02918

>  <Molecule Name 2>
BTM02918

>  <InChI>
InChI=1S/C18H32O17/c19-1-4(20)7(22)8(23)5(21)2-32-17-13(28)10(25)9(24)6(34-17)3-33-18-14(29)11(26)12(27)15(35-18)16(30)31/h4-15,17-29H,1-3H2,(H,30,31)

>  <InChiKey>
WQISUGLJBNFGLT-UHFFFAOYSA-N

>  <SMILES>
O1C(COC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32O17

>  <Major_Isotope_Mass>
520.16395

>  <ALogP>
-6.3318

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02918

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{@z@HHpSdmV}Dhyk@DYIH\iiiidheELeUjuUUUUUUUP@@ !B]Oos^}_|b@KWo]_|_`CWoWx?u?q~@M^}_c?W?M^}u?rw_Wz@u?rH?K_|_hCW_Wx@upI~Op

>  <Molecule Name>
BTM02919

>  <Molecule Name 2>
BTM02919

>  <InChI>
InChI=1S/C12H24O14S/c13-1-6-9(18)10(19)11(20)12(26-6)24-2-4(14)7(16)8(17)5(15)3-25-27(21,22)23/h4-20H,1-3H2,(H,21,22,23)

>  <InChiKey>
YGILBVBGKNNTFV-UHFFFAOYSA-N

>  <SMILES>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O14S

>  <Major_Isotope_Mass>
424.088676

>  <ALogP>
-4.7359

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02919

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 O 7.7942 0.0 0.0 0
M  V30 9 C 8.6602 -1.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 O 9.5262 -2.0 0.0 0
M  V30 12 C 7.7942 -2.0 0.0 0
M  V30 13 O 6.0621 0.0 0.0 0
M  V30 14 C 6.9282 -1.5 0.0 0
M  V30 15 O 7.7942 -3.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 O 6.0621 -1.9999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 O 3.4641 -1.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 O 2.598 1.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{@z@HHpSbcNBdkQk@DYIH\heELemMMMMjruUUUUUUUP@@ !BPA[JK}]}_`A~O}]}u?q~w{^}bKwW_]_|_m}~O}^}uwwW?Gx@u{u~O}_|_`CWoWx?u?sWoP

>  <Molecule Name>
BTM02920

>  <Molecule Name 2>
BTM02920

>  <InChI>
InChI=1S/C12H24O14S/c13-1-4(14)7(16)8(17)5(15)2-24-12-11(20)10(19)9(18)6(26-12)3-25-27(21,22)23/h4-20H,1-3H2,(H,21,22,23)

>  <InChiKey>
DCUBKQBIFHCNQJ-UHFFFAOYSA-N

>  <SMILES>
O1C(COS(O)(=O)=O)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H24O14S

>  <Major_Isotope_Mass>
424.088676

>  <ALogP>
-4.7359

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02920

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
169753

>  <Precursor_SMILE>
O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2

>  <Precursor_InChIKey>
SERLAGPUMNYUCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.1318

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqap@O@PSdmVR[efu}Dijjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Mst

>  <Molecule Name>
BTM02921

>  <Molecule Name 2>
BTM02921

>  <InChI>
InChI=1S/C9H17NO7/c1-10-2-3-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9-13H,2-3H2,1H3,(H,14,15)

>  <InChiKey>
AWTVJLSLGFAHGH-UHFFFAOYSA-N

>  <SMILES>
C(COC1OC(C(O)=O)C(C(C1O)O)O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO7

>  <Major_Isotope_Mass>
251.100502

>  <ALogP>
-2.3999

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02921

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OPKOKAMJFNKNAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)NC

>  <Precursor_InChI>
InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

>  <Precursor_InChIKey>
OPKOKAMJFNKNAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
75.06841

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFB`NaLH@cIICdejj@@ !BaK_[mpAlOvp@XpAl@FL@[@

>  <Molecule Name>
BTM02922

>  <Molecule Name 2>
BTM02922

>  <InChI>
InChI=1S/C3H9NO4S/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)

>  <InChiKey>
QIFDCILTTXPUSC-UHFFFAOYSA-N

>  <SMILES>
C(COS(O)(=O)=O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H9NO4S

>  <Major_Isotope_Mass>
155.025229

>  <ALogP>
-0.804

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02922

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OPKOKAMJFNKNAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)NC

>  <Precursor_InChI>
InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

>  <Precursor_InChIKey>
OPKOKAMJFNKNAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
75.06841

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 N 5.1961 -1.4999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuPJ@FBiqUhirT@QdbRbfLRbfTS`uSMUUTu@@@ !B_`CW_Xc|_c~HoWx@bKwW_Xc|bGu~@Hc|u?rH@ha}_`A~@Gx?b@JH?@

>  <Molecule Name>
BTM02923

>  <Molecule Name 2>
BTM02923

>  <InChI>
InChI=1S/C10H16N2O8S/c11-3(13)1-21-2-4(14)12-9-7(17)5(15)6(16)8(20-9)10(18)19/h5-9,15-17H,1-2H2,(H2,11,13)(H,12,14)(H,18,19)

>  <InChiKey>
YDIOMBIDQUHEGU-UHFFFAOYSA-N

>  <SMILES>
S(CC(=O)N)CC(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16N2O8S

>  <Major_Isotope_Mass>
324.062736

>  <ALogP>
-3.0335

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02923

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQNFZEVUCSXNTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CC(=O)N)CC(=O)N

>  <Precursor_InChI>
InChI=1S/C4H8N2O2S/c5-3(7)1-9-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)

>  <Precursor_InChIKey>
KQNFZEVUCSXNTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0306

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.5 0.0 0
M  V30 8 N 4.3301 1.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deeDbNea@HBTjWfjif@@ !B|Grw_Gy?|Ovw?_A|_g}~_{]|

>  <Molecule Name>
BTM02924

>  <Molecule Name 2>
BTM02924

>  <InChI>
InChI=1S/C5H10N2O2S/c1-10(2-4(6)8)3-5(7)9/h2-3H2,1H3,(H3-,6,7,8,9)/p+1

>  <InChiKey>
KDMAGDVJRHXHKB-UHFFFAOYSA-O

>  <SMILES>
[S+](CC(=O)N)(CC(=O)N)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H11N2O2S

>  <Major_Isotope_Mass>
163.054124

>  <ALogP>
-1.5709

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02924

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQNFZEVUCSXNTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CC(=O)N)CC(=O)N

>  <Precursor_InChI>
InChI=1S/C4H8N2O2S/c5-3(7)1-9-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)

>  <Precursor_InChIKey>
KQNFZEVUCSXNTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
148.0306

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 N 0.0 -0.5 0.0 0
M  V30 22 C -0.9135 -0.0932 0.0 0
M  V30 23 C -0.1045 -1.4945 0.0 0
M  V30 24 N -1.5826 -0.8364 0.0 0
M  V30 25 C -1.1214 0.8848 0.0 0
M  V30 26 C -1.0826 -1.7024 0.0 0
M  V30 27 C -0.3783 1.554 0.0 0
M  V30 28 C -0.5862 2.5321 0.0 0
M  V30 29 C 0.1569 3.2012 0.0 0
M  V30 30 C -0.0509 4.1794 0.0 0
M  V30 31 C 0.6921 4.8485 0.0 0
M  V30 32 C 0.4842 5.8267 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XTI@@Bn`DBNIMKGHlbfbTTrVaRRTTVrRPbgTsUUUTuUTuUUP@@ !BCk~PcZ]Ss}HNO~]SdHvgt|}RCc|Nov]SiuNNo|}RYuOOTf]SsuIgT~?j_g}SizT`{zW_qjT`w|ZeHM?FiR@

>  <Molecule Name>
BTM02925

>  <Molecule Name 2>
BTM02925

>  <InChI>
InChI=1S/C21H36N2O9/c1-2-3-4-5-6-7-14-22-9-10-23(14)11-13-30-12-8-15(24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h16-19,21,25-27H,2-13H2,1H3,(H,28,29)

>  <InChiKey>
YTVVPUILGVKBHO-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCOCCN1C(=NCC1)CCCCCCC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H36N2O9

>  <Major_Isotope_Mass>
460.242081

>  <ALogP>
-4.158

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02925

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWOOKWLIWHVLTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCOCCN1C(=NCC1)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-14-16-9-10-17(14)11-13-20-12-8-15(18)19/h2-13H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
MWOOKWLIWHVLTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2099

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 O 5.1961 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 N 0.0 -0.5 0.0 0
M  V30 14 C -0.9135 -0.0932 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0
M  V30 16 N -1.5826 -0.8364 0.0 0
M  V30 17 C -1.1214 0.8848 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C -0.3783 1.554 0.0 0
M  V30 20 C -0.5862 2.5321 0.0 0
M  V30 21 C 0.1569 3.2012 0.0 0
M  V30 22 C -0.0509 4.1794 0.0 0
M  V30 23 C 0.6921 4.8485 0.0 0
M  V30 24 C 0.4842 5.8267 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facpP@BF|ACIIMkZjsOjohmTuUTuUU@@@ !BDq`?tUIP@HyRTALX@HyRT@BNTe@@ceIPpLY}B@x@ALmTaFCjALm`z`SKXNhDrp

>  <Molecule Name>
BTM02926

>  <Molecule Name 2>
BTM02926

>  <InChI>
InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-15-18-9-10-20(15)11-13-24-12-8-16(21)19-14-17(22)23/h2-14H2,1H3,(H,19,21)(H,22,23)

>  <InChiKey>
PDWIEDQUMGGJOQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCOCCN1C(=NCC1)CCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N3O4

>  <Major_Isotope_Mass>
341.231456

>  <ALogP>
-3.1924

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02926

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWOOKWLIWHVLTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCOCCN1C(=NCC1)CCCCCCC

>  <Precursor_InChI>
InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-14-16-9-10-17(14)11-13-20-12-8-15(18)19/h2-13H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
MWOOKWLIWHVLTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2099

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 6.9282 1.4999 0.0 0
M  V30 16 O 4.3301 3.0 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 6.9282 2.4999 0.0 0
M  V30 22 O 6.0621 3.9999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O 7.7942 0.0 0.0 0
M  V30 25 O 8.6602 1.4999 0.0 0
M  V30 26 O 7.7942 2.9999 0.0 0
M  V30 27 C 0.4999 -1.366 0.0 0
M  V30 28 C -0.866 -0.9999 0.0 0
M  V30 29 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 7 9
M  V30 30 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko`H@D@Iku^cfdsJrwls[stpPRmTsUUUUSUU@@@ !BU{u~wu_|RKuWoU^}R@IW@gy_U?q~@L`}U{wH?Ky_bOq~Wu\B_dCHOT`}U{uW@lc|r@I~WyVPgrd

>  <Molecule Name>
BTM02927

>  <Molecule Name 2>
BTM02927

>  <InChI>
InChI=1S/C20H31NO8/c1-10-6-12(7-11(2)9-20(3,4)5)21(13(22)8-10)29-19-16(25)14(23)15(24)17(28-19)18(26)27/h6,8,11,14-17,19,23-25H,7,9H2,1-5H3,(H,26,27)

>  <InChiKey>
HOSQOXRZMPUDCP-UHFFFAOYSA-N

>  <SMILES>
CC(CC1=CC(=CC(=O)N1OC2OC(C(O)C(O)C2O)C(O)=O)C)CC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31NO8

>  <Major_Isotope_Mass>
413.204967

>  <ALogP>
1.8124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02927

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIQJEQLSYJSNDS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC1=CC(=CC(=O)N1O)C)CC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3

>  <Precursor_InChIKey>
OIQJEQLSYJSNDS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.1728

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.7499 0.0 0
M  V30 2 N 1.299 0.0 0.0 0 CHG=1
M  V30 3 O 1.299 1.4999 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 O -1.299 1.5 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 N -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 N -1.299 -4.4999 0.0 0 CHG=1
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 O -2.598 -5.2499 0.0 0
M  V30 17 O 0.0 -5.2499 0.0 0 CHG=-1
M  V30 18 C -5.1961 2.25 0.0 0
M  V30 19 O -1.299 4.5 0.0 0
M  V30 20 C -3.8971 4.5 0.0 0
M  V30 21 C -6.4951 1.5 0.0 0
M  V30 22 C -5.1961 3.75 0.0 0
M  V30 23 O -3.8971 6.0 0.0 0
M  V30 24 O -6.4951 0.0 0.0 0
M  V30 25 O -7.7942 2.25 0.0 0
M  V30 26 O -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{qhAHJLACK^BeoQsaJNMH^rJZJIJIPqJFYQBufkPPTUMUTtP@@ !Bu{u~O}_|u{u~@Gx?u?sW?M^}u{u~@Gx@M?s~w}_|bOsWoTa}mwuW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM02928

>  <Molecule Name 2>
BTM02928

>  <InChI>
InChI=1S/C12H13N3O11/c13-4-1-3(14(21)22)2-5(15(23)24)9(4)25-12-8(18)6(16)7(17)10(26-12)11(19)20/h1-2,6-8,10,12,16-18H,13H2,(H,19,20)

>  <InChiKey>
HVKRJMQNXKTOLH-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC(=CC(N)=C1OC2OC(C(O)C(O)C2O)C(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13N3O11

>  <Major_Isotope_Mass>
375.055008

>  <ALogP>
0.2414

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02928

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC(=CC(N)=C1O)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

>  <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.0229

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 N -0.866 -2.9999 0.0 0 CHG=1
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -1.732 -3.4999 0.0 0
M  V30 15 O 0.0 -3.4999 0.0 0 CHG=-1
M  V30 16 O -4.3301 0.0 0.0 0
M  V30 17 C -3.4641 -1.4999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 O -6.0621 1.0 0.0 0
M  V30 25 O -6.9282 -0.4999 0.0 0
M  V30 26 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{qhAHRtACKN|eoQsaJNuKnrJZJKQKQPjJYQBUfkPPQSUUTtP@@ !Bu{u~O}_|u{u~@Gx?u?sW?M^}_`A~@M_|bOsW?Gx@u{wW?Gx?u?q~@M^}u{vH?M_|u?p

>  <Molecule Name>
BTM02929

>  <Molecule Name 2>
BTM02929

>  <InChI>
InChI=1S/C12H13N3O11/c16-6-4(1-3(14(22)23)2-5(6)15(24)25)13-11-9(19)7(17)8(18)10(26-11)12(20)21/h1-2,7-11,13,16-19H,(H,20,21)

>  <InChiKey>
RCYSZSHQFHQDNQ-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC(=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C1O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13N3O11

>  <Major_Isotope_Mass>
375.055008

>  <ALogP>
0.5457

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02929

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC(=CC(N)=C1O)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

>  <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.0229

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 N -0.866 1.0 0.0 0 CHG=1
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 N 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 O 0.0 1.5 0.0 0
M  V30 14 O -1.732 1.5 0.0 0 CHG=-1
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 N -2.598 -1.9999 0.0 0 CHG=1
M  V30 17 O -3.4641 -1.4999 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdipJAAJ}AFBFlFH@`Tv{tq{IIChhhhfiiruADLS@@@ !BraA@JWx?u?rH_Wx?bOsW_Xb}_`BHoWx?u?rH?Ha}bOq~Op

>  <Molecule Name>
BTM02930

>  <Molecule Name 2>
BTM02930

>  <InChI>
InChI=1S/C6H5N3O8S/c7-4-1-3(8(10)11)2-5(9(12)13)6(4)17-18(14,15)16/h1-2H,7H2,(H,14,15,16)

>  <InChiKey>
TWVPKSMGKKFLDG-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC(=CC(N)=C1OS(O)(=O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H5N3O8S

>  <Major_Isotope_Mass>
278.979735

>  <ALogP>
1.6508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02930

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC(=CC(N)=C1O)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

>  <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.0229

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 N 3.4641 2.5 0.0 0 CHG=1
M  V30 3 O 2.598 3.0 0.0 0 CHG=-1
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 O 1.732 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0 CHG=-1
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqppAHRtACKN}BT]jW\dwL|oLISPPQSL@@@ !Bb@I~@Hb}b@I~Owx@bGvH_Xc|_c}~Oxb}bKwWoWx?b@H

>  <Molecule Name>
BTM02931

>  <Molecule Name 2>
BTM02931

>  <InChI>
InChI=1S/C8H7N3O6/c1-4(12)9-6-2-5(10(14)15)3-7(8(6)13)11(16)17/h2-3,13H,1H3,(H,9,12)

>  <InChiKey>
RMWYWQJCJOEMTR-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC(=CC(NC(=O)C)=C1O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7N3O6

>  <Major_Isotope_Mass>
241.033485

>  <ALogP>
2.0142

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02931

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC(=CC(N)=C1O)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2

>  <Precursor_InChIKey>
QXYMVUZOGFVPGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
199.0229

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 N 14.7224 0.0 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 14.7224 1.0 0.0 0
M  V30 19 O 13.8564 -1.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 15.5884 1.5 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 O 15.5884 2.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.866 1.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVXI@@O@DBNIMKDfdfyYm_YgWUUUUaEFjjjjjZjjjjjj@@@ !BBKtH?Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}bKwW_C\}uwpwO]]|MswW?C\}uwpwO]]|MswW?C\}_`@

>  <Molecule Name>
BTM02932

>  <Molecule Name 2>
BTM02932

>  <InChI>
InChI=1S/C28H53NO9/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(31)29(17-19-30)18-20-37-28-25(34)23(32)24(33)26(38-28)27(35)36/h21,23-26,28,30,32-34H,3-20H2,1-2H3,(H,35,36)

>  <InChiKey>
WKNXVFOQJPTEBW-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H53NO9

>  <Major_Isotope_Mass>
547.372032

>  <ALogP>
-5.7464

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02932

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHUUHJFOYQREKL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3

>  <Precursor_InChIKey>
XHUUHJFOYQREKL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.3399

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 N 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 22.0836 1.5 0.0 0
M  V30 11 O 20.7846 -2.25 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 23.3826 2.25 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 O 23.3826 3.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 1.299 1.5 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgw`r@NPQ`bg@BLddNRbbrVRRRRRRbuUSUUUUUU@@@ !BmGos^xc|u?rH_X`BbGvH?Gx?_`BH_]]}bOsW@ha}b@JH_Xc|bGvH@ha}b@JH_Xc|bGvH@ha}b@I~Op

>  <Molecule Name>
BTM02933

>  <Molecule Name 2>
BTM02933

>  <InChI>
InChI=1S/C22H45NO6S/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(25)23(17-19-24)18-20-29-30(26,27)28/h21,24H,3-20H2,1-2H3,(H,26,27,28)

>  <InChiKey>
MUZKJLOYLUJHCU-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCO)CCOS(O)(=O)=O)CCCCCCCCCCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H45NO6S

>  <Major_Isotope_Mass>
451.296759

>  <ALogP>
-4.1505

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02933

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XHUUHJFOYQREKL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCO)CCO)CCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3

>  <Precursor_InChIKey>
XHUUHJFOYQREKL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.3399

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HIrVk^R[efu~xRfjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx?uwpwOWx@

>  <Molecule Name>
BTM02934

>  <Molecule Name 2>
BTM02934

>  <InChI>
InChI=1S/C11H20O8/c1-4(2)5(12)3-18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4-9,11-15H,3H2,1-2H3,(H,16,17)

>  <InChiKey>
ZUGNOWASVBCVRO-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O8

>  <Major_Isotope_Mass>
280.115818

>  <ALogP>
-2.0312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02934

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CO

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

>  <Precursor_InChIKey>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0
M  V30 16 C 1.732 1.4999 0.0 0
M  V30 17 C 3.4641 2.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 O 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@H@@HIrVkIR[efu{dRfjjjjjh@@ !B_`CW?Hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@gx?

>  <Molecule Name>
BTM02935

>  <Molecule Name 2>
BTM02935

>  <InChI>
InChI=1S/C11H20O8/c1-4(2)5(3-12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4-9,11-15H,3H2,1-2H3,(H,16,17)

>  <InChiKey>
KIAWVAVCTKDGNX-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OC1OC(C(O)=O)C(C(C1O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O8

>  <Major_Isotope_Mass>
280.115818

>  <ALogP>
-2.0312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02935

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CO

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

>  <Precursor_InChIKey>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTJ`HSBx@cIICeMEjjjFh@ !BmGos^xc|u?rH_Xc|_`BH_Xc|_c|

>  <Molecule Name>
BTM02936

>  <Molecule Name 2>
BTM02936

>  <InChI>
InChI=1S/C5H12O5S/c1-4(2)5(6)3-10-11(7,8)9/h4-6H,3H2,1-2H3,(H,7,8,9)

>  <InChiKey>
IDUXGSCYRNZVQK-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O5S

>  <Major_Isotope_Mass>
184.040544

>  <ALogP>
-0.4353

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02936

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CO

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

>  <Precursor_InChIKey>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 O 1.598 1.0 0.0 0
M  V30 3 O 3.598 1.0 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 2.598 2.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTJ`HSBT@cIIChhejjjJh@ !B|wbt^Ha}uwvH?Ha}_`BH@gx?bOp

>  <Molecule Name>
BTM02937

>  <Molecule Name 2>
BTM02937

>  <InChI>
InChI=1S/C5H12O5S/c1-4(2)5(3-6)10-11(7,8)9/h4-6H,3H2,1-2H3,(H,7,8,9)

>  <InChiKey>
YWCNAYPXPXIZSH-UHFFFAOYSA-N

>  <SMILES>
CC(C)C(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O5S

>  <Major_Isotope_Mass>
184.040544

>  <ALogP>
-0.4353

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02937

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)C(O)CO

>  <Precursor_InChI>
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

>  <Precursor_InChIKey>
HJJZIMFAIMUSBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0837

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 15.5884 -1.5 0.0 0
M  V30 19 O 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 14.7224 -1.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 14.7224 -2.9999 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVXI@@O@DBNIMKDfdfyYm_YgWUUUUQEFjjjjjZjjiijj@PNoh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~@Gx?uwpH@c\}bKwW_C\}uwpwO]]|MswW?C\}uwpwO]_|MswW_C\}uwp

>  <Molecule Name>
BTM02938

>  <Molecule Name 2>
BTM02938

>  <InChI>
InChI=1S/C28H49NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)29(18-20-30)19-21-37-28-25(34)23(32)24(33)26(38-28)27(35)36/h6-7,9-10,23-26,28,30,32-34H,2-5,8,11-21H2,1H3,(H,35,36)/b7-6+,10-9+

>  <InChiKey>
QMYDZYSREQMFMX-AVQMFFATSA-N

>  <SMILES>
C(CCCCCCC/C=C/C/C=C/CCCCC)(N(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H49NO9

>  <Major_Isotope_Mass>
543.340732

>  <ALogP>
-3.8624

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02938

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKNOIIXFUKKRIC-AVQMFFATSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C/C/C=C/CCCCC)(N(CCO)CCO)=O

>  <Precursor_InChI>
InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+

>  <Precursor_InChIKey>
CKNOIIXFUKKRIC-AVQMFFATSA-N

>  <Precursor_Major_Isotope_Mass>
367.3086

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 15.5884 -1.5 0.0 0
M  V30 11 O 14.7224 1.0 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 14.7224 -1.9999 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 O 14.7224 -2.9999 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgw`r@NPQ`bg@BLddNRbbrVRRRRRRRuUSUUUMMU@PV{@ !BmGos^}\Bb@KW_]\BuwwW@gx?_`CW_Xa}upJH@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW@m]}upKW_P

>  <Molecule Name>
BTM02939

>  <Molecule Name 2>
BTM02939

>  <InChI>
InChI=1S/C22H41NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23(18-20-24)19-21-29-30(26,27)28/h6-7,9-10,24H,2-5,8,11-21H2,1H3,(H,26,27,28)/b7-6+,10-9+

>  <InChiKey>
AAAHXIZDWDPHBY-AVQMFFATSA-N

>  <SMILES>
C(CCCCCCC/C=C/C/C=C/CCCCC)(N(CCO)CCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41NO6S

>  <Major_Isotope_Mass>
447.265459

>  <ALogP>
-2.2665

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02939

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKNOIIXFUKKRIC-AVQMFFATSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C/C/C=C/CCCCC)(N(CCO)CCO)=O

>  <Precursor_InChI>
InChI=1S/C22H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h6-7,9-10,24-25H,2-5,8,11-21H2,1H3/b7-6+,10-9+

>  <Precursor_InChIKey>
CKNOIIXFUKKRIC-AVQMFFATSA-N

>  <Precursor_Major_Isotope_Mass>
367.3086

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 17.3205 -1.4999 0.0 0
M  V30 17 N 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRXA@@@`DBNIMKDdfyYm^}mUUUUTQQjjjjjfjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM02940

>  <Molecule Name 2>
BTM02940

>  <InChI>
InChI=1S/C27H51NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(29)28-19-20(2)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h20,22-25,27,30-32H,3-19H2,1-2H3,(H,28,29)(H,33,34)

>  <InChiKey>
XBHZLJXUBDDMKI-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(NCC(C)OC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H51NO8

>  <Major_Isotope_Mass>
517.361468

>  <ALogP>
-6.9612

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02940

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCTVGFNUKWXQNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(NCC(C)O)=O

>  <Precursor_InChI>
InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h20,23H,3-19H2,1-2H3,(H,22,24)

>  <Precursor_InChIKey>
QCTVGFNUKWXQNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
341.3293

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 17.3205 -1.4999 0.0 0
M  V30 9 N 15.5884 -0.5 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 O 14.7224 1.0 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{aR@APQ`b`AFRRGQYSIIIIIIIIZjijjjjjjEJ@@ !BmGos^}\Bb@KW_]\B_c?W_]\B_`CW_]_|uwwW@m]}upKW_]\BuwwW?M]}u?sW_]\BuwwW@m]}

>  <Molecule Name>
BTM02941

>  <Molecule Name 2>
BTM02941

>  <InChI>
InChI=1S/C21H43NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(2)27-28(24,25)26/h20H,3-19H2,1-2H3,(H,22,23)(H,24,25,26)

>  <InChiKey>
MYJUEODNNZPDEM-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(NCC(C)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H43NO5S

>  <Major_Isotope_Mass>
421.286194

>  <ALogP>
-5.3653

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02941

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCTVGFNUKWXQNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(NCC(C)O)=O

>  <Precursor_InChI>
InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h20,23H,3-19H2,1-2H3,(H,22,24)

>  <Precursor_InChIKey>
QCTVGFNUKWXQNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
341.3293

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 61 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.2925 2.2631 0.0 0
M  V30 2 C 18.2925 0.7543 0.0 0
M  V30 3 O 16.9859 0.0 0.0 0
M  V30 4 C 19.5992 0.0 0.0 0
M  V30 5 C 15.6793 0.7543 0.0 0
M  V30 6 O 19.5992 1.5087 0.0 0
M  V30 7 C 20.9058 -0.7543 0.0 0
M  V30 8 C 18.2925 -0.7543 0.0 0
M  V30 9 C 14.3727 0.0 0.0 0
M  V30 10 C 20.9058 2.2631 0.0 0
M  V30 11 C 20.9058 -2.2631 0.0 0
M  V30 12 C 18.2925 -2.2631 0.0 0
M  V30 13 C 13.0661 0.7543 0.0 0
M  V30 14 O 20.9058 3.7718 0.0 0
M  V30 15 C 22.2124 1.5087 0.0 0
M  V30 16 O 22.2124 -3.0174 0.0 0
M  V30 17 O 19.7781 -3.0771 0.0 0
M  V30 18 O 19.2413 -2.8982 0.0 0
M  V30 19 O 16.9859 -3.0174 0.0 0
M  V30 20 C 13.0661 2.2631 0.0 0
M  V30 21 C 22.2124 4.5262 0.0 0
M  V30 22 O 22.2124 0.0 0.0 0
M  V30 23 C 23.519 2.2631 0.0 0
M  V30 24 C 19.5992 -4.5262 0.0 0
M  V30 25 C 16.9859 -4.5262 0.0 0
M  V30 26 C 14.3727 3.0174 0.0 0
M  V30 27 C 22.2124 6.0349 0.0 0
M  V30 28 C 23.519 3.7718 0.0 0
M  V30 29 O 24.8256 1.5087 0.0 0
M  V30 30 C 18.2925 -5.2806 0.0 0
M  V30 31 C 15.6793 -5.2806 0.0 0
M  V30 32 C 14.3727 4.5262 0.0 0
M  V30 33 O 20.9058 6.7893 0.0 0
M  V30 34 O 23.519 6.7893 0.0 0
M  V30 35 O 24.8256 4.5262 0.0 0
M  V30 36 C 18.2925 -6.7893 0.0 0
M  V30 37 C 15.6793 -6.7893 0.0 0
M  V30 38 C 13.0661 5.2806 0.0 0
M  V30 39 C 16.9859 -7.5437 0.0 0
M  V30 40 C 14.3727 -7.5437 0.0 0
M  V30 41 C 13.0661 6.7893 0.0 0
M  V30 42 C 16.9859 -9.0524 0.0 0
M  V30 43 C 14.3727 -9.0524 0.0 0
M  V30 44 C 11.7595 7.5437 0.0 0
M  V30 45 C 15.6793 -9.8068 0.0 0
M  V30 46 C 13.0661 -9.8068 0.0 0
M  V30 47 C 11.7595 9.0524 0.0 0
M  V30 48 C 15.6793 -11.3156 0.0 0
M  V30 49 C 13.0661 -11.3156 0.0 0
M  V30 50 C 10.4529 9.8068 0.0 0
M  V30 51 C 14.3727 -12.0699 0.0 0
M  V30 52 C 11.7595 -12.0699 0.0 0
M  V30 53 C 10.4529 11.3156 0.0 0
M  V30 54 C 14.3727 -13.5787 0.0 0
M  V30 55 C 11.7595 -13.5787 0.0 0
M  V30 56 C 13.0661 -14.3331 0.0 0
M  V30 57 C 10.4529 -14.3331 0.0 0
M  V30 58 C 13.0661 -15.8418 0.0 0
M  V30 59 C 10.4529 -15.8418 0.0 0
M  V30 60 C 11.7595 -16.5962 0.0 0
M  V30 61 C 9.1462 -16.5962 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 50 53
M  V30 53 1 51 54
M  V30 54 1 52 55
M  V30 55 1 54 56
M  V30 56 1 55 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 59 61
M  V30 61 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek{pK@@@DJKO@hdjc`XT\bbTbRRTTTRTvRfRRbrURRRRRRRRrRRZvZjjjifjjjjfjjjjjjjjj`@@ !Ba[`gMmst`{L[TbSRwGLgMgyhIDvu_xNsqEKkTgygIMHg|]qsIsZ~ZAnMoj`dSXW{`{LdtnmRzuHdtmqsIsZdS[yhof`dSXW{`{LdtmqsIsXdSXW{`{LdtmqsIsXdSXW{`{LdtmqsIsXdSXW{IMK\\rQMa_ldtmqs

>  <Molecule Name>
BTM02942

>  <Molecule Name 2>
BTM02942

>  <InChI>
InChI=1S/C48H88O13/c1-4-7-10-13-16-19-22-25-28-31-34-57-39(49)37-48(61-46-43(53)41(51)42(52)44(60-46)45(54)55,47(56)59-36-33-30-27-24-21-18-15-12-9-6-3)38-40(50)58-35-32-29-26-23-20-17-14-11-8-5-2/h41-44,46,51-53H,4-38H2,1-3H3,(H,54,55)

>  <InChiKey>
RQBLUYNBGQHQFY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCOC(CC(CC(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C48H88O13

>  <Major_Isotope_Mass>
872.622493

>  <ALogP>
-11.0449

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02942

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UYERRXOXXRNFHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCOC(CC(CC(=O)OCCCCCCCCCCCC)(C(=O)OCCCCCCCCCCCC)O)=O

>  <Precursor_InChI>
InChI=1S/C42H80O7/c1-4-7-10-13-16-19-22-25-28-31-34-47-39(43)37-42(46,41(45)49-36-33-30-27-24-21-18-15-12-9-6-3)38-40(44)48-35-32-29-26-23-20-17-14-11-8-5-2/h46H,4-38H2,1-3H3

>  <Precursor_InChIKey>
UYERRXOXXRNFHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
696.5904

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 2.9999 0.0 0
M  V30 2 C 32.9089 2.5 0.0 0
M  V30 3 O 32.0429 3.0 0.0 0
M  V30 4 C 32.9089 1.4999 0.0 0
M  V30 5 O 32.0429 0.9999 0.0 0
M  V30 6 C 33.7749 0.9999 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 34.641 1.5 0.0 0
M  V30 9 C 33.7749 0.0 0.0 0
M  V30 10 O 31.1769 -0.5 0.0 0
M  V30 11 C 32.9089 -0.5 0.0 0
M  V30 12 O 34.641 -0.5 0.0 0
M  V30 13 C 30.3108 0.0 0.0 0
M  V30 14 O 32.9089 -1.5 0.0 0
M  V30 15 C 29.4448 -0.5 0.0 0
M  V30 16 O 28.5788 0.0 0.0 0
M  V30 17 C 27.7128 -0.5 0.0 0
M  V30 18 C 26.8467 0.0 0.0 0
M  V30 19 O 25.9807 -0.5 0.0 0
M  V30 20 C 25.1147 0.0 0.0 0
M  V30 21 C 24.2487 -0.5 0.0 0
M  V30 22 O 23.3826 0.0 0.0 0
M  V30 23 C 22.5166 -0.5 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 O 20.7846 -0.5 0.0 0
M  V30 26 C 19.9185 0.0 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 O 18.1865 0.0 0.0 0
M  V30 29 C 17.3205 -0.5 0.0 0
M  V30 30 C 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -0.5 0.0 0
M  V30 32 C 14.7224 0.0 0.0 0
M  V30 33 C 13.8564 -0.5 0.0 0
M  V30 34 O 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -0.5 0.0 0
M  V30 36 C 11.2583 0.0 0.0 0
M  V30 37 O 10.3923 -0.5 0.0 0
M  V30 38 C 9.5262 0.0 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 O 7.7942 0.0 0.0 0
M  V30 41 C 6.9282 -0.5 0.0 0
M  V30 42 C 6.0621 0.0 0.0 0
M  V30 43 O 5.1961 -0.5 0.0 0
M  V30 44 C 4.3301 0.0 0.0 0
M  V30 45 C 3.4641 -0.5 0.0 0
M  V30 46 O 2.598 0.0 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpL`@@DBNIMKODjamghR^U[PtfyYm_UUUUUUUUUUUDTZjjjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM02943

>  <Molecule Name 2>
BTM02943

>  <InChI>
InChI=1S/C30H58O19/c31-1-2-37-3-4-38-5-6-39-7-8-40-9-10-41-11-12-42-13-14-43-15-16-44-17-18-45-19-20-46-21-22-47-23-24-48-30-27(34)25(32)26(33)28(49-30)29(35)36/h25-28,30-34H,1-24H2,(H,35,36)

>  <InChiKey>
PZXJCRHYILGPDA-UHFFFAOYSA-N

>  <SMILES>
O(CCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H58O19

>  <Major_Isotope_Mass>
722.35723

>  <ALogP>
-3.982

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02943

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRZXKWFJEFFURH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2

>  <Precursor_InChIKey>
WRZXKWFJEFFURH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
546.3251

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -3.5 0.0 0
M  V30 2 C 4.3301 -3.0 0.0 0
M  V30 3 S 4.3301 -2.0 0.0 0
M  V30 4 N 3.4641 -3.4999 0.0 0
M  V30 5 C 5.1961 -1.5 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 3.4641 -4.5 0.0 0
M  V30 8 O 6.0621 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 1.732 -3.4999 0.0 0
M  V30 11 C 4.3301 -5.0 0.0 0
M  V30 12 C 6.9282 -1.5 0.0 0
M  V30 13 O 4.3301 0.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0
M  V30 16 C 4.3301 -6.0 0.0 0
M  V30 17 C 7.7942 -2.0 0.0 0
M  V30 18 C 6.9282 -0.4999 0.0 0
M  V30 19 O 6.0621 0.9999 0.0 0
M  V30 20 C 0.0 -3.4999 0.0 0
M  V30 21 C 5.1961 -6.5 0.0 0
M  V30 22 O 7.7942 -3.0 0.0 0
M  V30 23 O 8.6602 -1.5 0.0 0
M  V30 24 O 7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac`q@L\Lfk^`BDABSKLjrmjsZKUUUUUUMP@@ !Bb@I~@Ha}u?q~Ox`Bu{u~@Hb}bGwW@hc|upI~Ox`Buwu~@Gx@bGvH_Wx?upKW?@

>  <Molecule Name>
BTM02944

>  <Molecule Name 2>
BTM02944

>  <InChI>
InChI=1S/C15H27NO6S2/c1-3-5-7-16(8-6-4-2)15(23)24-14-11(19)9(17)10(18)12(22-14)13(20)21/h9-12,14,17-19H,3-8H2,1-2H3,(H,20,21)

>  <InChiKey>
OYWLMSFBFDPVQF-UHFFFAOYSA-N

>  <SMILES>
S=C(N(CCCC)CCCC)SC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27NO6S2

>  <Major_Isotope_Mass>
381.12798

>  <ALogP>
-1.6038

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02944

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZRLKIKBPASKQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S=C(N(CCCC)CCCC)S

>  <Precursor_InChI>
InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
SZRLKIKBPASKQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0958

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 1.5 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 S 12.9903 -0.75 0.0 0
M  V30 4 N 15.5884 -0.75 0.0 0
M  V30 5 S 11.6913 0.0 0.0 0
M  V30 6 C 16.8874 0.0 0.0 0
M  V30 7 C 15.5884 -2.25 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 -3.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 16.8874 -4.5 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 18.1865 -5.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 7.7942 2.25 0.0 0
M  V30 20 N 10.3923 2.25 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 10.3923 3.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 11.6913 4.5 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 12.9903 3.75 0.0 0
M  V30 28 O 11.6913 6.0 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_bFL@LKLcdbemgo`@a@HHBLbbTRRRTRRafrRbecUUUUULuTuL@@@ !B_`CW@h`BuwvH_Wx@upJH@h`BuwvH_Xa}upI~Ox`Bb@KW_Xa}uwu~O}\B_c?W_]]}upKW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM02945

>  <Molecule Name 2>
BTM02945

>  <InChI>
InChI=1S/C19H34N4O6S3/c1-3-5-9-23(10-6-4-2)19(30)32-31-12-14(17(27)21-11-16(25)26)22-15(24)8-7-13(20)18(28)29/h13-14H,3-12,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
QSRMBMDROCYOIZ-UHFFFAOYSA-N

>  <SMILES>
S=C(N(CCCC)CCCC)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H34N4O6S3

>  <Major_Isotope_Mass>
510.164048

>  <ALogP>
-2.319

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02945

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SZRLKIKBPASKQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S=C(N(CCCC)CCCC)S

>  <Precursor_InChI>
InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
SZRLKIKBPASKQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0958

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 14.7224 1.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPE@@@DBNIMKODbdfyYm_UVuUUUUQEFjjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM02946

>  <Molecule Name 2>
BTM02946

>  <InChI>
InChI=1S/C28H52O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)36-20-18-35-19-21-37-28-25(32)23(30)24(31)26(38-28)27(33)34/h23-26,28,30-32H,2-21H2,1H3,(H,33,34)

>  <InChiKey>
PTUDBCTVLJANKF-UHFFFAOYSA-N

>  <SMILES>
C(COCCOC1OC(C(O)=O)C(C(C1O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O10

>  <Major_Isotope_Mass>
548.356048

>  <ALogP>
-6.5377

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02946

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWVUXRBUUYZMKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCO)OC(=O)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3

>  <Precursor_InChIKey>
PWVUXRBUUYZMKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
372.3239

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwAr@HHpSbc@BLddNRRRfRRRRRRRRuUUMUUUUU@@@ !B|wbt^M]}bGwW@m]}upKW_]\BuwwW@gx@uwwW@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW?M]}upKW_P

>  <Molecule Name>
BTM02947

>  <Molecule Name 2>
BTM02947

>  <InChI>
InChI=1S/C22H44O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)28-20-18-27-19-21-29-30(24,25)26/h2-21H2,1H3,(H,24,25,26)

>  <InChiKey>
RBGBMNMKTGRRQN-UHFFFAOYSA-N

>  <SMILES>
C(COCCOS(O)(=O)=O)OC(=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H44O7S

>  <Major_Isotope_Mass>
452.280775

>  <ALogP>
-4.9418

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02947

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PWVUXRBUUYZMKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCO)OC(=O)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h23H,2-21H2,1H3

>  <Precursor_InChIKey>
PWVUXRBUUYZMKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
372.3239

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 O 5.1961 -1.4999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@j@JLxIUhirT@QdbRbfLRbfTS`uSMUUTu@@@ !B_`BH_]_|_c?WoWx@u{vH_]_|m{u~`M\BbOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM02948

>  <Molecule Name 2>
BTM02948

>  <InChI>
InChI=1S/C10H14O10S/c11-3(12)1-21-2-4(13)19-10-7(16)5(14)6(15)8(20-10)9(17)18/h5-8,10,14-16H,1-2H2,(H,11,12)(H,17,18)

>  <InChiKey>
NFDZLUHWCFFFQY-UHFFFAOYSA-N

>  <SMILES>
C(=O)(O)CSCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O10S

>  <Major_Isotope_Mass>
326.030768

>  <ALogP>
-2.0948

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02948

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)CSCC(=O)O

>  <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.9986

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.5 0.0 0
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedBbFxY@HBTjWfjif@@ !B|Grw_Gy?|Ovw?_A|_g}~_{]|

>  <Molecule Name>
BTM02949

>  <Molecule Name 2>
BTM02949

>  <InChI>
InChI=1S/C5H8O4S/c1-10(2-4(6)7)3-5(8)9/h2-3H2,1H3,(H-,6,7,8,9)/p+1

>  <InChiKey>
LDUYCSUFHJDNDV-UHFFFAOYSA-O

>  <SMILES>
C(=O)(O)C[S+](CC(=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H9O4S

>  <Major_Isotope_Mass>
165.022155

>  <ALogP>
-0.7809

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02949

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)CSCC(=O)O

>  <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.9986

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 7.7942 0.0 0.0 0
M  V30 7 O 6.9282 -1.4999 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNJ`AintpBLdRTTjTjfZf@@ !Bb@KW@ha}uwvH@gx?_c?W@m]}upI~@M]}

>  <Molecule Name>
BTM02950

>  <Molecule Name 2>
BTM02950

>  <InChI>
InChI=1S/C6H9NO5S/c8-4(7-1-5(9)10)2-13-3-6(11)12/h1-3H2,(H,7,8)(H,9,10)(H,11,12)

>  <InChiKey>
MBIGSBYFIBTGJP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(O)CSCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H9NO5S

>  <Major_Isotope_Mass>
207.020143

>  <ALogP>
-1.1292

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02950

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)CSCC(=O)O

>  <Precursor_InChI>
InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

>  <Precursor_InChIKey>
UVZICZIVKIMRNE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.9986

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 C 16.4544 1.0 0.0 0
M  V30 17 O 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 O 13.8564 -1.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.866 1.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPI@@@DBNIMK@ddfyYm^}mUUUUXQQjjjjjfjjjjjh@@ !BBKtH?Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@uwpwOWx?uwpwO]]|MswW?C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~@@

>  <Molecule Name>
BTM02951

>  <Molecule Name 2>
BTM02951

>  <InChI>
InChI=1S/C27H50O9/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(28)34-18-20(3)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h19-20,22-25,27,29-31H,4-18H2,1-3H3,(H,32,33)

>  <InChiKey>
AFHBBJOEMKVPRI-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCCCCCCCCC(=O)OCC(C)OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H50O9

>  <Major_Isotope_Mass>
518.345483

>  <ALogP>
-4.7763

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02951

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJRXGOFKVBOFCO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCCCCCCCCC(=O)OCC(C)O)C

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3

>  <Precursor_InChIKey>
BJRXGOFKVBOFCO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 27.2798 0.0 0.0 0
M  V30 2 O 28.0298 -1.299 0.0 0
M  V30 3 O 26.5298 1.299 0.0 0
M  V30 4 O 25.9807 -0.75 0.0 0
M  V30 5 O 28.5788 0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0 CFG=2
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 C 24.6817 1.5 0.0 0
M  V30 9 O 22.0836 0.0 0.0 0
M  V30 10 C 20.7846 -0.75 0.0 0
M  V30 11 O 20.7846 -2.25 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{@r@HHpPR`AFRRGQYSIIIIIIIQZjijjjjjjEJ@@ !B|wbt^M]}bGwW?M]}_`CW@m]}_c?W@m]}u?sW_]\BuwwW?M]}upKW_]_|uwwW?M]}u?sW_Wx@

>  <Molecule Name>
BTM02952

>  <Molecule Name 2>
BTM02952

>  <InChI>
InChI=1S/C21H42O6S/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(22)26-18-20(3)27-28(23,24)25/h19-20H,4-18H2,1-3H3,(H,23,24,25)

>  <InChiKey>
FODTUKPPXJHKHE-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCCCCCCCCC(=O)OCC(C)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H42O6S

>  <Major_Isotope_Mass>
422.27021

>  <ALogP>
-3.1804

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02952

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJRXGOFKVBOFCO-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCCCCCCCCC(=O)OCC(C)O)C

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)24-18-20(3)22/h19-20,22H,4-18H2,1-3H3

>  <Precursor_InChIKey>
BJRXGOFKVBOFCO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4951 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.7499 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 O -1.3703 -0.1398 0.0 0
M  V30 17 C -0.1567 -2.2417 0.0 0
M  V30 18 C -2.374 -1.2546 0.0 0
M  V30 19 O -1.624 -2.5536 0.0 0
M  V30 20 C -2.9841 0.1157 0.0 0
M  V30 21 C -3.2556 -2.4681 0.0 0
M  V30 22 C -2.1024 1.3292 0.0 0
M  V30 23 C -4.4759 0.2724 0.0 0
M  V30 24 C -4.7474 -2.3113 0.0 0
M  V30 25 C -0.6106 1.1724 0.0 0
M  V30 26 C -2.7125 2.6995 0.0 0
M  V30 27 C -5.3575 -0.941 0.0 0
M  V30 28 C -5.6291 -3.5248 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 30 1 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@HIrVk^RdwKMk|k\lheQSu[UUUUUUUUUP@@ !BS]C_cjpX`MEMLLshwtzlzHCQSSAMtBpXkAb@tURD?M_PS\@f_`BHo]_|bOrH@gx@uwvH_Xa}

>  <Molecule Name>
BTM02953

>  <Molecule Name 2>
BTM02953

>  <InChI>
InChI=1S/C19H32O9/c1-9(2)12-5-4-10(3)6-19(12)26-8-11(28-19)7-25-18-15(22)13(20)14(21)16(27-18)17(23)24/h9-16,18,20-22H,4-8H2,1-3H3,(H,23,24)

>  <InChiKey>
MXBVBPLLLYPFIH-UHFFFAOYSA-N

>  <SMILES>
O1C2(C(C(C)C)CCC(C)C2)OCC1COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O9

>  <Major_Isotope_Mass>
404.204633

>  <ALogP>
-1.2534

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02953

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
206458

>  <Precursor_SMILE>
O1C2(C(C(C)C)CCC(C)C2)OCC1CO

>  <Precursor_InChI>
InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3

>  <Precursor_InChIKey>
ZBJCYZPANVLBRK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.1725

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 O -1.3703 -0.1398 0.0 0
M  V30 9 C -0.1567 -2.2417 0.0 0
M  V30 10 C -2.374 -1.2546 0.0 0
M  V30 11 O -1.624 -2.5536 0.0 0
M  V30 12 C -2.9841 0.1157 0.0 0
M  V30 13 C -3.2556 -2.4681 0.0 0
M  V30 14 C -2.1024 1.3292 0.0 0
M  V30 15 C -4.4759 0.2724 0.0 0
M  V30 16 C -4.7474 -2.3113 0.0 0
M  V30 17 C -0.6106 1.1724 0.0 0
M  V30 18 C -2.7125 2.6995 0.0 0
M  V30 19 C -5.3575 -0.941 0.0 0
M  V30 20 C -5.6291 -3.5248 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 10 11
M  V30 21 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@r@HHpSb`AFRRGJIJZIQJRoIVjjjjjj@@ !B}vKZhHCQDr\lFHCQUHS|u}AMpBY~@Ha}upJH@h`B_`CW_Xa}bGt

>  <Molecule Name>
BTM02954

>  <Molecule Name 2>
BTM02954

>  <InChI>
InChI=1S/C13H24O6S/c1-9(2)12-5-4-10(3)6-13(12)17-7-11(19-13)8-18-20(14,15)16/h9-12H,4-8H2,1-3H3,(H,14,15,16)

>  <InChiKey>
ROJXJRRQNHQYRM-UHFFFAOYSA-N

>  <SMILES>
O1C2(C(C(C)C)CCC(C)C2)OCC1COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O6S

>  <Major_Isotope_Mass>
308.129359

>  <ALogP>
0.3425

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02954

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
206458

>  <Precursor_SMILE>
O1C2(C(C(C)C)CCC(C)C2)OCC1CO

>  <Precursor_InChI>
InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3

>  <Precursor_InChIKey>
ZBJCYZPANVLBRK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.1725

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -2.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 4.4151 -1.809 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 5.0029 -1.0 0.0 0
M  V30 14 C 4.4151 -0.1909 0.0 0
M  V30 15 C 3.5686 0.4945 0.0 0
M  V30 16 C 5.9974 -0.8954 0.0 0
M  V30 17 C 4.8218 0.7225 0.0 0
M  V30 18 C 6.4042 0.018 0.0 0
M  V30 19 C 6.5852 -1.7044 0.0 0
M  V30 20 O 4.2341 1.5315 0.0 0
M  V30 21 C 5.8164 0.827 0.0 0
M  V30 22 O 7.3987 0.1226 0.0 0
M  V30 23 O 6.1785 -2.618 0.0 0
M  V30 24 C 7.5797 -1.5999 0.0 0
M  V30 25 C 6.2231 1.7406 0.0 0
M  V30 26 C 7.8054 1.0361 0.0 0
M  V30 27 O 7.2176 1.8451 0.0 0
M  V30 28 C 8.7999 1.1406 0.0 0
M  V30 29 C 7.6244 2.7587 0.0 0
M  V30 30 O 9.3877 0.3316 0.0 0
M  V30 31 C 9.2067 2.0542 0.0 0
M  V30 32 C 7.0366 3.5677 0.0 0
M  V30 33 C 8.6189 2.8632 0.0 0
M  V30 34 O 10.2012 2.1587 0.0 0
M  V30 35 O 6.0421 3.4631 0.0 0
M  V30 36 O 7.4433 4.4812 0.0 0
M  V30 37 O 9.0256 3.7767 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 6 9
M  V30 38 2 13 14
M  V30 39 1 18 21
M  V30 40 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPK@@@NIELjfekhT\R\bbTTRbTjtTRfUbTTrbhDLlbJ^AZZiZhBbZjjjZ``@@ !B@ik|qWyl?IhBfkvZ?LU~[Gyl_fr}q_rZ@GxBfosE?Ik|fgyc_fs|q_sEo\W|q_rZ@ii~kOqE?Ii~X?pZ_fpBQ_qE_Uk|forZ

>  <Molecule Name>
BTM02955

>  <Molecule Name 2>
BTM02955

>  <InChI>
InChI=1S/C24H24O13/c1-6-14(28)13-19(35-10-5-9(27)11(7(2)25)21(32)24(10,13)4)12(8(3)26)18(6)36-23-17(31)15(29)16(30)20(37-23)22(33)34/h5,11,15-17,20,23,28-31H,1-4H3,(H,33,34)

>  <InChiKey>
NPRZNLCRXLMFKN-UHFFFAOYSA-N

>  <SMILES>
C12(C3=C(C(C(=O)C)=C(C(=C3O)C)OC4OC(C(O)C(O)C4O)C(O)=O)OC1=CC(C(C2=O)C(=O)C)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H24O13

>  <Major_Isotope_Mass>
520.121691

>  <ALogP>
-1.2951

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02955

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12(C3=C(C(C(=O)C)=C(C(=C3O)C)O)OC1=CC(C(C2=O)C(=O)C)=O)C

>  <Precursor_InChI>
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

>  <Precursor_InChIKey>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.0896

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -2.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 4.4151 -1.809 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 5.0029 -1.0 0.0 0
M  V30 14 C 4.4151 -0.1909 0.0 0
M  V30 15 C 3.5686 0.4945 0.0 0
M  V30 16 C 5.9974 -0.8954 0.0 0
M  V30 17 C 4.8218 0.7225 0.0 0
M  V30 18 C 6.4042 0.018 0.0 0
M  V30 19 C 6.5852 -1.7044 0.0 0
M  V30 20 O 4.2341 1.5315 0.0 0
M  V30 21 C 5.8164 0.827 0.0 0
M  V30 22 O 7.3987 0.1226 0.0 0
M  V30 23 O 6.1785 -2.618 0.0 0
M  V30 24 C 7.5797 -1.5999 0.0 0
M  V30 25 C 4.6408 2.4451 0.0 0
M  V30 26 C 6.2231 1.7406 0.0 0
M  V30 27 O 5.6353 2.5496 0.0 0
M  V30 28 C 4.053 3.2541 0.0 0
M  V30 29 C 6.0421 3.4631 0.0 0
M  V30 30 O 3.0585 3.1496 0.0 0
M  V30 31 C 4.4597 4.1676 0.0 0
M  V30 32 C 7.0366 3.5677 0.0 0
M  V30 33 C 5.4543 4.2722 0.0 0
M  V30 34 O 3.872 4.9767 0.0 0
M  V30 35 O 7.6244 2.7587 0.0 0
M  V30 36 O 7.4433 4.4812 0.0 0
M  V30 37 O 5.861 5.1857 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 6 9
M  V30 38 2 13 14
M  V30 39 1 18 21
M  V30 40 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPK@@@NIELjfekhT\R\bbTTRbTjtTRbUfTTrbhDLlbJ^AZZiZhBbZjjjZ``@@ !BPcKQSFrYPcIBLhyStTqlfVrY[Ie]CTHr|`@LoMELPcIBLfOF[IgQsMELWPwQSDHrPcJYkLsQLdKFX}JBfVsLtTsQTxxrPcIB

>  <Molecule Name>
BTM02956

>  <Molecule Name 2>
BTM02956

>  <InChI>
InChI=1S/C24H24O13/c1-6-14(28)12(8(3)26)19-13(24(4)10(35-19)5-9(27)11(7(2)25)21(24)32)18(6)36-23-17(31)15(29)16(30)20(37-23)22(33)34/h5,11,15-17,20,23,28-31H,1-4H3,(H,33,34)

>  <InChiKey>
USPNDZYKAFNJFL-UHFFFAOYSA-N

>  <SMILES>
C12(C3=C(C(C(=O)C)=C(C(=C3OC4OC(C(O)C(O)C4O)C(O)=O)C)O)OC1=CC(C(C2=O)C(=O)C)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H24O13

>  <Major_Isotope_Mass>
520.121691

>  <ALogP>
-1.2951

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02956

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12(C3=C(C(C(=O)C)=C(C(=C3O)C)O)OC1=CC(C(C2=O)C(=O)C)=O)C

>  <Precursor_InChI>
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

>  <Precursor_InChIKey>
CUCUKLJLRRAKFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.0896

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Hg 1.732 -0.5 0.0 0
M  V30 2 S 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 2.598 -2.9999 0.0 0
M  V30 12 O 1.732 -1.4999 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 O 0.0 -1.4999 0.0 0
M  V30 16 C 0.866 -2.9999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 O 1.732 -3.4999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 O 0.0 -4.4999 0.0 0
M  V30 23 O -1.732 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 25 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 10 13
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@I@EZ]Fk^c@EPBLdRTtRbNbTTrbdYIZhHFJjjfb@@ !B_`BH_Xc|_c}~@Ha}u?rH?Hc|u{u~@Ha}u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM02957

>  <Molecule Name 2>
BTM02957

>  <InChI>
InChI=1S/C13H14O8S.C2H5.Hg/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)5-3-1-2-4-6(5)22;1-2;/h1-4,7-10,13-16,22H,(H,17,18);1H2,2H3;/q;;+1/p-1

>  <InChiKey>
ILGZVTOPTUZHHU-UHFFFAOYSA-M

>  <SMILES>
[Hg](SC=1C=CC=CC1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18HgO8S

>  <Major_Isotope_Mass>
560.042882

>  <ALogP>
0.0249

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02957

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXQVQGWHFRNKMS-UHFFFAOYSA-M

>  <Precursor_SMILE>
[Hg](SC=1C=CC=CC1C(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

>  <Precursor_InChIKey>
HXQVQGWHFRNKMS-UHFFFAOYSA-M

>  <Precursor_Major_Isotope_Mass>
384.0107

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Hg 3.8971 1.5 0.0 0
M  V30 2 S 5.1961 2.25 0.0 0
M  V30 3 C 2.598 2.2499 0.0 0
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 1.299 1.5 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 7.7942 -0.7499 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 O 3.8971 0.0 0.0 0
M  V30 12 N 5.1961 -2.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 3.8971 -4.5 0.0 0
M  V30 16 O 5.1961 -5.25 0.0 0
M  V30 17 O 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaa@MJ|D@U@HrQISQJHyRQjhHFJX@@ !BbOsW?Ha}u{vH?Gx?_`AHoXb}u?rH@gx?_`BH@hb}_`@

>  <Molecule Name>
BTM02958

>  <Molecule Name 2>
BTM02958

>  <InChI>
InChI=1S/C9H9NO3S.C2H5.Hg/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)14;1-2;/h1-4,14H,5H2,(H,10,13)(H,11,12);1H2,2H3;/q;;+1/p-1

>  <InChiKey>
AOCFZHLUGLWAAX-UHFFFAOYSA-M

>  <SMILES>
[Hg](SC=1C=CC=CC1C(=O)NCC(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13HgNO3S

>  <Major_Isotope_Mass>
441.032257

>  <ALogP>
0.9905

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02958

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXQVQGWHFRNKMS-UHFFFAOYSA-M

>  <Precursor_SMILE>
[Hg](SC=1C=CC=CC1C(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

>  <Precursor_InChIKey>
HXQVQGWHFRNKMS-UHFFFAOYSA-M

>  <Precursor_Major_Isotope_Mass>
384.0107

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegPp@IY@`gMVR[efu{WVUDjJQsZjjj`@h@H@@@ !Bu{wW?Gx?bKwWoWx?upI~Oxb}u{wWoX`B_c~Ho[x@BOsH@`F@ROrHoTc|oc~HoXb}oc|

>  <Molecule Name>
BTM02959

>  <Molecule Name 2>
BTM02959

>  <InChI>
InChI=1S/C18H20N2O6/c21-13-14(22)16(18(24)25)26-17(15(13)23)20-12-8-6-11(7-9-12)19-10-4-2-1-3-5-10/h1-9,13-17,19-23H,(H,24,25)

>  <InChiKey>
IIDWEWOXISDJDL-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=CC=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O6

>  <Major_Isotope_Mass>
360.132136

>  <ALogP>
1.5178

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02959

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ATGUVEKSASEFFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=CC=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

>  <Precursor_InChIKey>
ATGUVEKSASEFFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 N -3.8971 -2.9999 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 C -5.1961 -5.2499 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C -5.1961 -6.7499 0.0 0
M  V30 16 C -2.598 -6.7499 0.0 0
M  V30 17 C -3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 9 10
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhiQ@@DJ@dsrnljJW`mP@T@@@@@ !B@c]}upC~O{z}bGwWo{y__cwWOwz}u?sWOwz}u{wWOwx

>  <Molecule Name>
BTM02960

>  <Molecule Name 2>
BTM02960

>  <InChI>
InChI=1S/C14H14N2O/c1-11(17)15-13-7-9-14(10-8-13)16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,17)

>  <InChiKey>
QAIADKFUCPEVKW-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=CC=C1)C2=CC=C(NC(=O)C)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O

>  <Major_Isotope_Mass>
226.110613

>  <ALogP>
2.9863

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02960

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ATGUVEKSASEFFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=CC=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

>  <Precursor_InChIKey>
ATGUVEKSASEFFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.1

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 O 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 O 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 O 6.0621 3.0 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 C 0.866 0.9999 0.0 0
M  V30 17 O 0.866 2.9999 0.0 0
M  V30 18 C 2.598 3.0 0.0 0
M  V30 19 O 0.0 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 2.598 4.0 0.0 0
M  V30 22 O 1.732 -0.5 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ah@@HIrVkARVjS\lvo\wpeMUUUUUST@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`BUswHo\b}_dAH@i_|R@H

>  <Molecule Name>
BTM02961

>  <Molecule Name 2>
BTM02961

>  <InChI>
InChI=1S/C12H20O11/c1-3(14)5(16)9(4(15)2-13)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)

>  <InChiKey>
QHBKKIDYKQWITD-UHFFFAOYSA-N

>  <SMILES>
O(C(C(C=O)O)C(C(C)O)O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.9353

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02961

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 O 5.1961 2.4999 0.0 0
M  V30 20 C 6.0621 1.0 0.0 0
M  V30 21 O 4.3301 3.0 0.0 0
M  V30 22 C 2.598 3.0 0.0 0
M  V30 23 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ah@@HIrVkARUnQSQJJYKSQSRbTuUUUUUTp@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}bOq~O}_|_c?WoXa}_c|

>  <Molecule Name>
BTM02962

>  <Molecule Name 2>
BTM02962

>  <InChI>
InChI=1S/C12H20O11/c1-3(14)9(5(16)4(15)2-13)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)

>  <InChiKey>
PHURBDDXHHXSRV-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)O)C(C(C)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.9353

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02962

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ah@@HIrVkARUnQSQJJYKSPsSBTuUUUUUTp@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}b@I~O}^}bGvH@gx?bGt

>  <Molecule Name>
BTM02963

>  <Molecule Name 2>
BTM02963

>  <InChI>
InChI=1S/C12H20O11/c1-3(5(15)6(16)4(14)2-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)

>  <InChiKey>
NINQAJYQVKKCPB-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)O)C(C(C)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.9353

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02963

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.4999 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4951 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 6.4951 -3.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 O 9.0932 1.5 0.0 0
M  V30 18 O 3.8971 1.5 0.0 0
M  V30 19 C 5.1961 3.75 0.0 0
M  V30 20 O 6.4951 4.5 0.0 0
M  V30 21 C 3.8971 4.5 0.0 0
M  V30 22 O 2.598 3.75 0.0 0
M  V30 23 C 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Ah@@HIrVkAcfnQSQJJYKSJFZBTuUUUTuUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwq~O}]|_`@wOWx?uwp

>  <Molecule Name>
BTM02964

>  <Molecule Name 2>
BTM02964

>  <InChI>
InChI=1S/C12H20O11/c1-3(14)5(15)6(16)4(2-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h2-10,12,14-19H,1H3,(H,20,21)

>  <InChiKey>
CSJDAUVLWGFTHJ-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)OC1OC(C(O)=O)C(C(C1O)O)O)C(C(C)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.9353

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02964

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 3.9641 0.6339 0.0 0
M  V30 3 O 2.9641 2.366 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 O 5.1961 -0.4999 0.0 0
M  V30 14 O 2.598 -2.0 0.0 0
M  V30 15 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\A`HSBESl@cIIChhimEjjjZ@@ !BPA[JK}]}_`A~O}]}bGu~O}\B_c~H@m]}_`BH_P

>  <Molecule Name>
BTM02965

>  <Molecule Name 2>
BTM02965

>  <InChI>
InChI=1S/C6H12O8S/c1-3(8)5(10)6(4(9)2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H,11,12,13)

>  <InChiKey>
TVZGQQZLIJICQV-UHFFFAOYSA-N

>  <SMILES>
O(C(C(C=O)O)C(C(C)O)O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O8S

>  <Major_Isotope_Mass>
244.025288

>  <ALogP>
-2.3394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02965

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 1.4999 0.0 0
M  V30 2 O 4.9951 1.4999 0.0 0
M  V30 3 O 7.9951 1.4999 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 6.4951 2.9999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 3.8971 -2.9999 0.0 0
M  V30 12 C 6.4951 -3.0 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\A`HSBES\@cIIChhiiUjjji@@ !BraA@J]_|_c}~@M_|bOq~@M]}_`BH_Wx?u?sW_P

>  <Molecule Name>
BTM02966

>  <Molecule Name 2>
BTM02966

>  <InChI>
InChI=1S/C6H12O8S/c1-3(8)6(14-15(11,12)13)5(10)4(9)2-7/h2-6,8-10H,1H3,(H,11,12,13)

>  <InChiKey>
CQQLNXXKMWUITP-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)O)C(C(C)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O8S

>  <Major_Isotope_Mass>
244.025288

>  <ALogP>
-2.3394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02966

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\A`HSBES\@cIIChhYiejjji@@ !BmGos^xc|u?rH_X`B_c}~@Hb}_c~H@gx@bGvH@`

>  <Molecule Name>
BTM02967

>  <Molecule Name 2>
BTM02967

>  <InChI>
InChI=1S/C6H12O8S/c1-3(14-15(11,12)13)5(9)6(10)4(8)2-7/h2-6,8-10H,1H3,(H,11,12,13)

>  <InChiKey>
JPBQZZRGAMFWLY-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)O)C(C(C)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O8S

>  <Major_Isotope_Mass>
244.025288

>  <ALogP>
-2.3394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02967

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 O 3.8971 1.5 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\A`HSBF]l@cIICheCMEjijj@@ !BmGos^}\Bb@KW_Wx?upJH_Wx@uwu~O}\B_`CW_P

>  <Molecule Name>
BTM02968

>  <Molecule Name 2>
BTM02968

>  <InChI>
InChI=1S/C6H12O8S/c1-3(8)5(9)6(10)4(2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H,11,12,13)

>  <InChiKey>
GZBOEVIOYBKQHR-UHFFFAOYSA-N

>  <SMILES>
OC(C(C=O)OS(O)(=O)=O)C(C(C)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O8S

>  <Major_Isotope_Mass>
244.025288

>  <ALogP>
-2.3394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02968

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(C=O)O)C(C(C)O)O

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3

>  <Precursor_InChIKey>
PNNNRSAQSRJVSB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.686 7.5836 0.0 0
M  V30 2 C 12.4781 6.6054 0.0 0
M  V30 3 O 11.527 6.2964 0.0 0
M  V30 4 C 13.2212 5.9363 0.0 0
M  V30 5 O 13.0133 4.9582 0.0 0
M  V30 6 C 14.1723 6.2453 0.0 0
M  V30 7 C 13.7564 4.289 0.0 0
M  V30 8 O 14.3802 7.2235 0.0 0
M  V30 9 C 14.9154 5.5762 0.0 0
M  V30 10 O 13.5485 3.3109 0.0 0
M  V30 11 C 14.7075 4.598 0.0 0
M  V30 12 O 15.8665 5.8852 0.0 0
M  V30 13 C 14.2917 2.6418 0.0 0
M  V30 14 O 15.4506 3.9289 0.0 0
M  V30 15 C 14.0838 1.6636 0.0 0
M  V30 16 N 14.8269 0.9945 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 15.8051 1.2024 0.0 0
M  V30 19 N 15.6359 -0.4067 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 16.3051 0.3364 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.9282 -1.4999 0.0 0
M  V30 31 C 6.0621 -2.0 0.0 0
M  V30 32 C 6.0621 -3.0 0.0 0
M  V30 33 C 5.1961 -3.5 0.0 0
M  V30 34 C 5.1961 -4.5 0.0 0
M  V30 35 C 4.3301 -5.0 0.0 0
M  V30 36 C 4.3301 -6.0 0.0 0
M  V30 37 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVTN@@OD`DBNIMKDfyYm_YguUUUUDTRJZjjjjijjjZjjhBCY@ !B_c~Ho]]}upI~w{]}bKwW?]_|_m~~O}]}uwwW?Gx@qrrXKNk`[zVexMmT[zW[UF~evuQoi]mT[zVYgv~efY}oiYf_[zVYgv~e

>  <Molecule Name>
BTM02969

>  <Molecule Name 2>
BTM02969

>  <InChI>
InChI=1S/C28H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-18-19-30(22)20-21-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h9-10,23-26,28,31-33H,2-8,11-21H2,1H3,(H,34,35)/b10-9-

>  <InChiKey>
SUQUKDPEBLVGFW-KTKRTIGZSA-N

>  <SMILES>
C1(CCCCCCC/C=C\CCCCCCCC)=NCCN1CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50N2O7

>  <Major_Isotope_Mass>
526.361802

>  <ALogP>
-4.8623

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02969

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGTDLPBPQKAPMN-KTKRTIGZSA-N

>  <Precursor_SMILE>
C1(CCCCCCC/C=C\CCCCCCCC)=NCCN1CCO

>  <Precursor_InChI>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9-

>  <Precursor_InChIKey>
WGTDLPBPQKAPMN-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
350.3297

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.7564 4.289 0.0 0
M  V30 2 O 14.7346 4.0811 0.0 0
M  V30 3 O 12.7783 4.4969 0.0 0
M  V30 4 O 13.5485 3.3109 0.0 0
M  V30 5 O 13.9644 5.2672 0.0 0
M  V30 6 C 14.2917 2.6418 0.0 0
M  V30 7 C 14.0838 1.6636 0.0 0
M  V30 8 N 14.8269 0.9945 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 15.8051 1.2024 0.0 0
M  V30 11 N 15.6359 -0.4067 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 16.3051 0.3364 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.9282 -1.4999 0.0 0
M  V30 23 C 6.0621 -2.0 0.0 0
M  V30 24 C 6.0621 -3.0 0.0 0
M  V30 25 C 5.1961 -3.5 0.0 0
M  V30 26 C 5.1961 -4.5 0.0 0
M  V30 27 C 4.3301 -5.0 0.0 0
M  V30 28 C 4.3301 -6.0 0.0 0
M  V30 29 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwPR@NJ`cA@AFRRGIQQ[IIIIIIIJLmUTuUUMUUPHYP !BmGos^}\Bb@KW_]\B_`CGKI`lznAoiZW`vuQoi]mT[zW[UF~evuQoiYf_[zVYgv~efY}oiYf_[zT

>  <Molecule Name>
BTM02970

>  <Molecule Name 2>
BTM02970

>  <InChI>
InChI=1S/C22H42N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-28-29(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,25,26,27)/b10-9-

>  <InChiKey>
YFKKUBMYJPNNKX-KTKRTIGZSA-N

>  <SMILES>
C1(CCCCCCC/C=C\CCCCCCCC)=NCCN1CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42N2O4S

>  <Major_Isotope_Mass>
430.286529

>  <ALogP>
-3.2664

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02970

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGTDLPBPQKAPMN-KTKRTIGZSA-N

>  <Precursor_SMILE>
C1(CCCCCCC/C=C\CCCCCCCC)=NCCN1CCO

>  <Precursor_InChI>
InChI=1S/C22H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,25H,2-8,11-21H2,1H3/b10-9-

>  <Precursor_InChIKey>
WGTDLPBPQKAPMN-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
350.3297

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.7499 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 5.1961 -2.2499 0.0 0
M  V30 10 N 0.0 -2.2499 0.0 0
M  V30 11 C 1.299 -4.5 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.7499 0.0 0
M  V30 15 C 6.4951 -2.9999 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 C 6.4951 -4.4999 0.0 0
M  V30 22 O -2.598 -2.2499 0.0 0
M  V30 23 C -1.299 -4.4999 0.0 0
M  V30 24 C -3.8971 -2.9999 0.0 0
M  V30 25 O 0.0 -5.25 0.0 0
M  V30 26 C -2.598 -5.2499 0.0 0
M  V30 27 C -5.1961 -2.2499 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 29 O -2.598 -6.7499 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -6.4951 -2.9999 0.0 0
M  V30 32 O -5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 12 17
M  V30 33 1 15 20
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXA@@I@DJackgolbbTTTRbRtRTzbfTV`SfTvsTEPUQUUUTtT@@@ !Bo`AW?H`Bu{wHo[y@u?s~OpD?|HIH@kx@M{twoTc}?`AW?@`B?c?~Op`B@S}H?S\}RGtH@`D?@S|~@Da}ROt

>  <Molecule Name>
BTM02971

>  <Molecule Name 2>
BTM02971

>  <InChI>
InChI=1S/C23H33NO8/c1-11(2)13-9-8-12(3)10-16(13)31-23(30)14-6-4-5-7-15(14)24-21-19(27)17(25)18(26)20(32-21)22(28)29/h4-7,11-13,16-21,24-27H,8-10H2,1-3H3,(H,28,29)

>  <InChiKey>
VHSZWFKEQZBGLN-UHFFFAOYSA-N

>  <SMILES>
C1(C(CC(CC1)C)OC(C=2C=CC=CC2NC3OC(C(O)C(O)C3O)C(O)=O)=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33NO8

>  <Major_Isotope_Mass>
451.220617

>  <ALogP>
0.4645

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02971

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOXAGEOHPCXXIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(CC(CC1)C)OC(C=2C=CC=CC2N)=O)C(C)C

>  <Precursor_InChI>
InChI=1S/C17H25NO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10,18H2,1-3H3

>  <Precursor_InChIKey>
SOXAGEOHPCXXIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
275.1885

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuaH@O@PSdmVceInV[WunDijjjjjZh@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?bGvH?Gx?u{vH_P

>  <Molecule Name>
BTM02972

>  <Molecule Name 2>
BTM02972

>  <InChI>
InChI=1S/C11H19NO9/c1-4(13)9(17)12-2-3-20-11-7(16)5(14)6(15)8(21-11)10(18)19/h4-8,11,13-16H,2-3H2,1H3,(H,12,17)(H,18,19)

>  <InChiKey>
NCLQCGKEEAMWKV-UHFFFAOYSA-N

>  <SMILES>
CC(O)C(=O)NCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19NO9

>  <Major_Isotope_Mass>
309.105981

>  <ALogP>
-3.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02972

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)

>  <Precursor_InChIKey>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuaH@H`PSdmVBWHiheELeihTaJZjjjjZj@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Oxa}_c~H_P

>  <Molecule Name>
BTM02973

>  <Molecule Name 2>
BTM02973

>  <InChI>
InChI=1S/C11H19NO9/c1-4(9(17)12-2-3-13)20-11-7(16)5(14)6(15)8(21-11)10(18)19/h4-8,11,13-16H,2-3H2,1H3,(H,12,17)(H,18,19)

>  <InChiKey>
RAGGMNZUFIQKSJ-UHFFFAOYSA-N

>  <SMILES>
CC(OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)NCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19NO9

>  <Major_Isotope_Mass>
309.105981

>  <ALogP>
-3.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02973

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)

>  <Precursor_InChIKey>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0 CFG=1
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=3
M  V30 12 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNF`NaLJ]@HrRPyISQZjfjEH@ !BmGos^xc|u?rH_X`BbGvH@gx@bGu~Oxc|

>  <Molecule Name>
BTM02974

>  <Molecule Name 2>
BTM02974

>  <InChI>
InChI=1S/C5H11NO6S/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H,9,10,11)

>  <InChiKey>
GCNPSFANMIEDPO-UHFFFAOYSA-N

>  <SMILES>
CC(O)C(=O)NCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H11NO6S

>  <Major_Isotope_Mass>
213.030708

>  <ALogP>
-1.6868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02974

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)

>  <Precursor_InChIKey>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkNF`IaLHS@HrRPzJEIZjZjJh@ !BmGos^xc|u?rH_X`B_c}~@Hb}b@JH_Xc|

>  <Molecule Name>
BTM02975

>  <Molecule Name 2>
BTM02975

>  <InChI>
InChI=1S/C5H11NO6S/c1-4(12-13(9,10)11)5(8)6-2-3-7/h4,7H,2-3H2,1H3,(H,6,8)(H,9,10,11)

>  <InChiKey>
ZCPVXOBLDWWWRM-UHFFFAOYSA-N

>  <SMILES>
CC(OS(O)(=O)=O)C(=O)NCCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H11NO6S

>  <Major_Isotope_Mass>
213.030708

>  <ALogP>
-1.6868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02975

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(O)C(=O)NCCO

>  <Precursor_InChI>
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)

>  <Precursor_InChIKey>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 17.3205 -1.4999 0.0 0
M  V30 17 N 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.9282 -1.4999 0.0 0
M  V30 30 C 6.0621 -2.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 5.1961 -3.5 0.0 0
M  V30 33 C 5.1961 -4.5 0.0 0
M  V30 34 C 4.3301 -5.0 0.0 0
M  V30 35 C 4.3301 -6.0 0.0 0
M  V30 36 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRXA@@@`DBNIMKDdfyYm^}mUUUUTQQjjjjjfjjfjjhBAY@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKuH@gy@rKuH@lb}R@KHoT`BrKuH@lb}_e?HoWy_rKu~W|b}_e?HoP

>  <Molecule Name>
BTM02976

>  <Molecule Name 2>
BTM02976

>  <InChI>
InChI=1S/C27H49NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(29)28-19-20(2)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h10-11,20,22-25,27,30-32H,3-9,12-19H2,1-2H3,(H,28,29)(H,33,34)/b11-10-

>  <InChiKey>
JCBWAIWNJGNPCS-KHPPLWFESA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCC(C)OC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H49NO8

>  <Major_Isotope_Mass>
515.345818

>  <ALogP>
-4.8302

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02976

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDZAXLGLNUMCRX-KHPPLWFESA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCC(C)O)=O

>  <Precursor_InChI>
InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-

>  <Precursor_InChIKey>
UDZAXLGLNUMCRX-KHPPLWFESA-N

>  <Precursor_Major_Isotope_Mass>
339.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 17.3205 -1.4999 0.0 0
M  V30 9 N 15.5884 -0.5 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 O 14.7224 1.0 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.9282 -1.4999 0.0 0
M  V30 22 C 6.0621 -2.0 0.0 0
M  V30 23 C 6.0621 -3.0 0.0 0
M  V30 24 C 5.1961 -3.5 0.0 0
M  V30 25 C 5.1961 -4.5 0.0 0
M  V30 26 C 4.3301 -5.0 0.0 0
M  V30 27 C 4.3301 -6.0 0.0 0
M  V30 28 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{aR@APQ`b`AFRRGQYSIIIIIIIIZjijjijjjEJHIP !B|wbt^Ha}uwvH@ha}_`BH?Ha}_c~H@ha}bOrH_X`BbGvH@ha}bOq~@Hc|_`BH?Gx@bOq~@Hc|

>  <Molecule Name>
BTM02977

>  <Molecule Name 2>
BTM02977

>  <InChI>
InChI=1S/C21H41NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(2)27-28(24,25)26/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26)/b11-10-

>  <InChiKey>
WHXBHNBVHGFDRZ-KHPPLWFESA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCC(C)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H41NO5S

>  <Major_Isotope_Mass>
419.270544

>  <ALogP>
-3.2343

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02977

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDZAXLGLNUMCRX-KHPPLWFESA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCC(C)O)=O

>  <Precursor_InChI>
InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-

>  <Precursor_InChIKey>
UDZAXLGLNUMCRX-KHPPLWFESA-N

>  <Precursor_Major_Isotope_Mass>
339.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -5.1961 -0.4999 0.0 0
M  V30 18 N -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}qp@IAbAANZlWHiheELeihdTIR\mUUUPDEP@@ !B_`BH@m\Bu{u~@M\Bb@KW@m^}_`A~@Gx?upKWoXb}_c?W@gx?bKu~O}^}

>  <Molecule Name>
BTM02978

>  <Molecule Name 2>
BTM02978

>  <InChI>
InChI=1S/C12H17N3O7/c1-21-5-3-2-4(10(13)15-5)14-11-8(18)6(16)7(17)9(22-11)12(19)20/h2-3,6-9,11,14,16-18H,1H3,(H2,13,15)(H,19,20)

>  <InChiKey>
NNFWYZRZUQVGFT-UHFFFAOYSA-N

>  <SMILES>
O(C1=NC(N)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N3O7

>  <Major_Isotope_Mass>
315.10665

>  <ALogP>
-1.8271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02978

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEPOCTWSRWLQLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=NC(N)=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C6H9N3O/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,7H2,1H3,(H2,8,9)

>  <Precursor_InChIKey>
WEPOCTWSRWLQLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
139.0745

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 N -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 N -1.299 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 O -6.4951 4.5 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 22 C -6.4951 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}qp@INbAANZmgHiheELeieEBIRRmUUUPDQP@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@b@KW@h`BbKu~@H`B

>  <Molecule Name>
BTM02979

>  <Molecule Name 2>
BTM02979

>  <InChI>
InChI=1S/C12H17N3O7/c1-21-5-3-2-4(13)10(14-5)15-11-8(18)6(16)7(17)9(22-11)12(19)20/h2-3,6-9,11,16-18H,13H2,1H3,(H,14,15)(H,19,20)

>  <InChiKey>
FTXUFNHCMRDFEQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=NC(NC2OC(C(O)C(O)C2O)C(O)=O)=C(N)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N3O7

>  <Major_Isotope_Mass>
315.10665

>  <ALogP>
-1.8271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02979

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WEPOCTWSRWLQLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=NC(N)=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C6H9N3O/c1-10-5-3-2-4(7)6(8)9-5/h2-3H,7H2,1H3,(H2,8,9)

>  <Precursor_InChIKey>
WEPOCTWSRWLQLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
139.0745

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.866 1.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^PN@@@DBNIMKDfyYm_UUUUUUUXQQjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwq~Op

>  <Molecule Name>
BTM02980

>  <Molecule Name 2>
BTM02980

>  <InChI>
InChI=1S/C32H62O7/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-38-32-29(35)27(33)28(34)30(39-32)31(36)37/h26-30,32-35H,3-25H2,1-2H3,(H,36,37)

>  <InChiKey>
UCSSFCLAGBBICG-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCCCCCCCCCCCCCCCCCOC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H62O7

>  <Major_Isotope_Mass>
558.449554

>  <ALogP>
-7.3129

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02980

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCAKLCDEUPZJOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCCCCCCCCCCCCCCCCCO)C

>  <Precursor_InChI>
InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3

>  <Precursor_InChIKey>
XCAKLCDEUPZJOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.4174

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.7749 -0.75 0.0 0
M  V30 2 O 33.0249 -2.049 0.0 0
M  V30 3 O 34.5249 0.549 0.0 0
M  V30 4 O 32.4759 0.0 0.0 0
M  V30 5 O 35.074 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 C 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 20.7846 -0.75 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 1.299 1.5 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foo@R@HHpP@QddarRRRRRRRRRRRbuUUUUUUUUP@@ !BbscTNOC}m?wp_OA}|Gsp?_A||Gwp_OC}|Gsp__A||Owp_OC}|Gsp__A||Owp_OA}|Gsp?_A||Gwp?Gy?

>  <Molecule Name>
BTM02981

>  <Molecule Name 2>
BTM02981

>  <InChI>
InChI=1S/C26H54O4S/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-30-31(27,28)29/h26H,3-25H2,1-2H3,(H,27,28,29)

>  <InChiKey>
UOVNQLFPMPBRHZ-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCCCCCCCCCCCCCCCCCCCOS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H54O4S

>  <Major_Isotope_Mass>
462.374281

>  <ALogP>
-5.717

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02981

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCAKLCDEUPZJOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCCCCCCCCCCCCCCCCCCCO)C

>  <Precursor_InChI>
InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3

>  <Precursor_InChIKey>
XCAKLCDEUPZJOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.4174

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 8.6602 2.5 0.0 0
M  V30 23 O 7.7942 4.0 0.0 0
M  V30 24 N 13.8564 -0.5 0.0 0 CHG=1
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 14.3564 0.366 0.0 0
M  V30 28 C 14.7224 -0.9999 0.0 0
M  V30 29 C 13.3564 -1.366 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooHJDJJzNVcVjv{pAGYrQIQIQQS[IIQJFSRjjfYjjfjjX@@ !BuwvH_]\Bb@KW_Wx@bGwW@h`BupI~Ox`B_`CW_Wx@bGwW@m\Bb@KW_]^}_`BH_Wx?u?rH?KQ{|wm~@M]}

>  <Molecule Name>
BTM02982

>  <Molecule Name 2>
BTM02982

>  <InChI>
InChI=1S/C18H32N4O8S/c1-22(2,3)7-8-30-16(26)6-9-31-11-13(17(27)20-10-15(24)25)21-14(23)5-4-12(19)18(28)29/h12-13H,4-11,19H2,1-3H3,(H3-,20,21,23,24,25,27,28,29)/p+1

>  <InChiKey>
UHMNQLHCHLWUEM-UHFFFAOYSA-O

>  <SMILES>
O(CC[N+](C)(C)C)C(=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33N4O8S

>  <Major_Isotope_Mass>
465.20191

>  <ALogP>
-3.8246

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02982

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIUAMYPYEUQVEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC[N+](C)(C)C)C(=O)C=C

>  <Precursor_InChI>
InChI=1S/C8H16NO2/c1-5-8(10)11-7-6-9(2,3)4/h5H,1,6-7H2,2-4H3/q+1

>  <Precursor_InChIKey>
AIUAMYPYEUQVEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.1181

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.75 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 C 14.2894 0.0 0.0 0
M  V30 4 C 18.1865 -0.75 0.0 0
M  V30 5 C 12.9903 -0.75 0.0 0
M  V30 6 O 19.4855 0.0 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 23.3826 -0.75 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 C 24.6817 0.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 1.4999 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 27.2798 0.0 0.0 0
M  V30 20 O 23.3826 2.25 0.0 0
M  V30 21 C 25.9807 2.2499 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 28.5788 -0.75 0.0 0
M  V30 24 C 27.2798 1.4999 0.0 0
M  V30 25 O 25.9807 3.7499 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 28.5788 -2.25 0.0 0
M  V30 28 O 29.8778 0.0 0.0 0
M  V30 29 O 28.5788 2.2499 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@J@JZ}dZ}g@DYHddddddhdheLeEjWmUUUUUUUTuT@@ !BR@JW@lb}UsuH@i_|rKuWOT`BepKHoU\}R@JW@kx@rCuWOT`B_e~H?I\B_dCHOT`}UsuW@d`BR@JW@e\}

>  <Molecule Name>
BTM02983

>  <Molecule Name 2>
BTM02983

>  <InChI>
InChI=1S/C22H42O8S/c1-2-3-4-5-6-7-8-9-10-11-15-31-16-14-28-12-13-29-22-19(25)17(23)18(24)20(30-22)21(26)27/h17-20,22-25H,2-16H2,1H3,(H,26,27)

>  <InChiKey>
BIPLQHXRMXGJKD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCSCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O8S

>  <Major_Isotope_Mass>
466.260039

>  <ALogP>
-4.4392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02983

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCSCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-14-18-13-12-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2279

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 S 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmAQ@HHpS`@aPQddarRRRRRRRRuUUUUUT@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM02984

>  <Molecule Name 2>
BTM02984

>  <InChI>
InChI=1S/C16H34O5S2/c1-2-3-4-5-6-7-8-9-10-11-15-22-16-14-20-12-13-21-23(17,18)19/h2-16H2,1H3,(H,17,18,19)

>  <InChiKey>
XFJSLWIBCQUELP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCSCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H34O5S2

>  <Major_Isotope_Mass>
370.184766

>  <ALogP>
-2.8433

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02984

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCSCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-14-18-13-12-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2279

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.75 0.0 0 CHG=1 CFG=2
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 C 14.2894 0.0 0.0 0
M  V30 4 C 15.5884 -2.25 0.0 0
M  V30 5 C 18.1865 -0.75 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 O 19.4855 0.0 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 O 23.3826 -0.75 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=1
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@bDFF@D@eJeuUWUVjjjjjj`B`@ !BuwvH_Wx@u?rH?M]}bGwW?Hc|uwvH_]\Bb@JH_X`BbGvH?Ha}bOp

>  <Molecule Name>
BTM02985

>  <Molecule Name 2>
BTM02985

>  <InChI>
InChI=1S/C17H37O2S/c1-3-4-5-6-7-8-9-10-11-12-16-20(2)17-15-19-14-13-18/h18H,3-17H2,1-2H3/q+1

>  <InChiKey>
RRKSTQXOMZTUGX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC[S+](CCOCCO)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H37O2S

>  <Major_Isotope_Mass>
305.251426

>  <ALogP>
-3.2828

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02985

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCSCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-11-15-19-16-14-18-13-12-17/h17H,2-16H2,1H3

>  <Precursor_InChIKey>
BXSSNHYHHLFNAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2279

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.9999 0.0 0
M  V30 2 N 6.9282 1.4999 0.0 0 CHG=1
M  V30 3 O 6.9282 2.4999 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 5.1961 2.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 O 0.866 -2.0 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 25 O -2.598 1.0 0.0 0
M  V30 26 O -3.4641 -0.4999 0.0 0
M  V30 27 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 9 11
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPhBHL@cS`yzNZxRclbfbbRJRRbTTrbDhkV``bjjjjZH@@ !B_dBW?D`B_dAHoY_|R@IH@e\}RKuH@lb}R@KHoT`Bo`CHOTc|_e~H?Gy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM02986

>  <Molecule Name 2>
BTM02986

>  <InChI>
InChI=1S/C15H20N2O10/c1-16-8-6-7(2-3-9(8)17(23)24)25-4-5-26-15-12(20)10(18)11(19)13(27-15)14(21)22/h2-3,6,10-13,15-16,18-20H,4-5H2,1H3,(H,21,22)

>  <InChiKey>
CGCFOPIMAIKAIR-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(NC)=C([N+]([O-])=O)C=C1)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O10

>  <Major_Isotope_Mass>
388.111795

>  <ALogP>
0.2842

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02986

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTYXFLUCZMDMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(NC)=C([N+]([O-])=O)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c1-10-8-6-7(15-5-4-12)2-3-9(8)11(13)14/h2-3,6,10,12H,4-5H2,1H3

>  <Precursor_InChIKey>
IUTYXFLUCZMDMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 N -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 N -2.598 -1.9999 0.0 0 CHG=1
M  V30 18 O -3.4641 -1.4999 0.0 0
M  V30 19 O -2.598 -2.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyQrBKA`cANQR@HCJ^rRPyIQISKPsejj@Hi`@@ !BbscTNK]}|Kvw_K]}mwrw_[]|_g~w_[]}m{q~_{^}mwvw_Gy?

>  <Molecule Name>
BTM02987

>  <Molecule Name 2>
BTM02987

>  <InChI>
InChI=1S/C9H12N2O7S/c1-10-8-6-7(2-3-9(8)11(12)13)17-4-5-18-19(14,15)16/h2-3,6,10H,4-5H2,1H3,(H,14,15,16)

>  <InChiKey>
JBZCCVVELMEDFT-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(NC)=C([N+]([O-])=O)C=C1)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O7S

>  <Major_Isotope_Mass>
292.036522

>  <ALogP>
1.8801

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM02987

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTYXFLUCZMDMM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(NC)=C([N+]([O-])=O)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c1-10-8-6-7(15-5-4-12)2-3-9(8)11(13)14/h2-3,6,10,12H,4-5H2,1H3

>  <Precursor_InChIKey>
IUTYXFLUCZMDMM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 7.7942 -2.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 6.4951 -2.9999 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 6.4951 -4.5 0.0 0
M  V30 22 N 3.8971 0.0 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 5.1961 2.2499 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 5.1961 3.75 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgPh@OU@`gIZlU^tfyYm_YUyUDijjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_`@wO]]|uwpwOS\}uwq~Os\}MswW_M]|

>  <Molecule Name>
BTM02988

>  <Molecule Name 2>
BTM02988

>  <InChI>
InChI=1S/C16H32N2O10/c19-7-3-17(4-8-20)1-2-18(5-9-21)6-10-27-16-13(24)11(22)12(23)14(28-16)15(25)26/h11-14,16,19-24H,1-10H2,(H,25,26)

>  <InChiKey>
NNUBWDWXXFMUTP-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCO)CCN(CCO)CCO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32N2O10

>  <Major_Isotope_Mass>
412.205695

>  <ALogP>
-3.3435

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02988

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2

>  <Precursor_InChIKey>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1736

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -4.0 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 6.0621 -3.9999 0.0 0
M  V30 4 C 6.9282 -2.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 7.7942 -2.0 0.0 0
M  V30 7 C 6.0621 -1.0 0.0 0
M  V30 8 O 8.6602 -2.5 0.0 0
M  V30 9 C 7.7942 -1.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 0.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 O 6.9282 1.4999 0.0 0
M  V30 21 O 4.3301 -2.9999 0.0 0
M  V30 22 N 2.598 0.0 0.0 0
M  V30 23 C 2.598 0.9999 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 3.4641 1.4999 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 3.4641 2.4999 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgPhDIU@`gM^rU^ySdTtRbfTbrVRLRRDijjjjjjjjj@@ !BbKvH@gx?uwvHoWx?b@I~O}^}bKvHo[Q{|woW@gx?eR?JK}^}mGos^}_|_`CWo]_|upKWo]^}

>  <Molecule Name>
BTM02989

>  <Molecule Name 2>
BTM02989

>  <InChI>
InChI=1S/C16H32N2O10/c19-7-2-17(3-8-20)1-4-18(5-9-21,6-10-22)15-13(25)11(23)12(24)14(28-15)16(26)27/h11-15,19-25H,1-10H2/p+1

>  <InChiKey>
GNIQEFUCUCBFOC-UHFFFAOYSA-O

>  <SMILES>
C(CN(CCO)CC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H33N2O10

>  <Major_Isotope_Mass>
413.21352

>  <ALogP>
-5.1068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02989

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2

>  <Precursor_InChIKey>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1736

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 5.1961 -1.4999 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 4.3301 -2.9999 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 2.598 0.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 3.4641 1.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 3.4641 2.4999 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyQr@NV`cACIr@HrRPyJIIZIIKUUUUUP@@ !B|wbt^Ha}uwvH@ha}b@I~@Ha}u?rH@gx@bGvH@gx?bGvH_X`B_c|

>  <Molecule Name>
BTM02990

>  <Molecule Name 2>
BTM02990

>  <InChI>
InChI=1S/C10H24N2O7S/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-19-20(16,17)18/h13-15H,1-10H2,(H,16,17,18)

>  <InChiKey>
ONJFKHKVNXVLIH-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCO)CCN(CCO)CCO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H24N2O7S

>  <Major_Isotope_Mass>
316.130422

>  <ALogP>
-1.7476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02990

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2

>  <Precursor_InChIKey>
BYACHAOCSIPLCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1736

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.4151 -1.809 0.0 0
M  V30 2 C 5.0029 -1.0 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 O 6.0029 -1.0 0.0 0
M  V30 5 O 4.4151 -0.1909 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 5 6
M  V30 24 1 9 10
M  V30 25 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAJ@LDT[vRuZ@HrQQPiYJIQSJHeARBff@BjjjZb@@ !BDya`zc}~KIa~@Hb}b@JH@hb}bOrHo_C|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM02991

>  <Molecule Name 2>
BTM02991

>  <InChI>
InChI=1S/C13H12O9S/c14-7-8(15)10(11(17)18)22-12(9(7)16)20-4-1-2-6-5(3-4)21-13(19)23-6/h1-3,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
XQRFLTCOHNXCRZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(SC(=O)O2)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O9S

>  <Major_Isotope_Mass>
344.020203

>  <ALogP>
0.3127

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02991

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLYPOVJCSQHITR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(SC(=O)O2)C=C1

>  <Precursor_InChI>
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H

>  <Precursor_InChIKey>
SLYPOVJCSQHITR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.9881

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 17.3205 -1.4999 0.0 0
M  V30 17 O 16.4544 1.0 0.0 0
M  V30 18 O 15.5884 -0.5 0.0 0
M  V30 19 C 14.7224 0.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPI@@@DBNIMK@hlbfbTTrVfaRRRRRRRRPbcUUUUSUUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@_c?W_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM02992

>  <Molecule Name 2>
BTM02992

>  <InChI>
InChI=1S/C27H50O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-26(33)20(2)35-27-23(30)21(28)22(29)24(36-27)25(31)32/h20-24,27-30H,3-19H2,1-2H3,(H,31,32)

>  <InChiKey>
CMKNBARVZCTAIJ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCOC(=O)C(C)OC1OC(C(O)=O)C(C(C1O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H50O9

>  <Major_Isotope_Mass>
518.345483

>  <ALogP>
-6.847

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM02992

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKGRTCZMPQERFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCOC(=O)C(C)O)CC

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20,22H,3-19H2,1-2H3

>  <Precursor_InChIKey>
UKGRTCZMPQERFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0 CFG=2
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 17.3205 -1.4999 0.0 0
M  V30 9 O 16.4544 1.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 14.7224 0.0 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{@r@HHpPT`AFRRGQPiIIIIIIIIZjZjjjjjjEJ@@ !BmGos^}\Bb@KW_]\B_c}~@M]}upKW_]_|uwwW@m]}upKW_]\BuwwW?M]}u?sW_]\BuwwW@m]}

>  <Molecule Name>
BTM02993

>  <Molecule Name 2>
BTM02993

>  <InChI>
InChI=1S/C21H42O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21(22)20(2)27-28(23,24)25/h20H,3-19H2,1-2H3,(H,23,24,25)

>  <InChiKey>
YWYKLLPSMQYNTO-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCOC(=O)C(C)OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H42O6S

>  <Major_Isotope_Mass>
422.27021

>  <ALogP>
-5.2511

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02993

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKGRTCZMPQERFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCOC(=O)C(C)O)CC

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20,22H,3-19H2,1-2H3

>  <Precursor_InChIKey>
UKGRTCZMPQERFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 N 4.3301 0.9999 0.0 0 CHG=1
M  V30 3 O 3.4641 1.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 6.0621 -2.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 6.9282 -1.5 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 16 O 7.7942 -2.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 O 6.0621 0.0 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 9.5262 -2.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 O 7.7942 0.9999 0.0 0
M  V30 24 O 9.5262 -3.0 0.0 0
M  V30 25 O 10.3923 -1.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PhBHL@cSoI[t\xRcdfyeUumfvQJsUhHHjjjjZH@@ !B_dBW@d`B_hCHoY_|R@IH@e\}rKwHoY\BR@IWO[x@rCuH@gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM02994

>  <Molecule Name 2>
BTM02994

>  <InChI>
InChI=1S/C14H18N2O10/c17-4-3-15-7-2-1-6(5-8(7)16(23)24)25-14-11(20)9(18)10(19)12(26-14)13(21)22/h1-2,5,9-12,14-15,17-20H,3-4H2,(H,21,22)

>  <InChiKey>
LTFGCECQKXRPRF-UHFFFAOYSA-N

>  <SMILES>
OCCNC1=C([N+]([O-])=O)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18N2O10

>  <Major_Isotope_Mass>
374.096145

>  <ALogP>
-0.1243

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02994

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UXKLYBMQAHYULT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2

>  <Precursor_InChIKey>
UXKLYBMQAHYULT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 N -0.866 1.0 0.0 0 CHG=1
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 0.0 1.5 0.0 0
M  V30 16 O -1.732 1.5 0.0 0 CHG=-1
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 17 18
M  V30 18 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiQrBNZ`cAG^b@HuOnrRPyIQQJJvBmUPPLP@@ !BmGos^xc|upJHoXc|bKvH?Hb}_`A~Oxc|b@KW_Xa}_`BH?@

>  <Molecule Name>
BTM02995

>  <Molecule Name 2>
BTM02995

>  <InChI>
InChI=1S/C8H10N2O7S/c11-6-1-2-7(8(5-6)10(12)13)9-3-4-17-18(14,15)16/h1-2,5,9,11H,3-4H2,(H,14,15,16)

>  <InChiKey>
YMEAWEDVNKOVLD-UHFFFAOYSA-N

>  <SMILES>
O(CCNC1=C([N+]([O-])=O)C=C(O)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10N2O7S

>  <Major_Isotope_Mass>
278.020872

>  <ALogP>
1.6291

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02995

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UXKLYBMQAHYULT-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2

>  <Precursor_InChIKey>
UXKLYBMQAHYULT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVk^cfjS\lvow]bTuUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_C\}

>  <Molecule Name>
BTM02996

>  <Molecule Name 2>
BTM02996

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(13)5(15)4(14)2-21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

>  <InChiKey>
GHUDYWOSAPLSBB-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)O)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02996

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 O 2.598 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 O 6.0621 1.0 0.0 0
M  V30 20 O 4.3301 3.0 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVkASfnQSQJJYKSQZDRfjjjjjjh@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?u{vH_Wx?

>  <Molecule Name>
BTM02997

>  <Molecule Name 2>
BTM02997

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(14)5(15)4(2-13)21-11-8(18)6(16)7(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

>  <InChiKey>
BKXUYQRZSOZAAH-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)O)OC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02997

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 4.5 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 O 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 O 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 O 6.0621 3.0 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 1.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 4.3301 0.0 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 C 0.866 0.9999 0.0 0
M  V30 17 O 0.866 2.9999 0.0 0
M  V30 18 C 2.598 3.0 0.0 0
M  V30 19 O 0.0 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 2.598 4.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAh@@HIrVkARVjS\lvo\wbTuUUUUUU@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}u?q~Ox`B_c~H_Xa}

>  <Molecule Name>
BTM02998

>  <Molecule Name 2>
BTM02998

>  <InChI>
InChI=1S/C11H20O11/c12-1-3(14)8(4(15)2-13)21-11-7(18)5(16)6(17)9(22-11)10(19)20/h3-9,11-18H,1-2H2,(H,19,20)

>  <InChiKey>
QUQZPUFOTJWFQU-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)OC1OC(C(O)=O)C(C(C1O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O11

>  <Major_Isotope_Mass>
328.100561

>  <ALogP>
-4.0742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02998

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBz]l@cIICeMMLmUUU@@ !BmGos^x`BupJH_X`B_`BH_Wx?b@I~@Ha}b@H

>  <Molecule Name>
BTM02999

>  <Molecule Name 2>
BTM02999

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

>  <InChiKey>
ZFGJAEHXRZEFTP-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM02999

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 O 9.0932 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 3.8971 -3.0 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBE]l@cIIChhmBmUUU@@ !BmGos^}\Bb@KW_]\B_c}~@M]}bGu~O}\Buwt

>  <Molecule Name>
BTM03000

>  <Molecule Name 2>
BTM03000

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

>  <InChiKey>
KPDSGASJKGAXBV-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03000

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 3.9641 0.6339 0.0 0
M  V30 3 O 2.9641 2.366 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglA`HSBESl@cIIChhilmUUU@@ !BPA[JK}]}_`A~Oxa}uwu~Oxc|_c?W?Ha}uwt

>  <Molecule Name>
BTM03001

>  <Molecule Name 2>
BTM03001

>  <InChI>
InChI=1S/C5H12O8S/c6-1-3(8)5(4(9)2-7)13-14(10,11)12/h3-9H,1-2H2,(H,10,11,12)

>  <InChiKey>
JYHTXGIHRGIQLX-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C(CO)O)OS(O)(=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H12O8S

>  <Major_Isotope_Mass>
232.025288

>  <ALogP>
-2.4783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03001

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
42514

>  <Precursor_SMILE>
C(C(C(C(CO)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2

>  <Precursor_InChIKey>
HEBKCHPVOIAQTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 20.7846 -2.25 0.0 0
M  V30 17 O 19.4855 1.5 0.0 0
M  V30 18 O 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPI@@@DBNIMK@hlbfbTTrVfaRRRRRRPbcUUUUSUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]_|_c|wOWx@_c?W_C\}u?pwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03002

>  <Molecule Name 2>
BTM03002

>  <InChI>
InChI=1S/C23H42O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-30-22(29)16(2)31-23-19(26)17(24)18(25)20(32-23)21(27)28/h16-20,23-26H,3-15H2,1-2H3,(H,27,28)

>  <InChiKey>
KFKNWKBHMPKDRK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOC(=O)C(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42O9

>  <Major_Isotope_Mass>
462.282883

>  <ALogP>
-5.695

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03002

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BORJONZPSTVSFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOC(=O)C(C)O

>  <Precursor_InChI>
InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3

>  <Precursor_InChIKey>
BORJONZPSTVSFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2507

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0 CFG=2
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 20.7846 -2.25 0.0 0
M  V30 9 O 19.4855 1.5 0.0 0
M  V30 10 O 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}@r@HHpPT`AFRRGQPiIIIIIIZjZjjjjhTh@@ !B|wbt^Ha}uwvH@hb}_`A~Ox`BbGvH@hb}b@JH_X`BbKvH@ha}b@JHoX`BbGvH@`

>  <Molecule Name>
BTM03003

>  <Molecule Name 2>
BTM03003

>  <InChI>
InChI=1S/C17H34O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-17(18)16(2)23-24(19,20)21/h16H,3-15H2,1-2H3,(H,19,20,21)

>  <InChiKey>
IPGZZOVPXVYVDG-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOC(=O)C(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H34O6S

>  <Major_Isotope_Mass>
366.20761

>  <ALogP>
-4.0991

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03003

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BORJONZPSTVSFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOC(=O)C(C)O

>  <Precursor_InChI>
InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3

>  <Precursor_InChIKey>
BORJONZPSTVSFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2507

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 -7.9999 0.0 0
M  V30 2 C 0.0 -7.4999 0.0 0
M  V30 3 O 0.866 -7.9999 0.0 0
M  V30 4 C 0.0 -6.4999 0.0 0
M  V30 5 O 0.866 -5.9999 0.0 0
M  V30 6 C -0.866 -5.9999 0.0 0
M  V30 7 C 0.866 -5.0 0.0 0
M  V30 8 O -1.732 -6.4999 0.0 0
M  V30 9 C -0.866 -5.0 0.0 0
M  V30 10 N 1.732 -4.5 0.0 0
M  V30 11 C 0.0 -4.4999 0.0 0
M  V30 12 O -1.732 -4.4999 0.0 0
M  V30 13 C 1.732 -3.4999 0.0 0
M  V30 14 O 0.0 -3.4999 0.0 0
M  V30 15 C 2.598 -3.0 0.0 0
M  V30 16 C 0.866 -2.9999 0.0 0
M  V30 17 C 2.598 -2.0 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0
M  V30 20 N 1.732 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPp@IY@`gMVR[efu{WYQJbejjjj@Bjh@@ !Bb@JHoWx@u?rH?Gx@bKu~@M\Bb@JH@m^}_`CW@ox?MwvWoS{_UwwW@kx?UwuW_P

>  <Molecule Name>
BTM03004

>  <Molecule Name 2>
BTM03004

>  <InChI>
InChI=1S/C16H24N2O6/c1-3-18(4-2)10-7-5-9(6-8-10)17-15-13(21)11(19)12(20)14(24-15)16(22)23/h5-8,11-15,17,19-21H,3-4H2,1-2H3,(H,22,23)

>  <InChiKey>
BGWABHDIBMVSAP-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O6

>  <Major_Isotope_Mass>
340.163436

>  <ALogP>
0.5033

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03004

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNGVNLMMEQUVQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(N)C=C1)(CC)CC

>  <Precursor_InChI>
InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

>  <Precursor_InChIKey>
QNGVNLMMEQUVQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1313

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 -9.0 0.0 0
M  V30 2 C 1.299 -7.5 0.0 0
M  V30 3 N 2.598 -6.75 0.0 0
M  V30 4 C 0.0 -6.75 0.0 0
M  V30 5 C 2.598 -5.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 1.299 -4.5 0.0 0
M  V30 8 C 3.8971 -3.0 0.0 0
M  V30 9 C 1.299 -3.0 0.0 0
M  V30 10 C 2.598 -2.25 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}H@DTDf^UvTYZ`@jh@@ !Bo`@H@e]|ROw~Op`BbOwHoTc|bGu~Oxc|bGvH_P

>  <Molecule Name>
BTM03005

>  <Molecule Name 2>
BTM03005

>  <InChI>
InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-11(7-9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)

>  <InChiKey>
MBLHLTGHXCTWAO-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(NC(=O)C)C=C1)(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18N2O

>  <Major_Isotope_Mass>
206.141913

>  <ALogP>
1.9718

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03005

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNGVNLMMEQUVQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(N)C=C1)(CC)CC

>  <Precursor_InChI>
InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3

>  <Precursor_InChIKey>
QNGVNLMMEQUVQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.1313

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.1087 7.583 0.0 0
M  V30 2 C 27.6821 7.1195 0.0 0
M  V30 3 O 26.5674 8.1232 0.0 0
M  V30 4 C 27.3702 5.6523 0.0 0
M  V30 5 O 25.9437 5.1888 0.0 0
M  V30 6 C 28.485 4.6486 0.0 0
M  V30 7 C 25.6318 3.7215 0.0 0
M  V30 8 O 29.9115 5.1121 0.0 0
M  V30 9 C 28.1731 3.1814 0.0 0
M  V30 10 O 24.2052 3.258 0.0 0
M  V30 11 C 26.7465 2.7179 0.0 0
M  V30 12 O 29.2878 2.1777 0.0 0
M  V30 13 C 23.8933 1.7908 0.0 0
M  V30 14 O 26.4346 1.2506 0.0 0
M  V30 15 C 22.4667 1.3273 0.0 0
M  V30 16 N 22.1549 -0.1398 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 23.1586 -1.2546 0.0 0
M  V30 19 N 20.9414 -2.2417 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 C 22.4086 -2.5536 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 1.299 1.5 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVTN@@OD`DBNIMKDfyYm_YguUUUVDTRJZjjjjijjjjjjh@@ !BDq`?L]IP@@xSfIJPOsGRd@BNDybSFEIPte@@ceIPpLY}B@x@ALmTaFCjALm`z`SKXNhDrvCjALm`z`SKXNhDrvCjALm`zie_

>  <Molecule Name>
BTM03006

>  <Molecule Name 2>
BTM03006

>  <InChI>
InChI=1S/C28H52N2O7/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-29-17-18-30(22)19-20-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h21,23-26,28,31-33H,3-20H2,1-2H3,(H,34,35)

>  <InChiKey>
CPHNXRBLLRKVJQ-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(=NCC1)CCCCCCCCCCCCCCC(C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52N2O7

>  <Major_Isotope_Mass>
528.377452

>  <ALogP>
-5.3521

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03006

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVPHZAHGVBYDBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(=NCC1)CCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C22H44N2O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-25/h21,25H,3-20H2,1-2H3

>  <Precursor_InChIKey>
AVPHZAHGVBYDBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.3453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.6318 3.7215 0.0 0
M  V30 2 O 26.0953 2.295 0.0 0
M  V30 3 O 25.1683 5.1481 0.0 0
M  V30 4 O 24.2052 3.258 0.0 0
M  V30 5 O 27.0584 4.1851 0.0 0
M  V30 6 C 23.8933 1.7908 0.0 0
M  V30 7 C 22.4667 1.3273 0.0 0
M  V30 8 N 22.1549 -0.1398 0.0 0
M  V30 9 C 20.7846 -0.75 0.0 0
M  V30 10 C 23.1586 -1.2546 0.0 0
M  V30 11 N 20.9414 -2.2417 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 22.4086 -2.5536 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 1.299 1.5 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwPR@NJ`cA@AFRRGIQQ[IIIIIIJJLmUTuUUUUUP@@ !B`Kga_w?QTiAMsw?QS\?_F[rwLW~{EBn{GzV{EA~enqP_i[lTGzV{EA~enqP_i[lTGzV{EA~eqh@

>  <Molecule Name>
BTM03007

>  <Molecule Name 2>
BTM03007

>  <InChI>
InChI=1S/C22H44N2O4S/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-28-29(25,26)27/h21H,3-20H2,1-2H3,(H,25,26,27)

>  <InChiKey>
SSKBEBCRPMDGQA-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(=NCC1)CCCCCCCCCCCCCCC(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H44N2O4S

>  <Major_Isotope_Mass>
432.302179

>  <ALogP>
-3.7562

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03007

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVPHZAHGVBYDBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(=NCC1)CCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C22H44N2O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-23-17-18-24(22)19-20-25/h21,25H,3-20H2,1-2H3

>  <Precursor_InChIKey>
AVPHZAHGVBYDBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.3453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 N 1.732 -0.4999 0.0 0
M  V30 4 N 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 -1.9999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 N 4.3301 -1.9999 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 N 2.598 -2.9999 0.0 0
M  V30 12 C 4.3301 -2.9999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 0.0 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 3.4641 -3.4999 0.0 0
M  V30 17 C 5.1961 -3.5 0.0 0
M  V30 18 C 6.0621 -2.0 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C 3.4641 -4.4999 0.0 0
M  V30 23 C 5.1961 -4.5 0.0 0
M  V30 24 O 6.0621 -3.0 0.0 0
M  V30 25 C 6.9282 -1.5 0.0 0
M  V30 26 C -0.866 1.0 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 29 C 4.3301 -5.0 0.0 0
M  V30 30 C 6.0621 -5.0 0.0 0
M  V30 31 C 6.9282 -3.5 0.0 0
M  V30 32 O 7.7942 -2.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 O 0.0 1.5 0.0 0
M  V30 35 O -1.732 1.5 0.0 0
M  V30 36 O -2.598 0.0 0.0 0
M  V30 37 C 4.3301 -6.0 0.0 0
M  V30 38 O 6.9282 -4.5 0.0 0
M  V30 39 C 7.7942 -3.0 0.0 0
M  V30 40 C 8.6602 -1.5 0.0 0
M  V30 41 O 6.0621 0.0 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 O 8.6602 -0.5 0.0 0
M  V30 44 C 9.5262 -2.0 0.0 0
M  V30 45 C 6.0621 0.9999 0.0 0
M  V30 46 O 7.7942 0.9999 0.0 0
M  V30 47 O 6.9282 1.4999 0.0 0
M  V30 48 C 5.1961 1.5 0.0 0
M  V30 49 C 8.6602 1.4999 0.0 0
M  V30 50 O 9.5262 0.9999 0.0 0
M  V30 51 C 8.6602 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 25 33
M  V30 33 2 26 34
M  V30 34 1 26 35
M  V30 35 1 27 36
M  V30 36 1 29 37
M  V30 37 2 31 38
M  V30 38 1 31 39
M  V30 39 1 32 40
M  V30 40 1 33 41
M  V30 41 1 33 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 2 45 47
M  V30 47 1 45 48
M  V30 48 1 46 49
M  V30 49 2 49 50
M  V30 50 1 49 51
M  V30 51 1 6 8
M  V30 52 2 12 16
M  V30 53 1 21 27
M  V30 54 1 23 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elvr@`@DLAE@FKLnmohT\ZQU[WXraHQDaDQHRDQDRDQHRLQDRDaLrDRAaDJDJJNMOBefcfejfjbjBjbjZfjZffb@@@ !BBKu~Opa|BKvHoWx?bGpH_C^}BKtHoWx@_g?W@`a|BGpw_M^}?`Bw_Pb}BKtwoWx@oc?W?C\BBGpH_C]|MwpH_@`}u{wW?Pb}_`@woWx@BKu~@@a|MwpH_@a|BKu~@Gx@MwpH_@

>  <Molecule Name>
BTM03008

>  <Molecule Name 2>
BTM03008

>  <InChI>
InChI=1S/C31H36N4O16/c1-11-7-17-18(8-12(11)2)35(9-19(47-14(4)37)25(49-16(6)39)20(48-15(5)38)10-46-13(3)36)27-21(32-17)28(34-31(45)33-27)51-30-24(42)22(40)23(41)26(50-30)29(43)44/h7-8,19-20,22-26,30,40-42H,9-10H2,1-6H3,(H,43,44)

>  <InChiKey>
DTMZPABXLCQDRJ-UHFFFAOYSA-N

>  <SMILES>
CC1=CC2=C(C=C1C)N(CC(C(C(COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)C=3C(C(=NC(N3)=O)OC4OC(C(O)C(O)C4O)C(O)=O)=N2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H36N4O16

>  <Major_Isotope_Mass>
720.212631

>  <ALogP>
0.3687

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03008

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKVDYPHLGLIXAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC2=C(C=C1C)N(CC(C(C(COC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O)C=3C(C(=NC(N3)=O)O)=N2

>  <Precursor_InChI>
InChI=1S/C25H28N4O10/c1-11-7-17-18(8-12(11)2)29(23-21(26-17)24(34)28-25(35)27-23)9-19(37-14(4)31)22(39-16(6)33)20(38-15(5)32)10-36-13(3)30/h7-8,19-20,22H,9-10H2,1-6H3,(H,28,34,35)

>  <Precursor_InChIKey>
VKVDYPHLGLIXAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
544.1805

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 N 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 N 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 14.7224 1.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVTA@@OD`DBNIMKBdfyYm_UVuUUUUQEFjjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03009

>  <Molecule Name 2>
BTM03009

>  <InChI>
InChI=1S/C28H54N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)30-19-18-29-20-21-37-28-25(34)23(32)24(33)26(38-28)27(35)36/h23-26,28-29,32-34H,2-21H2,1H3,(H,30,31)(H,35,36)

>  <InChiKey>
FTNKEWGQTOHZJC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCCCC)NCCNCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H54N2O8

>  <Major_Isotope_Mass>
546.388017

>  <ALogP>
-7.3477

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03009

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWTFEBYZFYIHFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CCCCCCCCCCCCCCCCC)NCCNCCO

>  <Precursor_InChI>
InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h23,25H,2-21H2,1H3,(H,24,26)

>  <Precursor_InChIKey>
KWTFEBYZFYIHFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
370.3559

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 N 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 N 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwQR@NJ`cAC@BLddNRRRfRRRRRRRRuUUMUUUUU@@@ !B|wbt^M]}bGwW@m]}upKW_]\BuwwW@gx@uwwW@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW?M]}upKW_P

>  <Molecule Name>
BTM03010

>  <Molecule Name 2>
BTM03010

>  <InChI>
InChI=1S/C22H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)24-19-18-23-20-21-29-30(26,27)28/h23H,2-21H2,1H3,(H,24,25)(H,26,27,28)

>  <InChiKey>
HMBYKVRLJMAZFJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCCCC)NCCNCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H46N2O5S

>  <Major_Isotope_Mass>
450.312744

>  <ALogP>
-5.7518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03010

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KWTFEBYZFYIHFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CCCCCCCCCCCCCCCCC)NCCNCCO

>  <Precursor_InChI>
InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25/h23,25H,2-21H2,1H3,(H,24,26)

>  <Precursor_InChIKey>
KWTFEBYZFYIHFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
370.3559

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqap@@`PSdmVR[efu{Dijjjjj`@@ !B_`CW@hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}_c|

>  <Molecule Name>
BTM03011

>  <Molecule Name 2>
BTM03011

>  <InChI>
InChI=1S/C9H17NO7/c1-3(2-10)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9,11-13H,2,10H2,1H3,(H,14,15)

>  <InChiKey>
OLIZEGYFYNGFNZ-UHFFFAOYSA-N

>  <SMILES>
O(C(C)CN)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO7

>  <Major_Isotope_Mass>
251.100502

>  <ALogP>
-2.8424

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03011

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C)CN

>  <Precursor_InChI>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

>  <Precursor_InChIKey>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
75.06841

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diFB`AaLH@cIIChejjbj@@ !B|wbt^Ha}uwvH?Ha}_`BH?@

>  <Molecule Name>
BTM03012

>  <Molecule Name 2>
BTM03012

>  <InChI>
InChI=1S/C3H9NO4S/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)

>  <InChiKey>
FUJGHFAISHTYGC-UHFFFAOYSA-N

>  <SMILES>
O(C(C)CN)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H9NO4S

>  <Major_Isotope_Mass>
155.025229

>  <ALogP>
-1.2465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03012

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C)CN

>  <Precursor_InChI>
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

>  <Precursor_InChIKey>
HXKKHQJGJAFBHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
75.06841

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 -6.0 0.0 0
M  V30 2 C 16.4544 -5.0 0.0 0
M  V30 3 O 15.5884 -4.5 0.0 0
M  V30 4 C 17.3205 -4.5 0.0 0
M  V30 5 O 17.3205 -3.4999 0.0 0
M  V30 6 C 18.1865 -4.9999 0.0 0
M  V30 7 C 18.1865 -2.9999 0.0 0
M  V30 8 O 18.1865 -6.0 0.0 0
M  V30 9 C 19.0525 -4.4999 0.0 0
M  V30 10 O 18.1865 -2.0 0.0 0
M  V30 11 C 19.0525 -3.5 0.0 0
M  V30 12 O 19.9185 -4.9999 0.0 0
M  V30 13 C 17.3205 -1.4999 0.0 0
M  V30 14 O 19.9185 -3.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 C 16.4544 0.0 0.0 0
M  V30 18 C 16.4544 -0.9999 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 O 16.4544 -1.9999 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 19.9185 0.9999 0.0 0
M  V30 25 C 20.7846 -0.5 0.0 0
M  V30 26 O 14.7224 1.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 21.6506 0.0 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 23.3826 0.0 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 24.2487 -0.5 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 25.9807 -0.5 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 26.8467 0.0 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 27.7128 -0.5 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 28.5788 0.0 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 29.4448 -0.5 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 30.3108 0.0 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 31.1769 -0.5 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 32.0429 0.0 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 32.9089 -0.5 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 33.7749 0.0 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 C 34.641 -0.5 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 55 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pC@@@DBNIMKDlbnidfyYm_iU^[uUUUUUUUUUQEFjjjjjjifjjjjiZjjjjj@PEiX !Bo`BH@m_|u{v~`C_|B@KW_M^}ohB~@Gx?u?sWo]_|]Oos^}^}PAY_Em_|]Om~@M^}UR}@Em_|]OoWoT@Vu?qt~}^}PA[W?GS{u{u@Em_|]OoWoT@Vu?qt~}^}PA[W?GS{u{u@Em_|]OoWoT@Vu?qt~}^}PAX

>  <Molecule Name>
BTM03013

>  <Molecule Name 2>
BTM03013

>  <InChI>
InChI=1S/C47H84O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(49)56-36-47(35-48,38-58-46-43(53)41(51)42(52)44(59-46)45(54)55)37-57-40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-44,46,48,51-53H,3-16,21-38H2,1-2H3,(H,54,55)/b19-17+,20-18+

>  <InChiKey>
GZUIJXUSUXNXLD-XPWSMXQVSA-N

>  <SMILES>
C(C(COC(CCCCCCC/C=C/CCCCCCCC)=O)(CO)COC1OC(C(O)=O)C(C(C1O)O)O)OC(CCCCCCC/C=C/CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H84O12

>  <Major_Isotope_Mass>
840.596278

>  <ALogP>
-7.2767

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03013

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJXXCOMGRRCAGN-XPWSMXQVSA-N

>  <Precursor_SMILE>
C(C(COC(CCCCCCC/C=C/CCCCCCCC)=O)(CO)CO)OC(CCCCCCC/C=C/CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+

>  <Precursor_InChIKey>
BJXXCOMGRRCAGN-XPWSMXQVSA-N

>  <Precursor_Major_Isotope_Mass>
664.5641

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.1865 -2.9999 0.0 0
M  V30 2 O 19.1865 -2.9999 0.0 0
M  V30 3 O 17.1865 -3.0 0.0 0
M  V30 4 O 18.1865 -2.0 0.0 0
M  V30 5 O 18.1865 -3.9999 0.0 0
M  V30 6 C 17.3205 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 C 18.1865 0.0 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 C 16.4544 -0.9999 0.0 0
M  V30 11 O 19.0525 -0.5 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 O 16.4544 -1.9999 0.0 0
M  V30 14 C 19.9185 0.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 19.9185 0.9999 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 24.2487 -0.5 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 25.1147 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 26.8467 0.0 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 27.7128 -0.5 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 28.5788 0.0 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 29.4448 -0.5 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 30.3108 0.0 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 31.1769 -0.5 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 32.0429 0.0 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 32.9089 -0.5 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 33.7749 0.0 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 34.641 -0.5 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltpIH@HDLBEMCOH`@cIICeHddmEMdddddddddddddddejjjjYjjjjjVjjjjj@PAhX !Buwws^KQxrb~UDKQxu?rH?KQ{uwvH_T@Vu?rH?Gx@uwu~@Ha}u?rH?M]}bGwW?Hc|uwvH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_]_|bOsW_Xa}u?rH?M]}bGwW?Hc|uwvH_P

>  <Molecule Name>
BTM03014

>  <Molecule Name 2>
BTM03014

>  <InChI>
InChI=1S/C41H76O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)48-36-41(35-42,38-50-51(45,46)47)37-49-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42H,3-16,21-38H2,1-2H3,(H,45,46,47)/b19-17+,20-18+

>  <InChiKey>
KOAVWVWLXRZCFA-XPWSMXQVSA-N

>  <SMILES>
C(C(COC(CCCCCCC/C=C/CCCCCCCC)=O)(CO)COS(O)(=O)=O)OC(CCCCCCC/C=C/CCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H76O9S

>  <Major_Isotope_Mass>
744.521005

>  <ALogP>
-5.6808

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03014

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BJXXCOMGRRCAGN-XPWSMXQVSA-N

>  <Precursor_SMILE>
C(C(COC(CCCCCCC/C=C/CCCCCCCC)=O)(CO)CO)OC(CCCCCCC/C=C/CCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+

>  <Precursor_InChIKey>
BJXXCOMGRRCAGN-XPWSMXQVSA-N

>  <Precursor_Major_Isotope_Mass>
664.5641

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 1.299 1.5 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foAp@@HIrVkIMrsZ~jjjjlISUUUUUUUUUT@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_Gx?

>  <Molecule Name>
BTM03015

>  <Molecule Name 2>
BTM03015

>  <InChI>
InChI=1S/C24H46O7/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h18-22,24-27H,3-17H2,1-2H3,(H,28,29)

>  <InChiKey>
SBRMYRPMMYMDDC-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCC(C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O7

>  <Major_Isotope_Mass>
446.324354

>  <ALogP>
-5.0089

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03015

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNWHHMBRJJOGFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC(C)C)O

>  <Precursor_InChI>
InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3

>  <Precursor_InChIKey>
WNWHHMBRJJOGFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2922

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 18.1865 -0.75 0.0 0
M  V30 9 C 16.8874 0.0 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnm@R@HHpP@QddarRRRRRRRbuUUUUUT@@ !BmGos^}_|bOsW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}_`@

>  <Molecule Name>
BTM03016

>  <Molecule Name 2>
BTM03016

>  <InChI>
InChI=1S/C18H38O4S/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-23(19,20)21/h18H,3-17H2,1-2H3,(H,19,20,21)

>  <InChiKey>
WWKJSUQDMGKSIF-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCC(C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O4S

>  <Major_Isotope_Mass>
350.249081

>  <ALogP>
-3.413

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03016

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNWHHMBRJJOGFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC(C)C)O

>  <Precursor_InChI>
InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3

>  <Precursor_InChIKey>
WNWHHMBRJJOGFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2922

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 N 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXA@@H`DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03017

>  <Molecule Name 2>
BTM03017

>  <InChI>
InChI=1S/C23H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-16-14-17(25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h18-21,23-24,26-28H,2-16H2,1H3,(H,29,30)

>  <InChiKey>
VGPTVCRIFDYJKN-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCNCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H43NO8

>  <Major_Isotope_Mass>
461.298867

>  <ALogP>
-5.8091

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03017

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HKJKXDULJBGDED-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCNCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20/h18H,2-16H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
HKJKXDULJBGDED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 N 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Q`@BR@abSZvjjjjjuSUUUUUP@@ !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM03018

>  <Molecule Name 2>
BTM03018

>  <InChI>
InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-18(22)21-17-19(23)24/h20H,2-17H2,1H3,(H,21,22)(H,23,24)

>  <InChiKey>
GRUPRNVKAWPKAD-UHFFFAOYSA-N

>  <SMILES>
O=C(CCNCCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H38N2O3

>  <Major_Isotope_Mass>
342.288243

>  <ALogP>
-4.8435

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03018

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HKJKXDULJBGDED-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCNCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20/h18H,2-16H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
HKJKXDULJBGDED-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 N 1.299 0.0 0.0 0 CHG=1
M  V30 3 O 0.0 -0.7499 0.0 0 CHG=-1
M  V30 4 C 1.299 1.4999 0.0 0
M  V30 5 C 0.0 2.25 0.0 0
M  V30 6 C 2.598 2.2499 0.0 0
M  V30 7 N -1.299 1.5 0.0 0
M  V30 8 C 0.0 3.75 0.0 0
M  V30 9 C 2.598 3.7499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C 1.299 4.4999 0.0 0
M  V30 12 C -1.299 4.5 0.0 0
M  V30 13 O -2.598 3.75 0.0 0
M  V30 14 C -3.8971 1.5 0.0 0
M  V30 15 C -3.8971 4.5 0.0 0
M  V30 16 O -3.8971 0.0 0.0 0
M  V30 17 C -5.1961 2.25 0.0 0
M  V30 18 C -3.8971 6.0 0.0 0
M  V30 19 C -5.1961 3.75 0.0 0
M  V30 20 O -6.4951 1.5 0.0 0
M  V30 21 O -2.598 6.75 0.0 0
M  V30 22 O -5.1961 6.75 0.0 0
M  V30 23 O -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPHBHL@`wlejvDh{HihhdihUELhaJBehHHjjjZH@@ !B_`CW@h`BbKu~@Gx?bOrH@hb}_`BHoX`B_c~Ho]]}bKvH?Gx?_c}~@Hb}bKt

>  <Molecule Name>
BTM03019

>  <Molecule Name 2>
BTM03019

>  <InChI>
InChI=1S/C13H16N2O8/c1-5-3-2-4-6(15(21)22)7(5)14-12-10(18)8(16)9(17)11(23-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
MWWMWFXJIPUHMG-UHFFFAOYSA-N

>  <SMILES>
CC1=CC=CC([N+]([O-])=O)=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16N2O8

>  <Major_Isotope_Mass>
328.090665

>  <ALogP>
0.6629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03019

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FCMRHMPITHLLLA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC=CC([N+]([O-])=O)=C1N

>  <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
FCMRHMPITHLLLA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0585

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]LAHXDNISdfye[aUhHHf@@ !Bu?sW_Wx@bOsW?Ha}_`A~@Hc|u?rH?Gx@bGt

>  <Molecule Name>
BTM03020

>  <Molecule Name 2>
BTM03020

>  <InChI>
InChI=1S/C9H10N2O3/c1-6-4-3-5-8(11(13)14)9(6)10-7(2)12/h3-5H,1-2H3,(H,10,12)

>  <InChiKey>
VWGWKZKGMNQBIK-UHFFFAOYSA-N

>  <SMILES>
CC1=CC=CC([N+]([O-])=O)=C1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O3

>  <Major_Isotope_Mass>
194.069142

>  <ALogP>
2.1314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03020

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FCMRHMPITHLLLA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC=CC([N+]([O-])=O)=C1N

>  <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
FCMRHMPITHLLLA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0585

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.0525 -3.5 0.0 0
M  V30 2 C 18.1865 -3.0 0.0 0
M  V30 3 O 17.3205 -3.5 0.0 0
M  V30 4 C 18.1865 -2.0 0.0 0
M  V30 5 O 17.3205 -1.4999 0.0 0
M  V30 6 C 19.0525 -1.5 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 O 19.9185 -2.0 0.0 0
M  V30 9 C 19.0525 -0.4999 0.0 0
M  V30 10 O 16.4544 0.0 0.0 0
M  V30 11 C 18.1865 0.0 0.0 0
M  V30 12 O 19.9185 0.0 0.0 0
M  V30 13 C 15.5884 -0.5 0.0 0
M  V30 14 O 18.1865 0.9999 0.0 0
M  V30 15 C 15.5884 -1.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 16.3974 -2.0877 0.0 0
M  V30 18 C 14.7794 -2.0877 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 16.0884 -3.0388 0.0 0
M  V30 21 O 13.8283 -1.7787 0.0 0
M  V30 22 C 15.0884 -3.0388 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 O 14.5006 -3.8478 0.0 0
M  V30 25 O 12.9903 1.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@dbnalbfbTTrVfbRbJaRRRRRRPbfUSUUUUUUUMUUUUU@@@ !BYV}_FUP{PBYekqR{WqeTnt@fYZ}e[vi`UCmKAD@fO}GFPEP{S]APTc_|PBXq@Fi`UCm@IeP{PBYTNt@fUCm@IeP{PBYTNt@fUCm@IeP{

>  <Molecule Name>
BTM03021

>  <Molecule Name 2>
BTM03021

>  <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19(25-21(31)18(29)16-38-25)39-28-24(34)22(32)23(33)26(40-28)27(35)36/h18-19,21-26,28-29,31-34H,2-17H2,1H3,(H,35,36)

>  <InChiKey>
WMEBTERDIPTZDG-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(O)C1O)C(OC2OC(C(O)=O)C(C(C2O)O)O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O12

>  <Major_Isotope_Mass>
578.330227

>  <ALogP>
-7.1071

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03021

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.9153 -0.9736 0.0 0
M  V30 2 C 20.9643 -0.6646 0.0 0
M  V30 3 O 20.7564 0.3134 0.0 0
M  V30 4 C 20.2211 -1.3337 0.0 0
M  V30 5 O 19.2701 -1.0247 0.0 0
M  V30 6 C 20.4291 -2.3119 0.0 0
M  V30 7 C 18.5269 -1.6939 0.0 0
M  V30 8 O 21.3801 -2.6209 0.0 0
M  V30 9 C 19.6859 -2.981 0.0 0
M  V30 10 O 17.5759 -1.3848 0.0 0
M  V30 11 C 18.7349 -2.672 0.0 0
M  V30 12 O 19.8938 -3.9592 0.0 0
M  V30 13 C 17.368 -0.4067 0.0 0
M  V30 14 O 17.9917 -3.3411 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 18.0371 0.3364 0.0 0
M  V30 17 O 16.559 0.9945 0.0 0
M  V30 18 C 15.5884 -0.5 0.0 0
M  V30 19 O 19.0316 0.2318 0.0 0
M  V30 20 C 17.5371 1.2024 0.0 0
M  V30 21 O 15.5884 -1.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.9903 1.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@dbfalbfbTTrVfbfeRfRRRRRRPb`VSUUUUUUUMUUUUU@@@ !BTh|@tQLgOxyRcyNg@MDSis|NTh~RctuPDr]_qopHtP@{Rp@NrpPfWv}jNtmoZae@NtmoZcmK[vh{Rv}jNtmoZcmK[vh{Rv}jNtmoZcmK

>  <Molecule Name>
BTM03022

>  <Molecule Name 2>
BTM03022

>  <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-16-18(29)24-25(19(30)17-38-24)39-28-23(34)21(32)22(33)26(40-28)27(35)36/h18-19,21-26,28-30,32-34H,2-17H2,1H3,(H,35,36)

>  <InChiKey>
MNGQOJSBCQIQIS-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(O)C1OC2OC(C(O)=O)C(C(C2O)O)O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O12

>  <Major_Isotope_Mass>
578.330227

>  <ALogP>
-7.1071

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03022

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.7409 4.2566 0.0 0
M  V30 2 C 20.7464 4.1521 0.0 0
M  V30 3 O 20.1586 4.9611 0.0 0
M  V30 4 C 20.3396 3.2385 0.0 0
M  V30 5 O 19.3451 3.134 0.0 0
M  V30 6 C 20.9274 2.4295 0.0 0
M  V30 7 C 18.9384 2.2205 0.0 0
M  V30 8 O 21.9219 2.534 0.0 0
M  V30 9 C 20.5207 1.516 0.0 0
M  V30 10 O 17.9438 2.1159 0.0 0
M  V30 11 C 19.5262 1.4114 0.0 0
M  V30 12 O 21.1085 0.707 0.0 0
M  V30 13 C 17.5371 1.2024 0.0 0
M  V30 14 O 19.1194 0.4979 0.0 0
M  V30 15 C 16.559 0.9945 0.0 0
M  V30 16 C 18.0371 0.3364 0.0 0
M  V30 17 O 15.8158 1.6636 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 17.368 -0.4067 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 O 15.5884 -1.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 O 12.9903 1.0 0.0 0
M  V30 26 C 12.1243 -0.5 0.0 0
M  V30 27 C 11.2583 0.0 0.0 0
M  V30 28 C 10.3923 -0.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.7942 0.0 0.0 0
M  V30 32 C 6.9282 -0.5 0.0 0
M  V30 33 C 6.0621 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 9 11
M  V30 41 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaYPC@@@DBNIMK@dbfadfyYm^y~umUUUUDTbRZjjjjjjijjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}OC]D@fU}K~I?FOuEMcqOhOuDSzEKPOuDSzC}QD~`?TQOhOuDSzC}QD~`?TQOhOuDSzC}Q

>  <Molecule Name>
BTM03023

>  <Molecule Name 2>
BTM03023

>  <InChI>
InChI=1S/C28H50O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-16-18(29)25-21(31)19(17-38-25)39-28-24(34)22(32)23(33)26(40-28)27(35)36/h18-19,21-26,28-29,31-34H,2-17H2,1H3,(H,35,36)

>  <InChiKey>
VLEJWOTTXSOJLI-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(OC2OC(C(O)=O)C(C(C2O)O)O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O12

>  <Major_Isotope_Mass>
578.330227

>  <ALogP>
-7.1071

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03023

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.3205 -0.5 0.0 0
M  V30 2 O 16.8205 -1.366 0.0 0
M  V30 3 O 17.8205 0.366 0.0 0
M  V30 4 O 16.4544 0.0 0.0 0
M  V30 5 O 18.1865 -1.0 0.0 0
M  V30 6 C 15.5884 -0.5 0.0 0
M  V30 7 C 15.5884 -1.5 0.0 0
M  V30 8 C 14.7224 0.0 0.0 0
M  V30 9 O 16.3974 -2.0877 0.0 0
M  V30 10 C 14.7794 -2.0877 0.0 0
M  V30 11 O 13.8564 -0.5 0.0 0
M  V30 12 C 16.0884 -3.0388 0.0 0
M  V30 13 O 13.8283 -1.7787 0.0 0
M  V30 14 C 15.0884 -3.0388 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 O 14.5006 -3.8478 0.0 0
M  V30 17 O 12.9903 1.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPIH@HDLBAECO@`@cIIChhdhbhTdddddeiXmUUUTuUUUUP@@ !BPc@g]GlkHFTfOwlkHFVN_s?F^ASOSTtP?W\`YW|qIc}xEBAe^AP`YW`THFUxEBAe^AP`YW`THFUxEBAe^AP

>  <Molecule Name>
BTM03024

>  <Molecule Name 2>
BTM03024

>  <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)29-17-19(31-32(26,27)28)22-21(25)18(23)16-30-22/h18-19,21-23,25H,2-17H2,1H3,(H,26,27,28)

>  <InChiKey>
PFHGOOYODJYAAL-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(O)C1O)C(OS(O)(=O)=O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O9S

>  <Major_Isotope_Mass>
482.254954

>  <ALogP>
-5.5112

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03024

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.0237 2.6418 0.0 0
M  V30 2 O 17.0019 2.4338 0.0 0
M  V30 3 O 15.0456 2.8497 0.0 0
M  V30 4 O 15.8158 1.6636 0.0 0
M  V30 5 O 16.2316 3.6199 0.0 0
M  V30 6 C 16.559 0.9945 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 17.5371 1.2024 0.0 0
M  V30 9 O 17.368 -0.4067 0.0 0
M  V30 10 C 15.5884 -0.5 0.0 0
M  V30 11 O 17.9438 2.1159 0.0 0
M  V30 12 C 18.0371 0.3364 0.0 0
M  V30 13 O 15.5884 -1.5 0.0 0
M  V30 14 C 14.7224 0.0 0.0 0
M  V30 15 O 13.8564 -0.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 O 12.9903 1.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPIH@HDLBAECG@`@cIIChhiiTidddddddIhmUUUTuUUUUP@@ !BCvKZH@@qDr]RStBY_S^NOpQTOsFTNqe@XFTDUFAeIe|DUFAeAEQ`YPQTXFTDUFAeAEQ`YPQTXFTDUFAeAEP

>  <Molecule Name>
BTM03025

>  <Molecule Name 2>
BTM03025

>  <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)29-16-18(23)21-22(19(24)17-30-21)31-32(26,27)28/h18-19,21-24H,2-17H2,1H3,(H,26,27,28)

>  <InChiKey>
NSKZFPLMKRYUGM-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(O)C1OS(O)(=O)=O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O9S

>  <Major_Isotope_Mass>
482.254954

>  <ALogP>
-5.5112

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03025

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.9384 2.2205 0.0 0
M  V30 2 O 19.0429 1.2259 0.0 0
M  V30 3 O 18.8338 3.215 0.0 0
M  V30 4 O 17.9438 2.1159 0.0 0
M  V30 5 O 19.9329 2.325 0.0 0
M  V30 6 C 17.5371 1.2024 0.0 0
M  V30 7 C 16.559 0.9945 0.0 0
M  V30 8 C 18.0371 0.3364 0.0 0
M  V30 9 O 15.8158 1.6636 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 17.368 -0.4067 0.0 0
M  V30 12 C 15.5884 -0.5 0.0 0
M  V30 13 O 15.5884 -1.5 0.0 0
M  V30 14 C 14.7224 0.0 0.0 0
M  V30 15 O 13.8564 -0.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 O 12.9903 1.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPIH@HDLBAECG@`@cIIChhmididdddddeHhmUUUTuUUUUP@@ !BpKgaOuKPO}D@corHeMmMtDBYtEHDUAe@XJTDUFBeIe|DUFBeAEQ`iPQTXJTDUFBeAEQ`iPQTXJTDUFBeAEP

>  <Molecule Name>
BTM03026

>  <Molecule Name 2>
BTM03026

>  <InChI>
InChI=1S/C22H42O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)29-16-18(23)22-21(25)19(17-30-22)31-32(26,27)28/h18-19,21-23,25H,2-17H2,1H3,(H,26,27,28)

>  <InChiKey>
ILDXHULCNJSYQN-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(OS(O)(=O)=O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O9S

>  <Major_Isotope_Mass>
482.254954

>  <ALogP>
-5.5112

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03026

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
29335

>  <Precursor_SMILE>
C1(OCC(O)C1O)C(O)COC(CCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3

>  <Precursor_InChIKey>
IYFATESGLOUGBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
402.2981

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 C -3.8971 4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 23 N -3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 11 15
M  V30 24 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@F`Qpt\ejdrsJl}kNiu`mUUUUUMU@@@ !Bb@I~@Ha}u?pAOz`Bm{u~`@b]BIwW@hc|m?rh@m]}_hA~@Ha}_c?W@m\B_c|

>  <Molecule Name>
BTM03027

>  <Molecule Name 2>
BTM03027

>  <InChI>
InChI=1S/C14H23NO8/c15-5-6-1-3-7(4-2-6)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h6-11,14,16-18H,1-5,15H2,(H,19,20)

>  <InChiKey>
XCACLWYOCFMMOZ-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)CN)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23NO8

>  <Major_Isotope_Mass>
333.142367

>  <ALogP>
-2.2087

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03027

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GYDJEQRTZSCIOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)CN)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)

>  <Precursor_InChIKey>
GYDJEQRTZSCIOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.1102

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.4999 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 C 5.1961 -6.75 0.0 0
M  V30 15 N 6.4951 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}L@D\EwHheDdhjiMjjijh@@ !BPk\CepAAOuxb]?qh@y]@odB~Pk\?Woqh@DD|r@

>  <Molecule Name>
BTM03028

>  <Molecule Name 2>
BTM03028

>  <InChI>
InChI=1S/C10H18N2O3/c11-5-7-1-3-8(4-2-7)10(15)12-6-9(13)14/h7-8H,1-6,11H2,(H,12,15)(H,13,14)

>  <InChiKey>
YMCSSDCHZOSZNV-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)CN)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18N2O3

>  <Major_Isotope_Mass>
214.131742

>  <ALogP>
-1.2431

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03028

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GYDJEQRTZSCIOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)CN)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)

>  <Precursor_InChIKey>
GYDJEQRTZSCIOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
157.1102

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 O 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 O 14.2894 1.5 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwAH@@HIrVk^bdwKMkzvjjjISUUUUTuUUU@@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}R@I~PLb}R@KHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM03029

>  <Molecule Name 2>
BTM03029

>  <InChI>
InChI=1S/C20H36O9/c1-2-3-4-5-6-7-8-9-10-11-14(21)27-12-13-28-20-17(24)15(22)16(23)18(29-20)19(25)26/h15-18,20,22-24H,2-13H2,1H3,(H,25,26)

>  <InChiKey>
RLYLPOOLCAVGIM-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H36O9

>  <Major_Isotope_Mass>
420.235933

>  <ALogP>
-4.6788

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03029

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTXGTHVAWRBISV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3

>  <Precursor_InChIKey>
CTXGTHVAWRBISV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.2038

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 9.5262 1.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fje@r@HHpSd`AFRRGIJYIIIIKUTuUUT@@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM03030

>  <Molecule Name 2>
BTM03030

>  <InChI>
InChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-14(15)19-12-13-20-21(16,17)18/h2-13H2,1H3,(H,16,17,18)

>  <InChiKey>
UEMWBMYIKJPSCU-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OCCOS(O)(=O)=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H28O6S

>  <Major_Isotope_Mass>
324.16066

>  <ALogP>
-3.0829

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03030

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTXGTHVAWRBISV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3

>  <Precursor_InChIKey>
CTXGTHVAWRBISV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.2038

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.9282 -1.4999 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 6.9282 -3.4999 0.0 0
M  V30 32 C 6.9282 -4.5 0.0 0
M  V30 33 C 7.7942 -4.9999 0.0 0
M  V30 34 C 7.7942 -6.0 0.0 0
M  V30 35 C 8.6602 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\XA@@O@DBNIMKHdfyYm_VuUUUUQEFjjjjijjiijj@PfSd !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_Gx@uwq~@@`B_`@H@gx@B@H

>  <Molecule Name>
BTM03031

>  <Molecule Name 2>
BTM03031

>  <InChI>
InChI=1S/C26H45NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)27-18-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h6-7,9-10,21-24,26,29-31H,2-5,8,11-19H2,1H3,(H,27,28)(H,32,33)/b7-6-,10-9-

>  <InChiKey>
NAIMHVYGNXQSIO-HZJYTTRNSA-N

>  <SMILES>
C(CCCCCCC/C=C\C/C=C\CCCCC)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H45NO8

>  <Major_Isotope_Mass>
499.314517

>  <ALogP>
-3.4253

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03031

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQXDGUVSAAQARU-HZJYTTRNSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C/C=C\CCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

>  <Precursor_InChIKey>
KQXDGUVSAAQARU-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
323.2824

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 14.7224 1.0 0.0 0
M  V30 11 C 13.8564 -0.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 -1.4999 0.0 0
M  V30 21 C 6.0621 -2.0 0.0 0
M  V30 22 C 6.0621 -3.0 0.0 0
M  V30 23 C 6.9282 -3.4999 0.0 0
M  V30 24 C 6.9282 -4.5 0.0 0
M  V30 25 C 7.7942 -4.9999 0.0 0
M  V30 26 C 7.7942 -6.0 0.0 0
M  V30 27 C 8.6602 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkaR@NPQ`d`AFRRGIJYIIIIIIIKUTuUTtuTADTj@ !B|wbt^Ha}uwvH?Ha}b@JH_Wx?bOrH_X`BbGvH?Ha}b@JH_Xc|_`BH?Gx@upI~@M_|_`CW?@

>  <Molecule Name>
BTM03032

>  <Molecule Name 2>
BTM03032

>  <InChI>
InChI=1S/C20H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-

>  <InChiKey>
YYORXTRIISNOCK-HZJYTTRNSA-N

>  <SMILES>
C(CCCCCCC/C=C\C/C=C\CCCCC)(NCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H37NO5S

>  <Major_Isotope_Mass>
403.239244

>  <ALogP>
-1.8294

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03032

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQXDGUVSAAQARU-HZJYTTRNSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C/C=C\CCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

>  <Precursor_InChIKey>
KQXDGUVSAAQARU-HZJYTTRNSA-N

>  <Precursor_Major_Isotope_Mass>
323.2824

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.5 0.0 0
M  V30 2 C 25.9807 3.75 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.25 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.5 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.25 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 N 23.3827 -0.75 0.0 0 CHG=1
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 22.6327 -2.049 0.0 0
M  V30 15 C 24.1327 -2.049 0.0 0
M  V30 16 O 25.9807 -2.25 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 0.0 0.0 0
M  V30 19 N 18.1865 -0.75 0.0 0
M  V30 20 C 16.8875 0.0 0.0 0
M  V30 21 O 16.8875 1.5 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIIBJMUUUUUSUUUUP@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW?Hb}|wbt^Gx@bOrHoX`BbKu~Ox`BbKvH@hb}b@JHoXc|bKvH@hb}bOrHoX`B

>  <Molecule Name>
BTM03033

>  <Molecule Name 2>
BTM03033

>  <InChI>
InChI=1S/C25H48N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(28)26-17-15-18-27(2,3)24-22(31)20(29)21(30)23(34-24)25(32)33/h20-24,29-31H,4-18H2,1-3H3,(H-,26,28,32,33)/p+1

>  <InChiKey>
BQMJKEQRFLNRKB-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCCCCCC)(=O)NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H49N2O7

>  <Major_Isotope_Mass>
489.353977

>  <ALogP>
-7.1717

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03033

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IFYDWYVPVAMGRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)(=O)NCCCN(C)C

>  <Precursor_InChI>
InChI=1S/C19H40N2O/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(2)3/h4-18H2,1-3H3,(H,20,22)

>  <Precursor_InChIKey>
IFYDWYVPVAMGRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.314

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuPp@IY@`gMVR[efu{WDjJVjjjh@J@@@ !Bb@JHoWx@u?rH@gx@bKu~@M\Bb@JH?M^}_`B~w}_|M{uWOU_|u{t

>  <Molecule Name>
BTM03034

>  <Molecule Name 2>
BTM03034

>  <InChI>
InChI=1S/C12H16N2O6/c13-5-1-3-6(4-2-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

>  <InChiKey>
AXPWHDXNTQRYGD-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)N)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16N2O6

>  <Major_Isotope_Mass>
284.100836

>  <ALogP>
-1.0337

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03034

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBCKQZAAMUWICA-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)N

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

>  <Precursor_InChIKey>
CBCKQZAAMUWICA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmuH@DTDf^Uqej@B@@ !B_`CW?H`Bu{u~w}]|msuWOU_|Mst

>  <Molecule Name>
BTM03035

>  <Molecule Name 2>
BTM03035

>  <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)

>  <InChiKey>
CHMBIJAOCISYEW-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)N)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10N2O

>  <Major_Isotope_Mass>
150.079313

>  <ALogP>
0.4348

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03035

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBCKQZAAMUWICA-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)N

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

>  <Precursor_InChIKey>
CBCKQZAAMUWICA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.775 -0.75 0.0 0
M  V30 2 C 32.4759 0.0 0.0 0
M  V30 3 O 32.4759 1.5 0.0 0
M  V30 4 C 31.1769 -0.75 0.0 0
M  V30 5 O 29.8779 0.0 0.0 0
M  V30 6 C 31.1769 -2.25 0.0 0
M  V30 7 C 28.5788 -0.75 0.0 0
M  V30 8 O 32.4759 -3.0 0.0 0
M  V30 9 C 29.8779 -3.0 0.0 0
M  V30 10 N 27.2798 0.0 0.0 0 CHG=1
M  V30 11 C 28.5788 -2.25 0.0 0
M  V30 12 O 29.8779 -4.5 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 C 28.0298 1.299 0.0 0
M  V30 15 C 26.5298 1.299 0.0 0
M  V30 16 O 27.2798 -3.0 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3827 -0.75 0.0 0
M  V30 19 N 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 O 20.7846 -2.25 0.0 0
M  V30 22 C 19.4855 0.0 0.0 0
M  V30 23 C 18.1865 -0.75 0.0 0
M  V30 24 C 16.8875 0.0 0.0 0
M  V30 25 C 15.5884 -0.75 0.0 0
M  V30 26 C 14.2894 0.0 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 11.6913 0.0 0.0 0
M  V30 29 C 10.3923 -0.75 0.0 0
M  V30 30 C 9.0932 0.0 0.0 0
M  V30 31 C 7.7942 -0.75 0.0 0
M  V30 32 C 6.4951 0.0 0.0 0
M  V30 33 C 5.1961 -0.75 0.0 0
M  V30 34 C 3.8971 0.0 0.0 0
M  V30 35 C 2.598 -0.75 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 1.299 1.5 0.0 0
M  V30 38 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIIIJBJMUUUUUSUUUUUT@@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW@hb}|wbt^Gx@b@JHoXc|bKu~Ox`BbKvH@hb}b@JHoX`BbKvH?Hb}b@JHoX`BbKvH?Hb}_`@

>  <Molecule Name>
BTM03036

>  <Molecule Name 2>
BTM03036

>  <InChI>
InChI=1S/C29H56N2O7/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-23(32)30-20-17-21-31(3,4)28-26(35)24(33)25(34)27(38-28)29(36)37/h22,24-28,33-35H,5-21H2,1-4H3,(H-,30,32,36,37)/p+1

>  <InChiKey>
WNZPHGSIGQHHSL-UHFFFAOYSA-O

>  <SMILES>
O=C(NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H57N2O7

>  <Major_Isotope_Mass>
545.416577

>  <ALogP>
-6.6825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03036

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NZXVYLJKFYSEPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCCN(C)C)CCCCCCCCCCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C23H48N2O/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)24-20-17-21-25(3)4/h22H,5-21H2,1-4H3,(H,24,26)

>  <Precursor_InChIKey>
NZXVYLJKFYSEPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.3766

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 4.5 0.0 0
M  V30 2 C 31.1769 3.7499 0.0 0
M  V30 3 O 29.8778 4.4999 0.0 0
M  V30 4 C 31.1769 2.25 0.0 0
M  V30 5 O 29.8778 1.4999 0.0 0
M  V30 6 C 32.4759 1.5 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 33.7749 2.25 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 O 28.5788 -0.75 0.0 0
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 33.7749 -0.7499 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 31.1769 -2.25 0.0 0
M  V30 15 C 25.9807 -0.75 0.0 0
M  V30 16 C 24.6817 0.0 0.0 0
M  V30 17 O 23.3826 -0.75 0.0 0
M  V30 18 C 22.0836 0.0 0.0 0
M  V30 19 O 22.0836 1.5 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPI@@@DBNIMK@ddfyYm_UmUUUUTQQjjjjjfjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_Gx@MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03037

>  <Molecule Name 2>
BTM03037

>  <InChI>
InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(28)34-19-17-20-35-27-24(31)22(29)23(30)25(36-27)26(32)33/h22-25,27,29-31H,2-20H2,1H3,(H,32,33)

>  <InChiKey>
UBKYTHSEHWBGPI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H50O9

>  <Major_Isotope_Mass>
518.345483

>  <ALogP>
-6.6948

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03037

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFNPSNDNZSCBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCC(=O)OCCCO

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h22H,2-20H2,1H3

>  <Precursor_InChIKey>
TVFNPSNDNZSCBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 O 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 22.0836 1.5 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{@r@HHpPR`AFRRGIISIIIIIIIIZjijjjjjh@@ !Bu@^KA?A|mwsp__C||Gwp_OA}_g?p?OA}|Gsp__C||Gwp_OA}|Osp__A||Gwp?OA}|Gsp__A|

>  <Molecule Name>
BTM03038

>  <Molecule Name 2>
BTM03038

>  <InChI>
InChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(22)26-19-17-20-27-28(23,24)25/h2-20H2,1H3,(H,23,24,25)

>  <InChiKey>
KWDWTZRBDQVFPV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H42O6S

>  <Major_Isotope_Mass>
422.27021

>  <ALogP>
-5.0989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03038

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFNPSNDNZSCBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCC(=O)OCCCO

>  <Precursor_InChI>
InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)24-20-17-19-22/h22H,2-20H2,1H3

>  <Precursor_InChIKey>
TVFNPSNDNZSCBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
342.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8875 -3.0 0.0 0
M  V30 2 C 15.5884 -2.25 0.0 0
M  V30 3 O 15.5884 -0.75 0.0 0
M  V30 4 C 14.2894 -3.0 0.0 0
M  V30 5 O 12.9904 -2.25 0.0 0
M  V30 6 C 14.2894 -4.5 0.0 0
M  V30 7 C 11.6913 -3.0 0.0 0
M  V30 8 O 15.5884 -5.25 0.0 0
M  V30 9 C 12.9904 -5.25 0.0 0
M  V30 10 O 10.3923 -2.25 0.0 0
M  V30 11 C 11.6913 -4.5 0.0 0
M  V30 12 O 12.9904 -6.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 10.3923 -5.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 O 9.0932 1.5 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 12.9904 -0.75 0.0 0
M  V30 20 C 12.4413 1.299 0.0 0
M  V30 21 C 10.9413 1.299 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 14.2894 0.0 0.0 0
M  V30 24 C 6.4952 -3.0 0.0 0
M  V30 25 C 6.4952 -4.5 0.0 0
M  V30 26 O 5.1961 -5.25 0.0 0
M  V30 27 C 5.1961 -6.75 0.0 0
M  V30 28 C 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg`h@H`PSdmVBv^QSQJJYKSQRYGIHRfjjjjfjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@_c?W_@c|w|fUxC\}_`CW_C\}uwpwO]]|

>  <Molecule Name>
BTM03039

>  <Molecule Name 2>
BTM03039

>  <InChI>
InChI=1S/C17H31NO10/c1-4-26-7-5-6-18-14(23)13(17(2,3)8-19)28-16-11(22)9(20)10(21)12(27-16)15(24)25/h9-13,16,19-22H,4-8H2,1-3H3,(H,18,23)(H,24,25)

>  <InChiKey>
YCOOPPLSZOLSOS-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)(=O)NCCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31NO10

>  <Major_Isotope_Mass>
409.194796

>  <ALogP>
-2.4976

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03039

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCOCC

>  <Precursor_InChI>
InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)

>  <Precursor_InChIKey>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.1627

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -0.75 0.0 0
M  V30 2 C 19.4856 0.0 0.0 0
M  V30 3 O 19.4856 1.5 0.0 0
M  V30 4 C 18.1865 -0.75 0.0 0
M  V30 5 O 16.8875 0.0 0.0 0
M  V30 6 C 18.1865 -2.25 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 O 19.4856 -3.0 0.0 0
M  V30 9 C 16.8875 -3.0 0.0 0
M  V30 10 O 14.2894 0.0 0.0 0
M  V30 11 C 15.5884 -2.25 0.0 0
M  V30 12 O 16.8875 -4.5 0.0 0
M  V30 13 C 12.9904 -0.75 0.0 0
M  V30 14 O 14.2894 -3.0 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 12.4413 1.299 0.0 0
M  V30 18 C 10.9413 1.299 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 O 9.0932 1.5 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 6.4952 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 O 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg`h@J`PSdmVRV^QSQJJYKZQRsIIHRfjjjjjijjh@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}l?at~Gy_R@I~PLb}R@KHoT`BrKuH@lb}

>  <Molecule Name>
BTM03040

>  <Molecule Name 2>
BTM03040

>  <InChI>
InChI=1S/C17H31NO10/c1-4-26-7-5-6-18-14(23)13(22)17(2,3)8-27-16-11(21)9(19)10(20)12(28-16)15(24)25/h9-13,16,19-22H,4-8H2,1-3H3,(H,18,23)(H,24,25)

>  <InChiKey>
IZKQZFZUVMRDDE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(COC1OC(C(O)=O)C(C(C1O)O)O)(C)C)O)(=O)NCCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31NO10

>  <Major_Isotope_Mass>
409.194796

>  <ALogP>
-2.4976

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03040

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCOCC

>  <Precursor_InChI>
InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)

>  <Precursor_InChIKey>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.1627

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -0.75 0.0 0
M  V30 2 O 14.8384 -2.049 0.0 0
M  V30 3 O 16.3384 0.549 0.0 0
M  V30 4 O 14.2894 0.0 0.0 0
M  V30 5 O 16.8875 -1.5 0.0 0
M  V30 6 C 12.9904 -0.75 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 9 C 12.4413 1.299 0.0 0
M  V30 10 C 10.9413 1.299 0.0 0
M  V30 11 O 10.3923 -2.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 O 9.0932 1.5 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 O 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyar@KPQ`bcQ@DYIH\iEKLddejjjZjjGJ@@ !B|wbt^Ha}uwvH?Ha}b@Jt^?M{_`BH_Wx?b@JH_Xc|bGvH@ha}b@H

>  <Molecule Name>
BTM03041

>  <Molecule Name 2>
BTM03041

>  <InChI>
InChI=1S/C11H23NO7S/c1-4-18-7-5-6-12-10(14)9(13)11(2,3)8-19-20(15,16)17/h9,13H,4-8H2,1-3H3,(H,12,14)(H,15,16,17)

>  <InChiKey>
XGOAZFJWVUDEFO-UHFFFAOYSA-N

>  <SMILES>
C(C(C(COS(O)(=O)=O)(C)C)O)(=O)NCCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H23NO7S

>  <Major_Isotope_Mass>
313.119523

>  <ALogP>
-0.9017

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03041

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCOCC

>  <Precursor_InChI>
InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)

>  <Precursor_InChIKey>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.1627

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 8.3432 -1.7009 0.0 0
M  V30 3 O 9.8432 -4.299 0.0 0
M  V30 4 O 10.3923 -2.25 0.0 0
M  V30 5 O 7.7942 -3.75 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 O 9.0932 1.5 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0
M  V30 11 C 12.9904 -0.75 0.0 0
M  V30 12 C 12.4413 1.299 0.0 0
M  V30 13 C 10.9413 1.299 0.0 0
M  V30 14 C 6.4952 0.0 0.0 0
M  V30 15 O 14.2894 0.0 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 O 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyar@IPQ``gQ@DYIH]EEId\dejijjjjEJ@@ !BeR}_Eha}_`A~Oxa}uwu~Oxc|u?rt^?M{bGwW_Xc|bGvH@ha}b@H

>  <Molecule Name>
BTM03042

>  <Molecule Name 2>
BTM03042

>  <InChI>
InChI=1S/C11H23NO7S/c1-4-18-7-5-6-12-10(14)9(11(2,3)8-13)19-20(15,16)17/h9,13H,4-8H2,1-3H3,(H,12,14)(H,15,16,17)

>  <InChiKey>
PFGGYIMSTAJLJC-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)OS(O)(=O)=O)(=O)NCCCOCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H23NO7S

>  <Major_Isotope_Mass>
313.119523

>  <ALogP>
-0.9017

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03042

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCCOCC

>  <Precursor_InChI>
InChI=1S/C11H23NO4/c1-4-16-7-5-6-12-10(15)9(14)11(2,3)8-13/h9,13-14H,4-8H2,1-3H3,(H,12,15)

>  <Precursor_InChIKey>
MRAMPOPITCOOIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
233.1627

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 1.299 1.5 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 3.8971 4.5 0.0 0
M  V30 13 O 3.8971 6.0 0.0 0
M  V30 14 C 2.598 6.75 0.0 0
M  V30 15 O 2.598 8.25 0.0 0
M  V30 16 C 1.299 6.0 0.0 0
M  V30 17 C 1.299 9.0 0.0 0
M  V30 18 O 1.299 4.5 0.0 0
M  V30 19 C 0.0 6.75 0.0 0
M  V30 20 C 1.299 10.5 0.0 0
M  V30 21 C 0.0 8.25 0.0 0
M  V30 22 O -1.299 6.0 0.0 0
M  V30 23 O 2.598 11.25 0.0 0
M  V30 24 O 0.0 11.25 0.0 0
M  V30 25 O -1.299 9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 11 12
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAH@@HLzMV}GdTRbbQrTRbfTRmIJuAPEUUTtP@@ !Bo\bBRE?~PKx}RIvW`da|eq~~_xDCMu}~OU\BMu}~OU\}RKtw@e]__e}~PGx}U}uW

>  <Molecule Name>
BTM03043

>  <Molecule Name 2>
BTM03043

>  <InChI>
InChI=1S/C16H20O9/c1-7(2)23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-7,10-13,16-19H,1-2H3,(H,20,21)

>  <InChiKey>
LTSORVZFXZCVQP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)OC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O9

>  <Major_Isotope_Mass>
356.110732

>  <ALogP>
-0.425

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03043

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)OC(C)C

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

>  <Precursor_InChIKey>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@r@HHpPu`AFRRGQIYSJRTmP@SU@@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@bc]?b@

>  <Molecule Name>
BTM03044

>  <Molecule Name 2>
BTM03044

>  <InChI>
InChI=1S/C10H12O6S/c1-7(2)15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-7H,1-2H3,(H,12,13,14)

>  <InChiKey>
FECXXMVMCWJAAO-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC=C(C=C1)OS(O)(=O)=O)OC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O6S

>  <Major_Isotope_Mass>
260.035459

>  <ALogP>
0.9844

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03044

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=CC=C(C=C1)O)OC(C)C

>  <Precursor_InChI>
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

>  <Precursor_InChIKey>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0786

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 15.5884 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 14.7224 -1.9999 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 O 14.7224 -2.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXA@@O@DBNIMKBdfyYm_YUuUUUUDTZjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_`@wOP`BuwrHoS\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM03045

>  <Molecule Name 2>
BTM03045

>  <InChI>
InChI=1S/C28H55NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30)20-22-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h23-26,28,30-33H,2-22H2,1H3,(H,34,35)

>  <InChiKey>
OGOHJEVQIBDBBX-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCO)CCCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H55NO8

>  <Major_Isotope_Mass>
533.392768

>  <ALogP>
-7.0508

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03045

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3

>  <Precursor_InChIKey>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.3606

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 3.5 0.0 0
M  V30 2 C 13.8564 2.4999 0.0 0
M  V30 3 O 12.9903 2.0 0.0 0
M  V30 4 C 14.7224 1.9999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 15.5884 2.4999 0.0 0
M  V30 7 C 15.5884 0.4999 0.0 0
M  V30 8 O 15.5884 3.4999 0.0 0
M  V30 9 C 16.4544 1.9999 0.0 0
M  V30 10 N 15.5884 -0.5 0.0 0 CHG=1
M  V30 11 C 16.4544 0.9999 0.0 0
M  V30 12 O 17.3205 2.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 C 15.5884 -1.4999 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 17.3205 0.4999 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 14.7224 -2.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 18.1865 0.0 0.0 0
M  V30 21 O 14.7224 -2.9999 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXA@HI@DBNMOLbiIrJZIQSJQYKIEIIIIIIHQQjjjjjjjjjjjj@@@ !B_g~wo_A}|Gq~_?A}m{wp__A|_g}~_xlxuCcp?_A}OrfUXOA|bs`?EoC}|Gsp__A||Gwp_OC}|Gsp?_A||Gwp_OA}|Gsp?_A|

>  <Molecule Name>
BTM03046

>  <Molecule Name 2>
BTM03046

>  <InChI>
InChI=1S/C28H55NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(19-21-30,20-22-31)27-25(34)23(32)24(33)26(37-27)28(35)36/h23-27,30-34H,2-22H2,1H3/p+1

>  <InChiKey>
LGZLXKUCCBLXGO-UHFFFAOYSA-O

>  <SMILES>
C(C[N+](CCO)(CCCCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H56NO8

>  <Major_Isotope_Mass>
534.400593

>  <ALogP>
-8.8141

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03046

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3

>  <Precursor_InChIKey>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.3606

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 15.5884 -1.5 0.0 0
M  V30 10 C 14.7224 0.0 0.0 0
M  V30 11 C 14.7224 -1.9999 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 O 14.7224 -2.9999 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgaR@NPQ`a`AFRRGIQIKIIIIIIIKUUUUUUUUP@@ !B|wbt^Ha}uwvH@ha}bOq~@Ha}u?rH@m]}bGvH?Ha}b@JH_Xc|bGvH@ha}bOrH_X`BbGvH?Ha}b@H

>  <Molecule Name>
BTM03047

>  <Molecule Name 2>
BTM03047

>  <InChI>
InChI=1S/C22H47NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-28-29(25,26)27/h24H,2-22H2,1H3,(H,25,26,27)

>  <InChiKey>
COOMXGGECCWNBG-UHFFFAOYSA-N

>  <SMILES>
C(CN(CCO)CCCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H47NO5S

>  <Major_Isotope_Mass>
437.317495

>  <ALogP>
-5.4549

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03047

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(CCO)CCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3

>  <Precursor_InChIKey>
NDLNTMNRNCENRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.3606

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 N -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHLtAAoYKUlIQvQSQQIIPjJYQBTEKPPQUUTtP@@ !BupKWoWx@u?rH@m^}_`A~@M\Bb@JH@gx@u{wW?Gx?u?q~@M^}u{vH?M_|u?p

>  <Molecule Name>
BTM03048

>  <Molecule Name 2>
BTM03048

>  <InChI>
InChI=1S/C12H15N3O8/c13-4-1-2-5(6(3-4)15(21)22)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
DXIHJNWKPDBYQJ-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1)N)[N+](=O)[O-])C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.5247

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03048

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)N)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2

>  <Precursor_InChIKey>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 N -0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -3.4999 0.0 0
M  V30 13 O 0.0 -4.4999 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 0.866 -5.0 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 0.866 -6.0 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 O 0.0 -6.4999 0.0 0
M  V30 22 O 1.732 -6.5 0.0 0
M  V30 23 O 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHLTAAoYKUlIQrS\snrs[HiARtDAUUUMD@@ !Bb@JHoWx@u?rH@m^}_`A~@H`BbOrHoWx?bOrH_Wx@bGu~Ox`Bb@KWoXb}bKt

>  <Molecule Name>
BTM03049

>  <Molecule Name 2>
BTM03049

>  <InChI>
InChI=1S/C12H15N3O8/c13-5-2-1-4(3-6(5)15(21)22)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
NVOKKIJKKRTJEY-UHFFFAOYSA-N

>  <SMILES>
NC1=C(C=C(C=C1)NC2OC(C(O)C(O)C2O)C(O)=O)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.5247

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03049

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)N)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2

>  <Precursor_InChIKey>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAH[PPxeNR[fUVEV``bX@@ !B|Kwp_Gy?|Gvwo_A|_g}~_?B}m{vwoWy?|Gp

>  <Molecule Name>
BTM03050

>  <Molecule Name 2>
BTM03050

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-7-3-2-6(9)4-8(7)11(13)14/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
BSEMKFUQYHGCFY-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1)N)[N+](=O)[O-])C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
0.9438

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03050

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)N)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2

>  <Precursor_InChIKey>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.5 0.0 0
M  V30 2 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 3 O 6.0621 0.0 0.0 0 CHG=-1
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 N 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAHYPPxeNR[f]vFV``JX@@ !B_g?po[^}_g~w_OB}m?vw_[]|mwrwoWy?mwp

>  <Molecule Name>
BTM03051

>  <Molecule Name 2>
BTM03051

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-6-2-3-7(9)8(4-6)11(13)14/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
MGVDUDAXURKVCE-UHFFFAOYSA-N

>  <SMILES>
NC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
0.9438

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03051

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)N)[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,7-8H2

>  <Precursor_InChIKey>
HVHNMNGARPCGGD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 20.7846 -2.25 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKODfyYm_mUUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03052

>  <Molecule Name 2>
BTM03052

>  <InChI>
InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(25)17-31-24-21(28)19(26)20(27)22(32-24)23(29)30/h18-22,24-28H,2-17H2,1H3,(H,29,30)

>  <InChiKey>
OIXWTZXEXVVYJP-UHFFFAOYSA-N

>  <SMILES>
O(CC(O)CCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O8

>  <Major_Isotope_Mass>
462.319268

>  <ALogP>
-6.8728

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03052

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3

>  <Precursor_InChIKey>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -5.25 0.0 0
M  V30 2 C 24.6817 -4.4999 0.0 0
M  V30 3 O 23.3826 -5.25 0.0 0
M  V30 4 C 24.6817 -3.0 0.0 0
M  V30 5 O 23.3826 -2.25 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 O 27.2798 0.0 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 24.6817 1.4999 0.0 0
M  V30 15 C 20.7846 -2.2499 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 22.0836 -2.9999 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMK@dfyYm^wUUUUQEFjjjjjjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}BOsW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03053

>  <Molecule Name 2>
BTM03053

>  <InChI>
InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h18-22,24-28H,2-17H2,1H3,(H,29,30)

>  <InChiKey>
OPQVKCQKCWIVKS-UHFFFAOYSA-N

>  <SMILES>
OCC(OC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O8

>  <Major_Isotope_Mass>
462.319268

>  <ALogP>
-6.8728

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03053

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3

>  <Precursor_InChIKey>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0 CFG=1
M  V30 8 O 13.8564 -1.5 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}AR@HHpS`@cIICeLdddddddmUUUUUUTFD@@ !BmGos^x`BupJH_Xc|_`BH_Xc|bGvH?Ha}b@JH_Xc|bGvH?Ha}b@JH_X`BbGvH?@

>  <Molecule Name>
BTM03054

>  <Molecule Name 2>
BTM03054

>  <InChI>
InChI=1S/C18H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(19)17-23-24(20,21)22/h18-19H,2-17H2,1H3,(H,20,21,22)

>  <InChiKey>
DWWGUWAIWQFVRM-UHFFFAOYSA-N

>  <SMILES>
O(CC(O)CCCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O5S

>  <Major_Isotope_Mass>
366.243995

>  <ALogP>
-5.2769

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03054

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3

>  <Precursor_InChIKey>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0 CFG=2
M  V30 7 C 20.7846 -2.2499 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 O 19.4855 -2.9999 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}AR@HHpPP@cIIChedddddddmUUUUUUTJT@@ !Bu@^KA{]||Grw_Wy?mwsp?[]}mwrw_[]|mwvw_K]}mwrw?[]|mwvw_K_}mwrw_P

>  <Molecule Name>
BTM03055

>  <Molecule Name 2>
BTM03055

>  <InChI>
InChI=1S/C18H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(17-19)23-24(20,21)22/h18-19H,2-17H2,1H3,(H,20,21,22)

>  <InChiKey>
LNIMLXQINLVXFJ-UHFFFAOYSA-N

>  <SMILES>
OCC(OS(O)(=O)=O)CCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H38O5S

>  <Major_Isotope_Mass>
366.243995

>  <ALogP>
-5.2769

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03055

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h18-20H,2-17H2,1H3

>  <Precursor_InChIKey>
XWAMHGPDZOVVND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.2871

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 4.3301 -0.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@j@HHppVoAbd@QddeRTRbfTQgKUUUUMP@@ !BUR}_Eha}_`CW?Gx@u?rwoWz@u?rH?K_|uwu~`Gx@_c?W@m_|

>  <Molecule Name>
BTM03056

>  <Molecule Name 2>
BTM03056

>  <InChI>
InChI=1S/C8H14O10S/c9-3-4(10)6(7(12)13)18-8(5(3)11)17-1-2-19(14,15)16/h3-6,8-11H,1-2H2,(H,12,13)(H,14,15,16)

>  <InChiKey>
KGLZYTIWONMYCU-UHFFFAOYSA-N

>  <SMILES>
S(CCOC1OC(C(O)=O)C(C(C1O)O)O)(=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H14O10S

>  <Major_Isotope_Mass>
302.030768

>  <ALogP>
-2.6233

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03056

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUMDYPCJJOFFON-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CCO)(=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

>  <Precursor_InChIKey>
SUMDYPCJJOFFON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
125.9986

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 O -0.4999 0.366 0.0 0
M  V30 10 O 0.4999 -1.366 0.0 0
M  V30 11 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTNPHSBFU@HxHrRPyJQZjV@@ !BaK_[mpAlOvp@XpAl@FL@[HRwv{\

>  <Molecule Name>
BTM03057

>  <Molecule Name 2>
BTM03057

>  <InChI>
InChI=1S/C2H6O7S2/c3-10(4,5)2-1-9-11(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)

>  <InChiKey>
KHEVPDFAQFJIGK-UHFFFAOYSA-N

>  <SMILES>
S(CCOS(O)(=O)=O)(=O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C2H6O7S2

>  <Major_Isotope_Mass>
205.955495

>  <ALogP>
-1.0274

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03057

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUMDYPCJJOFFON-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CCO)(=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

>  <Precursor_InChIKey>
SUMDYPCJJOFFON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
125.9986

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 N 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -1.732 2.5 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -2.598 3.0 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -3.4641 1.5 0.0 0
M  V30 17 C -2.598 4.0 0.0 0
M  V30 18 C -3.4641 2.5 0.0 0
M  V30 19 O -4.3301 1.0 0.0 0
M  V30 20 O -1.732 4.5 0.0 0
M  V30 21 O -3.4641 4.5 0.0 0
M  V30 22 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`H@D@Yir\ejdwLkvs[He^btDDUUTtP@@ !B_c~H_]^}u?q~Owx@u{wWo]_|_c~woWz@u?rH?K_|u{u~`Gx@_c?W?M\B

>  <Molecule Name>
BTM03058

>  <Molecule Name 2>
BTM03058

>  <InChI>
InChI=1S/C13H15NO8/c14-11(18)5-3-1-2-4-6(5)21-13-9(17)7(15)8(16)10(22-13)12(19)20/h1-4,7-10,13,15-17H,(H2,14,18)(H,19,20)

>  <InChiKey>
AEMUKQHDNNVAES-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=CC=C1C(=O)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.8935

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03058

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKZKKFZAGNVIMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=CC=C1C(=O)N

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)

>  <Precursor_InChIKey>
SKZKKFZAGNVIMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -3.4999 0.0 0
M  V30 2 C 19.9185 -2.9999 0.0 0
M  V30 3 O 19.0525 -3.4999 0.0 0
M  V30 4 C 19.9185 -1.9999 0.0 0
M  V30 5 O 19.0525 -1.4999 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -2.0 0.0 0
M  V30 9 C 20.7846 -0.4999 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.9185 0.0 0.0 0
M  V30 12 O 21.6506 0.0 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 19.9185 1.0 0.0 0
M  V30 15 C 17.3205 -1.4999 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 18.1295 -2.0877 0.0 0
M  V30 18 C 16.5114 -2.0877 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 17.8205 -3.0388 0.0 0
M  V30 21 O 15.5604 -1.7787 0.0 0
M  V30 22 C 16.8205 -3.0388 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 16.2327 -3.8478 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbnalbfbTTrVfbRbJaRRRRRRRPbfUSUUUUUUUMUUUUUT@@@ !BYV}_FUP{PBYekqR{WqeTnt@fYZ}e[vi`UCmKAD@fO}GFPEP{S]APTc_|PBXq@Fi`UCm@IeP{PBYTNt@fUCm@IeP{PBYTNt@fUCm@IeP{PBYTNp

>  <Molecule Name>
BTM03059

>  <Molecule Name 2>
BTM03059

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-19-21(27-23(33)20(31)18-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h20-21,23-28,30-31,33-36H,2-19H2,1H3,(H,37,38)

>  <InChiKey>
WIVAHOKLCFMIBH-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1O)O)C(OC2OC(C(O)=O)C(C(C2O)O)O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03059

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.4729 4.2566 0.0 0
M  V30 2 C 22.4784 4.1521 0.0 0
M  V30 3 O 21.8906 4.9611 0.0 0
M  V30 4 C 22.0717 3.2385 0.0 0
M  V30 5 O 21.0772 3.134 0.0 0
M  V30 6 C 22.6595 2.4295 0.0 0
M  V30 7 C 20.6704 2.2205 0.0 0
M  V30 8 O 23.654 2.534 0.0 0
M  V30 9 C 22.2527 1.516 0.0 0
M  V30 10 O 19.6759 2.1159 0.0 0
M  V30 11 C 21.2582 1.4114 0.0 0
M  V30 12 O 22.8405 0.707 0.0 0
M  V30 13 C 19.2692 1.2024 0.0 0
M  V30 14 O 20.8515 0.4979 0.0 0
M  V30 15 C 18.291 0.9945 0.0 0
M  V30 16 C 19.7692 0.3364 0.0 0
M  V30 17 O 17.5479 1.6636 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 19.1 -0.4067 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfadfyYm^y~umUUUUTQRIIjjjjjjjfjjjjjj@@@ !BOsFMSyLXteC_LYMhcT~SFEIPwsD?LP@Ndqc|BIP{SUA@f]ARAEPYPFAeAEQ`YRY_AEQ`YPQTXFTDUFAeAEQ`YPQTXFTDUFAeAEQ`YPQTXFTDU@

>  <Molecule Name>
BTM03060

>  <Molecule Name 2>
BTM03060

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)39-18-20(31)27-23(33)21(19-40-27)41-30-26(36)24(34)25(35)28(42-30)29(37)38/h20-21,23-28,30-31,33-36H,2-19H2,1H3,(H,37,38)

>  <InChiKey>
XYNLAYDJNBLCGB-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1O)OC2OC(C(O)=O)C(C(C2O)O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03060

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.6474 -0.9736 0.0 0
M  V30 2 C 22.6963 -0.6646 0.0 0
M  V30 3 O 22.4884 0.3134 0.0 0
M  V30 4 C 21.9532 -1.3337 0.0 0
M  V30 5 O 21.0021 -1.0247 0.0 0
M  V30 6 C 22.1611 -2.3119 0.0 0
M  V30 7 C 20.259 -1.6939 0.0 0
M  V30 8 O 23.1122 -2.6209 0.0 0
M  V30 9 C 21.418 -2.981 0.0 0
M  V30 10 O 19.3079 -1.3848 0.0 0
M  V30 11 C 20.4669 -2.672 0.0 0
M  V30 12 O 21.6259 -3.9592 0.0 0
M  V30 13 C 19.1 -0.4067 0.0 0
M  V30 14 O 19.7238 -3.3411 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 C 19.7692 0.3364 0.0 0
M  V30 17 O 18.291 0.9945 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 O 20.7637 0.2318 0.0 0
M  V30 20 C 19.2692 1.2024 0.0 0
M  V30 21 O 17.3205 -1.4999 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 O 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 43 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]PC@@@DBNIMK@dbfalbfbTTrVfbfeRfRRRRRRRPb`VSUUUUUUUMUUUUUT@@@ !BTh|@tQLgOxyRcyNg@MDSis|NTh~RctuPDr]_qopHtP@{Rp@NrpPfWv}jNtmoZae@NtmoZcmK[vh{Rv}jNtmoZcmK[vh{Rv}jNtmoZcmK[vh{Rp

>  <Molecule Name>
BTM03061

>  <Molecule Name 2>
BTM03061

>  <InChI>
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)39-18-20(31)26-27(21(32)19-40-26)41-30-25(36)23(34)24(35)28(42-30)29(37)38/h20-21,23-28,30-32,34-36H,2-19H2,1H3,(H,37,38)

>  <InChiKey>
OTMZTYSDXNVEOT-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1OC2OC(C(O)=O)C(C(C2O)O)O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H54O12

>  <Major_Isotope_Mass>
606.361527

>  <ALogP>
-7.6831

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03061

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 17.3205 -1.4999 0.0 0
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 O 18.1295 -2.0877 0.0 0
M  V30 10 C 16.5114 -2.0877 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 17.8205 -3.0388 0.0 0
M  V30 13 O 15.5604 -1.7787 0.0 0
M  V30 14 C 16.8205 -3.0388 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 16.2327 -3.8478 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECO@`@cIIChhdhbhTddddddeiXmUUUTuUUUUU@@@ !BPc@g]GlkHFTfOwlkHFVN_s?F^ASOSTtP_W\`YW|qIc}xEBAe^AP`YW`THFUxEBAe^AP`YW`THFUxEBAe^AP`YW`T

>  <Molecule Name>
BTM03062

>  <Molecule Name 2>
BTM03062

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-19-21(33-34(28,29)30)24-23(27)20(25)18-32-24/h20-21,23-25,27H,2-19H2,1H3,(H,28,29,30)

>  <InChiKey>
VCZZOSBMYSFSTI-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1O)O)C(OS(O)(=O)=O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03062

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.6704 2.2205 0.0 0
M  V30 2 O 20.7749 1.2259 0.0 0
M  V30 3 O 20.5659 3.215 0.0 0
M  V30 4 O 19.6759 2.1159 0.0 0
M  V30 5 O 21.6649 2.325 0.0 0
M  V30 6 C 19.2692 1.2024 0.0 0
M  V30 7 C 18.291 0.9945 0.0 0
M  V30 8 C 19.7692 0.3364 0.0 0
M  V30 9 O 17.5479 1.6636 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0
M  V30 11 O 19.1 -0.4067 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhmididddddddeHhmUUUTuUUUUU@@@ !BpKgaOuKPO}D@corHeMmMtDBYtEHDUAe@XJTDUFBeIe|DUFBeAEQ`iPQTXJTDUFBeAEQ`iPQTXJTDUFBeAEQ`iPQT

>  <Molecule Name>
BTM03063

>  <Molecule Name 2>
BTM03063

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)31-18-20(25)24-23(27)21(19-32-24)33-34(28,29)30/h20-21,23-25,27H,2-19H2,1H3,(H,28,29,30)

>  <InChiKey>
WVTYCTQJAXBPCF-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1O)OS(O)(=O)=O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03063

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 17.7558 2.6418 0.0 0
M  V30 2 O 18.7339 2.4338 0.0 0
M  V30 3 O 16.7776 2.8497 0.0 0
M  V30 4 O 17.5479 1.6636 0.0 0
M  V30 5 O 17.9637 3.6199 0.0 0
M  V30 6 C 18.291 0.9945 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 C 19.2692 1.2024 0.0 0
M  V30 9 O 19.1 -0.4067 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 O 19.6759 2.1159 0.0 0
M  V30 12 C 19.7692 0.3364 0.0 0
M  V30 13 O 17.3205 -1.4999 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 O 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPIH@HDLBAECG@`@cIIChhiiTiddddddddIhmUUUTuUUUUU@@@ !BCvKZH@@qDr]RStBY_S^NOpQTOsFTNqe@XFTDUFAeIe|DUFAeAEQ`YPQTXFTDUFAeAEQ`YPQTXFTDUFAeAEQ`YPQT

>  <Molecule Name>
BTM03064

>  <Molecule Name 2>
BTM03064

>  <InChI>
InChI=1S/C24H46O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)31-18-20(25)23-24(21(26)19-32-23)33-34(28,29)30/h20-21,23-26H,2-19H2,1H3,(H,28,29,30)

>  <InChiKey>
UJMALHVMOAESOX-UHFFFAOYSA-N

>  <SMILES>
C1(OCC(C1OS(O)(=O)=O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H46O9S

>  <Major_Isotope_Mass>
510.286254

>  <ALogP>
-6.0872

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03064

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
27396

>  <Precursor_SMILE>
C1(OCC(C1O)O)C(O)COC(CCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3

>  <Precursor_InChIKey>
HVUMOYIDDBPOLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
430.3294

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.0467 -0.8364 0.0 0
M  V30 2 C 4.3776 -0.0932 0.0 0
M  V30 3 C 4.5467 -1.7024 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 C 3.5686 -1.4945 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 2.8254 -2.1636 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 O 1.732 -0.5 0.0 0
M  V30 10 O 3.0333 -3.1418 0.0 0
M  V30 11 O 1.8744 -1.8546 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 1.1312 -2.5237 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O 0.1802 -2.2147 0.0 0
M  V30 16 C 1.3391 -3.5019 0.0 0
M  V30 17 C -0.5629 -2.8838 0.0 0
M  V30 18 O 2.2902 -3.8109 0.0 0
M  V30 19 C 0.596 -4.171 0.0 0
M  V30 20 C -1.5139 -2.5748 0.0 0
M  V30 21 C -0.355 -3.862 0.0 0
M  V30 22 O 0.8039 -5.1491 0.0 0
M  V30 23 O -1.7218 -1.5967 0.0 0
M  V30 24 O -2.2571 -3.2439 0.0 0
M  V30 25 O -1.0981 -4.5311 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 4 5
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik`j@L\EIShu[tX@aJUV[umfv\DRVjifjjjij`@@ !Btd|?L]mKFY~NOx~MIqOPc]D?IrrNOx~MtHtqor^lctvN@L?MtS|gkJ\lFANOSX}M

>  <Molecule Name>
BTM03065

>  <Molecule Name 2>
BTM03065

>  <InChI>
InChI=1S/C13H19NO10S/c1-2-22-13(21)14-4-25-3-5(14)11(20)24-12-8(17)6(15)7(16)9(23-12)10(18)19/h5-9,12,15-17H,2-4H2,1H3,(H,18,19)

>  <InChiKey>
FZAUHBCZVMHDGT-UHFFFAOYSA-N

>  <SMILES>
S1CC(N(C1)C(OCC)=O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19NO10S

>  <Major_Isotope_Mass>
381.072967

>  <ALogP>
-1.3227

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03065

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBJWOGLKABXFJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1CC(N(C1)C(OCC)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)

>  <Precursor_InChIKey>
XBJWOGLKABXFJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0408

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.9128 0.3364 0.0 0
M  V30 2 C 5.4128 1.2024 0.0 0
M  V30 3 C 5.2436 -0.4067 0.0 0
M  V30 4 N 4.4346 0.9945 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=2
M  V30 6 C 3.6915 1.6636 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 3.8994 2.6418 0.0 0
M  V30 9 O 2.7404 1.3546 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 N 3.4641 -1.5 0.0 0
M  V30 12 C 1.9973 2.0237 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 C 1.0462 1.7147 0.0 0
M  V30 15 C 2.598 -2.9999 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 4 6
M  V30 6 1 5 7 CFG=1
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 4 5
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqQR@LJxJW``BDiUYoWlDjjYjijAJ@@ !Btd|?L]mKfY~NOt}MIqMPS]D?IrrNOt}MTDtgKHx@Stt

>  <Molecule Name>
BTM03066

>  <Molecule Name 2>
BTM03066

>  <InChI>
InChI=1S/C9H14N2O5S/c1-2-16-9(15)11-5-17-4-6(11)8(14)10-3-7(12)13/h6H,2-5H2,1H3,(H,10,14)(H,12,13)

>  <InChiKey>
PNQOCFCEZARMLK-UHFFFAOYSA-N

>  <SMILES>
S1CC(N(C1)C(OCC)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N2O5S

>  <Major_Isotope_Mass>
262.062343

>  <ALogP>
-0.3571

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03066

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBJWOGLKABXFJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1CC(N(C1)C(OCC)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)

>  <Precursor_InChIKey>
XBJWOGLKABXFJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0408

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 6.7499 0.0 0
M  V30 2 C 3.8971 5.9999 0.0 0
M  V30 3 O 3.8971 4.4999 0.0 0
M  V30 4 C 5.1961 6.7499 0.0 0
M  V30 5 O 6.4951 5.9999 0.0 0
M  V30 6 C 5.1961 8.2499 0.0 0
M  V30 7 C 7.7942 6.7499 0.0 0
M  V30 8 O 3.8971 8.9999 0.0 0
M  V30 9 C 6.4951 8.9999 0.0 0
M  V30 10 O 9.0932 5.9999 0.0 0
M  V30 11 C 7.7942 8.2499 0.0 0
M  V30 12 O 6.4951 10.4999 0.0 0
M  V30 13 C 9.0932 4.4999 0.0 0
M  V30 14 O 9.0932 9.0 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 O 10.3923 2.25 0.0 0
M  V30 17 C 11.6913 1.5 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 12.9903 2.25 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 14.2894 1.5 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PA@@@DBNIMKOLbfbTTrVrTTRQRRRDTjZZjjjj`HJjj`@@ !B_`CW@h`BbKu~`OC|upJH?Ha}_hA~@Gx?bOrH_Wx?bGvH?Gx?bGu~@Ha}_c~H@ha}b@JH_X`BbGvH@ha}

>  <Molecule Name>
BTM03067

>  <Molecule Name 2>
BTM03067

>  <InChI>
InChI=1S/C23H36O8/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)29-14-15-30-23-20(26)18(24)19(25)21(31-23)22(27)28/h9-10,12-13,18-21,23-26H,2-8,11,14-15H2,1H3,(H,27,28)

>  <InChiKey>
JYKDKFUVEKUBJN-UHFFFAOYSA-N

>  <SMILES>
C(COC1OC(C(O)=O)C(C(C1O)O)O)OC2=C(CCCCCCCCC)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H36O8

>  <Major_Isotope_Mass>
440.241018

>  <ALogP>
-2.3012

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03067

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
28023

>  <Precursor_SMILE>
C(CO)OC1=C(CCCCCCCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3

>  <Precursor_InChIKey>
IEORSVTYLWZQJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.2089

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 6.7499 0.0 0
M  V30 2 O 8.5442 8.049 0.0 0
M  V30 3 O 7.0442 5.4509 0.0 0
M  V30 4 O 9.0932 5.9999 0.0 0
M  V30 5 O 6.4951 7.4999 0.0 0
M  V30 6 C 9.0932 4.4999 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 11.6913 1.5 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 14.2894 1.5 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}AR@HHpS`@cIICdeEDdTddkNVjhBBjj`@@ !Brf@@JWy?mwspoWy?|Ku~_?B}m?u~_?A|_g~w?_B}|Gspo_A||Kwp_OB}|Gp

>  <Molecule Name>
BTM03068

>  <Molecule Name 2>
BTM03068

>  <InChI>
InChI=1S/C17H28O5S/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)21-14-15-22-23(18,19)20/h9-10,12-13H,2-8,11,14-15H2,1H3,(H,18,19,20)

>  <InChiKey>
OMVCJIMAGMXTOO-UHFFFAOYSA-N

>  <SMILES>
C(COS(O)(=O)=O)OC1=C(CCCCCCCCC)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28O5S

>  <Major_Isotope_Mass>
344.165745

>  <ALogP>
-0.7053

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03068

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
28023

>  <Precursor_SMILE>
C(CO)OC1=C(CCCCCCCCC)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)19-15-14-18/h9-10,12-13,18H,2-8,11,14-15H2,1H3

>  <Precursor_InChIKey>
IEORSVTYLWZQJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.2089

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8779 4.5 0.0 0
M  V30 2 C 28.5788 3.75 0.0 0
M  V30 3 O 27.2798 4.5 0.0 0
M  V30 4 C 28.5788 2.25 0.0 0
M  V30 5 O 27.2798 1.5 0.0 0
M  V30 6 C 29.8779 1.5 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 O 31.1769 2.25 0.0 0
M  V30 9 C 29.8779 0.0 0.0 0
M  V30 10 N 25.9807 -0.75 0.0 0 CHG=1
M  V30 11 C 28.5788 -0.75 0.0 0
M  V30 12 O 31.1769 -0.75 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 C 25.2307 -2.049 0.0 0
M  V30 15 C 26.7307 -2.049 0.0 0
M  V30 16 O 28.5788 -2.25 0.0 0
M  V30 17 C 23.3827 -0.75 0.0 0
M  V30 18 C 22.0836 0.0 0.0 0
M  V30 19 N 20.7846 -0.75 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 O 19.4855 1.5 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8875 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIIIBJMUUUUUSUUUUU@@@ !Bu?sWoWx@bOsW@gx@u{u~@Hc|u?sW?Hb}|wbt^Gx@bOrHoX`BbKu~Oxc|bKvH@hb}bOrHoXc|bKvH@hb}bOrHoX`BbKvH?@

>  <Molecule Name>
BTM03069

>  <Molecule Name 2>
BTM03069

>  <InChI>
InChI=1S/C27H52N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(30)28-19-17-20-29(2,3)26-24(33)22(31)23(32)25(36-26)27(34)35/h22-26,31-33H,4-20H2,1-3H3,(H-,28,30,34,35)/p+1

>  <InChiKey>
KNZHQJIQJZRMCM-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCCCCCCCC)(NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H53N2O7

>  <Major_Isotope_Mass>
517.385277

>  <ALogP>
-7.7477

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03069

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BDHJUCZXTYXGCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCC)(NCCCN(C)C)=O

>  <Precursor_InChI>
InChI=1S/C21H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)22-19-17-20-23(2)3/h4-20H2,1-3H3,(H,22,24)

>  <Precursor_InChIKey>
BDHJUCZXTYXGCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.3453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -1.732 2.5 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 N -2.598 -1.9999 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHLlAFoYKUlIQrS\roJw[HeARtDDUUUMD@@ !Bu?q~@M^}u?q~Owx@u{wWo]\B_c?WoWx@u{wW@hc|u?sW_Wx@_`A~O}_|upH

>  <Molecule Name>
BTM03070

>  <Molecule Name 2>
BTM03070

>  <InChI>
InChI=1S/C12H15N3O8/c13-4-1-2-6(15(21)22)5(3-4)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
GDIGXLPWCVWHNM-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(N)C=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.4425

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03070

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(N)C=C1N

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

>  <Precursor_InChIKey>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 N -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 O -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -4.3301 -4.9999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 O -0.866 -4.9999 0.0 0
M  V30 21 O -5.1961 -4.4999 0.0 0
M  V30 22 O -4.3301 -5.9999 0.0 0
M  V30 23 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHLTAAoYKUlIQrS\szrs[HiARtDAUUUMD@@ !BbKu~Oxc|bGu~@Gx?b@JH@gx@bOrHoWx?b@JH_Wx@bGu~Oxc|bOsWoXb}bKt

>  <Molecule Name>
BTM03071

>  <Molecule Name 2>
BTM03071

>  <InChI>
InChI=1S/C12H15N3O8/c13-5-3-4(1-2-6(5)15(21)22)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
BORKSRHQUYTIBL-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.4425

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03071

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(N)C=C1N

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

>  <Precursor_InChIKey>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 2.598 -2.0 0.0 0
M  V30 13 C 0.866 -2.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAHZpSXeNR[fUyEV``ah@@ !Bb@JHoWx@b@KW@ha}_`A~@H`BupI~@Ha}_`@

>  <Molecule Name>
BTM03072

>  <Molecule Name 2>
BTM03072

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-7-4-6(9)2-3-8(7)11(13)14/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
ZGYINRLWLIWJBM-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(N)C=C1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
1.026

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03072

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(N)C=C1N

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

>  <Precursor_InChIKey>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 N 5.1961 1.5 0.0 0 CHG=1
M  V30 3 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 N 3.4641 2.5 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAHYPPxeNR[f_VFV``JX@@ !BupI~@M^}u?q~Owx@u{wWoWx?u{u~Oxb}u{t

>  <Molecule Name>
BTM03073

>  <Molecule Name 2>
BTM03073

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-6-2-3-8(11(13)14)7(9)4-6/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
GUHZWZZDULRGIC-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(NC(=O)C)C=C1N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
1.026

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03073

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(N)C=C1N

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,7-8H2

>  <Precursor_InChIKey>
DPIZKMGPXNXSGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -3.4641 -0.4999 0.0 0 CHG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -0.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`HDC@PSdmVrZTfyYm^mqJSejjjjjjh@@ !B|wa_J\hPPNYs~Di`WzgJxD@V\?cs^LhPraA~@Ha}WqZH?Hc|bGt

>  <Molecule Name>
BTM03074

>  <Molecule Name 2>
BTM03074

>  <InChI>
InChI=1S/C11H19NO8/c1-12(2-4-18-5-3-12)20-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,2-5H2,1H3/p+1

>  <InChiKey>
HSSTUQDKLNDJMV-UHFFFAOYSA-O

>  <SMILES>
[N+]1(CCOCC1)(OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20NO8

>  <Major_Isotope_Mass>
294.118892

>  <ALogP>
-3.5543

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03074

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LFTLOKWAGJYHHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]1(CCOCC1)([O-])C

>  <Precursor_InChI>
InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3

>  <Precursor_InChIKey>
LFTLOKWAGJYHHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.0789

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 O 9.5262 0.9999 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 O 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 O 7.7942 -3.0 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 6.0621 -1.9999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fju@H@@HIrVk^R[efu~]QJZjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM03075

>  <Molecule Name 2>
BTM03075

>  <InChI>
InChI=1S/C13H24O8/c1-3-4-5-19-7(2)6-20-13-10(16)8(14)9(15)11(21-13)12(17)18/h7-11,13-16H,3-6H2,1-2H3,(H,17,18)

>  <InChiKey>
NIJCTWMJHCTNBR-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O8

>  <Major_Isotope_Mass>
308.147118

>  <ALogP>
-2.7597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03075

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGKZYJXRTIPTCV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)OCCCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
WGKZYJXRTIPTCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 O 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkLJ`HSBx@cIICeEdejjjhX`@ !BbscTNOC}m?wp_OC}|Gq~_?C}|Gsp?_A|

>  <Molecule Name>
BTM03076

>  <Molecule Name 2>
BTM03076

>  <InChI>
InChI=1S/C7H16O5S/c1-3-4-5-11-7(2)6-12-13(8,9)10/h7H,3-6H2,1-2H3,(H,8,9,10)

>  <InChiKey>
OKLJMDDLIZUCJU-UHFFFAOYSA-N

>  <SMILES>
C(C(C)OCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16O5S

>  <Major_Isotope_Mass>
212.071845

>  <ALogP>
-1.1638

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03076

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGKZYJXRTIPTCV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)OCCCC)O

>  <Precursor_InChI>
InChI=1S/C7H16O2/c1-3-4-5-9-7(2)6-8/h7-8H,3-6H2,1-2H3

>  <Precursor_InChIKey>
WGKZYJXRTIPTCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
132.115

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.5 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 8.6602 2.5 0.0 0
M  V30 7 C 10.3923 1.5 0.0 0
M  V30 8 O 7.7942 3.0 0.0 0
M  V30 9 C 9.5262 3.0 0.0 0
M  V30 10 O 11.2583 1.0 0.0 0
M  V30 11 C 10.3923 2.4999 0.0 0
M  V30 12 O 9.5262 4.0 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 11.2583 2.9999 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 10.3923 -1.4999 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 9.5262 -1.9999 0.0 0
M  V30 20 C 12.9903 1.0 0.0 0
M  V30 21 C 9.5262 -2.9999 0.0 0
M  V30 22 C 13.8564 1.5 0.0 0
M  V30 23 C 8.6602 -3.4999 0.0 0
M  V30 24 C 13.8564 2.5 0.0 0
M  V30 25 C 8.6602 -4.4999 0.0 0
M  V30 26 C 14.7224 3.0 0.0 0
M  V30 27 C 7.7942 -4.9999 0.0 0
M  V30 28 C 7.7942 -5.9999 0.0 0
M  V30 29 C 6.9282 -6.4999 0.0 0
M  V30 30 C 6.9282 -7.4999 0.0 0
M  V30 31 C 6.0621 -7.9999 0.0 0
M  V30 32 O 5.1961 -7.4999 0.0 0
M  V30 33 O 6.0621 -8.9999 0.0 0
M  V30 34 C 5.1961 -9.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPI@@@DBNIMKO`TfyYm^uUUWU[DTZjjjjjjjjjZ`@@ !BRGw~Ox`Bo`AH_Pa|?c|H@gx@RGuH_]_|bOsWoWx@u?rH@m^}bGwW?Hc|u{vH_]]|bOsWo]_|u{wW?M^}_c?W?M^}

>  <Molecule Name>
BTM03077

>  <Molecule Name 2>
BTM03077

>  <InChI>
InChI=1S/C25H46O9/c1-3-4-5-12-15-18(16-13-10-8-6-7-9-11-14-17-19(26)32-2)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h18,20-23,25,27-29H,3-17H2,1-2H3,(H,30,31)

>  <InChiKey>
WCEGBJALGVXEDB-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCC(CCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O)(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H46O9

>  <Major_Isotope_Mass>
490.314183

>  <ALogP>
-6.0901

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03077

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC(CCCCCC)O)(OC)=O

>  <Precursor_InChI>
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3

>  <Precursor_InChIKey>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.282

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.1243 1.5 0.0 0
M  V30 2 O 12.6243 0.6339 0.0 0
M  V30 3 O 11.6243 2.366 0.0 0
M  V30 4 O 11.2583 1.0 0.0 0
M  V30 5 O 12.9903 2.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0 CFG=2
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 12.1243 -1.4999 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 12.9903 -1.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 12.9903 -2.9999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 13.8564 -3.4999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 13.8564 -4.5 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes@r@HHpShpAFRRGQIIIIIYIJYZjjjjjjZaR`@ !BmGos^x`BupI~@Hc|u?rHo]^}bOsW?Hb}u{vH?M_|bKwWoXc|bKvH?Hb}bOq~@Hb}bOp

>  <Molecule Name>
BTM03078

>  <Molecule Name 2>
BTM03078

>  <InChI>
InChI=1S/C19H38O6S/c1-3-4-5-12-15-18(25-26(21,22)23)16-13-10-8-6-7-9-11-14-17-19(20)24-2/h18H,3-17H2,1-2H3,(H,21,22,23)

>  <InChiKey>
YEGBYZLQXIBUND-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCC(CCCCCC)OS(O)(=O)=O)(OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H38O6S

>  <Major_Isotope_Mass>
394.23891

>  <ALogP>
-4.4942

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03078

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC(CCCCCC)O)(OC)=O

>  <Precursor_InChI>
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3

>  <Precursor_InChIKey>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
314.282

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 C -6.4951 -2.9999 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -4.4999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 O -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 -5.2499 0.0 0
M  V30 23 C -9.0932 -2.9999 0.0 0
M  V30 24 C -9.0932 -1.4999 0.0 0
M  V30 25 C -9.0932 -4.4999 0.0 0
M  V30 26 C -10.3923 -2.2499 0.0 0
M  V30 27 C -10.3923 -5.2499 0.0 0
M  V30 28 C -11.6913 -2.9999 0.0 0
M  V30 29 C -11.6913 -4.4999 0.0 0
M  V30 30 C -10.7041 -6.7172 0.0 0
M  V30 31 C -12.806 -5.5036 0.0 0
M  V30 32 C -13.0616 -3.8898 0.0 0
M  V30 33 C -12.1959 -6.874 0.0 0
M  V30 34 C -14.2978 -5.6604 0.0 0
M  V30 35 O -13.3106 -7.8777 0.0 0
M  V30 36 C -14.6097 -7.1277 0.0 0
M  V30 37 C -15.3015 -4.5457 0.0 0
M  V30 38 O -15.8232 -6.246 0.0 0
M  V30 39 C -14.7665 -8.6194 0.0 0
M  V30 40 C -17.1935 -6.8561 0.0 0
M  V30 41 C -16.1368 -9.2295 0.0 0
M  V30 42 C -17.3503 -8.3479 0.0 0
M  V30 43 C -18.7206 -8.958 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 2 42 43
M  V30 43 1 9 11
M  V30 44 1 18 20
M  V30 45 1 23 25
M  V30 46 1 28 29
M  V30 47 1 31 33
M  V30 48 1 35 36
M  V30 49 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emXpE@@@DBNIMKBdZTfyYm^ue[][ev{WDTbrZFvN^AQqEeZjjjjijjjjjjjijj`@@ !B@GxBbOsWo]^@_orw@ha|u{wW`Gx@oc}~?M^}u{vHOwx?_kwWoXb}bC}~Owz}bKvHoX`?_c}~oXaKvy|YDqbOTh}RgqeKvqg@Dr]MtM~NwxyMtM~N

>  <Molecule Name>
BTM03079

>  <Molecule Name 2>
BTM03079

>  <InChI>
InChI=1S/C33H48O10/c1-15-7-10-33(40-14-15)16(2)24-22(43-33)13-21-19-6-5-17-11-18(12-23(34)32(17,4)20(19)8-9-31(21,24)3)41-30-27(37)25(35)26(36)28(42-30)29(38)39/h5,16,18-28,30,34-37H,1,6-14H2,2-4H3,(H,38,39)

>  <InChiKey>
KSACQONZGGIUHK-UHFFFAOYSA-N

>  <SMILES>
C=C1CCC2(C(C)C3C(CC4C5CC=C6CC(CC(C6(C)C5CCC43C)O)OC7OC(C(C(C7O)O)O)C(O)=O)O2)OC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H48O10

>  <Major_Isotope_Mass>
604.324748

>  <ALogP>
-1.7554

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03079

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALTRINCJVPIQNK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C1CCC2(C(C)C3C(CC4C5CC=C6CC(CC(C6(C)C5CCC43C)O)O)O2)OC1

>  <Precursor_InChI>
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3

>  <Precursor_InChIKey>
ALTRINCJVPIQNK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.2926

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -2.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -2.598 -0.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -3.4641 -3.4999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 22 C -3.672 -4.4781 0.0 0
M  V30 23 C -5.0732 -3.6691 0.0 0
M  V30 24 C -5.2436 -2.5932 0.0 0
M  V30 25 C -4.6665 -4.5826 0.0 0
M  V30 26 C -6.0677 -3.7736 0.0 0
M  V30 27 O -5.4096 -5.2518 0.0 0
M  V30 28 C -6.2757 -4.7518 0.0 0
M  V30 29 C -6.7369 -3.0305 0.0 0
M  V30 30 O -7.0847 -4.164 0.0 0
M  V30 31 C -6.3802 -5.7463 0.0 0
M  V30 32 C -7.9982 -4.5707 0.0 0
M  V30 33 C -7.2937 -6.153 0.0 0
M  V30 34 C -8.1027 -5.5652 0.0 0
M  V30 35 C -9.0163 -5.972 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 34 35
M  V30 35 1 10 12
M  V30 36 1 15 17
M  V30 37 1 20 21
M  V30 38 1 23 25
M  V30 39 1 27 28
M  V30 40 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elQPNH@HDLBCEk`@cIIChdhdiediheeMLeiMG@lbfaem`XUjjfjjjjjjjfjh@@ !BK|hVPKwW@Gx?_gwW_X`?_c}~o]^}bKvHOwx?_gvHoXb}bC}~Owz}bDo[gqdSFH}RcuJ_FTo[F\@SItwPwx{_cdwPwxx

>  <Molecule Name>
BTM03080

>  <Molecule Name 2>
BTM03080

>  <InChI>
InChI=1S/C27H40O7S/c1-15-7-10-27(32-14-15)16(2)24-22(33-27)13-21-19-6-5-17-11-18(34-35(29,30)31)12-23(28)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28H,1,6-14H2,2-4H3,(H,29,30,31)

>  <InChiKey>
ADENSYMHNGBMOC-UHFFFAOYSA-N

>  <SMILES>
C=C1CCC2(C(C)C3C(CC4C5CC=C6CC(CC(C6(C)C5CCC43C)O)OS(O)(=O)=O)O2)OC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H40O7S

>  <Major_Isotope_Mass>
508.249475

>  <ALogP>
-0.1595

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03080

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALTRINCJVPIQNK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C1CCC2(C(C)C3C(CC4C5CC=C6CC(CC(C6(C)C5CCC43C)O)O)O2)OC1

>  <Precursor_InChI>
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3

>  <Precursor_InChIKey>
ALTRINCJVPIQNK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.2926

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -5.25 0.0 0
M  V30 2 C 27.2798 -4.5 0.0 0
M  V30 3 O 25.9807 -5.25 0.0 0
M  V30 4 C 27.2798 -3.0 0.0 0
M  V30 5 O 25.9807 -2.25 0.0 0
M  V30 6 C 28.5788 -2.25 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 29.8779 -3.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 O 24.6817 0.0 0.0 0
M  V30 11 C 27.2798 0.0 0.0 0
M  V30 12 O 29.8779 0.0 0.0 0
M  V30 13 N 23.3827 -0.75 0.0 0 CHG=1
M  V30 14 O 27.2798 1.5 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 22.6327 -2.049 0.0 0
M  V30 17 C 24.1327 -2.049 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 10.3923 -2.25 0.0 0
M  V30 28 C 9.0932 -3.0 0.0 0
M  V30 29 C 9.0932 -4.5 0.0 0
M  V30 30 C 7.7942 -5.25 0.0 0
M  V30 31 C 7.7942 -6.75 0.0 0
M  V30 32 C 6.4951 -7.5 0.0 0
M  V30 33 C 6.4951 -9.0 0.0 0
M  V30 34 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXN@HC@DBNIMKCIrJZIQSIZSEIIIIIIIBJMUUUUUUUMUUPD@r@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwO]]|MswW_C\}uwq~@M]|_`CW_Gx@uwq~@M]|

>  <Molecule Name>
BTM03081

>  <Molecule Name 2>
BTM03081

>  <InChI>
InChI=1S/C26H49NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(2,3)34-26-23(30)21(28)22(29)24(33-26)25(31)32/h11-12,21-24,26,28-30H,4-10,13-20H2,1-3H3/p+1/b12-11-

>  <InChiKey>
KMBSLTPZAQPOQY-QXMHVHEDSA-O

>  <SMILES>
C(CCCCC/C=C\CCCCCCCC)CC[N+](C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50NO7

>  <Major_Isotope_Mass>
488.358728

>  <ALogP>
-5.7584

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03081

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCTZUSWOKFCWNB-QXMHVHEDSA-N

>  <Precursor_SMILE>
C(CCCCC/C=C\CCCCCCCC)CC[N+](C)(C)[O-]

>  <Precursor_InChI>
InChI=1S/C20H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h11-12H,4-10,13-20H2,1-3H3/b12-11-

>  <Precursor_InChIKey>
QCTZUSWOKFCWNB-QXMHVHEDSA-N

>  <Precursor_Major_Isotope_Mass>
311.3188

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.0836 4.5 0.0 0
M  V30 2 C 20.7846 3.75 0.0 0
M  V30 3 O 19.4855 4.5 0.0 0
M  V30 4 C 20.7846 2.25 0.0 0
M  V30 5 O 19.4855 1.5 0.0 0
M  V30 6 C 22.0836 1.5 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 O 23.3826 2.25 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 O 18.1865 -0.75 0.0 0
M  V30 11 C 20.7846 -0.7499 0.0 0
M  V30 12 O 23.3826 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 O 20.7846 -2.25 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 N 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 O 12.9903 -2.25 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg`H@O@PSdmVbdwKMkzvjjheMUUUUSUUTp@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03082

>  <Molecule Name 2>
BTM03082

>  <InChI>
InChI=1S/C19H33NO8/c1-2-3-4-5-6-7-8-9-10-13(21)20-11-12-27-19-16(24)14(22)15(23)17(28-19)18(25)26/h2,14-17,19,22-24H,1,3-12H2,(H,20,21)(H,25,26)

>  <InChiKey>
DAJQJQAOSDZHMC-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H33NO8

>  <Major_Isotope_Mass>
403.220617

>  <ALogP>
-3.4467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03082

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISTASGAHDLTQRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCC=C

>  <Precursor_InChI>
InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h2,15H,1,3-12H2,(H,14,16)

>  <Precursor_InChIKey>
ISTASGAHDLTQRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.1885

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 0.0 0.0 0
M  V30 2 O 13.4903 -0.866 0.0 0
M  V30 3 O 12.4903 0.866 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 O 13.8564 0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 9.5262 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 O 8.6602 -1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbyaR@NPQ`d`AFRRGIJYIIIIZjfjji@@ !BmGos^xc|u?rH_Xc|bGvH?Gx@bGvH?Ha}bOrH_Xc|bGvH?Ha}bOp

>  <Molecule Name>
BTM03083

>  <Molecule Name 2>
BTM03083

>  <InChI>
InChI=1S/C13H25NO5S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19-20(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18)

>  <InChiKey>
UMULDWFQYXCKSZ-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCOS(O)(=O)=O)CCCCCCCCC=C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H25NO5S

>  <Major_Isotope_Mass>
307.145344

>  <ALogP>
-1.8508

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03083

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISTASGAHDLTQRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCO)CCCCCCCCC=C

>  <Precursor_InChI>
InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-13(16)14-11-12-15/h2,15H,1,3-12H2,(H,14,16)

>  <Precursor_InChIKey>
ISTASGAHDLTQRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.1885

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.4999 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 O 22.0836 0.0 0.0 0
M  V30 6 C 23.3826 -2.2499 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -2.9999 0.0 0
M  V30 9 C 22.0836 -2.9999 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 20.7846 -2.2499 0.0 0
M  V30 12 O 22.0836 -4.5 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 19.4855 -2.9999 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkIMrsZ~jjjjISUUUUUUUUT@@ !BU?qWoWy@ROrW@kx@U{w~`DbBexIW`lb}_dAH`lb}RHKHoTbBrKuH`lb}RHKHoTbBrKuH`lb}

>  <Molecule Name>
BTM03084

>  <Molecule Name 2>
BTM03084

>  <InChI>
InChI=1S/C21H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h16-19,21-24H,2-15H2,1H3,(H,25,26)

>  <InChiKey>
PDHBUVJWFNMNTN-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H40O7

>  <Major_Isotope_Mass>
404.277404

>  <ALogP>
-5.7861

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03084

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REIUXOLGHVXAEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
REIUXOLGHVXAEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@R@HHpP@QddarRRRRRRVjjjjj`@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM03085

>  <Molecule Name 2>
BTM03085

>  <InChI>
InChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18/h2-15H2,1H3,(H,16,17,18)

>  <InChiKey>
COUMKTRLCGRAAA-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H32O4S

>  <Major_Isotope_Mass>
308.202131

>  <ALogP>
-4.1902

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03085

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REIUXOLGHVXAEO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3

>  <Precursor_InChIKey>
REIUXOLGHVXAEO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.2453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 -6.0 0.0 0
M  V30 2 C 16.4544 -5.0 0.0 0
M  V30 3 O 15.5884 -4.5 0.0 0
M  V30 4 C 17.3205 -4.5 0.0 0
M  V30 5 O 17.3205 -3.4999 0.0 0
M  V30 6 C 18.1865 -4.9999 0.0 0
M  V30 7 C 18.1865 -2.9999 0.0 0
M  V30 8 O 18.1865 -6.0 0.0 0
M  V30 9 C 19.0525 -4.4999 0.0 0
M  V30 10 O 18.1865 -2.0 0.0 0
M  V30 11 C 19.0525 -3.5 0.0 0
M  V30 12 O 19.9185 -4.9999 0.0 0
M  V30 13 C 17.3205 -1.4999 0.0 0
M  V30 14 O 19.9185 -3.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 C 16.4544 0.0 0.0 0
M  V30 18 C 16.4544 -0.9999 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 O 15.5884 -0.5 0.0 0
M  V30 21 O 16.4544 -1.9999 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 19.9185 0.9999 0.0 0
M  V30 25 C 20.7846 -0.5 0.0 0
M  V30 26 O 14.7224 1.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 21.6506 0.0 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 22.5166 -0.5 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 23.3826 0.0 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 24.2487 -0.5 0.0 0
M  V30 35 C 10.3923 -0.5 0.0 0
M  V30 36 C 25.1147 0.0 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 25.9807 -0.5 0.0 0
M  V30 39 C 8.6602 -0.5 0.0 0
M  V30 40 C 26.8467 0.0 0.0 0
M  V30 41 C 7.7942 0.0 0.0 0
M  V30 42 C 27.7128 -0.5 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 28.5788 0.0 0.0 0
M  V30 45 C 6.0621 0.0 0.0 0
M  V30 46 C 29.4448 -0.5 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 30.3108 0.0 0.0 0
M  V30 49 C 4.3301 0.0 0.0 0
M  V30 50 C 31.1769 -0.5 0.0 0
M  V30 51 C 3.4641 -0.5 0.0 0
M  V30 52 C 32.0429 0.0 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 32.9089 -0.5 0.0 0
M  V30 55 C 1.732 -0.5 0.0 0
M  V30 56 C 33.7749 0.0 0.0 0
M  V30 57 C 0.866 0.0 0.0 0
M  V30 58 C 34.641 -0.5 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 55 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pC@@@DBNIMKDlbnidfyYm_iU^[uUUUUUUUUUQEFjjjjjjifjjjjjjjjjjj@@@ !Bo`BH@m_|u{v~`C_|B@KW_M^}ohB~@Gx?u?sWo]_|]Oos^}^}PAY_Em_|]Om~@M^}UR}@Em_|]OoWoT@Vu?qt~}^}PA[W?GS{u{u@Em_|]OoWoT@Vu?qt~}^}PA[W?GS{u{u@Em_|]OoWoT@Vu?qt~}^}PAX

>  <Molecule Name>
BTM03086

>  <Molecule Name 2>
BTM03086

>  <InChI>
InChI=1S/C47H88O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(49)56-36-47(35-48,38-58-46-43(53)41(51)42(52)44(59-46)45(54)55)37-57-40(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44,46,48,51-53H,3-38H2,1-2H3,(H,54,55)

>  <InChiKey>
MTCMBJSJKYKVPQ-UHFFFAOYSA-N

>  <SMILES>
C(COC(CCCCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCCCC)=O)(CO)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C47H88O12

>  <Major_Isotope_Mass>
844.627578

>  <ALogP>
-11.5387

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03086

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSEJJKIPRNUIFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COC(CCCCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCCCC)=O)(CO)CO

>  <Precursor_InChI>
InChI=1S/C41H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-38H2,1-2H3

>  <Precursor_InChIKey>
FSEJJKIPRNUIFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
668.5954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.1865 -2.9999 0.0 0
M  V30 2 O 19.1865 -2.9999 0.0 0
M  V30 3 O 17.1865 -3.0 0.0 0
M  V30 4 O 18.1865 -2.0 0.0 0
M  V30 5 O 18.1865 -3.9999 0.0 0
M  V30 6 C 17.3205 -1.4999 0.0 0
M  V30 7 C 17.3205 -0.5 0.0 0
M  V30 8 C 18.1865 0.0 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 C 16.4544 -0.9999 0.0 0
M  V30 11 O 19.0525 -0.5 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 O 16.4544 -1.9999 0.0 0
M  V30 14 C 19.9185 0.0 0.0 0
M  V30 15 C 14.7224 0.0 0.0 0
M  V30 16 O 19.9185 0.9999 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 21.6506 0.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 22.5166 -0.5 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 23.3826 0.0 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 24.2487 -0.5 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 25.1147 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 25.9807 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 26.8467 0.0 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 27.7128 -0.5 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 28.5788 0.0 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 29.4448 -0.5 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 30.3108 0.0 0.0 0
M  V30 41 C 4.3301 0.0 0.0 0
M  V30 42 C 31.1769 -0.5 0.0 0
M  V30 43 C 3.4641 -0.5 0.0 0
M  V30 44 C 32.0429 0.0 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 32.9089 -0.5 0.0 0
M  V30 47 C 1.732 -0.5 0.0 0
M  V30 48 C 33.7749 0.0 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 C 34.641 -0.5 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltpIH@HDLBEMCOH`@cIICeHddmEMdddddddddddddddejjjjYjjjjjjjjjjj@@@ !Buwws^KQxrb~UDKQxupJH@kQ{uwvH_YToupJH@gx@uwu~@Ha}upJH@m]}bGwW@h`BuwvH_]\Bb@KW_Xa}upJH@m]}bGwW@h`BuwvH_]\Bb@KW_Xa}upJH@m]}bGwW@h`BuwvH_P

>  <Molecule Name>
BTM03087

>  <Molecule Name 2>
BTM03087

>  <InChI>
InChI=1S/C41H80O9S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)48-36-41(35-42,38-50-51(45,46)47)37-49-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42H,3-38H2,1-2H3,(H,45,46,47)

>  <InChiKey>
MUCPRZVRNMPUGM-UHFFFAOYSA-N

>  <SMILES>
C(COC(CCCCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCCCC)=O)(CO)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C41H80O9S

>  <Major_Isotope_Mass>
748.552305

>  <ALogP>
-9.9428

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03087

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSEJJKIPRNUIFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COC(CCCCCCCCCCCCCCCCC)=O)(COC(CCCCCCCCCCCCCCCCC)=O)(CO)CO

>  <Precursor_InChI>
InChI=1S/C41H80O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-38H2,1-2H3

>  <Precursor_InChIKey>
FSEJJKIPRNUIFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
668.5954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.75 0.0 0
M  V30 2 C 29.8778 0.0 0.0 0
M  V30 3 O 29.8778 1.4999 0.0 0
M  V30 4 C 28.5788 -0.75 0.0 0
M  V30 5 N 27.2798 0.0 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 O 25.9807 -2.2499 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 N 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 N 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 N 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkI`@BBtxBFIMkZjjjjjkUMUUUUUU@@@ !B_`CW?Hc|bGvH@gx@bGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH@`

>  <Molecule Name>
BTM03088

>  <Molecule Name 2>
BTM03088

>  <InChI>
InChI=1S/C20H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-14-22-15-16-23-17-19(25)24-18-20(26)27/h21-23H,2-18H2,1H3,(H,24,25)(H,26,27)

>  <InChiKey>
IDVOZWNRHDSQTD-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCNCCNCCNCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42N4O3

>  <Major_Isotope_Mass>
386.325691

>  <ALogP>
-5.3101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03088

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSKNXCHJIFBRBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCNCCNCCNCC(=O)O

>  <Precursor_InChI>
InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16-21-17-18(22)23/h19-21H,2-17H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
FSKNXCHJIFBRBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
329.3042

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 3 O 3.4641 -1.5 0.0 0 CHG=-1
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 2.598 -1.0 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 O 3.4641 1.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmahBH@QpTmNSdmXRclbfdRRLRbfTWhmUUUUUMP@@ !B|woJKu|Vu?q~OthP_`BH_T@Vu?rwoWz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM03089

>  <Molecule Name 2>
BTM03089

>  <InChI>
InChI=1S/C10H17NO11/c12-1-10(2-13,11(19)20)3-21-9-6(16)4(14)5(15)7(22-9)8(17)18/h4-7,9,12-16H,1-3H2,(H,17,18)

>  <InChiKey>
VRSGXCLLRLGQNL-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CO)[N+]([O-])=O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H17NO11

>  <Major_Isotope_Mass>
327.08016

>  <ALogP>
-2.6156

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03089

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CO)[N+]([O-])=O)O

>  <Precursor_InChI>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

>  <Precursor_InChIKey>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.048

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 2.9641 2.366 0.0 0
M  V30 3 O 3.9641 0.6339 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 O 4.3301 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 2.598 -0.9999 0.0 0 CHG=1
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 O 2.598 -2.0 0.0 0 CHG=-1
M  V30 13 O 0.866 -1.9999 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnAaNaLI]NpBNg^rRPyRJIKUUMP@@ !BRuaTVO]}lGwwoO_}Rt_woEQGRa}?Eo]}UQ|

>  <Molecule Name>
BTM03090

>  <Molecule Name 2>
BTM03090

>  <InChI>
InChI=1S/C4H9NO8S/c6-1-4(2-7,5(8)9)3-13-14(10,11)12/h6-7H,1-3H2,(H,10,11,12)

>  <InChiKey>
TYJRHQPHXAJYJY-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)(CO)[N+]([O-])=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H9NO8S

>  <Major_Isotope_Mass>
231.004887

>  <ALogP>
-1.0197

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03090

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CO)(CO)[N+]([O-])=O)O

>  <Precursor_InChI>
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

>  <Precursor_InChIKey>
OLQJQHSAWMFDJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.048

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.3012 -3.005 0.0 0
M  V30 2 C 2.6024 -2.2538 0.0 0
M  V30 3 C 3.9037 -3.005 0.0 0
M  V30 4 C 2.6024 -0.7512 0.0 0
M  V30 5 O 3.9037 -4.5076 0.0 0
M  V30 6 C 5.2049 -2.2538 0.0 0
M  V30 7 O 1.3012 0.0 0.0 0
M  V30 8 C 3.9037 0.0 0.0 0
M  V30 9 C 5.2049 -5.2589 0.0 0
M  V30 10 C 5.1707 -0.7782 0.0 0
M  V30 11 C 6.5062 -3.005 0.0 0
M  V30 12 C 1.3012 1.5025 0.0 0
M  V30 13 Br 3.9037 1.5025 0.0 0
M  V30 14 C 5.2049 -6.7614 0.0 0
M  V30 15 C 6.5062 -4.5076 0.0 0
M  V30 16 O 7.8788 -3.6162 0.0 0
M  V30 17 C 6.6632 -1.5107 0.0 0
M  V30 18 O 2.6024 2.2538 0.0 0
M  V30 19 C 0.0 2.2538 0.0 0
M  V30 20 Br 3.9037 -7.5127 0.0 0
M  V30 21 C 6.5062 -7.5127 0.0 0
M  V30 22 C 7.8074 -5.2589 0.0 0
M  V30 23 C 8.8842 -2.4996 0.0 0
M  V30 24 C 8.1329 -1.1983 0.0 0
M  V30 25 C 5.7263 -0.3401 0.0 0
M  V30 26 C 2.6024 3.7563 0.0 0
M  V30 27 O -1.3012 1.5025 0.0 0
M  V30 28 C 0.0 3.7563 0.0 0
M  V30 29 O 6.5062 -9.0152 0.0 0
M  V30 30 C 7.8074 -6.7614 0.0 0
M  V30 31 O 10.3785 -2.6566 0.0 0
M  V30 32 C 8.5973 0.2306 0.0 0
M  V30 33 C 6.1221 1.0348 0.0 0
M  V30 34 C 3.9037 4.5076 0.0 0
M  V30 35 C 1.3012 4.5076 0.0 0
M  V30 36 O -1.3012 4.5076 0.0 0
M  V30 37 Br 9.1087 -7.5127 0.0 0
M  V30 38 C 7.5919 1.3472 0.0 0
M  V30 39 O 5.2049 3.7563 0.0 0
M  V30 40 O 3.9037 6.0101 0.0 0
M  V30 41 O 1.3012 6.0101 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 19 28
M  V30 28 1 21 29
M  V30 29 2 21 30
M  V30 30 2 23 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 26 35
M  V30 35 1 28 36
M  V30 36 1 30 37
M  V30 37 2 32 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 8 10
M  V30 42 1 11 15
M  V30 43 1 22 30
M  V30 44 1 23 24
M  V30 45 1 28 35
M  V30 46 1 33 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiWPMB@BFOHecglV^QPLPsDrqB\QIfYYVynUenu[gbQQrjykkYDFfBHbhJjBBjDJhZHh@@@ !B_c|HoS^}BGq~Os]|_c|HoS^}BKtwoS^}BGq~O~bSiyM~_}_|_`@HoPb}iV?j[u|fu{w~@K_}BGq~O|rgrsoKNwx?upHw?@b}WrXHO]^}u{t

>  <Molecule Name>
BTM03091

>  <Molecule Name 2>
BTM03091

>  <InChI>
InChI=1S/C26H16Br4O11/c27-11-5-9-19(13(29)15(11)31)38-20-10(26(9)8-4-2-1-3-7(8)24(37)41-26)6-12(28)21(14(20)30)39-25-18(34)16(32)17(33)22(40-25)23(35)36/h1-6,16-18,22,25,31-34H,(H,35,36)

>  <InChiKey>
OPQXCANPGXUWOI-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C3(C=4C(C(=O)O3)=CC=CC4)C5=C(O1)C(=C(C(=C5)Br)O)Br)=CC(=C(C2Br)OC6OC(C(O)C(O)C6O)C(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H16Br4O11

>  <Major_Isotope_Mass>
819.74261

>  <ALogP>
5.1417

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03091

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBZJJPROPLPMSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C3(C=4C(C(=O)O3)=CC=CC4)C5=C(O1)C(=C(C(=C5)Br)O)Br)=CC(=C(C2Br)O)Br

>  <Precursor_InChI>
InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H

>  <Precursor_InChIKey>
DBZJJPROPLPMSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
643.7105

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 N -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 O -5.1961 1.5 0.0 0
M  V30 24 O -6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaH@D`PSdmV[wHiheELeihhhjIRRmUUUPDQU@@@ !B_c~Ho]^}u?q~w{^}bKwW_]_|_m}~Owx@uwvH?M_|_`BH_Wx@u{wW?H`BbOq~@@

>  <Molecule Name>
BTM03092

>  <Molecule Name 2>
BTM03092

>  <InChI>
InChI=1S/C14H19NO9/c1-5-11(7(4-17)6(3-16)2-15-5)23-14-10(20)8(18)9(19)12(24-14)13(21)22/h2,8-10,12,14,16-20H,3-4H2,1H3,(H,21,22)

>  <InChiKey>
VVUBALMRGWJXNK-UHFFFAOYSA-N

>  <SMILES>
C1(C)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(CO)=C(CO)C=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO9

>  <Major_Isotope_Mass>
345.105981

>  <ALogP>
-1.8418

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03092

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=C(O)C(CO)=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0 CHG=1
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 C -5.1961 -0.7499 0.0 0
M  V30 15 O -3.8971 -2.9999 0.0 0
M  V30 16 C -5.1961 2.25 0.0 0
M  V30 17 C -2.598 2.25 0.0 0
M  V30 18 C -6.4951 0.0 0.0 0
M  V30 19 O -5.1961 3.75 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 C -7.7942 -0.7499 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 O -7.7942 -2.2499 0.0 0
M  V30 24 O -9.0932 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaHDI@PSfgI[vTiMrs[OO^heQruUUPQDUT@@@ !B_c?WoXb}b@I~Oxb}u{vHoX`B_c}~Oxa}_`BHoXc|_c~H@hb}_`A~@H`BupI~@@

>  <Molecule Name>
BTM03093

>  <Molecule Name 2>
BTM03093

>  <InChI>
InChI=1S/C14H19NO9/c1-5-8(18)7(4-17)6(3-16)2-15(5)13-11(21)9(19)10(20)12(24-13)14(22)23/h2,9-13,16-17,19-21H,3-4H2,1H3,(H-,18,22,23)/p+1

>  <InChiKey>
VNTOUPXZKVVHIO-UHFFFAOYSA-O

>  <SMILES>
C1(C)=C(O)C(CO)=C(CO)C=[N+]1C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20NO9

>  <Major_Isotope_Mass>
346.113806

>  <ALogP>
-3.8271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03093

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=C(O)C(CO)=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 N -1.299 -2.9999 0.0 0
M  V30 13 O -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 O -2.598 2.25 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`r@MPQ`ag@BLddNTTRbNkKU@QE@@@ !B|wbt^Ha}u{vH?Ha}bOq~Oxb}_`BHoXc|_c?W?Ha}

>  <Molecule Name>
BTM03094

>  <Molecule Name 2>
BTM03094

>  <InChI>
InChI=1S/C8H11NO6S/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H,12,13,14)

>  <InChiKey>
FAGNMADMTLEISY-UHFFFAOYSA-N

>  <SMILES>
C1(C)=C(O)C(CO)=C(COS(O)(=O)=O)C=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO6S

>  <Major_Isotope_Mass>
249.030708

>  <ALogP>
-0.0884

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03094

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=C(O)C(CO)=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 O -1.299 1.5 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 1.299 -3.0 0.0 0
M  V30 14 N -2.598 -2.2499 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`r@KPQ`do@BLddNTTTtvkKUAAE@@@ !BeR}_Egx@bKwW?Gx@u?rH?M]}_`A~@Ha}bOsW?Hc|

>  <Molecule Name>
BTM03095

>  <Molecule Name 2>
BTM03095

>  <InChI>
InChI=1S/C8H11NO6S/c1-5-8(11)7(4-15-16(12,13)14)6(3-10)2-9-5/h2,10-11H,3-4H2,1H3,(H,12,13,14)

>  <InChiKey>
BYIBXEFBGPNBNC-UHFFFAOYSA-N

>  <SMILES>
C1(C)=C(O)C(COS(O)(=O)=O)=C(CO)C=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO6S

>  <Major_Isotope_Mass>
249.030708

>  <ALogP>
-0.0884

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03095

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=C(O)C(CO)=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3

>  <Precursor_InChIKey>
LXNHXLLTXMVWPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0738

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@J@ARM{IZm@DYHhdeD]DhieEqPTtDCEUUSQ@@@ !Bu?q~Owx@u{vH_]_|u?rH?Gx?u{vH__@B_m~H_]]}|GvH?G{__c}~@Hb}bKt

>  <Molecule Name>
BTM03096

>  <Molecule Name 2>
BTM03096

>  <InChI>
InChI=1S/C14H16O8S/c15-8(6-23-7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,9-12,14,16-18H,6H2,(H,19,20)

>  <InChiKey>
BMKLZNHDOYSJEQ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C=C1)SCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O8S

>  <Major_Isotope_Mass>
344.056588

>  <ALogP>
0.0257

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03096

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)SCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1 CFG=2
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLDbIT@`IRigVQvhHFB@h@ !Bu?rH@gx?_`CWoXa}u?sW?Gx?b@KWoP

>  <Molecule Name>
BTM03097

>  <Molecule Name 2>
BTM03097

>  <InChI>
InChI=1S/C9H10O2S/c1-12(7-9(10)11)8-5-3-2-4-6-8/h2-6H,7H2,1H3/p+1

>  <InChiKey>
DQBQCXHEXZSYEW-UHFFFAOYSA-O

>  <SMILES>
C1=CC=C(C=C1)[S+](CC(=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11O2S

>  <Major_Isotope_Mass>
183.047976

>  <ALogP>
1.3396

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03097

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)SCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 C 9.0932 1.4999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 C 10.3923 2.2499 0.0 0
M  V30 9 O 5.1961 -2.25 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0
M  V30 11 C 11.6913 1.4999 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~L`IFw@HrQQIJHySehHFJX@@ !Bu?rH@gx@u{vH_]\BupI~Ox`Bu{vH_X`B_`BH_P

>  <Molecule Name>
BTM03098

>  <Molecule Name 2>
BTM03098

>  <InChI>
InChI=1S/C10H11NO3S/c12-9(11-6-10(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

>  <InChiKey>
OVJKNWZFRRCVGV-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C=C1)SCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO3S

>  <Major_Isotope_Mass>
225.045964

>  <ALogP>
0.9913

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03098

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)SCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

>  <Precursor_InChIKey>
MOTOSAGBNXXRRE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.6817 4.5 0.0 0
M  V30 2 C 23.3827 3.75 0.0 0
M  V30 3 O 22.0836 4.5 0.0 0
M  V30 4 C 23.3827 2.25 0.0 0
M  V30 5 O 22.0836 1.5 0.0 0
M  V30 6 C 24.6817 1.5 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 25.9807 2.25 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 O 20.7846 -0.75 0.0 0
M  V30 11 C 23.3827 -0.75 0.0 0
M  V30 12 O 25.9807 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 23.3827 -2.25 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 O 18.1865 -2.25 0.0 0
M  V30 17 C 16.8875 0.0 0.0 0
M  V30 18 O 17.6375 1.299 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 16.1375 1.299 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 11.6913 1.5 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 6.4951 1.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 1.299 1.5 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PI@@@DBNIMKOHdfyYm_noV]YuaEFjjjjjjjjjjj@@@ !BBKtH_Gx?MwvHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwptnC\}|{cW_C\}uwpwOWx@uwpwO]]|Msu~@M]|MswW_C\}_`@

>  <Molecule Name>
BTM03099

>  <Molecule Name 2>
BTM03099

>  <InChI>
InChI=1S/C26H50O9/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-26(5,33)19(27)15-34-25-22(30)20(28)21(29)23(35-25)24(31)32/h16-23,25,27-30,33H,6-15H2,1-5H3,(H,31,32)

>  <InChiKey>
OKWNZZWRDYTDSY-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O9

>  <Major_Isotope_Mass>
506.345483

>  <ALogP>
-1.4005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03099

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

>  <Precursor_InChIKey>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3827 -5.25 0.0 0
M  V30 2 C 22.0836 -4.5 0.0 0
M  V30 3 O 20.7846 -5.25 0.0 0
M  V30 4 C 22.0836 -3.0 0.0 0
M  V30 5 O 20.7846 -2.25 0.0 0
M  V30 6 C 23.3827 -2.25 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 O 24.6817 -3.0 0.0 0
M  V30 9 C 23.3827 -0.75 0.0 0
M  V30 10 O 19.4855 0.0 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 O 24.6817 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 22.0836 1.5 0.0 0
M  V30 15 C 16.8875 0.0 0.0 0
M  V30 16 C 18.1865 -2.25 0.0 0
M  V30 17 O 17.6375 1.299 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 16.1375 1.299 0.0 0
M  V30 20 O 19.4855 -3.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 11.6913 1.5 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 6.4951 1.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 1.299 1.5 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PI@@@DBNIMK@llbfbTTrVfdVJTVRbrTDTZjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx@B?oW_KS{B@HwO]]|MswW_Gx?MswW_C\}uwq~Os\}uwpwO]]|_c|

>  <Molecule Name>
BTM03100

>  <Molecule Name 2>
BTM03100

>  <InChI>
InChI=1S/C26H50O9/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-26(5,33)19(15-27)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h16-23,25,27-30,33H,6-15H2,1-5H3,(H,31,32)

>  <InChiKey>
DVEXBJSUSZKDKX-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O9

>  <Major_Isotope_Mass>
506.345483

>  <ALogP>
-1.4005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03100

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

>  <Precursor_InChIKey>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 1.5 0.0 0
M  V30 2 C 14.7224 1.0 0.0 0
M  V30 3 O 14.7224 0.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 13.8564 2.5 0.0 0
M  V30 7 C 12.1243 1.5 0.0 0
M  V30 8 O 14.7224 3.0 0.0 0
M  V30 9 C 12.9903 3.0 0.0 0
M  V30 10 O 11.2583 1.0 0.0 0
M  V30 11 C 12.1243 2.4999 0.0 0
M  V30 12 O 12.9903 4.0 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 11.2583 2.9999 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 11.2583 -1.0 0.0 0
M  V30 18 O 12.1243 -1.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 O 13.8564 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 7.7942 0.9999 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 4.3301 1.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.866 1.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PI@@@DBNIMKHblbfbTTrVdtQVTVRbrTDTZjjjjjjjjjjh@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|bOrt^M^}\{bUDD@iu?rt^M^}u?sWoWx@u?sWo]_|u{u~@M_|u{wW?M^}_`@

>  <Molecule Name>
BTM03101

>  <Molecule Name 2>
BTM03101

>  <InChI>
InChI=1S/C26H50O9/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-26(5,19(28)15-27)35-25-22(31)20(29)21(30)23(34-25)24(32)33/h16-23,25,27-31H,6-15H2,1-5H3,(H,32,33)

>  <InChiKey>
RBENPEFWRWMNOE-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(OC1OC(C(O)=O)C(C(C1O)O)O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H50O9

>  <Major_Isotope_Mass>
506.345483

>  <ALogP>
-1.4005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03101

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

>  <Precursor_InChIKey>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.0836 0.0 0.0 0
M  V30 2 O 22.8336 -1.299 0.0 0
M  V30 3 O 21.3336 1.299 0.0 0
M  V30 4 O 20.7846 -0.75 0.0 0
M  V30 5 O 23.3827 0.75 0.0 0
M  V30 6 C 19.4856 0.0 0.0 0
M  V30 7 C 18.1865 -0.75 0.0 0
M  V30 8 O 18.1865 -2.25 0.0 0
M  V30 9 C 16.8875 0.0 0.0 0
M  V30 10 O 17.6375 1.299 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 16.1375 1.299 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9904 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 11.6913 1.5 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 6.4952 1.5 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@r@HHpSd`AFRRGJZSYJKIQYJKUUUUUUUT@@ !BmGos^x`BupJH_X`B_`BH__M{b@Jt^xa}b@JH_X`B_c~H_X`BbGvH@gx?bGvH@ha}b@I~Op

>  <Molecule Name>
BTM03102

>  <Molecule Name 2>
BTM03102

>  <InChI>
InChI=1S/C20H42O6S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,22)19(21)15-26-27(23,24)25/h16-19,21-22H,6-15H2,1-5H3,(H,23,24,25)

>  <InChiKey>
CUPBJIQXXQSMJM-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O6S

>  <Major_Isotope_Mass>
410.27021

>  <ALogP>
0.1954

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03102

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

>  <Precursor_InChIKey>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 20.7846 -0.75 0.0 0
M  V30 2 O 20.0346 -2.049 0.0 0
M  V30 3 O 21.5346 0.549 0.0 0
M  V30 4 O 19.4856 0.0 0.0 0
M  V30 5 O 22.0836 -1.5 0.0 0
M  V30 6 C 18.1865 -0.75 0.0 0
M  V30 7 C 16.8875 0.0 0.0 0
M  V30 8 C 18.1865 -2.25 0.0 0
M  V30 9 O 17.6375 1.299 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 16.1375 1.299 0.0 0
M  V30 12 O 16.8875 -3.0 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9904 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 11.6913 1.5 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 6.4952 1.5 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmk@r@HHpPV`AFRRGQRKEJKIQYJKUUUUUUUT@@ !BmGos^}\Bb@KW_]_|_c~t^M]}|wbH_]\BuwwW?M]}_`CW@m]}u?sW_Wx@upKW_]_|uwu~@@

>  <Molecule Name>
BTM03103

>  <Molecule Name 2>
BTM03103

>  <InChI>
InChI=1S/C20H42O6S/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,22)19(15-21)26-27(23,24)25/h16-19,21-22H,6-15H2,1-5H3,(H,23,24,25)

>  <InChiKey>
PPTSBNOAQVCCGM-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H42O6S

>  <Major_Isotope_Mass>
410.27021

>  <ALogP>
0.1954

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03103

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3

>  <Precursor_InChIKey>
CGIHFIDULQUVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.3133

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 9.9999 0.0 0
M  V30 2 C 2.598 8.9999 0.0 0
M  V30 3 O 1.732 8.4999 0.0 0
M  V30 4 C 3.4641 8.4999 0.0 0
M  V30 5 O 3.4641 7.4999 0.0 0
M  V30 6 C 4.3301 8.9999 0.0 0
M  V30 7 C 4.3301 6.9999 0.0 0
M  V30 8 O 4.3301 9.9999 0.0 0
M  V30 9 C 5.1961 8.4999 0.0 0
M  V30 10 O 4.3301 5.9999 0.0 0
M  V30 11 C 5.1961 7.4999 0.0 0
M  V30 12 O 6.0621 8.9999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 O 6.0621 7.0 0.0 0
M  V30 15 C 5.1961 4.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 O 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 1.0 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 8.6602 1.4999 0.0 0
M  V30 23 C 8.6602 -0.4999 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 9.5262 1.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PI@@@DBNIMKODlbfbTTrVrRRbbRJRRPb`tsUUUUUTAAUUT@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOU_|usuW?M\}U?sWOWx@U?q~wu_|_`CWOU_|usuW?M\}U?sWOU_|

>  <Molecule Name>
BTM03104

>  <Molecule Name 2>
BTM03104

>  <InChI>
InChI=1S/C25H40O9/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)32-16-14-31-15-17-33-25-22(28)20(26)21(27)23(34-25)24(29)30/h9-10,12-13,20-23,25-28H,2-8,11,14-17H2,1H3,(H,29,30)

>  <InChiKey>
MTVSKEUKTFCPBQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1OCCOCCOC2OC(C(O)=O)C(C(C2O)O)O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H40O9

>  <Major_Isotope_Mass>
484.267233

>  <ALogP>
-2.5595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03104

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRLGETDMEIMLQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1OCCOCCO)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)22-17-16-21-15-14-20/h9-10,12-13,20H,2-8,11,14-17H2,1H3

>  <Precursor_InChIKey>
RRLGETDMEIMLQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2351

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 10.4999 0.0 0
M  V30 2 O 7.9951 10.4999 0.0 0
M  V30 3 O 4.9951 10.4999 0.0 0
M  V30 4 O 6.4951 8.9999 0.0 0
M  V30 5 O 6.4951 11.9999 0.0 0
M  V30 6 C 7.7942 8.2499 0.0 0
M  V30 7 C 7.7942 6.7499 0.0 0
M  V30 8 O 9.0932 5.9999 0.0 0
M  V30 9 C 9.0932 4.4999 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 O 10.3923 2.25 0.0 0
M  V30 12 C 11.6913 1.5 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 12.9903 2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 14.2894 1.5 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@r@HHpSb`AFRRGIIIQQIEIIHLUjjj@`jjh@@ !B|wbt^M^}bKwW?M^}upKWo]\Bu{wW@m^}_`CW?Gx?u?q~@M^}upKWo]\Bu{wW?M^}upH

>  <Molecule Name>
BTM03105

>  <Molecule Name 2>
BTM03105

>  <InChI>
InChI=1S/C19H32O6S/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)24-16-14-23-15-17-25-26(20,21)22/h9-10,12-13H,2-8,11,14-17H2,1H3,(H,20,21,22)

>  <InChiKey>
GXXUHMFKNMWXSG-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1OCCOCCOS(O)(=O)=O)CCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32O6S

>  <Major_Isotope_Mass>
388.19196

>  <ALogP>
-0.9636

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03105

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RRLGETDMEIMLQU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1OCCOCCO)CCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C19H32O3/c1-2-3-4-5-6-7-8-11-18-12-9-10-13-19(18)22-17-16-21-15-14-20/h9-10,12-13,20H,2-8,11,14-17H2,1H3

>  <Precursor_InChIKey>
RRLGETDMEIMLQU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.2351

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 -3.0 0.0 0
M  V30 2 C 2.598 -2.25 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 O 5.1961 -2.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 6.4952 -3.0 0.0 0
M  V30 8 O 2.598 -5.25 0.0 0
M  V30 9 C 5.1961 -5.25 0.0 0
M  V30 10 O 7.7942 -2.25 0.0 0
M  V30 11 C 6.4952 -4.5 0.0 0
M  V30 12 O 5.1961 -6.75 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 7.7942 -5.25 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 O 5.1961 -0.75 0.0 0
M  V30 18 N 6.4952 1.5 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 10.5932 0.0 0.0 0
M  V30 21 C 9.8432 -1.299 0.0 0
M  V30 22 C 7.7942 2.25 0.0 0
M  V30 23 O 10.3923 2.25 0.0 0
M  V30 24 C 7.7942 3.75 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 O 10.3923 3.75 0.0 0
M  V30 27 O 9.0932 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@H`PSdmVBvZ|bfbTTrVfbdrNTDijjjjijjih@@ !B_`CW@hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?WrfUDHa}u{u~Oxa}b@I~Op

>  <Molecule Name>
BTM03106

>  <Molecule Name 2>
BTM03106

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,5-17)11(12(23)16-4-3-6(18)19)27-14-9(22)7(20)8(21)10(26-14)13(24)25/h7-11,14,17,20-22H,3-5H2,1-2H3,(H,16,23)(H,18,19)(H,24,25)

>  <InChiKey>
OILNOOAQSJLGCS-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(CO)C)OC1OC(C(O)=O)C(C(C1O)O)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.6248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03106

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 9.8432 1.299 0.0 0
M  V30 18 C 8.3432 1.299 0.0 0
M  V30 19 O 7.7942 -2.25 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 N 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@J`PSdmVRVZ|bfbTTrVtbefRTDijjjjjjZih@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}l?at~Gy_R@I~PLb}R@KHoT`B_dCHoP

>  <Molecule Name>
BTM03107

>  <Molecule Name 2>
BTM03107

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,11(22)12(23)16-4-3-6(17)18)5-26-14-9(21)7(19)8(20)10(27-14)13(24)25/h7-11,14,19-22H,3-5H2,1-2H3,(H,16,23)(H,17,18)(H,24,25)

>  <InChiKey>
VLWARNHICYTNFB-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(COC1OC(C(O)=O)C(C(C1O)O)O)C)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.6248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03107

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 N 6.4952 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 O 3.8971 1.5 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 1.848 -2.049 0.0 0
M  V30 26 C 3.348 -2.049 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@H`PSdmV]fj|bfbTTrVaRTttbDijjjjZijjh@@ !BOwz}uwvH@hc__kwpo]]}bOrHwwx?_`A~_X`Bu?rH@G{|b@A~@m_|bKvH@G{|bAAUJU|@_`

>  <Molecule Name>
BTM03108

>  <Molecule Name 2>
BTM03108

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,5-17)11(22)12(23)16-4-3-6(18)26-14-9(21)7(19)8(20)10(27-14)13(24)25/h7-11,14,17,19-22H,3-5H2,1-2H3,(H,16,23)(H,24,25)

>  <InChiKey>
JKGAYKRDCFJVJS-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.7823

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03108

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9904 -0.75 0.0 0
M  V30 2 O 12.2404 -2.049 0.0 0
M  V30 3 O 13.7404 0.549 0.0 0
M  V30 4 O 11.6913 0.0 0.0 0
M  V30 5 O 14.2894 -1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 9 C 9.8432 1.299 0.0 0
M  V30 10 C 8.3432 1.299 0.0 0
M  V30 11 O 7.7942 -2.25 0.0 0
M  V30 12 C 6.4952 0.0 0.0 0
M  V30 13 O 6.4952 1.5 0.0 0
M  V30 14 N 5.1961 -0.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli`J@KPQ`bcQR@HrRPyRJVYIQZjjfjZGJ@@ !B|wbt^Ha}uwvH?Ha}bOrt^?M{_`BH_Wx?b@JH_Xc|bGvH?Gx?

>  <Molecule Name>
BTM03109

>  <Molecule Name 2>
BTM03109

>  <InChI>
InChI=1S/C9H17NO8S/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H,15,16,17)

>  <InChiKey>
GBLDVSYHYAXRON-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(COS(O)(=O)=O)C)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO8S

>  <Major_Isotope_Mass>
299.067488

>  <ALogP>
-1.0289

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03109

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 9.8432 -1.7009 0.0 0
M  V30 3 O 8.3432 -4.299 0.0 0
M  V30 4 O 7.7942 -2.25 0.0 0
M  V30 5 O 10.3923 -3.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 O 5.1961 -0.75 0.0 0
M  V30 10 N 6.4952 1.5 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 9.8432 1.299 0.0 0
M  V30 13 C 8.3432 1.299 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 O 11.6913 0.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C 3.8971 4.5 0.0 0
M  V30 18 O 2.598 3.75 0.0 0
M  V30 19 O 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli`J@IPQ``gQR@HrRPzJJSHyQZjZjjZEJ@@ !BraA@J]\B_c}~@M_|bOq~@M]}bGws^KQxu?rH?M]}u?q~@M]}

>  <Molecule Name>
BTM03110

>  <Molecule Name 2>
BTM03110

>  <InChI>
InChI=1S/C9H17NO8S/c1-9(2,5-11)7(18-19(15,16)17)8(14)10-4-3-6(12)13/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16,17)

>  <InChiKey>
KSRLGGKPHLSBJH-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(CO)C)OS(O)(=O)=O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO8S

>  <Major_Isotope_Mass>
299.067488

>  <ALogP>
-1.0289

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03110

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -2.25 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 N 9.0932 0.0 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0 CFG=1
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 O 11.6913 1.5 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 C 12.2404 -2.049 0.0 0
M  V30 11 C 13.7404 -2.049 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 O 15.5884 -0.75 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 N 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fliPp@DNAPuhirJIQZQHpiQjjjijZFB@@ !B_`BH@m\BbGu~@M]}b@KW@kQ{|wnH_]]}_c~H?Ha}bOq~@Ha}

>  <Molecule Name>
BTM03111

>  <Molecule Name 2>
BTM03111

>  <InChI>
InChI=1S/C11H20N2O6/c1-11(2,6-14)9(18)10(19)12-4-3-7(15)13-5-8(16)17/h9,14,18H,3-6H2,1-2H3,(H,12,19)(H,13,15)(H,16,17)

>  <InChiKey>
KMGMZMXXXUCLNC-UHFFFAOYSA-N

>  <SMILES>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20N2O6

>  <Major_Isotope_Mass>
276.132136

>  <ALogP>
-1.8167

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03111

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CNC(C(C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 73 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.4824 -2.2595 0.0 0
M  V30 2 C 24.787 -1.5063 0.0 0
M  V30 3 O 26.0915 -2.2595 0.0 0
M  V30 4 C 24.787 0.0 0.0 0
M  V30 5 C 26.0915 -3.7659 0.0 0
M  V30 6 O 24.787 1.5063 0.0 0
M  V30 7 C 26.0915 -0.7531 0.0 0
M  V30 8 C 23.4824 -0.7531 0.0 0
M  V30 9 C 27.3961 -4.5191 0.0 0
M  V30 10 C 26.0915 2.2595 0.0 0
M  V30 11 C 27.3961 0.0 0.0 0
M  V30 12 C 22.1778 0.0 0.0 0
M  V30 13 C 27.3961 -6.0255 0.0 0
M  V30 14 O 27.4862 1.6718 0.0 0
M  V30 15 C 26.0915 3.7659 0.0 0
M  V30 16 O 27.2161 1.1757 0.0 0
M  V30 17 O 28.7007 -0.7531 0.0 0
M  V30 18 O 22.1778 1.5063 0.0 0
M  V30 19 O 20.8732 -0.7531 0.0 0
M  V30 20 C 28.7007 -6.7787 0.0 0
M  V30 21 C 28.7007 2.2595 0.0 0
M  V30 22 O 24.787 4.5191 0.0 0
M  V30 23 C 27.3961 4.5191 0.0 0
M  V30 24 C 28.7007 -2.2595 0.0 0
M  V30 25 C 19.5686 0.0 0.0 0
M  V30 26 C 28.7007 -8.2851 0.0 0
M  V30 27 C 30.0053 1.5063 0.0 0
M  V30 28 C 28.7007 3.7659 0.0 0
M  V30 29 O 27.3961 6.0255 0.0 0
M  V30 30 C 30.0053 -3.0127 0.0 0
M  V30 31 C 19.5686 1.5063 0.0 0
M  V30 32 C 30.0053 -9.0383 0.0 0
M  V30 33 O 30.0053 0.0 0.0 0
M  V30 34 O 31.3098 2.2595 0.0 0
M  V30 35 O 30.0053 4.5191 0.0 0
M  V30 36 C 30.0053 -4.5191 0.0 0
M  V30 37 C 18.2641 2.2595 0.0 0
M  V30 38 C 30.0053 -10.5447 0.0 0
M  V30 39 C 31.3098 -5.2723 0.0 0
M  V30 40 C 18.2641 3.7659 0.0 0
M  V30 41 C 31.3098 -11.2979 0.0 0
M  V30 42 C 32.6144 -4.5191 0.0 0
M  V30 43 C 16.9595 4.5191 0.0 0
M  V30 44 C 31.3098 -12.8043 0.0 0
M  V30 45 C 32.6144 -3.0127 0.0 0
M  V30 46 C 16.9595 6.0255 0.0 0
M  V30 47 C 30.0053 -13.5575 0.0 0
M  V30 48 C 33.919 -2.2595 0.0 0
M  V30 49 C 15.6549 6.7787 0.0 0
M  V30 50 C 30.0053 -15.0639 0.0 0
M  V30 51 C 33.919 -0.7531 0.0 0
M  V30 52 C 15.6549 8.2851 0.0 0
M  V30 53 C 28.7007 -15.8171 0.0 0
M  V30 54 C 35.2236 0.0 0.0 0
M  V30 55 C 14.3503 9.0383 0.0 0
M  V30 56 C 28.7007 -17.3235 0.0 0
M  V30 57 C 35.2236 1.5063 0.0 0
M  V30 58 C 14.3503 10.5447 0.0 0
M  V30 59 C 27.3961 -18.0767 0.0 0
M  V30 60 C 36.5282 2.2595 0.0 0
M  V30 61 C 13.0457 11.2979 0.0 0
M  V30 62 C 27.3961 -19.5831 0.0 0
M  V30 63 C 36.5282 3.7659 0.0 0
M  V30 64 C 13.0457 12.8043 0.0 0
M  V30 65 C 26.0915 -20.3363 0.0 0
M  V30 66 C 37.8327 4.5191 0.0 0
M  V30 67 C 11.7412 13.5575 0.0 0
M  V30 68 C 37.8327 6.0255 0.0 0
M  V30 69 C 11.7412 15.0639 0.0 0
M  V30 70 C 39.1373 6.7787 0.0 0
M  V30 71 C 10.4366 15.8171 0.0 0
M  V30 72 C 39.1373 8.2851 0.0 0
M  V30 73 C 10.4366 17.3235 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 50 53
M  V30 53 1 51 54
M  V30 54 1 52 55
M  V30 55 1 53 56
M  V30 56 1 54 57
M  V30 57 1 55 58
M  V30 58 1 56 59
M  V30 59 1 57 60
M  V30 60 1 58 61
M  V30 61 1 59 62
M  V30 62 1 60 63
M  V30 63 1 61 64
M  V30 64 1 62 65
M  V30 65 1 63 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 68 70
M  V30 70 1 69 71
M  V30 71 1 70 72
M  V30 72 1 71 73
M  V30 73 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
giLdAX@@@BBaX|AHbRh\APdVQQJQIIJJJIJ[ISIIQYJiIIIIIIIIIIIIIYIIMMcUUUULuUUUTuUUUUUUUUUUUUT@@@ !Bg|es^IWOriA~wu\BpBes^Db}U{th@LjPB@I~Ww{_UpJUDL@i\waHoU^}BGuWoWSxriAH@gy__m}W@l@i\wa~`Db}RKuWoWSxriAW@l@i\waWoWSxriAW@l@i\waWoWSxriAW?L@i\waWoWSxriAW?L@i\waWoWSxriAW?L@i\waWoWSxU?s@JU^}]OaW?L@i

>  <Molecule Name>
BTM03112

>  <Molecule Name 2>
BTM03112

>  <InChI>
InChI=1S/C60H112O13/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-69-51(61)49-60(73-58-55(65)53(63)54(64)56(72-58)57(66)67,59(68)71-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-52(62)70-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h53-56,58,63-65H,4-50H2,1-3H3,(H,66,67)

>  <InChiKey>
NMVFEYFJGOIGLS-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCCCCC)C(=O)C(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(OCCCCCCCCCCCCCCCC)=O)CC(OCCCCCCCCCCCCCCCC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C60H112O13

>  <Major_Isotope_Mass>
1040.810294

>  <ALogP>
-14.5009

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03112

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFSILXVOQAJFIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCCCCC)C(=O)C(O)(CC(OCCCCCCCCCCCCCCCC)=O)CC(OCCCCCCCCCCCCCCCC)=O

>  <Precursor_InChI>
InChI=1S/C54H104O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-59-51(55)49-54(58,53(57)61-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-52(56)60-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58H,4-50H2,1-3H3

>  <Precursor_InChIKey>
PFSILXVOQAJFIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
864.7782

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 -7.9999 0.0 0
M  V30 2 C 0.0 -7.4999 0.0 0
M  V30 3 O 0.866 -7.9999 0.0 0
M  V30 4 C 0.0 -6.4999 0.0 0
M  V30 5 O 0.866 -5.9999 0.0 0
M  V30 6 C -0.866 -5.9999 0.0 0
M  V30 7 C 0.866 -5.0 0.0 0
M  V30 8 O -1.732 -6.4999 0.0 0
M  V30 9 C -0.866 -5.0 0.0 0
M  V30 10 N 1.732 -4.5 0.0 0
M  V30 11 C 0.0 -4.4999 0.0 0
M  V30 12 O -1.732 -4.4999 0.0 0
M  V30 13 C 1.732 -3.4999 0.0 0
M  V30 14 O 0.0 -3.4999 0.0 0
M  V30 15 C 2.598 -3.0 0.0 0
M  V30 16 C 0.866 -2.9999 0.0 0
M  V30 17 C 2.598 -2.0 0.0 0
M  V30 18 C 3.4641 -3.5 0.0 0
M  V30 19 C 0.866 -1.9999 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 N 1.732 -0.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikPp@IE@`gMVrJZIQSIZZIEQHRdyZjjj`HJj`@@ !Bb@JHoWx@u?rH@gx@bKu~@M_|bOrH@m^}_`A~O}\Bu{vHo]^}u?sWo]\B_c?Wo]^}

>  <Molecule Name>
BTM03113

>  <Molecule Name 2>
BTM03113

>  <InChI>
InChI=1S/C17H26N2O6/c1-4-19(5-2)10-6-7-11(9(3)8-10)18-16-14(22)12(20)13(21)15(25-16)17(23)24/h6-8,12-16,18,20-22H,4-5H2,1-3H3,(H,23,24)

>  <InChiKey>
MXIVBUDPFLEOPO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1C)N(CC)CC)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26N2O6

>  <Major_Isotope_Mass>
354.179087

>  <ALogP>
0.7347

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03113

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBTWVJKPQPQTDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1C)N(CC)CC)N

>  <Precursor_InChI>
InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3

>  <Precursor_InChIKey>
XBTWVJKPQPQTDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1469

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 -9.0 0.0 0
M  V30 2 C 1.299 -7.5 0.0 0
M  V30 3 N 2.598 -6.75 0.0 0
M  V30 4 C 0.0 -6.75 0.0 0
M  V30 5 C 2.598 -5.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 1.299 -4.5 0.0 0
M  V30 8 C 3.8971 -3.0 0.0 0
M  V30 9 C 5.1961 -5.25 0.0 0
M  V30 10 C 1.299 -3.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 N 2.598 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aQ@@DZAdTVbbQTRdij@`jh@@ !B|Ku~_?B|mwu~_{]|mwwp_[_}mwrw_[]|_g~w_[]}

>  <Molecule Name>
BTM03114

>  <Molecule Name 2>
BTM03114

>  <InChI>
InChI=1S/C13H20N2O/c1-5-15(6-2)12-7-8-13(10(3)9-12)14-11(4)16/h7-9H,5-6H2,1-4H3,(H,14,16)

>  <InChiKey>
ORCJVXMOXNZNAY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1C)N(CC)CC)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20N2O

>  <Major_Isotope_Mass>
220.157563

>  <ALogP>
2.2032

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03114

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBTWVJKPQPQTDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1C)N(CC)CC)N

>  <Precursor_InChI>
InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3

>  <Precursor_InChIKey>
XBTWVJKPQPQTDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1469

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@h@@DDhsdyKUIfUVunvVB}EjVjjjij`@@ !B_c~Ho]^}bOq~Owx?bKwWo]]}|Oq~wwx?bKwW__A}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM03115

>  <Molecule Name 2>
BTM03115

>  <InChI>
InChI=1S/C12H14O10/c13-2-4-1-5(14)6(3-20-4)21-12-9(17)7(15)8(16)10(22-12)11(18)19/h1,3,7-10,12-13,15-17H,2H2,(H,18,19)

>  <InChiKey>
IFZBZQRXJIDWFA-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=C(OC1)CO)=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O10

>  <Major_Isotope_Mass>
318.058697

>  <ALogP>
-1.4722

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03115

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BEJNERDRQOWKJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=C(OC1)CO)=O)O

>  <Precursor_InChI>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

>  <Precursor_InChIKey>
BEJNERDRQOWKJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0266

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -1.299 -4.4999 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\N`HSBx{@HrRPyQIIKjuTtm@@ !BmGos^}\Bb@KWo]\B_`CWo]_|u?sWo]^}upH

>  <Molecule Name>
BTM03116

>  <Molecule Name 2>
BTM03116

>  <InChI>
InChI=1S/C6H6O7S/c7-5-1-4(12-3-6(5)8)2-13-14(9,10)11/h1,3,8H,2H2,(H,9,10,11)

>  <InChiKey>
HLHRROBEXOJJSD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=C(OC1)COS(O)(=O)=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H6O7S

>  <Major_Isotope_Mass>
221.983424

>  <ALogP>
0.2812

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03116

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BEJNERDRQOWKJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=C(OC1)CO)=O)O

>  <Precursor_InChI>
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2

>  <Precursor_InChIKey>
BEJNERDRQOWKJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0266

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.4999 0.0 0
M  V30 2 C 14.7224 0.0 0.0 0
M  V30 3 O 14.7224 1.0 0.0 0
M  V30 4 C 13.8564 -0.5 0.0 0
M  V30 5 O 12.9903 0.0 0.0 0
M  V30 6 C 13.8564 -1.4999 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 14.7224 -1.9999 0.0 0
M  V30 9 C 12.9903 -1.9999 0.0 0
M  V30 10 N 11.2583 0.0 0.0 0
M  V30 11 C 12.1243 -1.4999 0.0 0
M  V30 12 O 12.9903 -3.0 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 11.2583 -1.9999 0.0 0
M  V30 15 O 10.3923 -1.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 O 6.0621 0.9999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgPH@IU@`gMV\WHiheELehTdidddISUUUTuTuUT@@ !Bb@JHoWx@u?rH?Gx@bKu~@M_|bOrH@m^}_`A~O}\Bu{wW?M^}u?q~@M^}upKWo]_|u{wW?M^}

>  <Molecule Name>
BTM03117

>  <Molecule Name 2>
BTM03117

>  <InChI>
InChI=1S/C18H32N2O8/c1-2-3-4-7-10-19-11(21)8-5-6-9-12(22)20-17-15(25)13(23)14(24)16(28-17)18(26)27/h13-17,23-25H,2-10H2,1H3,(H,19,21)(H,20,22)(H,26,27)

>  <InChiKey>
WGWDIOBDVDFTKP-UHFFFAOYSA-N

>  <SMILES>
CCCCCCNC(CCCCC(NC1C(C(O)C(C(O1)C(O)=O)O)O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H32N2O8

>  <Major_Isotope_Mass>
404.215866

>  <ALogP>
-4.816

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03117

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QDBQXOAICGSACD-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCNC(CCCCC(N)=O)=O

>  <Precursor_InChI>
InChI=1S/C12H24N2O2/c1-2-3-4-7-10-14-12(16)9-6-5-8-11(13)15/h2-10H2,1H3,(H2,13,15)(H,14,16)

>  <Precursor_InChIKey>
QDBQXOAICGSACD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.1837

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 21.6506 3.0 0.0 0
M  V30 2 C 20.7846 2.4999 0.0 0
M  V30 3 O 19.9185 2.9999 0.0 0
M  V30 4 C 20.7846 1.5 0.0 0
M  V30 5 O 19.9185 0.9999 0.0 0
M  V30 6 C 21.6506 1.0 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 O 22.5166 1.5 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 O 22.5166 -0.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 20.7846 -1.4999 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 O 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 O 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 O 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 36 C -0.866 0.0 0.0 0
M  V30 37 C 0.0 -1.4999 0.0 0
M  V30 38 C -1.732 -0.4999 0.0 0
M  V30 39 C -0.866 1.0 0.0 0
M  V30 40 C -0.866 -1.9999 0.0 0
M  V30 41 C -1.732 -1.4999 0.0 0
M  V30 42 C 0.0 1.4999 0.0 0
M  V30 43 C 0.0 2.5 0.0 0
M  V30 44 C 0.866 2.9999 0.0 0
M  V30 45 C 0.866 3.9999 0.0 0
M  V30 46 C 1.732 4.4999 0.0 0
M  V30 47 C 1.732 5.4999 0.0 0
M  V30 48 C 2.598 5.9999 0.0 0
M  V30 49 C 2.598 6.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 2 38 41
M  V30 41 1 39 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 9 11
M  V30 50 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehtpG@@@DBNIMKODjamgh\bfbTTrVrRRRRRRRRRTTRQRRRDTyEZjjjjjjjjjj`HJjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~Os]|MsvHoS\}Mwq~Os\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03118

>  <Molecule Name 2>
BTM03118

>  <InChI>
InChI=1S/C35H60O14/c1-2-3-4-5-6-7-8-11-28-12-9-10-13-29(28)47-26-24-45-22-20-43-18-16-41-14-15-42-17-19-44-21-23-46-25-27-48-35-32(38)30(36)31(37)33(49-35)34(39)40/h9-10,12-13,30-33,35-38H,2-8,11,14-27H2,1H3,(H,39,40)

>  <InChiKey>
PPFVCEQERIXYMF-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(CCCCCCCCC)=CC=CC1)CCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H60O14

>  <Major_Isotope_Mass>
704.398307

>  <ALogP>
-3.0866

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03118

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPBDNFXBBNDIIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C(CCCCCCCCC)=CC=CC1)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-11-28-12-9-10-13-29(28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h9-10,12-13,30H,2-8,11,14-27H2,1H3

>  <Precursor_InChIKey>
HPBDNFXBBNDIIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.3662

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8778 0.0 0.0 0
M  V30 2 O 30.6278 -1.299 0.0 0
M  V30 3 O 29.1278 1.299 0.0 0
M  V30 4 O 28.5788 -0.75 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 O 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 28 C -1.299 0.0 0.0 0
M  V30 29 C 0.0 -2.25 0.0 0
M  V30 30 C -2.598 -0.7499 0.0 0
M  V30 31 C -1.299 1.5 0.0 0
M  V30 32 C -1.299 -2.9999 0.0 0
M  V30 33 C -2.598 -2.2499 0.0 0
M  V30 34 C 0.0 2.25 0.0 0
M  V30 35 C 0.0 3.75 0.0 0
M  V30 36 C 1.299 4.5 0.0 0
M  V30 37 C 1.299 6.0 0.0 0
M  V30 38 C 2.598 6.7499 0.0 0
M  V30 39 C 2.598 8.2499 0.0 0
M  V30 40 C 3.8971 8.9999 0.0 0
M  V30 41 C 3.8971 10.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 2 30 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYPMH@HDLBNEK@lfi`@cIICddddddddddeEDdTddo`Ujjjjjjjj@`jjh@@@ !B|wbt^M^}bKwW@m^}upKWo]\Bu{wW@m^}upKWo]\Bu{wW@m^}upKWo]\Bu{wW@m^}upI~@M\BbOq~@M^}_`BH?M\Bu{wW@m^}u?sWo]\Bu{t

>  <Molecule Name>
BTM03119

>  <Molecule Name 2>
BTM03119

>  <InChI>
InChI=1S/C29H52O11S/c1-2-3-4-5-6-7-8-11-28-12-9-10-13-29(28)39-26-24-37-22-20-35-18-16-33-14-15-34-17-19-36-21-23-38-25-27-40-41(30,31)32/h9-10,12-13H,2-8,11,14-27H2,1H3,(H,30,31,32)

>  <InChiKey>
RFOQUCQSPZRSNI-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(CCCCCCCCC)=CC=CC1)CCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H52O11S

>  <Major_Isotope_Mass>
608.323033

>  <ALogP>
-1.4907

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03119

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPBDNFXBBNDIIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C(CCCCCCCCC)=CC=CC1)CCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C29H52O8/c1-2-3-4-5-6-7-8-11-28-12-9-10-13-29(28)37-27-26-36-25-24-35-23-22-34-21-20-33-19-18-32-17-16-31-15-14-30/h9-10,12-13,30H,2-8,11,14-27H2,1H3

>  <Precursor_InChIKey>
HPBDNFXBBNDIIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.3662

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 O 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPG@@@DBNIMKODjamg`TfyYm_UUUUUVuUUQEFjjjjjjjjjijjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03120

>  <Molecule Name 2>
BTM03120

>  <InChI>
InChI=1S/C30H56O14/c1-2-3-4-5-6-7-8-9-10-11-24(31)42-22-20-40-18-16-38-14-12-37-13-15-39-17-19-41-21-23-43-30-27(34)25(32)26(33)28(44-30)29(35)36/h25-28,30,32-34H,2-23H2,1H3,(H,35,36)

>  <InChiKey>
NKCLDVWKMIKBBO-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCC)CCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H56O14

>  <Major_Isotope_Mass>
640.367006

>  <ALogP>
-5.3333

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03120

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDTQVQPVUYLMJJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)CCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-24(26)32-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-12-25/h25H,2-23H2,1H3

>  <Precursor_InChIKey>
IDTQVQPVUYLMJJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3349

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 O 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PMH@HDLBNEK@lfa`@cIICdddddddddidddddmUUUUUUSUUUP@@ !Bu@^KA?A|mwsp?_A||Gwp_OC}|Gsp__A||Owp_OA}|Osp__A||Gwp?OA}|Gsp_Wy?|Osp__A||Gwp?OA}|Gsp?_A||Gwp_@

>  <Molecule Name>
BTM03121

>  <Molecule Name 2>
BTM03121

>  <InChI>
InChI=1S/C24H48O11S/c1-2-3-4-5-6-7-8-9-10-11-24(25)34-22-20-32-18-16-30-14-12-29-13-15-31-17-19-33-21-23-35-36(26,27)28/h2-23H2,1H3,(H,26,27,28)

>  <InChiKey>
JDWIBGWMTHZVKG-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCC)CCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H48O11S

>  <Major_Isotope_Mass>
544.291733

>  <ALogP>
-3.7374

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03121

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IDTQVQPVUYLMJJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)CCCCCCCCCCC)CCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C24H48O8/c1-2-3-4-5-6-7-8-9-10-11-24(26)32-23-22-31-21-20-30-19-18-29-17-16-28-15-14-27-13-12-25/h25H,2-23H2,1H3

>  <Precursor_InChIKey>
IDTQVQPVUYLMJJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.3349

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 O -6.9282 -0.4999 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 2 19 21
M  V30 26 2 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVkMR[efu{egaJRVoVjjjh@@H`@@ !B_c~Ho]]}upI~w{]}bKwW?]\B_m~~Owx@uwwW@h`B_`CW_Wx@upJH@m\B_`CW_P

>  <Molecule Name>
BTM03122

>  <Molecule Name 2>
BTM03122

>  <InChI>
InChI=1S/C16H16O8/c17-9-5-1-4-8-7(9)3-2-6-10(8)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16-20H,(H,21,22)

>  <InChiKey>
OWFPUADNZKXFDE-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1C(=CC=C2)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.4014

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03122

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOKGTLAJQHTOKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1C(=CC=C2)O)O

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H

>  <Precursor_InChIKey>
BOKGTLAJQHTOKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPp@IA@`gMVR[efu{gQJSejjjjB@h@@ !B_`BH?M_|u{u~@M\Bb@KW@m^}_`A~@Gx?upJHo]]}b@I~Owx?uwwWoP

>  <Molecule Name>
BTM03123

>  <Molecule Name 2>
BTM03123

>  <InChI>
InChI=1S/C13H18N2O6/c1-5-2-3-6(14)7(4-5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

>  <InChiKey>
NLCARBYVXVJYFC-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(C)=CC=C1N)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N2O6

>  <Major_Isotope_Mass>
298.116486

>  <ALogP>
-0.5475

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03123

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(C)=CC=C1N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPp@IA@`gMVR[efu{gqJSejjjjB@h@@ !B_`BH?M_|u{u~@M_|bOsW?M^}_`A~@Gx?upKWoXb}u?q~Owx?bKu~Op

>  <Molecule Name>
BTM03124

>  <Molecule Name 2>
BTM03124

>  <InChI>
InChI=1S/C13H18N2O6/c1-5-2-3-7(6(14)4-5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

>  <InChiKey>
VONLOMDEQCHZRB-UHFFFAOYSA-N

>  <SMILES>
NC1=CC(C)=CC=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N2O6

>  <Major_Isotope_Mass>
298.116486

>  <ALogP>
-0.5475

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03124

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(C)=CC=C1N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 N -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMH@DxDf^YvUZ``H@@ !B_`CW?Hc|uwu~O}\BbGwW_]]}u?sW?@

>  <Molecule Name>
BTM03125

>  <Molecule Name 2>
BTM03125

>  <InChI>
InChI=1S/C9H12N2O/c1-6-3-4-8(10)9(5-6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

>  <InChiKey>
CDOUPQQJGFCACL-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(C)=CC=C1N)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O

>  <Major_Isotope_Mass>
164.094963

>  <ALogP>
0.921

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03125

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(C)=CC=C1N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 N -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMH@DxDf^Y~UZ``H@@ !Bm{u~_{^||Ou~_?B|mwwp__C}|Gsp_P

>  <Molecule Name>
BTM03126

>  <Molecule Name 2>
BTM03126

>  <InChI>
InChI=1S/C9H12N2O/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

>  <InChiKey>
JBJRVPVZADJOOX-UHFFFAOYSA-N

>  <SMILES>
NC1=CC(C)=CC=C1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O

>  <Major_Isotope_Mass>
164.094963

>  <ALogP>
0.921

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03126

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(C)=CC=C1N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.7499 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 5.1961 -2.2499 0.0 0
M  V30 10 O 0.0 -2.2499 0.0 0
M  V30 11 C 1.299 -4.5 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.7499 0.0 0
M  V30 15 C 6.4951 -2.9999 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 C 6.4951 -4.4999 0.0 0
M  V30 22 O -2.598 -2.2499 0.0 0
M  V30 23 C -1.299 -4.4999 0.0 0
M  V30 24 C -3.8971 -2.9999 0.0 0
M  V30 25 O 0.0 -5.25 0.0 0
M  V30 26 C -2.598 -5.2499 0.0 0
M  V30 27 C -5.1961 -2.2499 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 29 O -2.598 -6.7499 0.0 0
M  V30 30 O -5.1961 -0.7499 0.0 0
M  V30 31 O -6.4951 -2.9999 0.0 0
M  V30 32 O -5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 12 17
M  V30 33 1 15 20
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPI@@@DIJackgolbbTTTRbRtRTzbfTV`SfTvsTEPUQUUUTtT@@@ !B_c~H_]^}b@KW?Gx?bGu~@Gx@u{wWoWx?b@JH?M_|_c~H_]^}_`A~@K^}_hCW?Hc|m?sWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM03127

>  <Molecule Name 2>
BTM03127

>  <InChI>
InChI=1S/C23H32O9/c1-11(2)13-9-8-12(3)10-16(13)30-22(29)14-6-4-5-7-15(14)31-23-19(26)17(24)18(25)20(32-23)21(27)28/h4-7,11-13,16-20,23-26H,8-10H2,1-3H3,(H,27,28)

>  <InChiKey>
PFPOHJWTMJBEQO-UHFFFAOYSA-N

>  <SMILES>
CC1CCC(C(OC(=O)C2=C(C=CC=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C1)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H32O9

>  <Major_Isotope_Mass>
452.204633

>  <ALogP>
0.6394

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03127

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJOXEWUZWQYCGL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC(C(OC(=O)C2=C(C=CC=C2)O)C1)C(C)C

>  <Precursor_InChI>
InChI=1S/C17H24O3/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16,18H,8-10H2,1-3H3

>  <Precursor_InChIKey>
SJOXEWUZWQYCGL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.1725

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 O 25.1147 0.9999 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 C 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 C 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 C 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 C 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRRRRRPbcUUUTuUUUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03128

>  <Molecule Name 2>
BTM03128

>  <InChI>
InChI=1S/C36H68O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(37)43-36-33(40)31(38)32(39)34(44-36)35(41)42/h31-34,36,38-40H,2-29H2,1H3,(H,41,42)

>  <InChiKey>
AFLMVINYBOIHPW-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H68O8

>  <Major_Isotope_Mass>
628.491419

>  <ALogP>
-9.7319

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03128

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

>  <Precursor_InChIKey>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.4593

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 42.8682 0.0 0.0 0
M  V30 2 C 41.5692 -0.75 0.0 0
M  V30 3 O 41.5692 -2.2499 0.0 0
M  V30 4 C 40.2701 0.0 0.0 0
M  V30 5 N 38.9711 -0.75 0.0 0
M  V30 6 C 37.6721 0.0 0.0 0
M  V30 7 O 37.6721 1.4999 0.0 0
M  V30 8 C 36.373 -0.75 0.0 0
M  V30 9 C 35.074 0.0 0.0 0
M  V30 10 C 33.7749 -0.75 0.0 0
M  V30 11 C 32.4759 0.0 0.0 0
M  V30 12 C 31.1769 -0.75 0.0 0
M  V30 13 C 29.8778 0.0 0.0 0
M  V30 14 C 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 0.0 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\XL@@B@DFDfumUUUUUUUUUjfjjjjjjjjj`@@ !B_`BH@m\BuwwW?Gx@uwwW@m]}upKW_]\BuwwW?M]}upKW_]\BuwwW@m]}u?sW_]\BuwwW@m]}upKW_]_|uwwW@m]}upKW_P

>  <Molecule Name>
BTM03129

>  <Molecule Name 2>
BTM03129

>  <InChI>
InChI=1S/C32H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(34)33-30-32(35)36/h2-30H2,1H3,(H,33,34)(H,35,36)

>  <InChiKey>
MHDZSFCXDYLFER-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H63NO3

>  <Major_Isotope_Mass>
509.480795

>  <ALogP>
-8.7663

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03129

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCC)CCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)

>  <Precursor_InChIKey>
VHOCUJPBKOZGJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
452.4593

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@L`PSdmVR[efu{WDjJVjjjh@J@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@Mwpw_Gx@uwp

>  <Molecule Name>
BTM03130

>  <Molecule Name 2>
BTM03130

>  <InChI>
InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

>  <InChiKey>
ZARKEMJKQOXOSQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(N)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.7314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03130

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@I@PSfkYR[efu{WDjJVjjjh@J@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@bOrH?Gx@b@H

>  <Molecule Name>
BTM03131

>  <Molecule Name 2>
BTM03131

>  <InChI>
InChI=1S/C12H15NO7/c14-6-3-1-5(2-4-6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

>  <InChiKey>
ICHPEZQGHVATBK-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.4271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03131

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNB`MaLH@cIIChdmJkT@D@@ !B|wbt^M^}bGwW?M]}_`CW?M\B_`CW?@

>  <Molecule Name>
BTM03132

>  <Molecule Name 2>
BTM03132

>  <InChI>
InChI=1S/C6H7NO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

>  <InChiKey>
DJEGXIBXYHERSU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(N)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7NO4S

>  <Major_Isotope_Mass>
189.009579

>  <ALogP>
0.678

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03132

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvD@DATf^Uqej@B@@ !B_`BH?M_|bGu~Oxc|bKvH_X`BbGt

>  <Molecule Name>
BTM03133

>  <Molecule Name 2>
BTM03133

>  <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

>  <InChiKey>
RZVAJINKPMORJF-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=C(NC(=O)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO2

>  <Major_Isotope_Mass>
151.063329

>  <ALogP>
1.0414

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03133

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
PLIKAWJENQZMHA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 -6.0 0.0 0
M  V30 2 C 14.7224 -5.0 0.0 0
M  V30 3 O 15.5884 -4.5 0.0 0
M  V30 4 C 13.8564 -4.5 0.0 0
M  V30 5 O 13.8564 -3.5 0.0 0
M  V30 6 C 12.9903 -5.0 0.0 0
M  V30 7 C 12.9903 -3.0 0.0 0
M  V30 8 O 12.9903 -6.0 0.0 0
M  V30 9 C 12.1243 -4.5 0.0 0
M  V30 10 O 12.9903 -2.0 0.0 0
M  V30 11 C 12.1243 -3.5 0.0 0
M  V30 12 O 11.2583 -5.0 0.0 0
M  V30 13 C 13.8564 -1.5 0.0 0
M  V30 14 O 11.2583 -3.0 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 C 12.9903 0.0 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 18.1865 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 19.0525 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 19.9185 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 20.7846 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 C 5.1961 -0.5 0.0 0
M  V30 35 C 22.5166 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 23.3826 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 24.2487 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 25.1147 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 25.9807 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek[PN@@@DBNIMKDfyYm_eUUUUUUUU\QQjjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_c|wOS\}uwsW_C\}MswW_M]|MstwO]]|uwpwOS\}uwsW_C\}MswW_M]|MstwO]]|uwpwOS\}uwpwOP

>  <Molecule Name>
BTM03134

>  <Molecule Name 2>
BTM03134

>  <InChI>
InChI=1S/C38H74O7/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(29-27-25-23-21-19-16-14-12-10-8-6-4-2)31-44-38-35(41)33(39)34(40)36(45-38)37(42)43/h32-36,38-41H,3-31H2,1-2H3,(H,42,43)

>  <InChiKey>
QRGRIRMRPZNDRE-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H74O7

>  <Major_Isotope_Mass>
642.543455

>  <ALogP>
-9.2737

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03134

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTXVDAJGIYOHFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3

>  <Precursor_InChIKey>
RTXVDAJGIYOHFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
466.5113

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 -3.0 0.0 0
M  V30 2 O 11.9903 -3.0 0.0 0
M  V30 3 O 13.9903 -3.0 0.0 0
M  V30 4 O 12.9903 -2.0 0.0 0
M  V30 5 O 12.9903 -4.0 0.0 0
M  V30 6 C 13.8564 -1.5 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0 CFG=2
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 C 10.3923 -0.5 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 19.0525 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 20.7846 -0.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 22.5166 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 23.3826 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 24.2487 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 25.1147 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 25.9807 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejRPBH@HDLB@@cIICeDddddddddddddeejjjjjjjjjjjhFJ@@ !BeR}_Egx@bKwW@gx@u?rH?M^}bKwW@h`Bu{vHo]\Bb@KWoXb}upJH@m^}bKwW?Hc|u{vHo]\Bb@KWoXb}upJH@m^}bKwW@m^}

>  <Molecule Name>
BTM03135

>  <Molecule Name 2>
BTM03135

>  <InChI>
InChI=1S/C32H66O4S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-36-37(33,34)35)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,33,34,35)

>  <InChiKey>
FUOQZTMTCWITOX-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H66O4S

>  <Major_Isotope_Mass>
546.468182

>  <ALogP>
-7.6778

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03135

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTXVDAJGIYOHFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32(31-33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3

>  <Precursor_InChIKey>
RTXVDAJGIYOHFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
466.5113

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.4898 7.5836 0.0 0
M  V30 2 C 7.2819 6.6054 0.0 0
M  V30 3 O 6.3309 6.2964 0.0 0
M  V30 4 C 8.0251 5.9363 0.0 0
M  V30 5 O 7.8171 4.9582 0.0 0
M  V30 6 C 8.9761 6.2453 0.0 0
M  V30 7 C 8.5603 4.289 0.0 0
M  V30 8 O 9.184 7.2235 0.0 0
M  V30 9 C 9.7193 5.5762 0.0 0
M  V30 10 O 8.3524 3.3109 0.0 0
M  V30 11 C 9.5113 4.598 0.0 0
M  V30 12 O 10.6703 5.8852 0.0 0
M  V30 13 C 9.0955 2.6418 0.0 0
M  V30 14 O 10.2545 3.9289 0.0 0
M  V30 15 C 8.8876 1.6636 0.0 0
M  V30 16 N 9.6308 0.9945 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 10.6089 1.2024 0.0 0
M  V30 19 N 10.4398 -0.4067 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 11.1089 0.3364 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`TN@@OD`DBNIMKDfyYm_YguUUDTRJZjjjjijjjjh@@ !B_`CW@hc|bKu~`OC|upJH_Ha}_hC~@Gx?bOrH_Wx?fAOGDzVoXNkjkxQKXNjDRvCjaDm`zhQKXNjDRvCj

>  <Molecule Name>
BTM03136

>  <Molecule Name 2>
BTM03136

>  <InChI>
InChI=1S/C22H40N2O7/c1-2-3-4-5-6-7-8-9-10-11-16-23-12-13-24(16)14-15-30-22-19(27)17(25)18(26)20(31-22)21(28)29/h17-20,22,25-27H,2-15H2,1H3,(H,28,29)

>  <InChiKey>
SLANRWDKCQLESA-UHFFFAOYSA-N

>  <SMILES>
C1(=NCCN1CCOC2OC(C(O)=O)C(C(C2O)O)O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H40N2O7

>  <Major_Isotope_Mass>
444.283552

>  <ALogP>
-5.2653

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03136

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDGQRJVVZJMJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=NCCN1CCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19/h19H,2-15H2,1H3

>  <Precursor_InChIKey>
QNDGQRJVVZJMJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.2514

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.5603 4.289 0.0 0
M  V30 2 O 9.5384 4.0811 0.0 0
M  V30 3 O 7.5821 4.4969 0.0 0
M  V30 4 O 8.3524 3.3109 0.0 0
M  V30 5 O 8.7682 5.2672 0.0 0
M  V30 6 C 9.0955 2.6418 0.0 0
M  V30 7 C 8.8876 1.6636 0.0 0
M  V30 8 N 9.6308 0.9945 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 10.6089 1.2024 0.0 0
M  V30 11 N 10.4398 -0.4067 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 11.1089 0.3364 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}PR@NJ`cA@AFRRGIQQ[IIIIJLmUTuUUUP@@ !BEe|oePA~_Xc|upA~?M^@LXvOIi}TaHQKpIeTaLBYUHS@fURDpIeTaLBYUHP

>  <Molecule Name>
BTM03137

>  <Molecule Name 2>
BTM03137

>  <InChI>
InChI=1S/C16H32N2O4S/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-22-23(19,20)21/h2-15H2,1H3,(H,19,20,21)

>  <InChiKey>
RDBCILSHHWFSOH-UHFFFAOYSA-N

>  <SMILES>
C1(=NCCN1CCOS(O)(=O)=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H32N2O4S

>  <Major_Isotope_Mass>
348.208279

>  <ALogP>
-3.6694

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03137

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDGQRJVVZJMJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=NCCN1CCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H32N2O/c1-2-3-4-5-6-7-8-9-10-11-16-17-12-13-18(16)14-15-19/h19H,2-15H2,1H3

>  <Precursor_InChIKey>
QNDGQRJVVZJMJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.2514

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 N -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C 0.0 -3.4999 0.0 0
M  V30 16 C -2.598 3.0 0.0 0
M  V30 17 O -2.598 0.0 0.0 0
M  V30 18 C -3.4641 1.5 0.0 0
M  V30 19 C -2.598 4.0 0.0 0
M  V30 20 C -3.4641 2.5 0.0 0
M  V30 21 O -4.3301 1.0 0.0 0
M  V30 22 O -1.732 4.5 0.0 0
M  V30 23 O -3.4641 4.5 0.0 0
M  V30 24 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
faspHBHLtAA`ejwlIQrS\rjvmvrIT\mAAEUUTtP@@ !Bb@JHoWx@u?rH@m^}_`A~@M_|bOrH?Gx@u{vHo]_|_c?W?Gx@u{wWoXc|u?sW?@

>  <Molecule Name>
BTM03138

>  <Molecule Name 2>
BTM03138

>  <InChI>
InChI=1S/C13H17N3O8/c1-14-5-2-3-6(7(4-5)16(22)23)15-12-10(19)8(17)9(18)11(24-12)13(20)21/h2-4,8-12,14-15,17-19H,1H3,(H,20,21)

>  <InChiKey>
NROJDDFOVFWOSO-UHFFFAOYSA-N

>  <SMILES>
CNC1=CC(=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17N3O8

>  <Major_Isotope_Mass>
343.101565

>  <ALogP>
0.158

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03138

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSHZMHVULBOPDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC1=CC(=C(N)C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
XSHZMHVULBOPDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0694

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 15 C 5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
doLAH[PPxeNR[fUVqUhHHf`@@ !B_`CW@h`B_`BHo]\BbOrH?Gx@bKvHoX`BupJH?@

>  <Molecule Name>
BTM03139

>  <Molecule Name 2>
BTM03139

>  <InChI>
InChI=1S/C9H11N3O3/c1-6(13)11-8-4-3-7(10-2)5-9(8)12(14)15/h3-5,10H,1-2H3,(H,11,13)

>  <InChiKey>
LGHQOSKINPOFFM-UHFFFAOYSA-N

>  <SMILES>
CNC1=CC(=C(NC(=O)C)C=C1)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11N3O3

>  <Major_Isotope_Mass>
209.080041

>  <ALogP>
1.6265

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03139

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSHZMHVULBOPDY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC1=CC(=C(N)C=C1)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H9N3O2/c1-9-5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,8H2,1H3

>  <Precursor_InChIKey>
XSHZMHVULBOPDY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0694

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`q@DIJvrs[NkUMUUTu@@@ !Bu?q~@M_|u{u~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM03140

>  <Molecule Name 2>
BTM03140

>  <InChI>
InChI=1S/C9H14O8S/c10-3(1-2-18)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13,18H,1-2H2,(H,14,15)

>  <InChiKey>
LOXWXSLWUCWALL-UHFFFAOYSA-N

>  <SMILES>
C(CCS)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14O8S

>  <Major_Isotope_Mass>
282.040938

>  <ALogP>
-1.4846

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03140

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCS)(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

>  <Precursor_InChIKey>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 5.1961 -0.4999 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 3.4641 1.4999 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 O 5.1961 2.4999 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 16 O 6.9282 -1.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@L\MYw`q@DISJrvsHmUUUULu@@@ !Bu?q~O}^}_`BH_]_|bOsW@gx?uwu~@Gx@u{vH_Wx?upKW?@

>  <Molecule Name>
BTM03141

>  <Molecule Name 2>
BTM03141

>  <InChI>
InChI=1S/C9H14O8S/c10-3(11)1-2-18-9-6(14)4(12)5(13)7(17-9)8(15)16/h4-7,9,12-14H,1-2H2,(H,10,11)(H,15,16)

>  <InChiKey>
MJVGXZCMXBTJMW-UHFFFAOYSA-N

>  <SMILES>
C(CCSC1C(C(O)C(C(O1)C(O)=O)O)O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14O8S

>  <Major_Isotope_Mass>
282.040938

>  <ALogP>
-1.5537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03141

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCS)(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

>  <Precursor_InChIKey>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 12.1243 -0.5 0.0 0
M  V30 14 O 11.2583 1.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@FZZhugEjNX@b@QdbRTRTTTuRTTljjjYfjfi`@@ !BuwvH_]_|bOsW_Xa}_`CW?Hc|b@KW@gx@uwu~@Ha}_`BH?M\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM03142

>  <Molecule Name 2>
BTM03142

>  <InChI>
InChI=1S/C13H21N3O8S2/c14-7(13(23)24)1-2-9(17)16-8(12(22)15-5-11(20)21)6-26-25-4-3-10(18)19/h7-8H,1-6,14H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
BETFYEQLNTVETB-UHFFFAOYSA-N

>  <SMILES>
C(CCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O8S2

>  <Major_Isotope_Mass>
411.077007

>  <ALogP>
-2.2689

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03142

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCS)(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

>  <Precursor_InChIKey>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHY@HRUmZijX@@ !BuwwW?M]}_c?W?M]}upI~@M]}

>  <Molecule Name>
BTM03143

>  <Molecule Name 2>
BTM03143

>  <InChI>
InChI=1S/C5H9NO3S/c7-4(1-2-10)6-3-5(8)9/h10H,1-3H2,(H,6,7)(H,8,9)

>  <InChiKey>
FSCGLKWYHHSLST-UHFFFAOYSA-N

>  <SMILES>
C(CCS)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H9NO3S

>  <Major_Isotope_Mass>
163.030314

>  <ALogP>
-0.519

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03143

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCS)(O)=O

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

>  <Precursor_InChIKey>
DKIDEFUBRARXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 C 9.5262 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 O 8.6602 1.5 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 O 6.0621 0.0 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0
M  V30 13 C 11.2583 0.9999 0.0 0
M  V30 14 O 10.3923 2.4999 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 O 12.1243 -1.5 0.0 0
M  V30 17 O 12.9903 0.0 0.0 0
M  V30 18 O 12.1243 1.4999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@J@L\djw`q@DYHhdhhilhmTdhHuUUMUMUUT@@ !Bb@KW@gx@bKwWoXc|_c~H?Gx?upI~@Hb}bKwWo]_|bOrH@m\Bu{wW?M^}u?sWoWx@

>  <Molecule Name>
BTM03144

>  <Molecule Name 2>
BTM03144

>  <InChI>
InChI=1S/C16H28O8S/c1-9(2)6-4-3-5-7-23-10(17)8-25-16-13(20)11(18)12(19)14(24-16)15(21)22/h9,11-14,16,18-20H,3-8H2,1-2H3,(H,21,22)

>  <InChiKey>
IXGCIJFRHZWMCS-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCOC(CSC1C(C(O)C(C(O1)C(O)=O)O)O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8S

>  <Major_Isotope_Mass>
380.150489

>  <ALogP>
-1.6771

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03144

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZBBHEJLECUBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCOC(CS)=O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

>  <Precursor_InChIKey>
RZBBHEJLECUBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1184

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 9.5262 0.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 10.3923 -0.5 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 O 6.9282 -1.4999 0.0 0
M  V30 8 O 6.0621 0.0 0.0 0
M  V30 9 N 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 1.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 O 10.3923 1.5 0.0 0
M  V30 14 N 12.1243 1.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 12.9903 1.0 0.0 0
M  V30 17 C 13.8564 -0.5 0.0 0
M  V30 18 C 12.1243 2.5 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 12.9903 3.0 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 O 13.8564 2.5 0.0 0
M  V30 25 O 12.9903 4.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 N 15.5884 -1.5 0.0 0
M  V30 28 C 16.4544 0.0 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 17.3205 -0.5 0.0 0
M  V30 31 O 16.4544 1.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehP\AD@AKEfNCONakg`@b@HrQIJJYJISKIIQJGQRjfjffjjZjZ`@@ !Bb@KW@ha}uwvH@gx?upJH_Wx@uwvH@hc|u?sW@gx@bGwW_]]}b@KW@m\BbGu~@M]}uwu~Ox`BupI~@Ha}uwu~@@

>  <Molecule Name>
BTM03145

>  <Molecule Name 2>
BTM03145

>  <InChI>
InChI=1S/C20H35N3O8S2/c1-13(2)6-4-3-5-9-31-18(27)12-33-32-11-15(19(28)22-10-17(25)26)23-16(24)8-7-14(21)20(29)30/h13-15H,3-12,21H2,1-2H3,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
XXOMNMMUMRJZQB-UHFFFAOYSA-N

>  <SMILES>
CC(CCCCCOC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35N3O8S2

>  <Major_Isotope_Mass>
509.186557

>  <ALogP>
-2.3923

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03145

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZBBHEJLECUBJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CCCCCOC(CS)=O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

>  <Precursor_InChIKey>
RZBBHEJLECUBJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1184

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 5.1961 2.4999 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 4.3301 4.0 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 3.4641 5.5 0.0 0
M  V30 21 C 2.598 4.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 C 2.598 6.0 0.0 0
M  V30 24 O 2.598 3.0 0.0 0
M  V30 25 C 1.732 4.5 0.0 0
M  V30 26 C 2.598 7.0 0.0 0
M  V30 27 C 1.732 5.5 0.0 0
M  V30 28 O 0.866 4.0 0.0 0
M  V30 29 O 3.4641 7.5 0.0 0
M  V30 30 O 1.732 7.5 0.0 0
M  V30 31 O 0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 10 12
M  V30 32 1 19 22
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPE@@@DEKLnmckgdfVUWVUYv{YdtRjFVZ``b``hjjZB@@@ !Boe~W_T`}UpJ~Wzc|ewthOW@}UpIp@i]}rKv~wu\BR@JW_Y]}o`CHOU\BROq~Wxc|_dCHOT`}UpIH@l`B

>  <Molecule Name>
BTM03146

>  <Molecule Name 2>
BTM03146

>  <InChI>
InChI=1S/C21H22O10/c22-15-16(23)18(19(25)26)31-21(17(15)24)30-14-8-6-12(7-9-14)20(27)29-11-10-28-13-4-2-1-3-5-13/h1-9,15-18,21-24H,10-11H2,(H,25,26)

>  <InChiKey>
JSEXAHQCEHHVCS-UHFFFAOYSA-N

>  <SMILES>
O(CCOC(=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O10

>  <Major_Isotope_Mass>
434.121297

>  <ALogP>
1.5121

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03146

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGPOVLCFVFOVDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC(=O)C1=CC=C(O)C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C15H14O4/c16-13-8-6-12(7-9-13)15(17)19-11-10-18-14-4-2-1-3-5-14/h1-9,16H,10-11H2

>  <Precursor_InChIKey>
GGPOVLCFVFOVDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -3.0 0.0 0
M  V30 2 O 6.7942 -2.9999 0.0 0
M  V30 3 O 8.7942 -3.0 0.0 0
M  V30 4 O 7.7942 -2.0 0.0 0
M  V30 5 O 7.7942 -4.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 -2.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 10 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAr@HHpPu``BLddNbRrfRRbRdjkUj@BZj@@@@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@bc]J@HhwR`Boa|hwRc]oa|

>  <Molecule Name>
BTM03147

>  <Molecule Name 2>
BTM03147

>  <InChI>
InChI=1S/C15H14O7S/c16-15(21-11-10-20-13-4-2-1-3-5-13)12-6-8-14(9-7-12)22-23(17,18)19/h1-9H,10-11H2,(H,17,18,19)

>  <InChiKey>
KHIOWAPOZRHBOF-UHFFFAOYSA-N

>  <SMILES>
O(CCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O7S

>  <Major_Isotope_Mass>
338.046024

>  <ALogP>
2.9215

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03147

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGPOVLCFVFOVDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCOC(=O)C1=CC=C(O)C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C15H14O4/c16-13-8-6-12(7-9-13)15(17)19-11-10-18-14-4-2-1-3-5-14/h1-9,16H,10-11H2

>  <Precursor_InChIKey>
GGPOVLCFVFOVDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 O 5.1961 -2.25 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 1.848 -2.049 0.0 0
M  V30 20 C 3.348 -2.049 0.0 0
M  V30 21 C 1.299 1.5 0.0 0
M  V30 22 C 2.799 1.5 0.0 0
M  V30 23 C 1.299 3.0 0.0 0
M  V30 24 C -0.2009 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@H@@HIrVkNrJZIQSIZERHrBTuUUUMUUT@@ !BU?qWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@oR{\{m~PD`BeYB_rP

>  <Molecule Name>
BTM03148

>  <Molecule Name 2>
BTM03148

>  <InChI>
InChI=1S/C16H28O8/c1-15(2,3)7-16(4,5)6-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h9-12,14,18-20H,6-7H2,1-5H3,(H,21,22)

>  <InChiKey>
YXAONLJCAHDBKQ-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CC(CC(C)(C)C)(C)C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
0.9194

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03148

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

>  <Precursor_InChIKey>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 N 6.4952 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 O 5.1961 -2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -0.75 0.0 0
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 1.848 -2.049 0.0 0
M  V30 12 C 3.348 -2.049 0.0 0
M  V30 13 C 1.299 1.5 0.0 0
M  V30 14 C 2.799 1.5 0.0 0
M  V30 15 C 1.299 3.0 0.0 0
M  V30 16 C -0.2009 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~a`@B@PsHidieHcHuSUUT@@ !B_c?W_Xa}bOrH_Wx?bOrH_Xc|mGos^wx@b@JUDE|i

>  <Molecule Name>
BTM03149

>  <Molecule Name 2>
BTM03149

>  <InChI>
InChI=1S/C12H23NO3/c1-11(2,3)8-12(4,5)6-9(14)13-7-10(15)16/h6-8H2,1-5H3,(H,13,14)(H,15,16)

>  <InChiKey>
DOYYXQMOGCTOIG-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC(CC(C)(C)C)(C)C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H23NO3

>  <Major_Isotope_Mass>
229.167794

>  <ALogP>
1.885

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03149

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC(CC(C)(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

>  <Precursor_InChIKey>
WRPPDRMFGQJMAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@H@@HIrVk^R[efu}Dijjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Mst

>  <Molecule Name>
BTM03150

>  <Molecule Name 2>
BTM03150

>  <InChI>
InChI=1S/C9H16O8/c1-15-2-3-16-9-6(12)4(10)5(11)7(17-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)

>  <InChiKey>
OECWAXPVHLARLI-UHFFFAOYSA-N

>  <SMILES>
COCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O8

>  <Major_Isotope_Mass>
252.084517

>  <ALogP>
-2.1336

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03150

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCCO

>  <Precursor_InChI>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
76.05242

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
diDJ`HSBx@cIICdejj@@ !BaK_[mpAlOvp@XpAl@FL@[@

>  <Molecule Name>
BTM03151

>  <Molecule Name 2>
BTM03151

>  <InChI>
InChI=1S/C3H8O5S/c1-7-2-3-8-9(4,5)6/h2-3H2,1H3,(H,4,5,6)

>  <InChiKey>
MKZZRFNOLAENMV-UHFFFAOYSA-N

>  <SMILES>
COCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H8O5S

>  <Major_Isotope_Mass>
156.009244

>  <ALogP>
-0.5377

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03151

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCCO

>  <Precursor_InChI>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
76.05242

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.6817 -3.0 0.0 0
M  V30 2 C 23.3826 -2.25 0.0 0
M  V30 3 O 23.3826 -0.75 0.0 0
M  V30 4 C 22.0836 -3.0 0.0 0
M  V30 5 O 20.7846 -2.25 0.0 0
M  V30 6 C 22.0836 -4.5 0.0 0
M  V30 7 C 19.4855 -3.0 0.0 0
M  V30 8 O 23.3826 -5.25 0.0 0
M  V30 9 C 20.7846 -5.25 0.0 0
M  V30 10 O 18.1865 -2.25 0.0 0
M  V30 11 C 19.4855 -4.4999 0.0 0
M  V30 12 O 20.7846 -6.75 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 18.1865 -5.2499 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 O 20.7846 -0.75 0.0 0
M  V30 18 C 19.4855 1.5 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 N 18.1865 2.25 0.0 0
M  V30 21 C 20.7846 2.25 0.0 0
M  V30 22 C 15.5884 -2.2499 0.0 0
M  V30 23 O 20.7846 3.75 0.0 0
M  V30 24 C 14.2894 -2.9999 0.0 0
M  V30 25 C 14.2894 -4.5 0.0 0
M  V30 26 C 12.9903 -5.25 0.0 0
M  V30 27 C 12.9903 -6.7499 0.0 0
M  V30 28 C 11.6913 -7.4999 0.0 0
M  V30 29 C 11.6913 -8.9999 0.0 0
M  V30 30 C 10.3923 -9.7499 0.0 0
M  V30 31 C 10.3923 -11.2499 0.0 0
M  V30 32 C 9.0932 -11.9999 0.0 0
M  V30 33 C 9.0932 -13.4999 0.0 0
M  V30 34 C 7.7942 -14.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@@L`DBNIMK@fdfyYm^yywUUUDTZjjjjjjjjjj`@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|b@I~@M^}u?rH@m_|_`BH_]^}b@KW?M^}u?sWo]_|u{wW?M^}u?sWo]_|

>  <Molecule Name>
BTM03152

>  <Molecule Name 2>
BTM03152

>  <InChI>
InChI=1S/C24H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(18(27)16(25)15-26)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h16-22,24,26-30H,2-15,25H2,1H3,(H,31,32)

>  <InChiKey>
ZTGXTJLAIZINNX-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCCCCCCCCCCCC)C(O)C(N)CO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO9

>  <Major_Isotope_Mass>
493.325082

>  <ALogP>
-7.6078

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03152

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 2.9999 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 3.0 0.0 0
M  V30 4 C 17.3205 1.4999 0.0 0
M  V30 5 O 16.4544 1.0 0.0 0
M  V30 6 C 18.1865 0.9999 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 19.0525 1.4999 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 19.0525 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 N 13.8564 -1.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 O 12.9903 1.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 12.1243 -1.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@@O@DBNIMKHldfyYm_n{UUUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOWx?uwq~@C\}_c?W_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03153

>  <Molecule Name 2>
BTM03153

>  <InChI>
InChI=1S/C24H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(26)18(27)16(25)15-33-24-21(30)19(28)20(29)22(34-24)23(31)32/h16-22,24,26-30H,2-15,25H2,1H3,(H,31,32)

>  <InChiKey>
KAPWLJLMUYQSMI-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCCCCCCCC)C(O)C(N)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO9

>  <Major_Isotope_Mass>
493.325082

>  <ALogP>
-7.6078

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03153

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 2.25 0.0 0
M  V30 2 C 24.6817 1.5 0.0 0
M  V30 3 O 24.6817 0.0 0.0 0
M  V30 4 C 23.3826 2.25 0.0 0
M  V30 5 O 22.0836 1.5 0.0 0
M  V30 6 C 23.3826 3.75 0.0 0
M  V30 7 C 20.7846 2.25 0.0 0
M  V30 8 O 24.6817 4.5 0.0 0
M  V30 9 C 22.0836 4.5 0.0 0
M  V30 10 O 19.4855 1.5 0.0 0
M  V30 11 C 20.7846 3.7499 0.0 0
M  V30 12 O 22.0836 6.0 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 O 19.4855 4.4999 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 18.1865 -2.25 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 N 20.7846 -2.25 0.0 0
M  V30 20 C 22.0836 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 O 23.3826 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@@D`DBNIMK@jdfyYm^yo]UUUDTZjjjjjjjjjj`@@ !BRGw~Ox`Bo`AH_Pc|?c|H@gx@RGuH_]_|bOsWoWx@_c?W?M_|b@KWoXa}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}

>  <Molecule Name>
BTM03154

>  <Molecule Name 2>
BTM03154

>  <InChI>
InChI=1S/C24H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(27)21(16(25)15-26)33-24-20(30)18(28)19(29)22(34-24)23(31)32/h16-22,24,26-30H,2-15,25H2,1H3,(H,31,32)

>  <InChiKey>
GXICPKIBTXONFW-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCCCCCCCC)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(N)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO9

>  <Major_Isotope_Mass>
493.325082

>  <ALogP>
-7.6078

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03154

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 N 13.8564 -1.5 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 O 12.9903 1.0 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 O 12.1243 -1.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 10.3923 -0.5 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes`r@NPQ`dm@BLddNTttrRRRRRRuUUUUUUT@@ !B|wbt^M]}bGwW?M]}_c?W@gx@uwu~O}\BuwwW?M]}upKW_]\BuwwW?M]}upKW_]\Buwt

>  <Molecule Name>
BTM03155

>  <Molecule Name 2>
BTM03155

>  <InChI>
InChI=1S/C18H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H,22,23,24)

>  <InChiKey>
KHLFZWJUZFNIOX-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCCCCCCCC)C(O)C(N)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H39NO6S

>  <Major_Isotope_Mass>
397.249809

>  <ALogP>
-6.0119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03155

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.4855 1.4999 0.0 0
M  V30 2 O 17.9855 1.4999 0.0 0
M  V30 3 O 20.9855 1.5 0.0 0
M  V30 4 O 19.4855 0.0 0.0 0
M  V30 5 O 19.4855 3.0 0.0 0
M  V30 6 C 18.1865 -0.75 0.0 0
M  V30 7 C 18.1865 -2.2499 0.0 0
M  V30 8 C 16.8874 0.0 0.0 0
M  V30 9 O 16.8874 -3.0 0.0 0
M  V30 10 C 19.4855 -2.9999 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 N 20.7846 -2.2499 0.0 0
M  V30 13 C 19.4855 -4.4999 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 O 20.7846 -5.2499 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes`r@MPQ``g@BLddNbbtVVRRRRRuUUUUUUT@@ !B|wnt^xc|u?q~@Hc|u?q~@Hb}u{u~Oxc|u?rHo]^}u?sWo]\Bu{wW@m^}u?sWo]_|u{t

>  <Molecule Name>
BTM03156

>  <Molecule Name 2>
BTM03156

>  <InChI>
InChI=1S/C18H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h16-18,20-21H,2-15,19H2,1H3,(H,22,23,24)

>  <InChiKey>
OMEATARIZYRXSX-UHFFFAOYSA-N

>  <SMILES>
O(C(CCCCCCCCCCCCCC)C(O)C(N)CO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H39NO6S

>  <Major_Isotope_Mass>
397.249809

>  <ALogP>
-6.0119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03156

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 14.2224 0.866 0.0 0
M  V30 3 O 15.2224 -0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 C 12.9903 1.0 0.0 0
M  V30 9 O 12.1243 -1.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 N 12.1243 1.5 0.0 0
M  V30 12 C 13.8564 1.5 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 13.8564 2.4999 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes`r@EPQ``k@BLddNbbfrrRRRRRuUUUUUUT@@ !BbscTNK]}|Gu~_{]}|Gu~_{^|_g?poK]}|GvwoK]}m{rw_[^|mwvwoK]}m{rw_[^|mwt

>  <Molecule Name>
BTM03157

>  <Molecule Name 2>
BTM03157

>  <InChI>
InChI=1S/C18H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(16(19)15-20)25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H,22,23,24)

>  <InChiKey>
DUFYHCSNFLMDHC-UHFFFAOYSA-N

>  <SMILES>
OC(CCCCCCCCCCCCCC)C(OS(O)(=O)=O)C(N)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H39NO6S

>  <Major_Isotope_Mass>
397.249809

>  <ALogP>
-6.0119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03157

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(CCCCCCCCCCCCCC)C(O)C(N)CO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3

>  <Precursor_InChIKey>
AERBNCYCJBRYDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 7.7942 -2.9999 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 O 11.2583 0.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -1.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 7.7942 3.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foopJ@A^whshsW]x@cIEDdheDhULidUEKJjZiiijjfi`Pi@ !Bu?rH?Gx@uwvH_]\Bu?rH?Gx?_`A~@M]}bGwW_Xa}u?q~Oxc|_c?W_Wx@bGvH_Xc|b@I~Owx@bGu~Oxc|

>  <Molecule Name>
BTM03158

>  <Molecule Name 2>
BTM03158

>  <InChI>
InChI=1S/C19H31N3O8S/c1-4-5-12(8-17(26)30-11(2)3)31-10-14(18(27)21-9-16(24)25)22-15(23)7-6-13(20)19(28)29/h4-5,11-14H,6-10,20H2,1-3H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/b5-4+

>  <InChiKey>
VYTDVEFZMIOQBN-SNAWJCMRSA-N

>  <SMILES>
O(C(C)C)C(=O)CC(/C=C/C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H31N3O8S

>  <Major_Isotope_Mass>
461.183186

>  <ALogP>
-1.8133

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03158

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PERLTXCUPZSJTA-YTXTXJHMSA-N

>  <Precursor_SMILE>
O(C(C)C)C(=O)/C=C/C=C/C

>  <Precursor_InChI>
InChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+

>  <Precursor_InChIKey>
PERLTXCUPZSJTA-YTXTXJHMSA-N

>  <Precursor_Major_Isotope_Mass>
154.0993

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 2.9999 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 3.0 0.0 0
M  V30 4 C 17.3205 1.4999 0.0 0
M  V30 5 O 16.4544 1.0 0.0 0
M  V30 6 C 18.1865 0.9999 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 19.0525 1.4999 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 19.0525 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 C 13.8564 -0.5 0.0 0
M  V30 16 N 12.9903 0.0 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 12.9903 1.0 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 13.8564 1.5 0.0 0
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 13.8564 2.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@@O@DBNIMKBjdfyYm_YU]UUUDTZjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|BOpwOXb}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03159

>  <Molecule Name 2>
BTM03159

>  <InChI>
InChI=1S/C24H47NO9/c1-2-3-4-5-6-7-8-9-10-11-16-32-17-13-25(12-15-26)14-18-33-24-21(29)19(27)20(28)22(34-24)23(30)31/h19-22,24,26-29H,2-18H2,1H3,(H,30,31)

>  <InChiKey>
WEDXSZWGLGHIEY-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCN(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO9

>  <Major_Isotope_Mass>
493.325082

>  <ALogP>
-5.4537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03159

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3

>  <Precursor_InChIKey>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 3.4999 0.0 0
M  V30 2 C 11.2583 2.9999 0.0 0
M  V30 3 O 12.1243 3.4999 0.0 0
M  V30 4 C 11.2583 1.9999 0.0 0
M  V30 5 O 12.1243 1.5 0.0 0
M  V30 6 C 10.3923 1.4999 0.0 0
M  V30 7 C 12.1243 0.4999 0.0 0
M  V30 8 O 9.5262 1.9999 0.0 0
M  V30 9 C 10.3923 0.4999 0.0 0
M  V30 10 N 12.9903 0.0 0.0 0 CHG=1
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 9.5262 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 1.0 0.0 0
M  V30 16 O 11.2583 -1.0 0.0 0
M  V30 17 C 12.1243 -1.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 1.5 0.0 0
M  V30 20 O 11.2583 -2.0 0.0 0
M  V30 21 O 15.5884 -0.5 0.0 0
M  V30 22 O 13.8564 2.5 0.0 0
M  V30 23 C 11.2583 -3.0 0.0 0
M  V30 24 C 10.3923 -3.5 0.0 0
M  V30 25 C 10.3923 -4.5 0.0 0
M  V30 26 C 9.5262 -5.0 0.0 0
M  V30 27 C 9.5262 -6.0 0.0 0
M  V30 28 C 8.6602 -6.5 0.0 0
M  V30 29 C 8.6602 -7.5 0.0 0
M  V30 30 C 7.7942 -8.0 0.0 0
M  V30 31 C 7.7942 -9.0 0.0 0
M  V30 32 C 6.9282 -9.5 0.0 0
M  V30 33 C 6.9282 -10.5 0.0 0
M  V30 34 C 6.0621 -11.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTXI@HI@DBNMOLbjiIrJZIQSJQYKIHiIIIIBJMUUUUUUUUUUP@@ !B_g~wo_A}|Gq~_?A}m{wp__A|_g}~_?A}bscTNOA}|Gp?JYU`|OvKNC|V|Gsp?_A||Gwp_OA}|Gsp__A||Owp_OC}

>  <Molecule Name>
BTM03160

>  <Molecule Name 2>
BTM03160

>  <InChI>
InChI=1S/C24H47NO9/c1-2-3-4-5-6-7-8-9-10-11-17-33-18-14-25(12-15-26,13-16-27)23-21(30)19(28)20(29)22(34-23)24(31)32/h19-23,26-30H,2-18H2,1H3/p+1

>  <InChiKey>
LAGCNIKHPVVKGF-UHFFFAOYSA-O

>  <SMILES>
O(CCCCCCCCCCCC)CC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H48NO9

>  <Major_Isotope_Mass>
494.332907

>  <ALogP>
-7.217

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03160

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3

>  <Precursor_InChIKey>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 24.6817 0.0 0.0 0
M  V30 2 O 25.4317 -1.299 0.0 0
M  V30 3 O 23.9317 1.299 0.0 0
M  V30 4 O 23.3826 -0.75 0.0 0
M  V30 5 O 25.9807 0.7499 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 C 20.7846 -0.75 0.0 0
M  V30 8 N 19.4855 0.0 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 C 19.4855 1.5 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 20.7846 2.25 0.0 0
M  V30 13 O 15.5884 -0.75 0.0 0
M  V30 14 O 20.7846 3.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fes`r@NPQ`ak@BLddNRbRRrRRRRRuUUUUUUT@@ !B|wbt^M]}bGwW?M]}upKW_Wx@u?rH@m]}bKwW@m]}u?sW_]\BuwwW?M]}upKW_]_|uwt

>  <Molecule Name>
BTM03161

>  <Molecule Name 2>
BTM03161

>  <InChI>
InChI=1S/C18H39NO6S/c1-2-3-4-5-6-7-8-9-10-11-16-24-17-13-19(12-15-20)14-18-25-26(21,22)23/h20H,2-18H2,1H3,(H,21,22,23)

>  <InChiKey>
FGSAPYFJAMLPHF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCC)CCN(CCO)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H39NO6S

>  <Major_Isotope_Mass>
397.249809

>  <ALogP>
-3.8578

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03161

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCC)CCN(CCO)CCO

>  <Precursor_InChI>
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-17-22-18-14-19(12-15-20)13-16-21/h20-21H,2-18H2,1H3

>  <Precursor_InChIKey>
HBHLHEJVEMYNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 5.1961 -0.4999 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 3.4641 1.4999 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 5.1961 2.4999 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O 6.9282 -1.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@L\djw`q@DISJsM{HcUUTuTu@@@ !BbGu~@H`B_c?W?Ha}uwvH_]^}_`BH?Gx?_c?W?Gx@bKvH_P

>  <Molecule Name>
BTM03162

>  <Molecule Name 2>
BTM03162

>  <InChI>
InChI=1S/C9H14O8S/c1-16-3(10)2-18-9-6(13)4(11)5(12)7(17-9)8(14)15/h4-7,9,11-13H,2H2,1H3,(H,14,15)

>  <InChiKey>
SASGSQNYJCVNSN-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC)CSC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14O8S

>  <Major_Isotope_Mass>
282.040938

>  <ALogP>
-1.5509

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03162

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKIJJIMOAABWGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OC)CS

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3

>  <Precursor_InChIKey>
MKIJJIMOAABWGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -1.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 12.1243 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@AVZsagEjNX@b@QdbRTTrTtvRTTljijifjfi`@@ !BuwvH_]\Bb@KW_Wx@bGwW@gx?b@KW_]]}bGu~O}\B_c?W_Xa}upJH@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03163

>  <Molecule Name 2>
BTM03163

>  <InChI>
InChI=1S/C13H21N3O8S2/c1-24-11(20)6-26-25-5-8(12(21)15-4-10(18)19)16-9(17)3-2-7(14)13(22)23/h7-8H,2-6,14H2,1H3,(H,15,21)(H,16,17)(H,18,19)(H,22,23)

>  <InChiKey>
LTLRCWIJKKOODS-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC)CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O8S2

>  <Major_Isotope_Mass>
411.077007

>  <ALogP>
-2.2661

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03163

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKIJJIMOAABWGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(OC)CS

>  <Precursor_InChI>
InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3

>  <Precursor_InChIKey>
MKIJJIMOAABWGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
106.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 1.732 1.4999 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 N 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PH@OS@`gIZmwHiheELelhhddbISQmUUUUTDDT@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Wx?u{vH_W{_uwq~O{\}UsvH_U_|Mst

>  <Molecule Name>
BTM03164

>  <Molecule Name 2>
BTM03164

>  <InChI>
InChI=1S/C16H24N2O8/c17-9-1-3-10(4-2-9)18(5-7-19)6-8-25-16-13(22)11(20)12(21)14(26-16)15(23)24/h1-4,11-14,16,19-22H,5-8,17H2,(H,23,24)

>  <InChiKey>
RXEGOZTZTGPEIM-UHFFFAOYSA-N

>  <SMILES>
C(CN(C1=CC=C(C=C1)N)CCO)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O8

>  <Major_Isotope_Mass>
372.153266

>  <ALogP>
-1.3505

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03164

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C1=CC=C(C=C1)N)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H16N2O2/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14/h1-4,13-14H,5-8,11H2

>  <Precursor_InChIKey>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1211

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 11.25 0.0 0
M  V30 2 C 6.4951 10.5 0.0 0
M  V30 3 O 5.1961 11.2499 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 O 5.1961 8.25 0.0 0
M  V30 6 C 7.7942 8.25 0.0 0
M  V30 7 C 5.1961 6.75 0.0 0
M  V30 8 O 9.0932 9.0 0.0 0
M  V30 9 C 7.7942 6.75 0.0 0
M  V30 10 N 3.8971 6.0 0.0 0
M  V30 11 C 6.4951 5.9999 0.0 0
M  V30 12 O 9.0932 6.0 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 6.4951 4.4999 0.0 0
M  V30 15 C 2.598 3.75 0.0 0
M  V30 16 C 5.1961 3.7499 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 N 3.8971 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 7.7942 -0.75 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PH@IY@`gMVGMInV[Wm]eTRhiZjjj`@jjh@@ !Bu{wW@gx?bKwWoWx?u?q~Oxb}u{wWoXc|_c~Ho[x@BOsH@`F@ROs~@Hb}ROqH?Ox@bKt

>  <Molecule Name>
BTM03165

>  <Molecule Name 2>
BTM03165

>  <InChI>
InChI=1S/C16H24N2O8/c19-7-5-18(6-8-20)10-3-1-9(2-4-10)17-15-13(23)11(21)12(22)14(26-15)16(24)25/h1-4,11-15,17,19-23H,5-8H2,(H,24,25)

>  <InChiKey>
VQHXNVBTINBLHM-UHFFFAOYSA-N

>  <SMILES>
C(CN(C1=CC=C(C=C1)NC2OC(C(O)C(O)C2O)C(O)=O)CCO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O8

>  <Major_Isotope_Mass>
372.153266

>  <ALogP>
-1.2037

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03165

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C1=CC=C(C=C1)N)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H16N2O2/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14/h1-4,13-14H,5-8,11H2

>  <Precursor_InChIKey>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1211

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 17 C 2.598 3.0 0.0 0
M  V30 18 N 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiQR@NQ`cAO@BLddNRbbRRK`kUUAAD@@@ !B\{bt^M^}bGwW?M^}u?sWoWx@_m?W_H`BmsuWOWx@U?pwOP

>  <Molecule Name>
BTM03166

>  <Molecule Name 2>
BTM03166

>  <InChI>
InChI=1S/C10H16N2O5S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-17-18(14,15)16/h1-4,13H,5-8,11H2,(H,14,15,16)

>  <InChiKey>
VKFPGOYJXQGDCU-UHFFFAOYSA-N

>  <SMILES>
C(CN(C1=CC=C(C=C1)N)CCO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16N2O5S

>  <Major_Isotope_Mass>
276.077993

>  <ALogP>
0.2454

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03166

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C1=CC=C(C=C1)N)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H16N2O2/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14/h1-4,13-14H,5-8,11H2

>  <Precursor_InChIKey>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1211

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 8.25 0.0 0
M  V30 2 C 5.1961 6.75 0.0 0
M  V30 3 N 3.8971 6.0 0.0 0
M  V30 4 C 6.4951 6.0 0.0 0
M  V30 5 C 3.8971 4.5 0.0 0
M  V30 6 C 2.598 3.75 0.0 0
M  V30 7 C 5.1961 3.75 0.0 0
M  V30 8 C 2.598 2.25 0.0 0
M  V30 9 C 5.1961 2.25 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 O 7.7942 -0.75 0.0 0
M  V30 17 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqQ`@DJAxJSOJ{JhiMP@UUP@@ !Bo`@H@e]|RGw~Op`BbGwHoT`BbGvH?Gx?bGvH_Xc|_c|

>  <Molecule Name>
BTM03167

>  <Molecule Name 2>
BTM03167

>  <InChI>
InChI=1S/C12H18N2O3/c1-10(17)13-11-2-4-12(5-3-11)14(6-8-15)7-9-16/h2-5,15-16H,6-9H2,1H3,(H,13,17)

>  <InChiKey>
ZQRXZDZIGKITDA-UHFFFAOYSA-N

>  <SMILES>
C(CN(C1=CC=C(C=C1)NC(=O)C)CCO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18N2O3

>  <Major_Isotope_Mass>
238.131742

>  <ALogP>
0.2648

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03167

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CN(C1=CC=C(C=C1)N)CCO)O

>  <Precursor_InChI>
InChI=1S/C10H16N2O2/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14/h1-4,13-14H,5-8,11H2

>  <Precursor_InChIKey>
ISCYHXYLVTWDJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.1211

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.4999 0.0 0
M  V30 2 C 25.1147 0.0 0.0 0
M  V30 3 O 25.1147 1.0 0.0 0
M  V30 4 C 24.2487 -0.5 0.0 0
M  V30 5 O 23.3826 0.0 0.0 0
M  V30 6 C 24.2487 -1.4999 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 25.1147 -1.9999 0.0 0
M  V30 9 C 23.3826 -2.0 0.0 0
M  V30 10 O 21.6506 0.0 0.0 0
M  V30 11 C 22.5166 -1.5 0.0 0
M  V30 12 O 23.3826 -3.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 O 21.6506 -2.0 0.0 0
M  V30 15 C 19.9185 0.0 0.0 0
M  V30 16 N 19.0525 -0.5 0.0 0
M  V30 17 C 19.0525 -1.4999 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 C 18.1865 -2.0 0.0 0
M  V30 20 C 17.3205 -0.5 0.0 0
M  V30 21 O 18.1865 -3.0 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 N 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTI@@OF`DBNIMKBadfyYm_YUumUUUUTQQjjjjjjjfjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_`@wOP`BuwrHoS\}uwpwOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM03168

>  <Molecule Name 2>
BTM03168

>  <InChI>
InChI=1S/C31H60N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(35)32-19-17-20-33(21-23-34)22-24-41-31-28(38)26(36)27(37)29(42-31)30(39)40/h26-29,31,34,36-38H,2-24H2,1H3,(H,32,35)(H,39,40)

>  <InChiKey>
PGMDFBPFONRAJQ-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCCN(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H60N2O9

>  <Major_Isotope_Mass>
604.429882

>  <ALogP>
-7.6392

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03168

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCCN(CCO)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)

>  <Precursor_InChIKey>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3977

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 17.3205 3.5 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 1.9999 0.0 0
M  V30 4 C 18.1865 1.9999 0.0 0
M  V30 5 O 18.1865 1.0 0.0 0
M  V30 6 C 19.0525 2.5 0.0 0
M  V30 7 C 19.0525 0.4999 0.0 0
M  V30 8 O 19.0525 3.5 0.0 0
M  V30 9 C 19.9185 1.9999 0.0 0
M  V30 10 N 19.0525 -0.5 0.0 0 CHG=1
M  V30 11 C 19.9185 1.0 0.0 0
M  V30 12 O 20.7846 2.4999 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 C 19.0525 -1.4999 0.0 0
M  V30 15 C 18.1865 0.0 0.0 0
M  V30 16 O 20.7846 0.5 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 18.1865 -2.0 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 21.6506 0.0 0.0 0
M  V30 21 O 18.1865 -3.0 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 N 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTI@HIF`DBNMOLbaiIrJZIQSJQYKIEJYIIIIIIIBJMUUUUUUTuUUUUU@@@ !B_g~wo_C}|Gq~_?C}m{wp__A|_g}~_xlxuCcp__A}OrfUXOA|bs`?EoA}|Gsp?Wy?|Gsp?_A||Gwp_OA}|Gsp?_A||Owp_OA}|Gsp__A||Owp_@

>  <Molecule Name>
BTM03169

>  <Molecule Name 2>
BTM03169

>  <InChI>
InChI=1S/C31H60N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(36)32-19-17-20-33(21-23-34,22-24-35)30-28(39)26(37)27(38)29(42-30)31(40)41/h26-30,34-35,37-39H,2-24H2,1H3,(H-,32,36,40,41)/p+1

>  <InChiKey>
RNFKRRBEAMVFRH-UHFFFAOYSA-O

>  <SMILES>
O=C(NCCC[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H61N2O9

>  <Major_Isotope_Mass>
605.437707

>  <ALogP>
-9.4025

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03169

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCCN(CCO)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)

>  <Precursor_InChIKey>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3977

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.5166 -0.5 0.0 0
M  V30 2 O 22.0166 -1.366 0.0 0
M  V30 3 O 23.0166 0.366 0.0 0
M  V30 4 O 21.6506 0.0 0.0 0
M  V30 5 O 23.3826 -1.0 0.0 0
M  V30 6 C 20.7846 -0.5 0.0 0
M  V30 7 C 19.9185 0.0 0.0 0
M  V30 8 N 19.0525 -0.5 0.0 0
M  V30 9 C 19.0525 -1.4999 0.0 0
M  V30 10 C 18.1865 0.0 0.0 0
M  V30 11 C 18.1865 -2.0 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0
M  V30 13 O 18.1865 -3.0 0.0 0
M  V30 14 C 16.4544 0.0 0.0 0
M  V30 15 N 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXTFH@NGHDLBC@`@cIICdhdediddddddddmUUUTuUUUUT@@@ !B|wbt^Ha}uwvH?Ha}b@I~@Ha}u?rH?M]}bGvH@ha}_c~H?Ha}bOrH_Xc|bGvH@ha}bOrH_Xc|bGvH?Ha}b@JH_Xc|

>  <Molecule Name>
BTM03170

>  <Molecule Name 2>
BTM03170

>  <InChI>
InChI=1S/C25H52N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(29)26-19-17-20-27(21-23-28)22-24-33-34(30,31)32/h28H,2-24H2,1H3,(H,26,29)(H,30,31,32)

>  <InChiKey>
VLFXJLJCXUBJFA-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCCN(CCO)CCOS(O)(=O)=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H52N2O6S

>  <Major_Isotope_Mass>
508.354608

>  <ALogP>
-6.0433

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03170

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCCN(CCO)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)

>  <Precursor_InChIKey>
RUBMRRHXTTXPMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3977

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 N -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPp@IE@`gMVrJZIQSIZZIDRdyZjjj`HJ@@@ !Bb@JHoWx@u?rH@gx@bKu~@M\Bb@JH@m^}_`A~O}\Bu{vHo]^}upKWoP

>  <Molecule Name>
BTM03171

>  <Molecule Name 2>
BTM03171

>  <InChI>
InChI=1S/C13H18N2O6/c1-5-4-6(14)2-3-7(5)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

>  <InChiKey>
WMVGEJJUNYWRPO-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1C)N)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N2O6

>  <Major_Isotope_Mass>
298.116486

>  <ALogP>
-0.6749

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03171

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1C)N)N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 N -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPp@IE@`gMVR[efu{VqJbejjjj@Bh@@ !Bu{wW@gx?bGwWoWx?u?q~Oxb}u{wWoX`B_c~HoWx@b@JH?Gx@bKvH?@

>  <Molecule Name>
BTM03172

>  <Molecule Name 2>
BTM03172

>  <InChI>
InChI=1S/C13H18N2O6/c1-5-4-6(2-3-7(5)14)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h2-4,8-12,15-18H,14H2,1H3,(H,19,20)

>  <InChiKey>
XEBMIWSITJDJGC-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1C)NC2OC(C(O)C(O)C2O)C(O)=O)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N2O6

>  <Major_Isotope_Mass>
298.116486

>  <ALogP>
-0.6749

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03172

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1C)N)N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMH@DtLbbtTRLju@PP@@ !B|Ku~_?B|m?u~_{]|m?wp?[]}mwrw?P

>  <Molecule Name>
BTM03173

>  <Molecule Name 2>
BTM03173

>  <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(10)3-4-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)

>  <InChiKey>
GWFPMSIIVJMYRZ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1C)N)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O

>  <Major_Isotope_Mass>
164.094963

>  <ALogP>
0.7936

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03173

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1C)N)N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMH@DtDf^UlYZ`@h@@ !B_c~Ho]]}bOrHoWx@b@JH@gx@bGvH?@

>  <Molecule Name>
BTM03174

>  <Molecule Name 2>
BTM03174

>  <InChI>
InChI=1S/C9H12N2O/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,10H2,1-2H3,(H,11,12)

>  <InChiKey>
QXWUFIZOBXUMSM-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1C)NC(=O)C)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O

>  <Major_Isotope_Mass>
164.094963

>  <ALogP>
0.7936

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03174

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1C)N)N

>  <Precursor_InChI>
InChI=1S/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3

>  <Precursor_InChIKey>
OBCSAIDCZQSFQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0843

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 O 17.3205 -1.4999 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 N 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 15.5884 -1.5 0.0 0
M  V30 20 O 14.7224 1.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXI@@@`DBNIMKGLlbfbTTrVaTTJRRRRRRRDTZjjjfjZjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwOWx@_c?W_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM03175

>  <Molecule Name 2>
BTM03175

>  <InChI>
InChI=1S/C27H49NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(29)28(2)19-21(30)36-27-24(33)22(31)23(32)25(37-27)26(34)35/h22-25,27,31-33H,3-19H2,1-2H3,(H,34,35)

>  <InChiKey>
AVVNVDPKPYSGMV-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H49NO9

>  <Major_Isotope_Mass>
531.340732

>  <ALogP>
-7.0102

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03175

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RJYOKYDKKOFLBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CC(=O)O)C)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h3-19H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
RJYOKYDKKOFLBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.3086

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.75 0.0 0
M  V30 2 C 29.8778 0.0 0.0 0
M  V30 3 O 29.8778 1.4999 0.0 0
M  V30 4 C 28.5788 -0.75 0.0 0
M  V30 5 N 27.2798 0.0 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 O 25.9807 -2.2499 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 N 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.25 0.0 0
M  V30 12 O 22.0836 1.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 C 19.4855 0.0 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgPP@BB@aflbfRfTTJRRRRRRRZijfjjjjj`@@ !B_c~H_]]}u?sW_Wx?u?sW_]\B_c}~@M]}upKW_]\BuwwW?M]}u?sW_]\BuwwW@m]}upKW_]\Buwt

>  <Molecule Name>
BTM03176

>  <Molecule Name 2>
BTM03176

>  <InChI>
InChI=1S/C23H44N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25(2)20-21(26)24-19-23(28)29/h3-20H2,1-2H3,(H,24,26)(H,28,29)

>  <InChiKey>
LRIPSMBQMDTBEY-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CC(=O)NCC(O)=O)C)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44N2O4

>  <Major_Isotope_Mass>
412.330108

>  <ALogP>
-6.0446

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03176

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RJYOKYDKKOFLBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CC(=O)O)C)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C21H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h3-19H2,1-2H3,(H,24,25)

>  <Precursor_InChIKey>
RJYOKYDKKOFLBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
355.3086

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.1051 -0.4999 0.0 0
M  V30 2 C 37.239 0.0 0.0 0
M  V30 3 O 37.239 1.0 0.0 0
M  V30 4 C 36.373 -0.4999 0.0 0
M  V30 5 O 35.507 0.0 0.0 0
M  V30 6 C 36.373 -1.5 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 37.239 -2.0 0.0 0
M  V30 9 C 35.507 -1.9999 0.0 0
M  V30 10 O 33.7749 0.0 0.0 0
M  V30 11 C 34.641 -1.4999 0.0 0
M  V30 12 O 35.507 -2.9999 0.0 0
M  V30 13 C 32.9089 -0.5 0.0 0
M  V30 14 O 33.7749 -1.9999 0.0 0
M  V30 15 C 32.0429 0.0 0.0 0
M  V30 16 O 31.1769 -0.5 0.0 0
M  V30 17 C 30.3108 0.0 0.0 0
M  V30 18 C 29.4448 -0.5 0.0 0
M  V30 19 O 28.5788 0.0 0.0 0
M  V30 20 C 27.7128 -0.5 0.0 0
M  V30 21 C 26.8467 0.0 0.0 0
M  V30 22 O 25.9807 -0.5 0.0 0
M  V30 23 C 25.1147 0.0 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 O 23.3826 0.0 0.0 0
M  V30 26 C 22.5166 -0.5 0.0 0
M  V30 27 C 21.6506 0.0 0.0 0
M  V30 28 O 20.7846 -0.5 0.0 0
M  V30 29 C 19.9185 0.0 0.0 0
M  V30 30 C 19.0525 -0.5 0.0 0
M  V30 31 O 18.1865 0.0 0.0 0
M  V30 32 C 17.3205 -0.5 0.0 0
M  V30 33 C 16.4544 0.0 0.0 0
M  V30 34 O 15.5884 -0.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 O 12.9903 0.0 0.0 0
M  V30 38 C 12.1243 -0.5 0.0 0
M  V30 39 C 11.2583 0.0 0.0 0
M  V30 40 O 10.3923 -0.5 0.0 0
M  V30 41 C 9.5262 0.0 0.0 0
M  V30 42 O 9.5262 1.0 0.0 0
M  V30 43 C 8.6602 -0.5 0.0 0
M  V30 44 C 7.7942 0.0 0.0 0
M  V30 45 C 6.9282 -0.5 0.0 0
M  V30 46 C 6.0621 0.0 0.0 0
M  V30 47 C 5.1961 -0.5 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 -0.5 0.0 0
M  V30 50 C 2.598 0.0 0.0 0
M  V30 51 C 1.732 -0.5 0.0 0
M  V30 52 C 0.866 0.0 0.0 0
M  V30 53 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejzpH`@@DBNIMKODjamghR^YTfyYm_UUUUUUUUVuUUQEFjjjjjjjjjjjjijjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03177

>  <Molecule Name 2>
BTM03177

>  <InChI>
InChI=1S/C36H68O17/c1-2-3-4-5-6-7-8-9-10-11-30(37)51-28-26-49-24-22-47-20-18-45-16-14-43-12-13-44-15-17-46-19-21-48-23-25-50-27-29-52-36-33(40)31(38)32(39)34(53-36)35(41)42/h31-34,36,38-40H,2-29H2,1H3,(H,41,42)

>  <InChiKey>
CLUPAIPRSBMZOZ-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H68O17

>  <Major_Isotope_Mass>
772.445651

>  <ALogP>
-5.726

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03177

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGGVRPFJBBRZFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-30(32)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h31H,2-29H2,1H3

>  <Precursor_InChIKey>
FGGVRPFJBBRZFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
596.4135

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 34.641 -0.5 0.0 0
M  V30 2 O 34.141 -1.366 0.0 0
M  V30 3 O 35.141 0.366 0.0 0
M  V30 4 O 33.7749 0.0 0.0 0
M  V30 5 O 35.507 -0.9999 0.0 0
M  V30 6 C 32.9089 -0.5 0.0 0
M  V30 7 C 32.0429 0.0 0.0 0
M  V30 8 O 31.1769 -0.5 0.0 0
M  V30 9 C 30.3108 0.0 0.0 0
M  V30 10 C 29.4448 -0.5 0.0 0
M  V30 11 O 28.5788 0.0 0.0 0
M  V30 12 C 27.7128 -0.5 0.0 0
M  V30 13 C 26.8467 0.0 0.0 0
M  V30 14 O 25.9807 -0.5 0.0 0
M  V30 15 C 25.1147 0.0 0.0 0
M  V30 16 C 24.2487 -0.5 0.0 0
M  V30 17 O 23.3826 0.0 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 C 21.6506 0.0 0.0 0
M  V30 20 O 20.7846 -0.5 0.0 0
M  V30 21 C 19.9185 0.0 0.0 0
M  V30 22 C 19.0525 -0.5 0.0 0
M  V30 23 O 18.1865 0.0 0.0 0
M  V30 24 C 17.3205 -0.5 0.0 0
M  V30 25 C 16.4544 0.0 0.0 0
M  V30 26 O 15.5884 -0.5 0.0 0
M  V30 27 C 14.7224 0.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 O 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekSPGH@HDLBNEK@lficohP@cIICdddddddddddddeLddddejjjjjjjjjjZjjj@@@ !BbscTNOC}m?wp_OC}|Gsp?_A||Owp_OC}|Gsp?_A||Owp_OC}|Gsp?_A||Owp_OC}|Gsp?_A||Owp_OC}|Gsp?Wy?|Gsp?_A||Owp_OC}|Gsp?_A||Owp_@

>  <Molecule Name>
BTM03178

>  <Molecule Name 2>
BTM03178

>  <InChI>
InChI=1S/C30H60O14S/c1-2-3-4-5-6-7-8-9-10-11-30(31)43-28-26-41-24-22-39-20-18-37-16-14-35-12-13-36-15-17-38-19-21-40-23-25-42-27-29-44-45(32,33)34/h2-29H2,1H3,(H,32,33,34)

>  <InChiKey>
WARMIRCJSFVYQF-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H60O14S

>  <Major_Isotope_Mass>
676.370378

>  <ALogP>
-4.1301

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03178

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FGGVRPFJBBRZFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-30(32)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h31H,2-29H2,1H3

>  <Precursor_InChIKey>
FGGVRPFJBBRZFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
596.4135

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 O -6.1472 -1.809 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 20
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcAH@@HIrVkIjdwKMkvmheQrVkUUUT@QTP@@ !B_g?po[_}mwq~o?]}|Kvw@{]|_k~~_{_}mwvw_Gy?m{vwoQ?j_g}Siq~e

>  <Molecule Name>
BTM03179

>  <Molecule Name 2>
BTM03179

>  <InChI>
InChI=1S/C13H14O9/c14-8-9(15)11(12(17)18)22-13(10(8)16)21-5-1-2-6-7(3-5)20-4-19-6/h1-3,8-11,13-16H,4H2,(H,17,18)

>  <InChiKey>
LQHCPUWEYPHYDK-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(C=C1)OCO2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.3441

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03179

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LUSZGTFNYDARNI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(C=C1)OCO2

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

>  <Precursor_InChIKey>
LUSZGTFNYDARNI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0
M  V30 16 C 1.732 1.4999 0.0 0
M  V30 17 C 3.4641 2.4999 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 O 0.866 0.9999 0.0 0
M  V30 20 O 1.732 2.4999 0.0 0
M  V30 21 C 4.3301 3.0 0.0 0
M  V30 22 C 5.1961 1.5 0.0 0
M  V30 23 C 5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkIsdTtRbfRttTRHeUZuUUUTC@P@@ !B_`CW?Hc|bKu~`OC|u?rH?Ha}_hA~@Gx?bGsWoXa}u?q~Ox`B_c?Wo]^}_c|

>  <Molecule Name>
BTM03180

>  <Molecule Name 2>
BTM03180

>  <InChI>
InChI=1S/C14H16O9/c15-7-8(16)11(13(20)21)23-14(9(7)17)22-10(12(18)19)6-4-2-1-3-5-6/h1-5,7-11,14-17H,(H,18,19)(H,20,21)

>  <InChiKey>
HRUIEWNTPTVCCA-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(OC2OC(C(O)=O)C(C(C2O)O)O)C(=O)O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.8277

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03180

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)C(=O)O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

>  <Precursor_InChIKey>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 9 11
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkNCdTtRbfRtLtRPeUZuUUUMP@P@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`B_dCHoW{_R@KHo\b}R@H

>  <Molecule Name>
BTM03181

>  <Molecule Name 2>
BTM03181

>  <InChI>
InChI=1S/C14H16O9/c15-7(6-4-2-1-3-5-6)13(21)23-14-10(18)8(16)9(17)11(22-14)12(19)20/h1-5,7-11,14-18H,(H,19,20)

>  <InChiKey>
SWHDZVAWSQWRRI-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.9852

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03181

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)C(=O)O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

>  <Precursor_InChIKey>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 -1.9999 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 C 2.598 -3.0 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBWPBLddNbbbQmujhF@Hj`@ !BeR}_Ehb}_`A~Oxb}u{u~Oxc|_c?W@hb}bKvH?@

>  <Molecule Name>
BTM03182

>  <Molecule Name 2>
BTM03182

>  <InChI>
InChI=1S/C8H8O6S/c9-8(10)7(14-15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)

>  <InChiKey>
HTJHXKPVAJSPPA-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(OS(O)(=O)=O)C(=O)O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
0.7682

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03182

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)C(=O)O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

>  <Precursor_InChIKey>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 4.3301 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@DBewHheEhhd[]jjA`BLh@ !B_`BH?M_|bKu~@M^}bOsW?Gx?_`BHo]^}u{u~Op

>  <Molecule Name>
BTM03183

>  <Molecule Name 2>
BTM03183

>  <InChI>
InChI=1S/C10H11NO4/c12-8(13)6-11-10(15)9(14)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,11,15)(H,12,13)

>  <InChiKey>
VGESWOJCBKUQFH-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(O)C(=O)NCC(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
-0.0196

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03183

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)C(=O)O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)

>  <Precursor_InChIKey>
IWYDHOAUDWTVEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.8875 0.0 0.0 0
M  V30 2 S 15.5884 -0.75 0.0 0
M  V30 3 C 18.1865 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 19.4856 0.0 0.0 0
M  V30 6 C 12.9904 -0.75 0.0 0
M  V30 7 N 20.7846 -0.75 0.0 0
M  V30 8 N 11.6913 0.0 0.0 0
M  V30 9 C 22.0836 0.0 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 O 22.0836 1.5 0.0 0
M  V30 12 C 23.3827 -0.75 0.0 0
M  V30 13 O 10.3923 -2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 N 25.9808 -0.75 0.0 0
M  V30 18 N 6.4952 0.0 0.0 0
M  V30 19 C 27.2798 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 27.2798 1.5 0.0 0
M  V30 22 C 28.5788 -0.75 0.0 0
M  V30 23 O 5.1961 -2.25 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 O 28.5788 -2.25 0.0 0
M  V30 26 C 29.8779 0.0 0.0 0
M  V30 27 O 3.8971 1.5 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 29.8779 -3.0 0.0 0
M  V30 30 C 31.1769 -0.75 0.0 0
M  V30 31 C 30.6279 1.299 0.0 0
M  V30 32 C 29.1279 1.299 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 1.848 -2.049 0.0 0
M  V30 35 C 3.348 -2.049 0.0 0
M  V30 36 O 31.1769 -2.25 0.0 0
M  V30 37 C 29.8779 -4.5 0.0 0
M  V30 38 O 32.476 0.0 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 40 C 32.476 -3.0 0.0 0
M  V30 41 O 28.5788 -5.25 0.0 0
M  V30 42 C 31.1769 -5.25 0.0 0
M  V30 43 C 33.775 -2.25 0.0 0
M  V30 44 C 32.476 -4.5 0.0 0
M  V30 45 O 31.1769 -6.75 0.0 0
M  V30 46 O 33.775 -0.75 0.0 0
M  V30 47 O 35.074 -3.0 0.0 0
M  V30 48 O 33.775 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 29 37
M  V30 37 1 30 38
M  V30 38 1 33 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 37 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`prGD@FN@heCBfaelZVQS[W_P@b@HrQIIIJJ[IIJJZZIRZQQDjFYQRzuUULuUSMUUUUUUTu@@@ !BuwpH@c\}bKwW_@`BMsvHo]]|_c|H@gx@MsvHo]]|B@HwOXb}uwq~Op`B_`@wOXb}_`A~O}]|_c|H@e?IE^@wO_NxMKbwoTb}bKwW_Ox?B@K~_s\}RKvH?]]|?c?~Op

>  <Molecule Name>
BTM03184

>  <Molecule Name 2>
BTM03184

>  <InChI>
InChI=1S/C28H50N4O14S2/c1-27(2,13-33)21(40)23(41)31-7-5-15(35)29-9-11-47-48-12-10-30-16(36)6-8-32-24(42)22(28(3,4)14-34)46-26-19(39)17(37)18(38)20(45-26)25(43)44/h17-22,26,33-34,37-40H,5-14H2,1-4H3,(H,29,35)(H,30,36)(H,31,41)(H,32,42)(H,43,44)

>  <InChiKey>
DGPYWOQFDYXYES-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50N4O14S2

>  <Major_Isotope_Mass>
730.276494

>  <ALogP>
-3.1673

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03184

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)

>  <Precursor_InChIKey>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.2444

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.8875 0.0 0.0 0
M  V30 2 S 18.1865 -0.75 0.0 0
M  V30 3 C 15.5884 -0.75 0.0 0
M  V30 4 C 19.4856 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 N 12.9904 -0.75 0.0 0
M  V30 8 N 22.0836 0.0 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 C 23.3827 -0.75 0.0 0
M  V30 11 O 11.6913 1.5 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 O 23.3827 -2.25 0.0 0
M  V30 14 C 24.6817 0.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 25.9808 -0.75 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 N 27.2798 0.0 0.0 0
M  V30 19 C 6.4952 0.0 0.0 0
M  V30 20 C 28.5788 -0.75 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 O 28.5788 -2.25 0.0 0
M  V30 24 C 29.8779 0.0 0.0 0
M  V30 25 O 5.1961 -2.25 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 O 29.8779 1.5 0.0 0
M  V30 28 C 31.1769 -0.75 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 4.6471 1.299 0.0 0
M  V30 31 C 3.1471 1.299 0.0 0
M  V30 32 C 32.476 0.0 0.0 0
M  V30 33 C 30.4269 -2.049 0.0 0
M  V30 34 C 31.9269 -2.049 0.0 0
M  V30 35 O 1.299 0.0 0.0 0
M  V30 36 O 33.775 -0.75 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 38 O -1.299 0.0 0.0 0
M  V30 39 C 0.0 -2.25 0.0 0
M  V30 40 C -2.598 -0.75 0.0 0
M  V30 41 O 1.299 -3.0 0.0 0
M  V30 42 C -1.299 -3.0 0.0 0
M  V30 43 C -3.8971 0.0 0.0 0
M  V30 44 C -2.598 -2.25 0.0 0
M  V30 45 O -1.299 -4.5 0.0 0
M  V30 46 O -3.8971 1.5 0.0 0
M  V30 47 O -5.1961 -0.75 0.0 0
M  V30 48 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 42 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`prGD@FN@heCBfaed\ZQS[W_P@b@HrQIIIJJ[IIJJZZZSRHgQJJYQRzuUULuUSMUUUUUUTu@@@ !Be?qH@e\}rKvW@d`BUswHoY_|_e}H@gy@UswHoY_|R@IWO\b}e?q~Wt`B_dAWOWy@rKu~Wy_|R@KtnwN{Usvs~GSxrKvW@d`Bo`CHOTc|_e~H_Gy@rCuHOU_|ROsH?@

>  <Molecule Name>
BTM03185

>  <Molecule Name 2>
BTM03185

>  <InChI>
InChI=1S/C28H50N4O14S2/c1-27(2,13-33)21(39)23(41)31-7-5-15(34)29-9-11-47-48-12-10-30-16(35)6-8-32-24(42)22(40)28(3,4)14-45-26-19(38)17(36)18(37)20(46-26)25(43)44/h17-22,26,33,36-40H,5-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,41)(H,32,42)(H,43,44)

>  <InChiKey>
JUUDZAZNMLTEMO-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(COC1OC(C(O)=O)C(C(C1O)O)O)(C)C)O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50N4O14S2

>  <Major_Isotope_Mass>
730.276494

>  <ALogP>
-3.1673

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03185

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)

>  <Precursor_InChIKey>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.2444

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 33.775 -0.75 0.0 0
M  V30 2 O 33.025 -2.049 0.0 0
M  V30 3 O 34.525 0.549 0.0 0
M  V30 4 O 32.476 0.0 0.0 0
M  V30 5 O 35.0741 -1.5 0.0 0
M  V30 6 C 31.1769 -0.75 0.0 0
M  V30 7 C 29.8779 0.0 0.0 0
M  V30 8 C 28.5789 -0.75 0.0 0
M  V30 9 C 30.6279 1.299 0.0 0
M  V30 10 C 29.1279 1.299 0.0 0
M  V30 11 O 28.5789 -2.25 0.0 0
M  V30 12 C 27.2798 0.0 0.0 0
M  V30 13 O 27.2798 1.5 0.0 0
M  V30 14 N 25.9808 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 23.3827 -0.75 0.0 0
M  V30 17 C 22.0836 0.0 0.0 0
M  V30 18 O 22.0836 1.5 0.0 0
M  V30 19 N 20.7846 -0.75 0.0 0
M  V30 20 C 19.4856 0.0 0.0 0
M  V30 21 C 18.1865 -0.75 0.0 0
M  V30 22 S 16.8875 0.0 0.0 0
M  V30 23 S 15.5884 -0.75 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 12.9904 -0.75 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 O 10.3923 -2.25 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 N 6.4952 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 O 5.1961 -2.25 0.0 0
M  V30 34 C 3.8971 0.0 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 C 2.598 -0.75 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 C 1.848 -2.049 0.0 0
M  V30 39 C 3.348 -2.049 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^RML@KDighDLBECHm`T^P@bhHZBLddNTbefRTrRRRTrRffdRuUUMTuUUMTuUP@@ !B|wbt^Ha}uwvH?Ha}b@Jt^?M{_`BH_Wx?bOrH_X`BbGu~Oxc|bGvH@ha}bOrH_X`BbKvH@gx@bGvH?Ha}b@I~@Ha}_c~H?Ha}|wbt^H`B

>  <Molecule Name>
BTM03186

>  <Molecule Name 2>
BTM03186

>  <InChI>
InChI=1S/C22H42N4O11S3/c1-21(2,13-27)17(30)19(32)25-7-5-15(28)23-9-11-38-39-12-10-24-16(29)6-8-26-20(33)18(31)22(3,4)14-37-40(34,35)36/h17-18,27,30-31H,5-14H2,1-4H3,(H,23,28)(H,24,29)(H,25,32)(H,26,33)(H,34,35,36)

>  <InChiKey>
CAXFNGGZQUYCSR-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(COS(O)(=O)=O)(C)C)O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42N4O11S3

>  <Major_Isotope_Mass>
634.201221

>  <ALogP>
-1.5714

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03186

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)

>  <Precursor_InChIKey>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.2444

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 31.1769 -0.75 0.0 0
M  V30 2 O 30.4269 -2.049 0.0 0
M  V30 3 O 31.9269 0.549 0.0 0
M  V30 4 O 29.8779 0.0 0.0 0
M  V30 5 O 32.476 -1.5 0.0 0
M  V30 6 C 28.5789 -0.75 0.0 0
M  V30 7 C 27.2798 0.0 0.0 0
M  V30 8 C 28.5789 -2.25 0.0 0
M  V30 9 O 27.2798 1.5 0.0 0
M  V30 10 N 25.9808 -0.75 0.0 0
M  V30 11 C 29.8779 -3.0 0.0 0
M  V30 12 C 27.8289 -3.549 0.0 0
M  V30 13 C 27.0789 -2.2499 0.0 0
M  V30 14 C 24.6817 0.0 0.0 0
M  V30 15 O 29.8779 -4.5 0.0 0
M  V30 16 C 23.3827 -0.75 0.0 0
M  V30 17 C 22.0836 0.0 0.0 0
M  V30 18 O 22.0836 1.5 0.0 0
M  V30 19 N 20.7846 -0.75 0.0 0
M  V30 20 C 19.4856 0.0 0.0 0
M  V30 21 C 18.1865 -0.75 0.0 0
M  V30 22 S 16.8875 0.0 0.0 0
M  V30 23 S 15.5884 -0.75 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 12.9904 -0.75 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 O 10.3923 -2.25 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 N 6.4952 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 O 5.1961 -2.25 0.0 0
M  V30 34 C 3.8971 0.0 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 C 2.598 -0.75 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 C 1.848 -2.049 0.0 0
M  V30 39 C 3.348 -2.049 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea^RML@IDighDLBAGHm`T^P@bhHZBLddNbbdrNTrRRRTrRffdRuTuUTuUUMTuUP@@ !BmGos^}\Bb@I~@M\Bb@I~@M^}bKws^KQxupJH@m^}upI~@M^}upKWo]\Bu{wW@m^}upKWoWx?upKWo]\Bu{u~O}\B_`CWo]\BmGos^}^}

>  <Molecule Name>
BTM03187

>  <Molecule Name 2>
BTM03187

>  <InChI>
InChI=1S/C22H42N4O11S3/c1-21(2,13-27)17(31)19(32)25-7-5-15(29)23-9-11-38-39-12-10-24-16(30)6-8-26-20(33)18(22(3,4)14-28)37-40(34,35)36/h17-18,27-28,31H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,32)(H,26,33)(H,34,35,36)

>  <InChiKey>
TUAFHWIKVXMMNX-UHFFFAOYSA-N

>  <SMILES>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)OS(O)(=O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42N4O11S3

>  <Major_Isotope_Mass>
634.201221

>  <ALogP>
-1.5714

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03187

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(CO)(C)C)O)(=O)NCCC(=O)NCCSSCCNC(CCNC(C(C(CO)(C)C)O)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)

>  <Precursor_InChIKey>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
554.2444

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.6817 4.5 0.0 0
M  V30 2 C 23.3827 3.75 0.0 0
M  V30 3 O 22.0836 4.5 0.0 0
M  V30 4 C 23.3827 2.25 0.0 0
M  V30 5 O 22.0836 1.5 0.0 0
M  V30 6 C 24.6817 1.5 0.0 0
M  V30 7 C 22.0836 0.0 0.0 0
M  V30 8 O 25.9807 2.25 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 N 20.7846 -0.75 0.0 0 CHG=1
M  V30 11 C 23.3827 -0.75 0.0 0
M  V30 12 O 25.9807 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 C 20.0346 -2.049 0.0 0
M  V30 15 C 21.5346 -2.049 0.0 0
M  V30 16 O 23.3827 -2.25 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8875 0.0 0.0 0
M  V30 19 N 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 O 14.2894 1.5 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIBJMUUUUUSUUUT@@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW@hb}|wbt^Gx@bOrHoXc|bKu~Oxc|bKvH?Hb}b@JHoX`BbKvH?Hb}b@H

>  <Molecule Name>
BTM03188

>  <Molecule Name 2>
BTM03188

>  <InChI>
InChI=1S/C23H44N2O7/c1-4-5-6-7-8-9-10-11-12-14-17(26)24-15-13-16-25(2,3)22-20(29)18(27)19(28)21(32-22)23(30)31/h18-22,27-29H,4-16H2,1-3H3,(H-,24,26,30,31)/p+1

>  <InChiKey>
DPPFQUOGVVVWAF-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCCCC)(NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H45N2O7

>  <Major_Isotope_Mass>
461.322677

>  <ALogP>
-6.5957

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03188

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWMFGCHRALXDAR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCC)(NCCCN(C)C)=O

>  <Precursor_InChI>
InChI=1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20)

>  <Precursor_InChIKey>
TWMFGCHRALXDAR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.2827

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 N -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@H`PSdmVR[efu~UDiNVjjjj@B@@@ !B_`CW?Ha|bKu~`OC|u?rH_Ha}_hA~@Gx?bOrH_Wx?bOrH_Xa}b@H

>  <Molecule Name>
BTM03189

>  <Molecule Name 2>
BTM03189

>  <InChI>
InChI=1S/C12H15NO7/c14-7-8(15)10(11(17)18)20-12(9(7)16)19-5-6-2-1-3-13-4-6/h1-4,7-10,12,14-16H,5H2,(H,17,18)

>  <InChiKey>
MLLBCUUOFUDHSZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(COC2OC(C(O)=O)C(C(C2O)O)O)C=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-1.5698

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03189

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

>  <Precursor_InChIKey>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0 CHG=1
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 1.5 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuapDI@PSfgYeNQSQJJYQYZDR`qZjjhHBh@@ !Bb@JH_Wx@u?rH@gx@bKu~@M_|bOrH@m]}_`A~@M\BupJ~@M^}u?p

>  <Molecule Name>
BTM03190

>  <Molecule Name 2>
BTM03190

>  <InChI>
InChI=1S/C12H15NO7/c14-5-6-2-1-3-13(4-6)11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,5H2/p+1

>  <InChiKey>
UARBWCNJWVJABR-UHFFFAOYSA-O

>  <SMILES>
C1=CC=C(CO)C=[N+]1C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16NO7

>  <Major_Isotope_Mass>
286.092677

>  <ALogP>
-3.7126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03190

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

>  <Precursor_InChIKey>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 N -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNB`IaLH@cIICeDdnkU@@@@ !BmGos^}_|bOsWo]_|_`CWo]\BupKWoP

>  <Molecule Name>
BTM03191

>  <Molecule Name 2>
BTM03191

>  <InChI>
InChI=1S/C6H7NO4S/c8-12(9,10)11-5-6-2-1-3-7-4-6/h1-4H,5H2,(H,8,9,10)

>  <InChiKey>
DEKAETMWSOPQNB-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(COS(O)(=O)=O)C=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7NO4S

>  <Major_Isotope_Mass>
189.009579

>  <ALogP>
0.0261

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03191

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(CO)C=N1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

>  <Precursor_InChIKey>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.7829 -2.1628 0.0 0
M  V30 2 C 11.7286 -1.5047 0.0 0
M  V30 3 O 10.4254 -2.2571 0.0 0
M  V30 4 C 11.7286 0.0 0.0 0
M  V30 5 C 9.1222 -1.5047 0.0 0
M  V30 6 O 11.7286 1.5047 0.0 0
M  V30 7 C 13.0318 -0.7523 0.0 0
M  V30 8 C 10.4254 -0.7523 0.0 0
M  V30 9 C 7.819 -2.2571 0.0 0
M  V30 10 C 13.0318 2.2571 0.0 0
M  V30 11 C 13.2591 -2.3433 0.0 0
M  V30 12 C 9.1222 0.0 0.0 0
M  V30 13 C 7.819 -3.7619 0.0 0
M  V30 14 C 6.5159 -1.5047 0.0 0
M  V30 15 O 13.0318 3.7619 0.0 0
M  V30 16 C 14.335 1.5047 0.0 0
M  V30 17 O 11.7286 -3.0095 0.0 0
M  V30 18 O 14.335 -3.0095 0.0 0
M  V30 19 O 7.819 -0.7523 0.0 0
M  V30 20 O 9.1222 1.5047 0.0 0
M  V30 21 C 6.5159 -4.5143 0.0 0
M  V30 22 C 5.2127 -2.2571 0.0 0
M  V30 23 C 14.335 4.5143 0.0 0
M  V30 24 O 14.335 0.0 0.0 0
M  V30 25 C 15.6381 2.2571 0.0 0
M  V30 26 C 14.335 -4.5143 0.0 0
M  V30 27 C 7.819 2.2571 0.0 0
M  V30 28 C 5.2127 -3.7619 0.0 0
M  V30 29 C 14.335 6.0191 0.0 0
M  V30 30 C 15.6381 3.7619 0.0 0
M  V30 31 O 16.9413 1.5047 0.0 0
M  V30 32 C 13.0318 -5.2667 0.0 0
M  V30 33 C 7.819 3.7619 0.0 0
M  V30 34 C 3.9095 -4.5143 0.0 0
M  V30 35 O 13.0318 6.7715 0.0 0
M  V30 36 O 15.6381 6.7715 0.0 0
M  V30 37 O 16.9413 4.5143 0.0 0
M  V30 38 C 13.0318 -6.7715 0.0 0
M  V30 39 C 11.7286 -4.5143 0.0 0
M  V30 40 C 9.1222 4.5143 0.0 0
M  V30 41 C 6.5159 4.5143 0.0 0
M  V30 42 C 11.7286 -7.5239 0.0 0
M  V30 43 C 10.4254 -5.2667 0.0 0
M  V30 44 C 9.1222 6.0191 0.0 0
M  V30 45 C 5.2127 3.7619 0.0 0
M  V30 46 C 11.7286 -9.0287 0.0 0
M  V30 47 C 7.819 6.7715 0.0 0
M  V30 48 C 10.4254 -9.7811 0.0 0
M  V30 49 C 7.819 8.2763 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 1 16 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 2 29 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 1 33 40
M  V30 40 1 33 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 44 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehxpK@@@DJG@hdlngd\R\bbTbRRbbbbRTvVfRRbtTZRVrFnZjjjjYjjjjjZjjjj`@@ !BnxTIQ}N|cOuMZxudCKpIQr]~TfP@mXs}nxUMiDvkFGzMYKYGCKpIQpeGI{{RZz^~TfSxaXs}cVQMjtvkcVPLo@eGTnPgob^~TfPg_obE|UbMYHudCKpLoEId~HVMY@r|

>  <Molecule Name>
BTM03192

>  <Molecule Name 2>
BTM03192

>  <InChI>
InChI=1S/C36H64O13/c1-7-13-16-24(10-4)21-45-27(37)19-36(35(44)47-23-26(12-6)18-15-9-3,20-28(38)46-22-25(11-5)17-14-8-2)49-34-31(41)29(39)30(40)32(48-34)33(42)43/h24-26,29-32,34,39-41H,7-23H2,1-6H3,(H,42,43)

>  <InChiKey>
DFMPIYYWUVQGQS-UHFFFAOYSA-N

>  <SMILES>
CCCCC(CC)COC(CC(CC(=O)OCC(CC)CCCC)(C(=O)OCC(CC)CCCC)OC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H64O13

>  <Major_Isotope_Mass>
704.434692

>  <ALogP>
-4.9945

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03192

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUHIKWRPAQIIBL-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCC(CC)COC(CC(CC(=O)OCC(CC)CCCC)(C(=O)OCC(CC)CCCC)O)=O

>  <Precursor_InChI>
InChI=1S/C30H56O7/c1-7-13-16-24(10-4)21-35-27(31)19-30(34,29(33)37-23-26(12-6)18-15-9-3)20-28(32)36-22-25(11-5)17-14-8-2/h24-26,34H,7-23H2,1-6H3

>  <Precursor_InChIKey>
DUHIKWRPAQIIBL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
528.4026

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 24 O -7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 26 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVk]R[efu{VuQJbfkVjjjh@@B`@@ !BUpJWoWy@rOrW@gx@e{w~`D`BepIW@db}_dAH?Gy_RKuHoWy_ROqHoTb}R@IH?@

>  <Molecule Name>
BTM03193

>  <Molecule Name 2>
BTM03193

>  <InChI>
InChI=1S/C16H16O8/c17-9-3-1-7-2-4-10(6-8(7)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16-20H,(H,21,22)

>  <InChiKey>
MYDGTQJCJMIULR-UHFFFAOYSA-N

>  <SMILES>
C=12C(=CC(O)=CC1)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.6562

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03193

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFQICHCWIIJABH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(=CC(O)=CC1)C=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H

>  <Precursor_InChIKey>
DFQICHCWIIJABH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -5.25 0.0 0
M  V30 2 C 27.2798 -4.5 0.0 0
M  V30 3 O 25.9807 -5.25 0.0 0
M  V30 4 C 27.2798 -3.0 0.0 0
M  V30 5 O 25.9807 -2.25 0.0 0
M  V30 6 C 28.5788 -2.25 0.0 0
M  V30 7 C 25.9807 -0.75 0.0 0
M  V30 8 O 29.8779 -3.0 0.0 0
M  V30 9 C 28.5788 -0.75 0.0 0
M  V30 10 O 24.6817 0.0 0.0 0
M  V30 11 C 27.2798 0.0 0.0 0
M  V30 12 O 29.8779 0.0 0.0 0
M  V30 13 N 23.3827 -0.75 0.0 0 CHG=1
M  V30 14 O 27.2798 1.5 0.0 0
M  V30 15 C 22.0836 0.0 0.0 0
M  V30 16 C 22.6327 -2.049 0.0 0
M  V30 17 C 24.1327 -2.049 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 N 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 O 16.8875 1.5 0.0 0
M  V30 23 C 15.5884 -0.75 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 C 9.0932 0.0 0.0 0
M  V30 29 C 7.7942 -0.75 0.0 0
M  V30 30 C 6.4951 0.0 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\TA@HCL`DBNIMKJcIrJZIQSIZSEISIIIIIHQQjjjjjjfjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03194

>  <Molecule Name 2>
BTM03194

>  <InChI>
InChI=1S/C25H48N2O8/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(28)26-17-15-18-27(2,3)35-25-22(31)20(29)21(30)23(34-25)24(32)33/h20-23,25,29-31H,4-18H2,1-3H3,(H-,26,28,32,33)/p+1

>  <InChiKey>
ILYYHIOJBWDCDG-UHFFFAOYSA-O

>  <SMILES>
C(CCCCCCCCCCCCC)(NCCC[N+](C)(C)OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H49N2O8

>  <Major_Isotope_Mass>
505.348892

>  <ALogP>
-7.3258

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03194

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKPKKUQZFWYBRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCC)(NCCC[N+](C)(C)[O-])=O

>  <Precursor_InChI>
InChI=1S/C19H40N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)20-17-15-18-21(2,3)23/h4-18H2,1-3H3,(H,20,22)

>  <Precursor_InChIKey>
DKPKKUQZFWYBRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
328.3089

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 N 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 O 14.7224 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.9282 -1.4999 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 5.1961 -3.5 0.0 0
M  V30 32 C 5.1961 -4.5 0.0 0
M  V30 33 C 4.3301 -5.0 0.0 0
M  V30 34 C 4.3301 -6.0 0.0 0
M  V30 35 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\XA@@O@DBNIMKHdfyYm_VuUUUUQEFjjjjijjijjj@`fP !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@lb}R@I~PLb}R@KHoT`BrKuH@lb}R@KHoWy_rKu~W|b}_e?HoWy_rKt

>  <Molecule Name>
BTM03195

>  <Molecule Name 2>
BTM03195

>  <InChI>
InChI=1S/C26H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(28)27-18-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h9-10,21-24,26,29-31H,2-8,11-19H2,1H3,(H,27,28)(H,32,33)/b10-9-

>  <InChiKey>
ZASIJRTVWBSOGS-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H47NO8

>  <Major_Isotope_Mass>
501.330167

>  <ALogP>
-4.8195

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03195

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

>  <Precursor_InChIKey>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
325.298

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 19.0525 -0.5 0.0 0
M  V30 2 O 18.5525 -1.366 0.0 0
M  V30 3 O 19.5525 0.366 0.0 0
M  V30 4 O 18.1865 0.0 0.0 0
M  V30 5 O 19.9185 -0.9999 0.0 0
M  V30 6 C 17.3205 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 N 15.5884 -0.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 14.7224 1.0 0.0 0
M  V30 11 C 13.8564 -0.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 C 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 -1.4999 0.0 0
M  V30 21 C 6.0621 -2.0 0.0 0
M  V30 22 C 6.0621 -3.0 0.0 0
M  V30 23 C 5.1961 -3.5 0.0 0
M  V30 24 C 5.1961 -4.5 0.0 0
M  V30 25 C 4.3301 -5.0 0.0 0
M  V30 26 C 4.3301 -6.0 0.0 0
M  V30 27 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkaR@NPQ`d`AFRRGIJYIIIIIIIKUTuUTuUTBDT !B|wbt^Ha}uwvH@ha}b@JH_Wx?b@JH_X`BbGvH@ha}b@JH_X`B_`BH@gx@b@I~@H`B_`BH@`

>  <Molecule Name>
BTM03196

>  <Molecule Name 2>
BTM03196

>  <InChI>
InChI=1S/C20H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b10-9-

>  <InChiKey>
OPOLMFZUXKDHBK-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H39NO5S

>  <Major_Isotope_Mass>
405.254894

>  <ALogP>
-3.2236

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03196

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCCO)=O

>  <Precursor_InChI>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

>  <Precursor_InChIKey>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
325.298

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 O 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 6.0621 -1.0 0.0 0
M  V30 12 C 5.1961 -2.5 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 O 6.0621 0.9999 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 O 4.3301 -2.9999 0.0 0
M  V30 19 C 6.0621 -3.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 7.7942 -1.0 0.0 0
M  V30 22 C 6.9282 -2.5 0.0 0
M  V30 23 O 6.0621 -4.0 0.0 0
M  V30 24 C 0.866 1.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 O 8.6602 -1.5 0.0 0
M  V30 28 O 7.7942 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAX@@HHhug^bvZ}yEMHdeEEDicLhhduZjjifjjjZ`@@ !BkAPeJOAI_gBx[RWg_|pxxfrkavu~\GypnFwpubWg~vJxXh]bNNK{[Wyp_gBx[Wyp_g_{X`_b

>  <Molecule Name>
BTM03197

>  <Molecule Name 2>
BTM03197

>  <InChI>
InChI=1S/C15H22O13/c1-5(2)26-7(18)4-15(14(24)25,3-6(16)17)28-13-10(21)8(19)9(20)11(27-13)12(22)23/h5,8-11,13,19-21H,3-4H2,1-2H3,(H,16,17)(H,22,23)(H,24,25)

>  <InChiKey>
UVBNSIVVRJMTLK-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)CC(OC1OC(C(O)=O)C(C(C1O)O)O)(CC(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22O13

>  <Major_Isotope_Mass>
410.106041

>  <ALogP>
-2.8388

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03197

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0739

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 4.3301 -1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 6.9282 -1.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 O 7.7942 0.9999 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 O 2.598 1.0 0.0 0
M  V30 17 O 1.732 -0.5 0.0 0
M  V30 18 O 5.1961 2.4999 0.0 0
M  V30 19 O 6.0621 0.9999 0.0 0
M  V30 20 C 7.7942 -3.0 0.0 0
M  V30 21 C 8.6602 -1.4999 0.0 0
M  V30 22 O 9.5262 0.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 6.9282 -3.5 0.0 0
M  V30 25 O 8.6602 -3.5 0.0 0
M  V30 26 O 9.5262 -2.0 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 15 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAX@@HhJw`qSWhyyEDiELdhhhilXmGEZjjjifjfj`@@ !B_e?HoU\}R@Ktny\B\{n~@L`}_dB_Edc|_e~H?D`Be?rUdGN{_dCHOT`}_dAW@d`BROrW@d`B

>  <Molecule Name>
BTM03198

>  <Molecule Name 2>
BTM03198

>  <InChI>
InChI=1S/C15H22O13/c1-5(2)26-7(18)4-15(25,3-6(16)17)14(24)28-13-10(21)8(19)9(20)11(27-13)12(22)23/h5,8-11,13,19-21,25H,3-4H2,1-2H3,(H,16,17)(H,22,23)

>  <InChiKey>
UWNFMAQVYNYBOC-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)CC(O)(CC(O)=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22O13

>  <Major_Isotope_Mass>
410.106041

>  <ALogP>
-2.9963

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03198

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0739

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 O 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 6.0621 0.9999 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 O 1.732 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 8.6602 -0.5 0.0 0
M  V30 17 C 7.7942 0.9999 0.0 0
M  V30 18 C 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 O 6.9282 1.4999 0.0 0
M  V30 22 C 8.6602 1.4999 0.0 0
M  V30 23 C 10.3923 -0.4999 0.0 0
M  V30 24 C 9.5262 0.9999 0.0 0
M  V30 25 O 8.6602 2.4999 0.0 0
M  V30 26 O 10.3923 -1.5 0.0 0
M  V30 27 O 11.2583 0.0 0.0 0
M  V30 28 O 10.3923 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAX@@HIIVc^JNZ}yEMIdhilhheCLhj}ZjifjjjjZ`@@ !BDLix|qY@DET?_orHoX`@_orHOwxBu?rHoX`@_opHw{{|b@KWoPa}uwwp?Hc_oc~~@Oz}bCtH

>  <Molecule Name>
BTM03199

>  <Molecule Name 2>
BTM03199

>  <InChI>
InChI=1S/C15H22O13/c1-5(2)26-6(16)3-15(25,14(23)24)4-7(17)27-13-10(20)8(18)9(19)11(28-13)12(21)22/h5,8-11,13,18-20,25H,3-4H2,1-2H3,(H,21,22)(H,23,24)

>  <InChiKey>
BCUMPPWDFWBGGS-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)CC(O)(CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22O13

>  <Major_Isotope_Mass>
410.106041

>  <ALogP>
-2.9963

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03199

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0739

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 4.3301 -1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 5.1961 1.4999 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 O 7.7942 0.9999 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 O 5.1961 2.4999 0.0 0
M  V30 17 O 6.0621 0.9999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby`H@D@ihug^CdTRdVRbbeLZjjfYjhXH@@ !Bu{u~O}_|bKws^M^}mGa~O}_|eQCWoXb}_`CWoU|VmGcW?M^}_`@

>  <Molecule Name>
BTM03200

>  <Molecule Name 2>
BTM03200

>  <InChI>
InChI=1S/C11H17NO8/c1-6(2)20-9(17)4-11(19,3-7(13)14)10(18)12-5-8(15)16/h6,19H,3-5H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)

>  <InChiKey>
RKHALEMGEDNXAV-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)CC(O)(CC(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H17NO8

>  <Major_Isotope_Mass>
291.095417

>  <ALogP>
-2.0307

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03200

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0739

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 O 6.0621 -2.0 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 O 7.7942 0.0 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -1.4999 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby`H@C@PRRmIsdTtfRbfrbLZjifjihXH@@ !Brb}@J_M{|wcWoXb}upI~Owx@uwwW_Xa}upI~O}]}_`BHoX`B_c|

>  <Molecule Name>
BTM03201

>  <Molecule Name 2>
BTM03201

>  <InChI>
InChI=1S/C11H17NO8/c1-6(2)20-9(16)4-11(19,10(17)18)3-7(13)12-5-8(14)15/h6,19H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,17,18)

>  <InChiKey>
MZTQXOLBQLKGKG-UHFFFAOYSA-N

>  <SMILES>
CC(C)OC(=O)CC(O)(CC(=O)NCC(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H17NO8

>  <Major_Isotope_Mass>
291.095417

>  <ALogP>
-2.0307

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03201

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)OC(=O)CC(O)(CC(O)=O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
SKHXHUZZFVMERR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0739

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -6.4951 -4.4999 0.0 0
M  V30 22 C -9.0932 -2.9999 0.0 0
M  V30 23 C -7.7942 -5.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVkAR[efu{gUQJSeoVjjjhH@@`@@ !B_`CW@hc|bKu~`@c|u?rH_Hb}_hC~@Gx?bOsWoXb}u?q~Owx?bKvHoWx?_c~HoP

>  <Molecule Name>
BTM03202

>  <Molecule Name 2>
BTM03202

>  <InChI>
InChI=1S/C16H16O8/c17-9-5-7-3-1-2-4-8(7)6-10(9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16-20H,(H,21,22)

>  <InChiKey>
VLXRDQMCROTAQJ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)C=C(C(=C2)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.4014

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03202

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRNGUTKWMSBIBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C=C(C(=C2)O)O

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H

>  <Precursor_InChIKey>
JRNGUTKWMSBIBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 N -0.866 -2.9999 0.0 0 CHG=1
M  V30 3 O -1.732 -3.4999 0.0 0 CHG=-1
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 C -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 N -2.598 0.0 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C -3.4641 -0.4999 0.0 0
M  V30 12 N -0.866 1.0 0.0 0
M  V30 13 O -4.3301 0.0 0.0 0
M  V30 14 C -3.4641 -1.4999 0.0 0
M  V30 15 C -5.1961 -0.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -6.0621 0.0 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -4.3301 -2.9999 0.0 0
M  V30 21 O -6.0621 1.0 0.0 0
M  V30 22 O -6.9282 -0.4999 0.0 0
M  V30 23 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHBtAAoYKUlIQrS\kZvs[OIARt@QUUUMD@@ !B_`CW@h`B_`BHoX`Bb@I~@Hb}b@JH@hb}_`BH@m\Bb@JHoWx@_`A~Ox`Bb@H

>  <Molecule Name>
BTM03203

>  <Molecule Name 2>
BTM03203

>  <InChI>
InChI=1S/C12H15N3O8/c13-5-2-1-4(15(21)22)3-6(5)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
CUBUCYQIIJXMJK-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C=C1)N)NC2OC(C(O)C(O)C2O)C(O)=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.5699

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03203

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C=C1)N)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

>  <Precursor_InChIKey>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 N -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 N -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 O -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -4.3301 -4.9999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 O -0.866 -4.9999 0.0 0
M  V30 21 O -5.1961 -4.4999 0.0 0
M  V30 22 O -4.3301 -5.9999 0.0 0
M  V30 23 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncpHBHBTAAoYKUlIQvQSQIPiQJJYQ\dEKPAEUUTtP@@ !BupI~@M^}_c?W?M^}u{u~O}_|u{wW?Gx@u{wW?Gx?u?q~@M^}u{vH@m\Bu?p

>  <Molecule Name>
BTM03204

>  <Molecule Name 2>
BTM03204

>  <InChI>
InChI=1S/C12H15N3O8/c13-5-3-4(15(21)22)1-2-6(5)14-11-9(18)7(16)8(17)10(23-11)12(19)20/h1-3,7-11,14,16-18H,13H2,(H,19,20)

>  <InChiKey>
LLTKOLVWRRAQJX-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C=C1)NC2OC(C(O)C(O)C2O)C(O)=O)N)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15N3O8

>  <Major_Isotope_Mass>
329.085914

>  <ALogP>
-0.5699

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03204

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C=C1)N)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

>  <Precursor_InChIKey>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 N 3.4641 2.5 0.0 0 CHG=1
M  V30 3 O 2.598 3.0 0.0 0 CHG=-1
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 3.4641 -1.5 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAHGPPxeNR[e[VzV`BJX@@ !B_g?po[^}_g~woK^}m{u~_{^|m{vwo[]|_g|

>  <Molecule Name>
BTM03205

>  <Molecule Name 2>
BTM03205

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
HHHDEYQZODHHKT-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C=C1)N)NC(=O)C)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
0.8986

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03205

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C=C1)N)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

>  <Precursor_InChIKey>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 N 5.1961 1.5 0.0 0 CHG=1
M  V30 3 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 N 1.732 1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg_LAHEPPxeNrJZIJEJ]KPAEL@@ !B_`CW?Hc|_`BH_Xc|bOq~@Ha}b@JHoWx?b@H

>  <Molecule Name>
BTM03206

>  <Molecule Name 2>
BTM03206

>  <InChI>
InChI=1S/C8H9N3O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,9H2,1H3,(H,10,12)

>  <InChiKey>
OSPPRBGGVRKEJL-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC(=C(C=C1)NC(=O)C)N)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9N3O3

>  <Major_Isotope_Mass>
195.064391

>  <ALogP>
0.8986

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03206

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC(=C(C=C1)N)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2

>  <Precursor_InChIKey>
RAUWPNXIALNKQM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0538

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8874 0.0 0.0 0
M  V30 2 C 18.1865 -0.75 0.0 0
M  V30 3 O 19.4855 0.0 0.0 0
M  V30 4 C 18.1865 -2.25 0.0 0
M  V30 5 C 20.7846 -0.75 0.0 0
M  V30 6 C 16.8874 -3.0 0.0 0
M  V30 7 C 19.4855 -3.0 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 O 15.5884 -2.25 0.0 0
M  V30 10 C 16.8874 -4.5 0.0 0
M  V30 11 C 19.4855 -4.4999 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 14.2894 -3.0 0.0 0
M  V30 14 C 18.1865 -5.25 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 O 14.2894 -4.5 0.0 0
M  V30 17 C 12.9903 -2.25 0.0 0
M  V30 18 C 25.9807 -0.75 0.0 0
M  V30 19 C 12.9903 -5.25 0.0 0
M  V30 20 O 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 -3.0 0.0 0
M  V30 22 C 27.2798 0.0 0.0 0
M  V30 23 C 12.9903 -6.75 0.0 0
M  V30 24 C 11.6913 -4.5 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 C 28.5788 -0.7499 0.0 0
M  V30 27 O 14.2894 -7.5 0.0 0
M  V30 28 O 11.6913 -7.5 0.0 0
M  V30 29 O 10.3923 -5.25 0.0 0
M  V30 30 C 29.8778 0.0 0.0 0
M  V30 31 C 31.1769 -0.75 0.0 0
M  V30 32 C 32.4759 0.0 0.0 0
M  V30 33 C 33.7749 -0.75 0.0 0
M  V30 34 C 35.074 0.0 0.0 0
M  V30 35 C 36.373 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 11 14
M  V30 36 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPI@@@DAOLaemclbbTRbRVTrTRfRbuRRTlJzZ`hJJjjjfjjb@@@ !B_c~H_]^}bOsW?Gx?bGu~@M^}u{vH?M_|_c~H_[^}_hBH@m\BbGrw_Ha}u{u~`Gx@b@I~O}\Bu?rH_Xc|bGvH?Ha}bOp

>  <Molecule Name>
BTM03207

>  <Molecule Name 2>
BTM03207

>  <InChI>
InChI=1S/C26H40O9/c1-2-3-4-5-6-7-8-9-10-11-14-17-33-25(32)18-15-12-13-16-19(18)34-26-22(29)20(27)21(28)23(35-26)24(30)31/h12-13,15-16,20-23,26-29H,2-11,14,17H2,1H3,(H,30,31)

>  <InChiKey>
IFEHRJLGYKQHTO-UHFFFAOYSA-N

>  <SMILES>
O(CCCCCCCCCCCCC)C(=O)C=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H40O9

>  <Major_Isotope_Mass>
496.267233

>  <ALogP>
-3.4549

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03207

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VLMWBWYAHNRUGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCCCCCCCCCC)C(=O)C=1C(O)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16,21H,2-11,14,17H2,1H3

>  <Precursor_InChIKey>
VLMWBWYAHNRUGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2351

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 C 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 C 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em]PN@@@DBNIMKDfyYm_UUUUUUUUUDTZjjjjjjjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03208

>  <Molecule Name 2>
BTM03208

>  <InChI>
InChI=1S/C36H70O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-42-36-33(39)31(37)32(38)34(43-36)35(40)41/h31-34,36-39H,2-30H2,1H3,(H,40,41)

>  <InChiKey>
RYGASXGILYSKNF-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H70O7

>  <Major_Isotope_Mass>
614.512155

>  <ALogP>
-10.1061

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03208

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REZQBEBOWJAQKS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
REZQBEBOWJAQKS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
438.48

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 C 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 C 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 C 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elTPBH@HDLB@@cIICddddddddddddddejjjjjjjjjjh@@ !BaK_[mpAlOvp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp@XpAl@FL@[@Ac@Fp

>  <Molecule Name>
BTM03209

>  <Molecule Name 2>
BTM03209

>  <InChI>
InChI=1S/C30H62O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-35(31,32)33/h2-30H2,1H3,(H,31,32,33)

>  <InChiKey>
NDAYWZNRRYDNNQ-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H62O4S

>  <Major_Isotope_Mass>
518.436881

>  <ALogP>
-8.5102

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03209

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REZQBEBOWJAQKS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3

>  <Precursor_InChIKey>
REZQBEBOWJAQKS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
438.48

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@D`PSdmVR[efu{VDjNVjjjh@b@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}u{pw_Kx@Mst

>  <Molecule Name>
BTM03210

>  <Molecule Name 2>
BTM03210

>  <InChI>
InChI=1S/C12H15NO7/c13-5-2-1-3-6(4-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)

>  <InChiKey>
MTJLBTFSGJZORN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC(N)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.7314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03210

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuap@I@PSfkIR[efu{VDjNVjjjh@b@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}ROrH@ox@bKt

>  <Molecule Name>
BTM03211

>  <Molecule Name 2>
BTM03211

>  <InChI>
InChI=1S/C12H15NO7/c14-6-3-1-2-5(4-6)13-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,13-17H,(H,18,19)

>  <InChiKey>
HQHXCCLCOQGSHY-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7

>  <Major_Isotope_Mass>
285.084852

>  <ALogP>
-0.4271

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03211

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 N -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNB`EaLH@cIIChdiNkT@P@@ !B|watnHb}uwvH?Hb}_`BH@hc|bGu~@@

>  <Molecule Name>
BTM03212

>  <Molecule Name 2>
BTM03212

>  <InChI>
InChI=1S/C6H7NO4S/c7-5-2-1-3-6(4-5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

>  <InChiKey>
IWAJNGNXXQKWON-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC(N)=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H7NO4S

>  <Major_Isotope_Mass>
189.009579

>  <ALogP>
0.678

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03212

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvD@DBTf^UaUj@H@@ !B_`BH?M_|bGvH@gx?bKvH_Xc|_c|

>  <Molecule Name>
BTM03213

>  <Molecule Name 2>
BTM03213

>  <InChI>
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)

>  <InChiKey>
QLNWXBAGRTUKKI-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=CC(NC(=O)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO2

>  <Major_Isotope_Mass>
151.063329

>  <ALogP>
1.0414

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03213

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2

>  <Precursor_InChIKey>
CWLKGDAVCFYWJK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
109.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 O 6.4951 4.5 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 O 6.4951 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 O 10.3923 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 O 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 C -3.8971 -3.0 0.0 0
M  V30 24 C -5.1961 -2.25 0.0 0
M  V30 25 C -4.6471 -4.299 0.0 0
M  V30 26 C -3.1471 -4.299 0.0 0
M  V30 27 C -6.4951 -3.0 0.0 0
M  V30 28 C -5.7451 -4.299 0.0 0
M  V30 29 C -7.7942 -3.75 0.0 0
M  V30 30 C -7.2452 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 9 11
M  V30 31 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@H@@HIrVk^rJZIQSI[IQIYRHrBTVkUUUUT@EUUP@@ !BOR`__`HhHG{]jOsHGwzBrBA~wZ`}JHHW@b``_hHWHGy|R@HWXOx@w`HWHK{|yze`tLh`ohHhR^?PyP

>  <Molecule Name>
BTM03214

>  <Molecule Name 2>
BTM03214

>  <InChI>
InChI=1S/C22H34O8/c1-21(2,3)12-22(4,5)13-6-8-14(9-7-13)28-10-11-29-20-17(25)15(23)16(24)18(30-20)19(26)27/h6-9,15-18,20,23-25H,10-12H2,1-5H3,(H,26,27)

>  <InChiKey>
KQIXWOSVRPUXOZ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)C(C)(CC(C)(C)C)C)OCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34O8

>  <Major_Isotope_Mass>
426.225368

>  <ALogP>
2.4003

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03214

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)C(C)(CC(C)(C)C)C)OCCO

>  <Precursor_InChI>
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

>  <Precursor_InChIKey>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.2452 -1.299 0.0 0
M  V30 3 O 5.7452 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C -2.598 -2.25 0.0 0
M  V30 15 C -3.8971 -3.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -4.6471 -4.299 0.0 0
M  V30 18 C -3.1471 -4.299 0.0 0
M  V30 19 C -6.4952 -3.0 0.0 0
M  V30 20 C -5.7452 -4.299 0.0 0
M  V30 21 C -7.7942 -3.75 0.0 0
M  V30 22 C -7.2452 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAR@HHpS`@cIICdeDeeHcHZruU@AUUP@@ !B\wbt~E_]rKvW_E_]ewqWwPE?UpJWWS\CU?qWOU^BmKms^u\}oe~UdA|i

>  <Molecule Name>
BTM03215

>  <Molecule Name 2>
BTM03215

>  <InChI>
InChI=1S/C16H26O5S/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)20-10-11-21-22(17,18)19/h6-9H,10-12H2,1-5H3,(H,17,18,19)

>  <InChiKey>
PQOBBMHTPLNVQU-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)C(C)(CC(C)(C)C)C)OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26O5S

>  <Major_Isotope_Mass>
330.150095

>  <ALogP>
3.9962

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03215

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)C(C)(CC(C)(C)C)C)OCCO

>  <Precursor_InChI>
InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

>  <Precursor_InChIKey>
JYCQQPHGFMYQCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 43.3012 -0.4999 0.0 0
M  V30 2 C 42.4352 0.0 0.0 0
M  V30 3 O 42.4352 1.0 0.0 0
M  V30 4 C 41.5692 -0.4999 0.0 0
M  V30 5 O 40.7031 0.0 0.0 0
M  V30 6 C 41.5692 -1.5 0.0 0
M  V30 7 C 39.8371 -0.5 0.0 0
M  V30 8 O 42.4352 -2.0 0.0 0
M  V30 9 C 40.7031 -1.9999 0.0 0
M  V30 10 O 38.9711 0.0 0.0 0
M  V30 11 C 39.8371 -1.4999 0.0 0
M  V30 12 O 40.7031 -2.9999 0.0 0
M  V30 13 C 38.1051 -0.5 0.0 0
M  V30 14 O 38.9711 -1.9999 0.0 0
M  V30 15 C 37.239 0.0 0.0 0
M  V30 16 O 36.373 -0.5 0.0 0
M  V30 17 C 35.507 0.0 0.0 0
M  V30 18 C 34.641 -0.5 0.0 0
M  V30 19 O 33.7749 0.0 0.0 0
M  V30 20 C 32.9089 -0.5 0.0 0
M  V30 21 C 32.0429 0.0 0.0 0
M  V30 22 O 31.1769 -0.5 0.0 0
M  V30 23 C 30.3108 0.0 0.0 0
M  V30 24 C 29.4448 -0.5 0.0 0
M  V30 25 O 28.5788 0.0 0.0 0
M  V30 26 C 27.7128 -0.5 0.0 0
M  V30 27 C 26.8467 0.0 0.0 0
M  V30 28 O 25.9807 -0.5 0.0 0
M  V30 29 C 25.1147 0.0 0.0 0
M  V30 30 C 24.2487 -0.5 0.0 0
M  V30 31 O 23.3826 0.0 0.0 0
M  V30 32 C 22.5166 -0.5 0.0 0
M  V30 33 C 21.6506 0.0 0.0 0
M  V30 34 O 20.7846 -0.5 0.0 0
M  V30 35 C 19.9185 0.0 0.0 0
M  V30 36 C 19.0525 -0.5 0.0 0
M  V30 37 O 18.1865 0.0 0.0 0
M  V30 38 C 17.3205 -0.5 0.0 0
M  V30 39 C 16.4544 0.0 0.0 0
M  V30 40 O 15.5884 -0.5 0.0 0
M  V30 41 C 14.7224 0.0 0.0 0
M  V30 42 O 14.7224 1.0 0.0 0
M  V30 43 C 13.8564 -0.5 0.0 0
M  V30 44 C 12.9903 0.0 0.0 0
M  V30 45 C 12.1243 -0.5 0.0 0
M  V30 46 C 11.2583 0.0 0.0 0
M  V30 47 C 10.3923 -0.5 0.0 0
M  V30 48 C 9.5262 0.0 0.0 0
M  V30 49 C 8.6602 -0.5 0.0 0
M  V30 50 C 7.7942 0.0 0.0 0
M  V30 51 C 6.9282 -0.5 0.0 0
M  V30 52 C 6.0621 0.0 0.0 0
M  V30 53 C 5.1961 -0.5 0.0 0
M  V30 54 C 4.3301 0.0 0.0 0
M  V30 55 C 3.4641 -0.5 0.0 0
M  V30 56 C 2.598 0.0 0.0 0
M  V30 57 C 1.732 -0.5 0.0 0
M  V30 58 C 0.866 0.0 0.0 0
M  V30 59 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 58 59
M  V30 59 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em}pH`@@DBNIMKODjamghR^YTfyYm_UUUUUUUUVuUUUUQEFjjjjjjjjjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~O}]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03216

>  <Molecule Name 2>
BTM03216

>  <InChI>
InChI=1S/C42H80O17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(43)57-34-32-55-30-28-53-26-24-51-22-20-49-18-19-50-21-23-52-25-27-54-29-31-56-33-35-58-42-39(46)37(44)38(45)40(59-42)41(47)48/h37-40,42,44-46H,2-35H2,1H3,(H,47,48)

>  <InChiKey>
QFTGNQRYPIEWEM-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H80O17

>  <Major_Isotope_Mass>
856.539551

>  <ALogP>
-7.454

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03216

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPHIURAKMYNURA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3

>  <Precursor_InChIKey>
XPHIURAKMYNURA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
680.5074

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 39.8371 -0.5 0.0 0
M  V30 2 O 39.3371 -1.366 0.0 0
M  V30 3 O 40.3371 0.366 0.0 0
M  V30 4 O 38.9711 0.0 0.0 0
M  V30 5 O 40.7031 -0.9999 0.0 0
M  V30 6 C 38.1051 -0.5 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 36.373 -0.5 0.0 0
M  V30 9 C 35.507 0.0 0.0 0
M  V30 10 C 34.641 -0.5 0.0 0
M  V30 11 O 33.7749 0.0 0.0 0
M  V30 12 C 32.9089 -0.5 0.0 0
M  V30 13 C 32.0429 0.0 0.0 0
M  V30 14 O 31.1769 -0.5 0.0 0
M  V30 15 C 30.3108 0.0 0.0 0
M  V30 16 C 29.4448 -0.5 0.0 0
M  V30 17 O 28.5788 0.0 0.0 0
M  V30 18 C 27.7128 -0.5 0.0 0
M  V30 19 C 26.8467 0.0 0.0 0
M  V30 20 O 25.9807 -0.5 0.0 0
M  V30 21 C 25.1147 0.0 0.0 0
M  V30 22 C 24.2487 -0.5 0.0 0
M  V30 23 O 23.3826 0.0 0.0 0
M  V30 24 C 22.5166 -0.5 0.0 0
M  V30 25 C 21.6506 0.0 0.0 0
M  V30 26 O 20.7846 -0.5 0.0 0
M  V30 27 C 19.9185 0.0 0.0 0
M  V30 28 C 19.0525 -0.5 0.0 0
M  V30 29 O 18.1865 0.0 0.0 0
M  V30 30 C 17.3205 -0.5 0.0 0
M  V30 31 C 16.4544 0.0 0.0 0
M  V30 32 O 15.5884 -0.5 0.0 0
M  V30 33 C 14.7224 0.0 0.0 0
M  V30 34 O 14.7224 1.0 0.0 0
M  V30 35 C 13.8564 -0.5 0.0 0
M  V30 36 C 12.9903 0.0 0.0 0
M  V30 37 C 12.1243 -0.5 0.0 0
M  V30 38 C 11.2583 0.0 0.0 0
M  V30 39 C 10.3923 -0.5 0.0 0
M  V30 40 C 9.5262 0.0 0.0 0
M  V30 41 C 8.6602 -0.5 0.0 0
M  V30 42 C 7.7942 0.0 0.0 0
M  V30 43 C 6.9282 -0.5 0.0 0
M  V30 44 C 6.0621 0.0 0.0 0
M  V30 45 C 5.1961 -0.5 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 3.4641 -0.5 0.0 0
M  V30 48 C 2.598 0.0 0.0 0
M  V30 49 C 1.732 -0.5 0.0 0
M  V30 50 C 0.866 0.0 0.0 0
M  V30 51 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eltpGH@HDLBNEK@lficohP@cIICdddddddddddddeLdddddddejjjjjjjjjjZjjjjj@@@ !BmGos^}_|bOsW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?Gx@uwwW?M]}u?sW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM03217

>  <Molecule Name 2>
BTM03217

>  <InChI>
InChI=1S/C36H72O14S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(37)49-34-32-47-30-28-45-26-24-43-22-20-41-18-19-42-21-23-44-25-27-46-29-31-48-33-35-50-51(38,39)40/h2-35H2,1H3,(H,38,39,40)

>  <InChiKey>
FIJHOTLXEDXCRE-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H72O14S

>  <Major_Isotope_Mass>
760.464278

>  <ALogP>
-5.8581

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03217

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPHIURAKMYNURA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C36H72O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-36(38)47-35-34-46-33-32-45-31-30-44-29-28-43-27-26-42-25-24-41-23-22-40-21-20-39-19-18-37/h37H,2-35H2,1H3

>  <Precursor_InChIKey>
XPHIURAKMYNURA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
680.5074

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 14.7224 1.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.9282 -1.4999 0.0 0
M  V30 32 C 6.0621 -2.0 0.0 0
M  V30 33 C 6.0621 -3.0 0.0 0
M  V30 34 C 5.1961 -3.5 0.0 0
M  V30 35 C 5.1961 -4.5 0.0 0
M  V30 36 C 4.3301 -5.0 0.0 0
M  V30 37 C 4.3301 -6.0 0.0 0
M  V30 38 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPE@@@DBNIMKODbdfyYm_UVuUUUUQEFjjjjjijjijjj@`NP !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwOWx?Msu~Os\}_c|wOWx?Mst

>  <Molecule Name>
BTM03218

>  <Molecule Name 2>
BTM03218

>  <InChI>
InChI=1S/C28H50O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)36-20-18-35-19-21-37-28-25(32)23(30)24(31)26(38-28)27(33)34/h9-10,23-26,28,30-32H,2-8,11-21H2,1H3,(H,33,34)/b10-9-

>  <InChiKey>
LGJGKFHNXFYNPL-KTKRTIGZSA-N

>  <SMILES>
C(=O)(OCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCC/C=C\CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H50O10

>  <Major_Isotope_Mass>
546.340398

>  <ALogP>
-4.4067

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03218

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHDVPEOLXYBNJY-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(=O)(OCCOCCO)CCCCCCC/C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-

>  <Precursor_InChIKey>
PHDVPEOLXYBNJY-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
370.3083

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 O 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.9282 -1.4999 0.0 0
M  V30 24 C 6.0621 -2.0 0.0 0
M  V30 25 C 6.0621 -3.0 0.0 0
M  V30 26 C 5.1961 -3.5 0.0 0
M  V30 27 C 5.1961 -4.5 0.0 0
M  V30 28 C 4.3301 -5.0 0.0 0
M  V30 29 C 4.3301 -6.0 0.0 0
M  V30 30 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwAr@HHpSbc@BLddNRRRfRRRRRRRRuUUMUUMUU@`U@ !B|wbt^M]}bGwW@m]}u?sW_]\BuwwW@gx@uwwW?M]}u?sW_]_|uwwW?M]}_c?W_Wx?uwu~O}]}_c?W_P

>  <Molecule Name>
BTM03219

>  <Molecule Name 2>
BTM03219

>  <InChI>
InChI=1S/C22H42O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)28-20-18-27-19-21-29-30(24,25)26/h9-10H,2-8,11-21H2,1H3,(H,24,25,26)/b10-9-

>  <InChiKey>
IAWIMQKMMYVOOV-KTKRTIGZSA-N

>  <SMILES>
C(=O)(OCCOCCOS(O)(=O)=O)CCCCCCC/C=C\CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H42O7S

>  <Major_Isotope_Mass>
450.265125

>  <ALogP>
-2.8108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03219

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHDVPEOLXYBNJY-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(=O)(OCCOCCO)CCCCCCC/C=C\CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-

>  <Precursor_InChIKey>
PHDVPEOLXYBNJY-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
370.3083

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 3.75 0.0 0
M  V30 2 N 5.1961 2.2499 0.0 0 CHG=1
M  V30 3 O 3.8971 1.5 0.0 0 CHG=-1
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 N 5.1961 -0.75 0.0 0
M  V30 8 C 7.7942 -0.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 2.25 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 10.3923 3.75 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 O -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 O 1.299 -3.0 0.0 0
M  V30 21 C -1.299 -2.9999 0.0 0
M  V30 22 C -3.8971 0.0 0.0 0
M  V30 23 C -2.598 -2.2499 0.0 0
M  V30 24 O -1.299 -4.4999 0.0 0
M  V30 25 O -3.8971 1.5 0.0 0
M  V30 26 O -5.1961 -0.7499 0.0 0
M  V30 27 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 9 11
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPhBHL@cS`yzNZxRcdfyeUwYYmdRbmZBBJjjjih`@@ !BB@I~@Hb}_c|H@c\}BKtHo]]|B@HH@c\}bKwW_C\}?g?W@c^}_`Bw_Wx?upHw@`b}M{twoP

>  <Molecule Name>
BTM03220

>  <Molecule Name 2>
BTM03220

>  <InChI>
InChI=1S/C15H20N2O10/c1-25-7-2-3-8(9(6-7)17(23)24)16-4-5-26-15-12(20)10(18)11(19)13(27-15)14(21)22/h2-3,6,10-13,15-16,18-20H,4-5H2,1H3,(H,21,22)

>  <InChiKey>
LZKQXAQDEAXNAI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(NCCOC2OC(C(O)=O)C(C(C2O)O)O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O10

>  <Major_Isotope_Mass>
388.111795

>  <ALogP>
0.2842

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03220

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCBLXRCPLCDWCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c1-15-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3

>  <Precursor_InChIKey>
WCBLXRCPLCDWCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 N -0.866 1.0 0.0 0 CHG=1
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 0.0 1.5 0.0 0
M  V30 16 O -1.732 1.5 0.0 0 CHG=-1
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyQrBNZ`cAG^b@HuOnrRPyIQQJJjpUjjBAb`@@ !BmGos^}_|bOsWo]_|u{wW?M^}_`A~O}_|u?sWoXb}_`CW?M^}

>  <Molecule Name>
BTM03221

>  <Molecule Name 2>
BTM03221

>  <InChI>
InChI=1S/C9H12N2O7S/c1-17-7-2-3-8(9(6-7)11(12)13)10-4-5-18-19(14,15)16/h2-3,6,10H,4-5H2,1H3,(H,14,15,16)

>  <InChiKey>
OGSRVWUBQSPWNI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(NCCOS(O)(=O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O7S

>  <Major_Isotope_Mass>
292.036522

>  <ALogP>
1.8801

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03221

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCBLXRCPLCDWCS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(NCCO)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H12N2O4/c1-15-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2-3,6,10,12H,4-5H2,1H3

>  <Precursor_InChIKey>
WCBLXRCPLCDWCS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0797

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 O 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 N 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 O 14.2894 1.5 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXI@@D`DBNIMKOBdfyYm_UVuUUQEFjjjjjijjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03222

>  <Molecule Name 2>
BTM03222

>  <InChI>
InChI=1S/C22H41NO9/c1-2-3-4-5-6-7-8-9-10-11-16(24)23-12-13-30-14-15-31-22-19(27)17(25)18(26)20(32-22)21(28)29/h17-20,22,25-27H,2-15H2,1H3,(H,23,24)(H,28,29)

>  <InChiKey>
SCQWBILSAYGWGJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCC)NCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H41NO9

>  <Major_Isotope_Mass>
463.278132

>  <ALogP>
-5.3534

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03222

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIFSGJHNINUHSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CCCCCCCCCCC)NCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(19)17-12-14-20-15-13-18/h18H,2-15H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
SIFSGJHNINUHSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.246

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 12.9903 0.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 N 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 O 9.5262 1.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}`r@EPQ`gC@BLddNRRRfRRRRRuUUMUUU@@@ !Bu@^KA?A|mwsp__A||Owp_OA}|Gsp?Wy?|Gsp__A||Owp_OC}|Gsp?_A||Owp_@

>  <Molecule Name>
BTM03223

>  <Molecule Name 2>
BTM03223

>  <InChI>
InChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-8-9-10-11-16(18)17-12-13-22-14-15-23-24(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)

>  <InChiKey>
XMEZEPZQITUNJP-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCC)NCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H33NO6S

>  <Major_Isotope_Mass>
367.202859

>  <ALogP>
-3.7575

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03223

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIFSGJHNINUHSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CCCCCCCCCCC)NCCOCCO

>  <Precursor_InChI>
InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(19)17-12-14-20-15-13-18/h18H,2-15H2,1H3,(H,17,19)

>  <Precursor_InChIKey>
SIFSGJHNINUHSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.246

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 38.9711 2.9999 0.0 0
M  V30 2 C 38.1051 2.5 0.0 0
M  V30 3 O 37.239 3.0 0.0 0
M  V30 4 C 38.1051 1.4999 0.0 0
M  V30 5 O 37.239 1.0 0.0 0
M  V30 6 C 38.9711 0.9999 0.0 0
M  V30 7 C 37.239 0.0 0.0 0
M  V30 8 O 39.8371 1.4999 0.0 0
M  V30 9 C 38.9711 0.0 0.0 0
M  V30 10 O 36.373 -0.5 0.0 0
M  V30 11 C 38.1051 -0.4999 0.0 0
M  V30 12 O 39.8371 -0.5 0.0 0
M  V30 13 C 35.507 0.0 0.0 0
M  V30 14 O 38.1051 -1.5 0.0 0
M  V30 15 C 34.641 -0.5 0.0 0
M  V30 16 O 33.7749 0.0 0.0 0
M  V30 17 C 32.9089 -0.5 0.0 0
M  V30 18 C 32.0429 0.0 0.0 0
M  V30 19 O 31.1769 -0.5 0.0 0
M  V30 20 C 30.3108 0.0 0.0 0
M  V30 21 C 29.4448 -0.5 0.0 0
M  V30 22 O 28.5788 0.0 0.0 0
M  V30 23 C 27.7128 -0.5 0.0 0
M  V30 24 C 26.8467 0.0 0.0 0
M  V30 25 O 25.9807 -0.5 0.0 0
M  V30 26 C 25.1147 0.0 0.0 0
M  V30 27 C 24.2487 -0.5 0.0 0
M  V30 28 O 23.3826 0.0 0.0 0
M  V30 29 C 22.5166 -0.5 0.0 0
M  V30 30 C 21.6506 0.0 0.0 0
M  V30 31 O 20.7846 -0.5 0.0 0
M  V30 32 C 19.9185 0.0 0.0 0
M  V30 33 C 19.0525 -0.5 0.0 0
M  V30 34 O 18.1865 0.0 0.0 0
M  V30 35 C 17.3205 -0.5 0.0 0
M  V30 36 C 16.4544 0.0 0.0 0
M  V30 37 O 15.5884 -0.5 0.0 0
M  V30 38 C 14.7224 0.0 0.0 0
M  V30 39 O 14.7224 1.0 0.0 0
M  V30 40 C 13.8564 -0.5 0.0 0
M  V30 41 C 12.9903 0.0 0.0 0
M  V30 42 C 12.1243 -0.5 0.0 0
M  V30 43 C 11.2583 0.0 0.0 0
M  V30 44 C 10.3923 -0.5 0.0 0
M  V30 45 C 9.5262 0.0 0.0 0
M  V30 46 C 8.6602 -0.5 0.0 0
M  V30 47 C 7.7942 0.0 0.0 0
M  V30 48 C 6.9282 -0.5 0.0 0
M  V30 49 C 6.0621 0.0 0.0 0
M  V30 50 C 5.1961 -0.5 0.0 0
M  V30 51 C 4.3301 0.0 0.0 0
M  V30 52 C 3.4641 -0.5 0.0 0
M  V30 53 C 2.598 0.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0
M  V30 55 C 0.866 0.0 0.0 0
M  V30 56 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 54 55
M  V30 55 1 55 56
M  V30 56 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaqp@`@@DBNIMKODjamghRVTfyYm_UUUUUUUVuUUUUQEFjjjjjjjjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03224

>  <Molecule Name 2>
BTM03224

>  <InChI>
InChI=1S/C40H76O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(41)54-32-30-52-28-26-50-24-22-48-20-18-47-19-21-49-23-25-51-27-29-53-31-33-55-40-37(44)35(42)36(43)38(56-40)39(45)46/h35-38,40,42-44H,2-33H2,1H3,(H,45,46)

>  <InChiKey>
BCYABCCFQATISE-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H76O16

>  <Major_Isotope_Mass>
812.513336

>  <ALogP>
-7.3231

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03224

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOKBFXZQXUZAMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(36)44-33-32-43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-35/h35H,2-33H2,1H3

>  <Precursor_InChIKey>
MOKBFXZQXUZAMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
636.4812

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 37.239 0.0 0.0 0
M  V30 2 O 37.739 -0.866 0.0 0
M  V30 3 O 36.739 0.866 0.0 0
M  V30 4 O 36.373 -0.5 0.0 0
M  V30 5 O 38.1051 0.4999 0.0 0
M  V30 6 C 35.507 0.0 0.0 0
M  V30 7 C 34.641 -0.5 0.0 0
M  V30 8 O 33.7749 0.0 0.0 0
M  V30 9 C 32.9089 -0.5 0.0 0
M  V30 10 C 32.0429 0.0 0.0 0
M  V30 11 O 31.1769 -0.5 0.0 0
M  V30 12 C 30.3108 0.0 0.0 0
M  V30 13 C 29.4448 -0.5 0.0 0
M  V30 14 O 28.5788 0.0 0.0 0
M  V30 15 C 27.7128 -0.5 0.0 0
M  V30 16 C 26.8467 0.0 0.0 0
M  V30 17 O 25.9807 -0.5 0.0 0
M  V30 18 C 25.1147 0.0 0.0 0
M  V30 19 C 24.2487 -0.5 0.0 0
M  V30 20 O 23.3826 0.0 0.0 0
M  V30 21 C 22.5166 -0.5 0.0 0
M  V30 22 C 21.6506 0.0 0.0 0
M  V30 23 O 20.7846 -0.5 0.0 0
M  V30 24 C 19.9185 0.0 0.0 0
M  V30 25 C 19.0525 -0.5 0.0 0
M  V30 26 O 18.1865 0.0 0.0 0
M  V30 27 C 17.3205 -0.5 0.0 0
M  V30 28 C 16.4544 0.0 0.0 0
M  V30 29 O 15.5884 -0.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 14.7224 1.0 0.0 0
M  V30 32 C 13.8564 -0.5 0.0 0
M  V30 33 C 12.9903 0.0 0.0 0
M  V30 34 C 12.1243 -0.5 0.0 0
M  V30 35 C 11.2583 0.0 0.0 0
M  V30 36 C 10.3923 -0.5 0.0 0
M  V30 37 C 9.5262 0.0 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 6.9282 -0.5 0.0 0
M  V30 41 C 6.0621 0.0 0.0 0
M  V30 42 C 5.1961 -0.5 0.0 0
M  V30 43 C 4.3301 0.0 0.0 0
M  V30 44 C 3.4641 -0.5 0.0 0
M  V30 45 C 2.598 0.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PKH@HDLBNEK@lficg`@cIICddddddddddddiddddddddmUUUUUUUUSUUUUUP@@ !B|wbt^M]}bGwW?M]}upKW_]_|uwwW@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW@m]}upKW_]\BuwwW@gx@uwwW?M]}u?sW_]\BuwwW?M]}upKW_]\BuwwW@m]}upKW_P

>  <Molecule Name>
BTM03225

>  <Molecule Name 2>
BTM03225

>  <InChI>
InChI=1S/C34H68O13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(35)46-32-30-44-28-26-42-24-22-40-20-18-39-19-21-41-23-25-43-27-29-45-31-33-47-48(36,37)38/h2-33H2,1H3,(H,36,37,38)

>  <InChiKey>
QQGGUTZZVDMLQD-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H68O13S

>  <Major_Isotope_Mass>
716.438063

>  <ALogP>
-5.7272

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03225

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOKBFXZQXUZAMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)CCCCCCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C34H68O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(36)44-33-32-43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-35/h35H,2-33H2,1H3

>  <Precursor_InChIKey>
MOKBFXZQXUZAMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
636.4812

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -5.25 0.0 0
M  V30 2 C 24.6817 -4.5 0.0 0
M  V30 3 O 23.3827 -5.25 0.0 0
M  V30 4 C 24.6817 -3.0 0.0 0
M  V30 5 O 23.3827 -2.25 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3827 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 O 27.2798 0.0 0.0 0
M  V30 13 N 20.7846 -0.75 0.0 0 CHG=1
M  V30 14 O 24.6817 1.5 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 20.0346 -2.049 0.0 0
M  V30 17 C 21.5346 -2.049 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8875 0.0 0.0 0
M  V30 20 N 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 O 14.2894 1.5 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXTA@HCL`DBNIMKJcIrJZIQSIZSEISIIIIHQQjjjjjjfjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO_NxMKcW_C\}uwpwOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM03226

>  <Molecule Name 2>
BTM03226

>  <InChI>
InChI=1S/C23H44N2O8/c1-4-5-6-7-8-9-10-11-12-14-17(26)24-15-13-16-25(2,3)33-23-20(29)18(27)19(28)21(32-23)22(30)31/h18-21,23,27-29H,4-16H2,1-3H3,(H-,24,26,30,31)/p+1

>  <InChiKey>
VDOLWJHAMBBTAC-UHFFFAOYSA-O

>  <SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H45N2O8

>  <Major_Isotope_Mass>
477.317591

>  <ALogP>
-6.7498

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03226

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNGWKQJZIUZUPR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

>  <Precursor_InChI>
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)

>  <Precursor_InChIKey>
JNGWKQJZIUZUPR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2776

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -6.7499 0.0 0
M  V30 2 C 0.0 -5.2499 0.0 0
M  V30 3 O -1.299 -4.4999 0.0 0
M  V30 4 C 1.299 -4.5 0.0 0
M  V30 5 O 1.299 -3.0 0.0 0
M  V30 6 C 2.598 -5.25 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 O 2.598 -6.75 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 O 5.1961 -5.25 0.0 0
M  V30 13 O 5.1961 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 2.598 2.25 0.0 0
M  V30 22 C -1.299 0.0 0.0 0
M  V30 23 C 0.0 -2.25 0.0 0
M  V30 24 C 5.1961 3.75 0.0 0
M  V30 25 C 2.598 3.75 0.0 0
M  V30 26 C -2.598 -0.7499 0.0 0
M  V30 27 C -1.299 -2.9999 0.0 0
M  V30 28 C 3.8971 4.5 0.0 0
M  V30 29 C -2.598 -2.2499 0.0 0
M  V30 30 C 3.8971 6.0 0.0 0
M  V30 31 C 5.1961 6.75 0.0 0
M  V30 32 C 2.598 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 9 10
M  V30 33 1 25 28
M  V30 34 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPA@@@DBNMCOHlbfbTTrTLTttRRVv`d`vrqsUUUULp@@AU@@@@ !Bu{wW@gx?bGwWoWx?upI~O}^}bKwWoWx?b@I~Oxb}_`CWoXb}JDHw@hc|_c~^PIy@bKvHoS\B_c}~@H`BupH

>  <Molecule Name>
BTM03227

>  <Molecule Name 2>
BTM03227

>  <InChI>
InChI=1S/C24H26O8/c1-12(2)13-8-10-15(11-9-13)18(26)16(17(25)14-6-4-3-5-7-14)22-20(28)19(27)21(29)23(32-22)24(30)31/h3-12,16,19-23,27-29H,1-2H3,(H,30,31)

>  <InChiKey>
SBEGASWNRFMYDZ-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=C(C=C1)C(C)C)C(C(=O)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26O8

>  <Major_Isotope_Mass>
442.162768

>  <ALogP>
1.2589

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03227

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LALVCWMSKLEQMK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=C(C=C1)C(C)C)CC(=O)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3

>  <Precursor_InChIKey>
LALVCWMSKLEQMK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1306

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 4.5 0.0 0
M  V30 2 C 31.1769 3.75 0.0 0
M  V30 3 O 29.8779 4.5 0.0 0
M  V30 4 C 31.1769 2.25 0.0 0
M  V30 5 O 29.8779 1.5 0.0 0
M  V30 6 C 32.4759 1.5 0.0 0
M  V30 7 C 29.8779 0.0 0.0 0
M  V30 8 O 33.775 2.25 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 N 28.5788 -0.75 0.0 0 CHG=1
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 33.775 -0.75 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 C 27.8288 -2.049 0.0 0
M  V30 15 C 29.3288 -2.049 0.0 0
M  V30 16 O 31.1769 -2.25 0.0 0
M  V30 17 C 25.9807 -0.75 0.0 0
M  V30 18 C 24.6817 0.0 0.0 0
M  V30 19 N 23.3827 -0.75 0.0 0
M  V30 20 C 22.0836 0.0 0.0 0
M  V30 21 O 22.0836 1.5 0.0 0
M  V30 22 C 20.7846 -0.75 0.0 0
M  V30 23 C 19.4855 0.0 0.0 0
M  V30 24 C 18.1865 -0.75 0.0 0
M  V30 25 C 16.8875 0.0 0.0 0
M  V30 26 C 15.5884 -0.75 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 11.6913 0.0 0.0 0
M  V30 30 C 10.3923 -0.75 0.0 0
M  V30 31 C 9.0932 0.0 0.0 0
M  V30 32 C 7.7942 -0.75 0.0 0
M  V30 33 C 6.4951 0.0 0.0 0
M  V30 34 C 5.1961 -0.75 0.0 0
M  V30 35 C 3.8971 0.0 0.0 0
M  V30 36 C 2.598 -0.75 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVTN@HID`DBNMOBiIrJZIQSJQZiJYIIIIIIIBJMUUUUUSUUUUUT@@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW@hb}|wbt^Gx@b@JHoX`BbKu~Ox`BbKvH@hb}b@JHoX`BbKvH@hb}b@JHoX`BbKvH@hb}b@H

>  <Molecule Name>
BTM03228

>  <Molecule Name 2>
BTM03228

>  <InChI>
InChI=1S/C29H56N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(32)30-21-19-22-31(2,3)28-26(35)24(33)25(34)27(38-28)29(36)37/h24-28,33-35H,4-22H2,1-3H3,(H-,30,32,36,37)/p+1

>  <InChiKey>
CVGZDDLGSDBUEE-UHFFFAOYSA-O

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCCCC)NCCC[N+](C)(C)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H57N2O7

>  <Major_Isotope_Mass>
545.416577

>  <ALogP>
-8.3237

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03228

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWVIUVHFPSALDO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CCCCCCCCCCCCCCCCC)NCCCN(C)C

>  <Precursor_InChI>
InChI=1S/C23H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h4-22H2,1-3H3,(H,24,26)

>  <Precursor_InChIKey>
WWVIUVHFPSALDO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.3766

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 2.598 0.9999 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 4.3301 0.9999 0.0 0
M  V30 22 O 3.4641 2.4999 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}`h@O@PSdmVKUjS\lvolkHeMUUUUUST@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|_`@wO]]|uwq~@C\}Mst

>  <Molecule Name>
BTM03229

>  <Molecule Name 2>
BTM03229

>  <InChI>
InChI=1S/C12H21NO10/c14-3-1-13(5-6(15)16)2-4-22-12-9(19)7(17)8(18)10(23-12)11(20)21/h7-10,12,14,17-19H,1-5H2,(H,15,16)(H,20,21)

>  <InChiKey>
YKQJPESWXIMPGV-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CCO)CCOC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO10

>  <Major_Isotope_Mass>
339.116546

>  <ALogP>
-2.9473

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03229

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

>  <Precursor_InChIKey>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0844

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 O 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 8.6602 1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 3.4641 1.4999 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 3.4641 2.4999 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}`h@@`PSdmV]UnQSQJJYKPjIIBTuUUUMUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwOWx@uwsW_C\}Mst

>  <Molecule Name>
BTM03230

>  <Molecule Name 2>
BTM03230

>  <InChI>
InChI=1S/C12H21NO10/c14-3-1-13(2-4-15)5-6(16)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h7-10,12,14-15,17-19H,1-5H2,(H,20,21)

>  <InChiKey>
BGDZLPAXAUSUJL-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CCO)CCO)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO10

>  <Major_Isotope_Mass>
339.116546

>  <ALogP>
-3.1048

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03230

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

>  <Precursor_InChIKey>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0844

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -3.9999 0.0 0
M  V30 2 C 4.3301 -2.9999 0.0 0
M  V30 3 O 5.1961 -2.4999 0.0 0
M  V30 4 C 3.4641 -2.5 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -3.0 0.0 0
M  V30 7 C 2.598 -1.0 0.0 0
M  V30 8 O 2.598 -4.0 0.0 0
M  V30 9 C 1.732 -2.4999 0.0 0
M  V30 10 N 2.598 0.0 0.0 0 CHG=1
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 0.866 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 -1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 5.1961 -0.5 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 O 3.4641 2.5 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}`hDI@PSfoYKUliR[efvgWeDijjjjjij`@@ !B_c~Ho]]}u?q~O}^}bGwWo]_|_c}~OyTo_`A_Em]}WrgW?ITP|wbUKwx@WqX

>  <Molecule Name>
BTM03231

>  <Molecule Name 2>
BTM03231

>  <InChI>
InChI=1S/C12H21NO10/c14-3-1-13(2-4-15,5-6(16)17)11-9(20)7(18)8(19)10(23-11)12(21)22/h7-11,14-15,18-20H,1-5H2,(H-,16,17,21,22)/p+1

>  <InChiKey>
NIMZVXGATGTBQN-UHFFFAOYSA-O

>  <SMILES>
C(=O)(C[N+](CCO)(CCO)C1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22NO10

>  <Major_Isotope_Mass>
340.124371

>  <ALogP>
-4.7106

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03231

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

>  <Precursor_InChIKey>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0844

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 4.3301 0.9999 0.0 0
M  V30 14 O 3.4641 2.4999 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^N`NaLH{\@cIICdhdhejjjZ@@ !B|wbt^M]}bGwW@m]}upKW_Wx@upKW@m]}_`A~@@

>  <Molecule Name>
BTM03232

>  <Molecule Name 2>
BTM03232

>  <InChI>
InChI=1S/C6H13NO7S/c8-3-1-7(5-6(9)10)2-4-14-15(11,12)13/h8H,1-5H2,(H,9,10)(H,11,12,13)

>  <InChiKey>
TUOYYAXVQYZHQB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CCO)CCOS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H13NO7S

>  <Major_Isotope_Mass>
243.041273

>  <ALogP>
-1.3514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03232

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

>  <Precursor_InChIKey>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0844

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 O 10.3923 -2.25 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 N 7.7942 -0.75 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 O 6.4951 1.5 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 N 3.8971 0.0 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 5.1961 2.2499 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do]J@BDDZwR[VvUVjZjj@@ !B_g~w__A}|Gsp_Wy?|Gsp__A|_g?p?_A}|Gq~_p

>  <Molecule Name>
BTM03233

>  <Molecule Name 2>
BTM03233

>  <InChI>
InChI=1S/C8H16N2O5/c11-3-1-10(2-4-12)6-7(13)9-5-8(14)15/h11-12H,1-6H2,(H,9,13)(H,14,15)

>  <InChiKey>
GWYSZTFMRFDPHQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CN(CCO)CCO)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H16N2O5

>  <Major_Isotope_Mass>
220.105922

>  <ALogP>
-2.1392

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03233

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(CN(CCO)CCO)O

>  <Precursor_InChI>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

>  <Precursor_InChIKey>
FSVCELGFZIQNCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0844

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 N 18.1865 0.0 0.0 0
M  V30 17 C 18.1865 0.9999 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 19.0525 1.5 0.0 0
M  V30 20 C 16.4544 0.0 0.0 0
M  V30 21 O 19.9185 1.0 0.0 0
M  V30 22 O 19.0525 2.5 0.0 0
M  V30 23 N 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTE@@OF`DBNIMKBjalbfbTTrVrbRbJfRRRRRRRPbcUUUUUTuMUUUUUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|_`@wOPc|uwq~@Hb}MswW_Gx@MswW_C\}u?pwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03234

>  <Molecule Name 2>
BTM03234

>  <InChI>
InChI=1S/C30H56N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)31-18-19-32(22-24(34)35)20-21-41-30-27(38)25(36)26(37)28(42-30)29(39)40/h25-28,30,36-38H,2-22H2,1H3,(H,31,33)(H,34,35)(H,39,40)

>  <InChiKey>
JNNZGCKOZDBECI-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCN(CC(=O)O)CCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H56N2O10

>  <Major_Isotope_Mass>
604.393496

>  <ALogP>
-7.3557

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03234

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCN(CC(=O)O)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)

>  <Precursor_InChIKey>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3614

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 O 19.9185 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 N 18.1865 0.0 0.0 0
M  V30 18 C 18.1865 0.9999 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 C 19.0525 1.5 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 19.0525 2.5 0.0 0
M  V30 23 N 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTE@@@f`DBNIMKGJalbfbTTrVaTRRrfRRRRRRRPbcUUUTuUUMUUUUUP@@ !BU?r~@M^}?c}W?C^}o`@wOWx?U?qW_Ha}u{vH@gx?bGu~Oxc|u{vH_]_|b@JHoWx?b@JHoX`BbKvH@ha}bOrH_Xc|bGvH?Ha}bOrH_Xc|bGvH?@

>  <Molecule Name>
BTM03235

>  <Molecule Name 2>
BTM03235

>  <InChI>
InChI=1S/C30H56N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)31-18-19-32(20-21-33)22-24(35)41-30-27(38)25(36)26(37)28(42-30)29(39)40/h25-28,30,33,36-38H,2-22H2,1H3,(H,31,34)(H,39,40)

>  <InChiKey>
MMQQFDAMCMJMRE-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCN(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)CCO)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H56N2O10

>  <Major_Isotope_Mass>
604.393496

>  <ALogP>
-7.5132

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03235

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCN(CC(=O)O)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)

>  <Precursor_InChIKey>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3614

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 -6.0 0.0 0
M  V30 2 C 29.8778 -4.4999 0.0 0
M  V30 3 O 31.1769 -3.7499 0.0 0
M  V30 4 C 28.5788 -3.75 0.0 0
M  V30 5 O 28.5788 -2.25 0.0 0
M  V30 6 C 27.2798 -4.5 0.0 0
M  V30 7 C 27.2798 -1.4999 0.0 0
M  V30 8 O 27.2798 -6.0 0.0 0
M  V30 9 C 25.9807 -3.7499 0.0 0
M  V30 10 N 27.2798 0.0 0.0 0 CHG=1
M  V30 11 C 25.9807 -2.25 0.0 0
M  V30 12 O 24.6817 -4.4999 0.0 0
M  V30 13 C 28.5788 -0.75 0.0 0
M  V30 14 C 27.2798 1.4999 0.0 0
M  V30 15 C 25.9807 -0.75 0.0 0
M  V30 16 O 24.6817 -1.5 0.0 0
M  V30 17 C 29.8778 0.0 0.0 0
M  V30 18 C 28.5788 2.25 0.0 0
M  V30 19 C 24.6817 0.0 0.0 0
M  V30 20 O 31.1769 -0.75 0.0 0
M  V30 21 O 29.8778 1.4999 0.0 0
M  V30 22 O 28.5788 3.75 0.0 0
M  V30 23 N 23.3826 -0.75 0.0 0
M  V30 24 C 22.0836 0.0 0.0 0
M  V30 25 O 22.0836 1.5 0.0 0
M  V30 26 C 20.7846 -0.75 0.0 0
M  V30 27 C 19.4855 0.0 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8874 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 12.9903 -0.75 0.0 0
M  V30 33 C 11.6913 0.0 0.0 0
M  V30 34 C 10.3923 -0.75 0.0 0
M  V30 35 C 9.0932 0.0 0.0 0
M  V30 36 C 7.7942 -0.75 0.0 0
M  V30 37 C 6.4951 0.0 0.0 0
M  V30 38 C 5.1961 -0.75 0.0 0
M  V30 39 C 3.8971 0.0 0.0 0
M  V30 40 C 2.598 -0.75 0.0 0
M  V30 41 C 1.299 0.0 0.0 0
M  V30 42 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUTE@HIF`DBNMOLbjaiIrJZIQSJQYKQJjYIIIIIIIBJMUUUUUMTuUUUUU@@@ !BEi~{\yBU~GPVgyBUnwNPe_atEi|Vgq\@]OaHoYBUgrfUdD`Be\}s~I|VRKuH?Gz@RKuH?Db}ROqHoTc|RKuH?Db}R@IHoTc|RKuH?Db}ROqHoP

>  <Molecule Name>
BTM03236

>  <Molecule Name 2>
BTM03236

>  <InChI>
InChI=1S/C30H56N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)31-18-19-32(20-21-33,22-24(35)36)29-27(39)25(37)26(38)28(42-29)30(40)41/h25-29,33,37-39H,2-22H2,1H3,(H2-,31,34,35,36,40,41)/p+1

>  <InChiKey>
XIROMMYIZWOKCF-UHFFFAOYSA-O

>  <SMILES>
O=C(NCC[N+](CC(=O)O)(CCO)C1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H57N2O10

>  <Major_Isotope_Mass>
605.401321

>  <ALogP>
-9.119

>  <Lipinski_Violations>
4

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03236

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCN(CC(=O)O)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)

>  <Precursor_InChIKey>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3614

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 N 18.1865 0.0 0.0 0
M  V30 9 C 18.1865 0.9999 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 1.5 0.0 0
M  V30 12 C 16.4544 0.0 0.0 0
M  V30 13 O 19.9185 1.0 0.0 0
M  V30 14 O 19.0525 2.5 0.0 0
M  V30 15 N 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 14.7224 1.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXTNH@NGHDLBCK@`@cIICdhdhbiddddddddmUUSTuUUUUT@@@ !B|wbt^M]}bGwW?M]}upI~@M]}b@KW?Gx@bGwW_]\B_`CW_]_|uwwW@m]}u?sW_]\BuwwW?M]}upKW_]_|uwwW@m]}

>  <Molecule Name>
BTM03237

>  <Molecule Name 2>
BTM03237

>  <InChI>
InChI=1S/C24H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)25-18-19-26(22-24(28)29)20-21-33-34(30,31)32/h2-22H2,1H3,(H,25,27)(H,28,29)(H,30,31,32)

>  <InChiKey>
PVRSFWWDEMHZJZ-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCN(CC(=O)O)CCOS(O)(=O)=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H48N2O7S

>  <Major_Isotope_Mass>
508.318223

>  <ALogP>
-5.7598

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03237

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCN(CC(=O)O)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)

>  <Precursor_InChIKey>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3614

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 0.0 0.0 0
M  V30 2 C 33.7749 -0.75 0.0 0
M  V30 3 O 33.7749 -2.2499 0.0 0
M  V30 4 C 32.4759 0.0 0.0 0
M  V30 5 N 31.1769 -0.75 0.0 0
M  V30 6 C 29.8778 0.0 0.0 0
M  V30 7 O 29.8778 1.4999 0.0 0
M  V30 8 C 28.5788 -0.75 0.0 0
M  V30 9 N 27.2798 0.0 0.0 0
M  V30 10 C 27.2798 1.4999 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 C 28.5788 2.25 0.0 0
M  V30 13 C 24.6817 0.0 0.0 0
M  V30 14 O 28.5788 3.75 0.0 0
M  V30 15 N 23.3826 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 O 22.0836 1.5 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edX\J@@BAG@DFK@dfumeW[UUUUUZijjjZjjjjj@@@ !Bb@I~@Ha}_c~H_Xc|_c~H_Wx?b@KW_Xa}upJH@ha}_c~H?Ha}b@JH_Xc|bGvH@ha}b@JH_Xc|bGvH@ha}bOrH_X`B

>  <Molecule Name>
BTM03238

>  <Molecule Name 2>
BTM03238

>  <InChI>
InChI=1S/C26H51N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)27-18-19-29(20-21-30)23-25(32)28-22-26(33)34/h30H,2-23H2,1H3,(H,27,31)(H,28,32)(H,33,34)

>  <InChiKey>
UEJLGOIEYTWENV-UHFFFAOYSA-N

>  <SMILES>
O=C(NCCN(CC(=O)NCC(O)=O)CCO)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H51N3O5

>  <Major_Isotope_Mass>
485.382872

>  <ALogP>
-6.5476

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03238

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NCCN(CC(=O)O)CCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30/h27H,2-22H2,1H3,(H,25,28)(H,29,30)

>  <Precursor_InChIKey>
LNOVYKOGIVPBAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3614

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.7499 0.0 0
M  V30 2 C 16.8874 0.0 0.0 0
M  V30 3 O 16.8874 1.5 0.0 0
M  V30 4 C 15.5884 -0.7499 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.2499 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 O 16.8874 -2.9999 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 10.3923 -2.25 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 6.4951 -2.9999 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 O 5.1961 -2.2499 0.0 0
M  V30 23 C 6.4951 -4.5 0.0 0
M  V30 24 N 3.8971 0.0 0.0 0
M  V30 25 C 3.8971 1.5 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 5.1961 2.2499 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 6.4951 1.4999 0.0 0
M  V30 30 C 5.1961 3.75 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PTE@@@n`DBNIMKJcglbfbTTrVftRTQbRb`bcUUUUUUUUUU@@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}_c?WoXa}_c}~Oxa}u{vH_Wx?b@KWoXa}u?q~Ox`B_c|

>  <Molecule Name>
BTM03239

>  <Molecule Name 2>
BTM03239

>  <InChI>
InChI=1S/C20H40N2O10/c1-11(23)7-21(8-12(2)24)5-6-22(9-13(3)25)10-14(4)31-20-17(28)15(26)16(27)18(32-20)19(29)30/h11-18,20,23-28H,5-10H2,1-4H3,(H,29,30)

>  <InChiKey>
WORDVUOERQJMNX-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)N(CC(C)O)CCN(CC(C)O)CC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H40N2O10

>  <Major_Isotope_Mass>
468.268295

>  <ALogP>
-3.3863

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03239

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)N(CC(C)O)CCN(CC(C)O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

>  <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.2362

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -4.0 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 6.0621 -3.9999 0.0 0
M  V30 4 C 6.9282 -2.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 7.7942 -2.0 0.0 0
M  V30 7 C 6.0621 -1.0 0.0 0
M  V30 8 O 8.6602 -2.5 0.0 0
M  V30 9 C 7.7942 -1.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0 CHG=1
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 0.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 O 6.9282 1.4999 0.0 0
M  V30 21 C 5.1961 1.5 0.0 0
M  V30 22 O 4.3301 -2.9999 0.0 0
M  V30 23 C 3.4641 -1.4999 0.0 0
M  V30 24 N 2.598 0.0 0.0 0
M  V30 25 C 2.598 0.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 3.4641 1.4999 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 4.3301 0.9999 0.0 0
M  V30 30 C 3.4641 2.4999 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PTE@HIN`DBNMOLjcgiIrJZIQSJQYKQQNIJJBJMUUUUUUUUUT@@@ !B_`Mb^Vuy[Wi~@vuyXgem^Vuz_`M~@}gsr?Y~OFuybp]y[Vuzr?XVw\jS_wy~OFuzXgim^Wx|_`Mm^fIz[Wh

>  <Molecule Name>
BTM03240

>  <Molecule Name 2>
BTM03240

>  <InChI>
InChI=1S/C20H40N2O10/c1-11(23)7-21(8-12(2)24)5-6-22(9-13(3)25,10-14(4)26)19-17(29)15(27)16(28)18(32-19)20(30)31/h11-19,23-29H,5-10H2,1-4H3/p+1

>  <InChiKey>
GUUYOMGLYDKXRK-UHFFFAOYSA-O

>  <SMILES>
C(C(C)O)N(CC(C)O)CC[N+](CC(C)O)(CC(C)O)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H41N2O10

>  <Major_Isotope_Mass>
469.276121

>  <ALogP>
-5.1496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03240

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)N(CC(C)O)CCN(CC(C)O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

>  <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.2362

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 O 8.1602 -1.366 0.0 0
M  V30 3 O 9.1602 0.366 0.0 0
M  V30 4 O 7.7942 0.0 0.0 0
M  V30 5 O 9.5262 -0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 -2.9999 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 2.598 0.9999 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 4.3301 0.9999 0.0 0
M  V30 22 C 3.4641 2.4999 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}Qr@A^`cAKEZ@HrRPzKQIQFIJJKUUUUUUT@@ !BmGcs^M^}bKwW?M^}_`CW@m^}_`A~O}\BbKwWoWx@upJH@m^}_`A~O}\BupJH@`

>  <Molecule Name>
BTM03241

>  <Molecule Name 2>
BTM03241

>  <InChI>
InChI=1S/C14H32N2O7S/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)23-24(20,21)22/h11-14,17-19H,5-10H2,1-4H3,(H,20,21,22)

>  <InChiKey>
ZCXHIAXOCFNKQW-UHFFFAOYSA-N

>  <SMILES>
C(C(C)O)N(CC(C)O)CCN(CC(C)O)CC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H32N2O7S

>  <Major_Isotope_Mass>
372.193022

>  <ALogP>
-1.7904

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03241

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)O)N(CC(C)O)CCN(CC(C)O)CC(C)O

>  <Precursor_InChI>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

>  <Precursor_InChIKey>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.2362

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 2.9999 0.0 0
M  V30 2 C 10.3923 2.5 0.0 0
M  V30 3 O 9.5262 2.9999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 O 9.5262 1.0 0.0 0
M  V30 6 C 11.2583 0.9999 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 O 12.1243 1.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 O 12.1243 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 10.3923 -1.5 0.0 0
M  V30 15 O 7.7942 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@h@@HIrVkNCgHiheELehTdddISUUUTuUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03242

>  <Molecule Name 2>
BTM03242

>  <InChI>
InChI=1S/C14H24O10/c1-2-3-4-21-5-6-22-7-8(15)23-14-11(18)9(16)10(17)12(24-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)

>  <InChiKey>
QGJSOKLXYCHQEB-UHFFFAOYSA-N

>  <SMILES>
CCCCOCCOCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O10

>  <Major_Isotope_Mass>
352.136947

>  <ALogP>
-3.0419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03242

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCORDGVZLPBVJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H16O4/c1-2-3-4-11-5-6-12-7-8(9)10/h2-7H2,1H3,(H,9,10)

>  <Precursor_InChIKey>
MCORDGVZLPBVJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1048

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 O 10.3923 -1.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 O 7.7942 0.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`~aP@B@PpVdfumUUZijjj@@ !B_g~w?_C}|Gsp?Wy?|Gsp?_A||Gwp_OC}|Gsp__A|

>  <Molecule Name>
BTM03243

>  <Molecule Name 2>
BTM03243

>  <InChI>
InChI=1S/C10H19NO5/c1-2-3-4-15-5-6-16-8-9(12)11-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)

>  <InChiKey>
ZTBKVKWEPIRBSB-UHFFFAOYSA-N

>  <SMILES>
CCCCOCCOCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO5

>  <Major_Isotope_Mass>
233.126323

>  <ALogP>
-2.0763

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03243

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCORDGVZLPBVJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCOCCOCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H16O4/c1-2-3-4-11-5-6-12-7-8(9)10/h2-7H2,1H3,(H,9,10)

>  <Precursor_InChIKey>
MCORDGVZLPBVJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.1048

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.686 7.5836 0.0 0
M  V30 2 C 12.4781 6.6054 0.0 0
M  V30 3 O 11.527 6.2964 0.0 0
M  V30 4 C 13.2212 5.9363 0.0 0
M  V30 5 O 13.0133 4.9582 0.0 0
M  V30 6 C 14.1723 6.2453 0.0 0
M  V30 7 C 13.7564 4.289 0.0 0
M  V30 8 O 14.3802 7.2235 0.0 0
M  V30 9 C 14.9154 5.5762 0.0 0
M  V30 10 O 13.5485 3.3109 0.0 0
M  V30 11 C 14.7075 4.598 0.0 0
M  V30 12 O 15.8665 5.8852 0.0 0
M  V30 13 C 14.2917 2.6418 0.0 0
M  V30 14 O 15.4506 3.9289 0.0 0
M  V30 15 C 14.0838 1.6636 0.0 0
M  V30 16 N 14.8269 0.9945 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 15.8051 1.2024 0.0 0
M  V30 19 N 15.6359 -0.4067 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 16.3051 0.3364 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 38 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejVTN@@OD`DBNIMKDfyYm_YguUUUUDTRJZjjjjijjjjjjh@@ !BDq`?L]IP@@xSfIJPOsGRd@BNDybSFEIPte@@ceIPpLY}B@x@ALmTaFCjALm`z`SKXNhDrvCjALm`z`SKXNhDrvCjALm`z`SK

>  <Molecule Name>
BTM03244

>  <Molecule Name 2>
BTM03244

>  <InChI>
InChI=1S/C28H52N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-18-19-30(22)20-21-36-28-25(33)23(31)24(32)26(37-28)27(34)35/h23-26,28,31-33H,2-21H2,1H3,(H,34,35)

>  <InChiKey>
HFTSHXFWQRMTFL-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(=NCC1)CCCCCCCCCCCCCCCCC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52N2O7

>  <Major_Isotope_Mass>
528.377452

>  <ALogP>
-6.9933

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03244

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QJEBJKXTNSYBGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h25H,2-21H2,1H3

>  <Precursor_InChIKey>
QJEBJKXTNSYBGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.3453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.7564 4.289 0.0 0
M  V30 2 O 14.7346 4.0811 0.0 0
M  V30 3 O 12.7783 4.4969 0.0 0
M  V30 4 O 13.5485 3.3109 0.0 0
M  V30 5 O 13.9644 5.2672 0.0 0
M  V30 6 C 14.2917 2.6418 0.0 0
M  V30 7 C 14.0838 1.6636 0.0 0
M  V30 8 N 14.8269 0.9945 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 C 15.8051 1.2024 0.0 0
M  V30 11 N 15.6359 -0.4067 0.0 0
M  V30 12 C 13.8564 -0.5 0.0 0
M  V30 13 C 16.3051 0.3364 0.0 0
M  V30 14 C 12.9903 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwPR@NJ`cA@AFRRGIQQ[IIIIIIIJLmUTuUUUUUP@@ !B`Kga_w?QTiAMsw?QS\?_F[rwLW~{EBn{GzV{EA~enqP_i[lTGzV{EA~enqP_i[lTGzV{EA~enqP

>  <Molecule Name>
BTM03245

>  <Molecule Name 2>
BTM03245

>  <InChI>
InChI=1S/C22H44N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-28-29(25,26)27/h2-21H2,1H3,(H,25,26,27)

>  <InChiKey>
GILKUUWVQCWWAH-UHFFFAOYSA-N

>  <SMILES>
O(CCN1C(=NCC1)CCCCCCCCCCCCCCCCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H44N2O4S

>  <Major_Isotope_Mass>
432.302179

>  <ALogP>
-5.3974

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03245

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QJEBJKXTNSYBGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h25H,2-21H2,1H3

>  <Precursor_InChIKey>
QJEBJKXTNSYBGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
352.3453

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -3.5 0.0 0
M  V30 2 C 0.866 -2.9999 0.0 0
M  V30 3 C 0.866 -1.9999 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -1.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 O 0.0 -0.5 0.0 0
M  V30 8 O 2.598 -3.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 3.4641 -3.5 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 3.4641 -4.5 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 O 5.1961 -1.5 0.0 0
M  V30 16 O 2.598 -5.0 0.0 0
M  V30 17 O 4.3301 -5.0 0.0 0
M  V30 18 O 5.1961 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@LLxiw`q@DIKJvs[NkUUUUTu@@@ !Buwq~@M]|B@HwOXb}?g?W?C^}_`Bw?Wx?upHw?@b}M{wWoP

>  <Molecule Name>
BTM03246

>  <Molecule Name 2>
BTM03246

>  <InChI>
InChI=1S/C9H16O8S/c10-1-3(2-18)16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13,18H,1-2H2,(H,14,15)

>  <InChiKey>
ZCSCBMKSXNAWST-UHFFFAOYSA-N

>  <SMILES>
C(CO)(CS)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O8S

>  <Major_Isotope_Mass>
284.056588

>  <ALogP>
-2.0815

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03246

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@LTxiw`q@DIKZrs[NkUUUUTu@@@ !Bu?q~@H`Bu?q~@M_|m{u~`M_|bOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM03247

>  <Molecule Name 2>
BTM03247

>  <InChI>
InChI=1S/C9H16O8S/c10-3(2-18)1-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13,18H,1-2H2,(H,14,15)

>  <InChiKey>
BKNPSXAMEPCFQV-UHFFFAOYSA-N

>  <SMILES>
C(COC1OC(C(O)=O)C(C(C1O)O)O)(CS)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O8S

>  <Major_Isotope_Mass>
284.056588

>  <ALogP>
-2.0815

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03247

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 5.1961 -0.4999 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 3.4641 1.4999 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 5.1961 2.4999 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 16 O 6.9282 -1.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@L\eYw`q@DISJsM{HcUUUUTu@@@ !BbGu~@H`B_c?W?Ha}uwvH_]^}_`BH?Gx?_c?W?Gx@bKvH_P

>  <Molecule Name>
BTM03248

>  <Molecule Name 2>
BTM03248

>  <InChI>
InChI=1S/C9H16O8S/c10-1-3(11)2-18-9-6(14)4(12)5(13)7(17-9)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)

>  <InChiKey>
STHRERRVJAULTB-UHFFFAOYSA-N

>  <SMILES>
C(CO)(CSC1C(C(O)C(C(O1)C(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O8S

>  <Major_Isotope_Mass>
284.056588

>  <ALogP>
-2.3081

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03248

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJPHSBx@bPcIICeLmUUCT@@ !BmGos^xc|u?rH_X`B_`BH_Xc|

>  <Molecule Name>
BTM03249

>  <Molecule Name 2>
BTM03249

>  <InChI>
InChI=1S/C3H8O5S2/c4-3(2-9)1-8-10(5,6)7/h3-4,9H,1-2H2,(H,5,6,7)

>  <InChiKey>
QEIROTPTHWUXKG-UHFFFAOYSA-N

>  <SMILES>
C(COS(O)(=O)=O)(CS)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H8O5S2

>  <Major_Isotope_Mass>
187.981315

>  <ALogP>
-0.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03249

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 S 0.866 -2.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJPHSBd@`PcIIChdmUUET@@ !Bu@^KA{]||Grw_Wy?mwrw_[_}

>  <Molecule Name>
BTM03250

>  <Molecule Name 2>
BTM03250

>  <InChI>
InChI=1S/C3H8O5S2/c4-1-3(2-9)8-10(5,6)7/h3-4,9H,1-2H2,(H,5,6,7)

>  <InChiKey>
XRERWXLQLKWMDV-UHFFFAOYSA-N

>  <SMILES>
C(CO)(CS)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H8O5S2

>  <Major_Isotope_Mass>
187.981315

>  <ALogP>
-0.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03250

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 O 10.3923 -1.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespI@FFZKUgEjNX@b@QdbRTTRfTqRTTljjjffjfi`@@ !Bb@KW@ha}uwvH@m\B_c}~@Ha}uwwW_Xa}b@I~O}\B_c?W_Xa}upJH?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03251

>  <Molecule Name 2>
BTM03251

>  <InChI>
InChI=1S/C13H23N3O8S2/c14-8(13(23)24)1-2-10(19)16-9(12(22)15-3-11(20)21)6-26-25-5-7(18)4-17/h7-9,17-18H,1-6,14H2,(H,15,22)(H,16,19)(H,20,21)(H,23,24)

>  <InChiKey>
CHGJHWPZSRSQKX-UHFFFAOYSA-N

>  <SMILES>
C(CO)(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23N3O8S2

>  <Major_Isotope_Mass>
413.092657

>  <ALogP>
-3.0233

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03251

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CO)(CS)O

>  <Precursor_InChI>
InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2

>  <Precursor_InChIKey>
PJUIMOJAAPLTRJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 N 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXN@@I@DBNMKGLbfbTTrVaRRRRRRRPbcUUUTuUTuUU@PMP !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}b@JHoX`BbKvH@hb}b@JHoX`BbKvH?Hb}b@JHoX`BbKt

>  <Molecule Name>
BTM03252

>  <Molecule Name 2>
BTM03252

>  <InChI>
InChI=1S/C24H43NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(26)25-23-21(29)19(27)20(28)22(32-23)24(30)31/h9-10,19-23,27-29H,2-8,11-17H2,1H3,(H,25,26)(H,30,31)/b10-9+

>  <InChiKey>
NEPAQSVESFACRC-MDZDMXLPSA-N

>  <SMILES>
C(=O)(NC1C(C(O)C(C(O1)C(O)=O)O)O)CCCCCCC/C=C/CCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H43NO7

>  <Major_Isotope_Mass>
457.303953

>  <ALogP>
-4.6886

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03252

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FATBGEAMYMYZAF-MDZDMXLPSA-N

>  <Precursor_SMILE>
C(=O)(N)CCCCCCC/C=C/CCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+

>  <Precursor_InChIKey>
FATBGEAMYMYZAF-MDZDMXLPSA-N

>  <Precursor_Major_Isotope_Mass>
281.2718

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 O 19.9185 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 O 18.1865 0.0 0.0 0
M  V30 18 C 19.0525 -1.4999 0.0 0
M  V30 19 C 17.3205 -0.5 0.0 0
M  V30 20 O 17.3205 -1.4999 0.0 0
M  V30 21 C 16.4544 0.0 0.0 0
M  V30 22 O 15.5884 -0.5 0.0 0
M  V30 23 C 16.4544 1.0 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 14.7224 1.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPC@@@DBNIMKG@ljalbfbTTrVabttVfRRRRRRRPbcUUUTuSUMUUUUUP@@ !BBKtH?Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwq~Os\}_c?W_C\}_`CW_Gx@MswW_C\}uwpwO]]|MswW_C\}u?pwO]]|MswW_C\}u?pwOP

>  <Molecule Name>
BTM03253

>  <Molecule Name 2>
BTM03253

>  <InChI>
InChI=1S/C30H52O12/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(31)39-20(2)28(37)40-21(3)29(38)42-30-25(34)23(32)24(33)26(41-30)27(35)36/h20-21,23-26,30,32-34H,4-19H2,1-3H3,(H,35,36)

>  <InChiKey>
OUEPJXIOHCGYTP-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(OC(C(OC(C)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)=O)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H52O12

>  <Major_Isotope_Mass>
604.345877

>  <ALogP>
-6.6697

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03253

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHICUSAUSRBPJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(OC(C(OC(C)C(=O)O)=O)C)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h20-21H,4-19H2,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
KHICUSAUSRBPJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -2.2499 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 27.2798 0.0 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 C 28.5788 -0.75 0.0 0
M  V30 6 O 23.3826 -0.75 0.0 0
M  V30 7 C 24.6817 1.5 0.0 0
M  V30 8 C 29.8778 0.0 0.0 0
M  V30 9 C 28.5788 -2.2499 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 O 29.8778 1.4999 0.0 0
M  V30 12 N 31.1769 -0.75 0.0 0
M  V30 13 O 22.0836 1.5 0.0 0
M  V30 14 C 20.7846 -0.75 0.0 0
M  V30 15 C 32.4759 0.0 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 33.7749 -0.75 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 O 35.074 0.0 0.0 0
M  V30 20 O 33.7749 -2.2499 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 9.0932 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 6.4951 0.0 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXXN@@M@DJECDllbbTTVffrRbJRRRRRSUUSMUMUUUUP@@ !B_c?W_Xa}upJH@gx?uwu~@Ha}_c?W@gx?b@KW_Xa}upJH@gx@uwvH_X`BbGvH@ha}bOrH_X`BbGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM03254

>  <Molecule Name 2>
BTM03254

>  <InChI>
InChI=1S/C26H47NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)33-22(3)26(32)34-21(2)25(31)27-20-23(28)29/h21-22H,4-20H2,1-3H3,(H,27,31)(H,28,29)

>  <InChiKey>
VNAMKBVNSHFRNV-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCC)(OC(C(OC(C)C(=O)NCC(O)=O)=O)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H47NO7

>  <Major_Isotope_Mass>
485.335253

>  <ALogP>
-5.7041

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03254

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KHICUSAUSRBPJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCC)(OC(C(OC(C)C(=O)O)=O)C)=O

>  <Precursor_InChI>
InChI=1S/C24H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h20-21H,4-19H2,1-3H3,(H,26,27)

>  <Precursor_InChIKey>
KHICUSAUSRBPJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 13.8564 -0.5 0.0 0 CHG=1
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 14.3564 0.366 0.0 0
M  V30 29 C 14.7224 -0.9999 0.0 0
M  V30 30 C 13.3564 -1.366 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_bAHHJMAieCKGFngo`@`Z\dRTTRbffvRRbTLfeUUSLuUSUUL@@@ !BuwvH_]\Bb@KW_Wx@bGu~@M\Bb@KW@gx?b@I~@M]}_`BH_]\BupJH@m]}uwu~@Ha}_c?W@h`BmGos^wx@uwt

>  <Molecule Name>
BTM03255

>  <Molecule Name 2>
BTM03255

>  <InChI>
InChI=1S/C19H34N4O8S/c1-12(19(30)31-8-7-23(2,3)4)10-32-11-14(17(27)21-9-16(25)26)22-15(24)6-5-13(20)18(28)29/h12-14H,5-11,20H2,1-4H3,(H3-,21,22,24,25,26,27,28,29)/p+1

>  <InChiKey>
KDZSNSGSBIRUQT-UHFFFAOYSA-O

>  <SMILES>
O(CC[N+](C)(C)C)C(=O)C(C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H35N4O8S

>  <Major_Isotope_Mass>
479.21756

>  <ALogP>
-3.5646

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03255

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
USFMMZYROHDWPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC[N+](C)(C)C)C(=O)C(C)=C

>  <Precursor_InChI>
InChI=1S/C9H18NO2/c1-8(2)9(11)12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1

>  <Precursor_InChIKey>
USFMMZYROHDWPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.1337

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 9 11
M  V30 24 2 19 22
M  V30 25 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsap@@`PSdmVR[efu{e[DiMRmZjjj`@@H@@@ !B_c~Ho]]}upI~w{]}bKwW?]\B_m~~Owx@uwwW@h`Buwu~@Gx@upKW@h`B_`@

>  <Molecule Name>
BTM03256

>  <Molecule Name 2>
BTM03256

>  <InChI>
InChI=1S/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-1-3-7-4-2-6-16-9(7)8/h1-6,10-13,15,17-19H,(H,20,21)

>  <InChiKey>
DPEGQJDYRIQRHI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=CC2=CC=CN=C12)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H15NO7

>  <Major_Isotope_Mass>
321.084852

>  <ALogP>
0.0741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03256

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MCJGNVYPOGVAJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=CC2=CC=CN=C12

>  <Precursor_InChI>
InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H

>  <Precursor_InChIKey>
MCJGNVYPOGVAJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0527

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 20.7846 -2.25 0.0 0
M  V30 17 N 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 O 16.8874 1.5 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PXA@@@`DBNIMKDdfyYm^}mUUUQEFjjjjjZjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]_|_c|wOWx@uwpwOWx?u?pwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM03257

>  <Molecule Name 2>
BTM03257

>  <InChI>
InChI=1S/C23H43NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(25)24-15-16(2)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h16,18-21,23,26-28H,3-15H2,1-2H3,(H,24,25)(H,29,30)

>  <InChiKey>
IWQSWRLOZNIBJL-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCC(=O)NCC(C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H43NO8

>  <Major_Isotope_Mass>
461.298867

>  <ALogP>
-5.8092

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03257

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGBIOGHOLKYEAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCC(=O)NCC(C)O

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16(2)19/h16,19H,3-15H2,1-2H3,(H,18,20)

>  <Precursor_InChIKey>
WGBIOGHOLKYEAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 23.3826 -0.75 0.0 0
M  V30 2 O 22.6326 -2.049 0.0 0
M  V30 3 O 24.1326 0.549 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 24.6817 -1.5 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0 CFG=2
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 20.7846 -2.25 0.0 0
M  V30 9 N 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 O 16.8874 1.5 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}aR@APQ`b`AFRRGQYSIIIIIIZjijjjjhTh@@ !BmGos^}\Bb@KW_]_|_c?W_]\B_`CW_]_|uwwW?M]}u?sW_]_|uwwW?M]}u?sW_P

>  <Molecule Name>
BTM03258

>  <Molecule Name 2>
BTM03258

>  <InChI>
InChI=1S/C17H35NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)23-24(20,21)22/h16H,3-15H2,1-2H3,(H,18,19)(H,20,21,22)

>  <InChiKey>
AEUCRIBBKROWGS-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCC(=O)NCC(C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H35NO5S

>  <Major_Isotope_Mass>
365.223594

>  <ALogP>
-4.2133

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03258

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGBIOGHOLKYEAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCC(=O)NCC(C)O

>  <Precursor_InChI>
InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18-15-16(2)19/h16,19H,3-15H2,1-2H3,(H,18,20)

>  <Precursor_InChIKey>
WGBIOGHOLKYEAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.2667

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 1.0 0.0 0
M  V30 2 C 10.3923 1.5 0.0 0
M  V30 3 O 10.3923 2.5 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 O 8.6602 1.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 7.7942 0.9999 0.0 0
M  V30 8 O 10.3923 -0.4999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 N 6.9282 1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 4.3301 0.9999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 N 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasQp@IY@`gMVZdwKMkvnjbUEKUUUT@EUP@@ !BbOrHoWx@upJH@gx@bKu~@M_|bOrH?M^}_`CW?Ox?MwvWoS{_UwwW@e]}u?qW_P

>  <Molecule Name>
BTM03259

>  <Molecule Name 2>
BTM03259

>  <InChI>
InChI=1S/C15H22N2O7/c1-23-7-6-16-8-2-4-9(5-3-8)17-14-12(20)10(18)11(19)13(24-14)15(21)22/h2-5,10-14,16-20H,6-7H2,1H3,(H,21,22)

>  <InChiKey>
HALOMOSWZACWCQ-UHFFFAOYSA-N

>  <SMILES>
O(CCNC1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H22N2O7

>  <Major_Isotope_Mass>
342.142701

>  <ALogP>
-0.4819

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03259

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCJRRZLPXALCIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNC1=CC=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O/c1-12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11H,6-7,10H2,1H3

>  <Precursor_InChIKey>
XCJRRZLPXALCIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 N 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 N 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}D@DTKRYyWUQej@Bj`@@ !B?c}H?]\}b@IH_Sx@B@IH@gz@bOrH_Xc|bGvH?@

>  <Molecule Name>
BTM03260

>  <Molecule Name 2>
BTM03260

>  <InChI>
InChI=1S/C11H16N2O2/c1-9(14)13-11-5-3-10(4-6-11)12-7-8-15-2/h3-6,12H,7-8H2,1-2H3,(H,13,14)

>  <InChiKey>
BQFSOKHUGIVYAM-UHFFFAOYSA-N

>  <SMILES>
O(CCNC1=CC=C(NC(=O)C)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16N2O2

>  <Major_Isotope_Mass>
208.121178

>  <ALogP>
0.9866

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03260

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCJRRZLPXALCIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCNC1=CC=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C9H14N2O/c1-12-7-6-11-9-4-2-8(10)3-5-9/h2-5,11H,6-7,10H2,1H3

>  <Precursor_InChIKey>
XCJRRZLPXALCIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.1106

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 N -3.8971 4.5 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 11 15
M  V30 23 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`H@D`Qpt\ejdrsJl}kJgVBuAPUETtP@@ !B_e?HoU\}R@I~Wu\Bo`CHOU\}UsuH?Gy_bOqW@gy@rCuHOU\}UpIH@d`B

>  <Molecule Name>
BTM03261

>  <Molecule Name 2>
BTM03261

>  <InChI>
InChI=1S/C13H15NO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,14H2,(H,18,19)

>  <InChiKey>
QRDWANCOZXNBEU-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(N)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.9777

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03261

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 N -2.598 -1.9999 0.0 0
M  V30 11 C -2.598 -2.9999 0.0 0
M  V30 12 O -3.4641 -3.4999 0.0 0
M  V30 13 C -1.732 -3.4999 0.0 0
M  V30 14 C -3.4641 -4.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -4.3301 -4.9999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -0.866 -4.9999 0.0 0
M  V30 20 O -5.1961 -4.4999 0.0 0
M  V30 21 O -4.3301 -5.9999 0.0 0
M  V30 22 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`H@I@Qir\ejdwJzrs[OA^bt@EUUTtP@@ !B_`CW?Hc|_`BHoXc|b@JHoX`BbKu~Oxc|bGu~@Ha}_c~H@h`Bu{vHoXb}

>  <Molecule Name>
BTM03262

>  <Molecule Name 2>
BTM03262

>  <InChI>
InChI=1S/C13H15NO8/c15-7-8(16)10(13(20)21)22-11(9(7)17)14-6-3-1-5(2-4-6)12(18)19/h1-4,7-11,14-17H,(H,18,19)(H,20,21)

>  <InChiKey>
RKISQSOWYVMOQR-UHFFFAOYSA-N

>  <SMILES>
O=C(O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.6734

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03262

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 C 5.1961 -5.25 0.0 0
M  V30 14 N 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]L@DlEwHheDdhkImPPLP@@ !B_g?po[]}|Kq~_{]||Kvw_[_}_g?poK]|m?t

>  <Molecule Name>
BTM03263

>  <Molecule Name 2>
BTM03263

>  <InChI>
InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

>  <InChiKey>
HSMNQINEKMPTIC-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=C(N)C=C1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O3

>  <Major_Isotope_Mass>
194.069142

>  <ALogP>
-0.0121

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03263

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

>  <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 O 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 N 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 O 14.7224 1.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.9282 -1.4999 0.0 0
M  V30 32 C 6.0621 -2.0 0.0 0
M  V30 33 C 6.0621 -3.0 0.0 0
M  V30 34 C 5.1961 -3.5 0.0 0
M  V30 35 C 5.1961 -4.5 0.0 0
M  V30 36 C 4.3301 -5.0 0.0 0
M  V30 37 C 4.3301 -6.0 0.0 0
M  V30 38 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVXI@@D`DBNIMKOBdfyYm_UVuUUUUQEFjjjjjijjijjj@`NP !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwOWx?Msu~Os\}_c|wOWx?Mst

>  <Molecule Name>
BTM03264

>  <Molecule Name 2>
BTM03264

>  <InChI>
InChI=1S/C28H51NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)29-18-19-36-20-21-37-28-25(33)23(31)24(32)26(38-28)27(34)35/h9-10,23-26,28,31-33H,2-8,11-21H2,1H3,(H,29,30)(H,34,35)/b10-9-

>  <InChiKey>
XRGAEQAQWHSFMM-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H51NO9

>  <Major_Isotope_Mass>
545.356382

>  <ALogP>
-4.9504

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03264

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULHGTPIJYDGNHZ-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOCCO)=O

>  <Precursor_InChI>
InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23-18-20-26-21-19-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-

>  <Precursor_InChIKey>
ULHGTPIJYDGNHZ-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
369.3242

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 21.6506 0.0 0.0 0
M  V30 2 O 22.1506 -0.866 0.0 0
M  V30 3 O 21.1506 0.866 0.0 0
M  V30 4 O 20.7846 -0.5 0.0 0
M  V30 5 O 22.5166 0.4999 0.0 0
M  V30 6 C 19.9185 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 18.1865 0.0 0.0 0
M  V30 9 C 17.3205 -0.5 0.0 0
M  V30 10 C 16.4544 0.0 0.0 0
M  V30 11 N 15.5884 -0.5 0.0 0
M  V30 12 C 14.7224 0.0 0.0 0
M  V30 13 O 14.7224 1.0 0.0 0
M  V30 14 C 13.8564 -0.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.9282 -1.4999 0.0 0
M  V30 24 C 6.0621 -2.0 0.0 0
M  V30 25 C 6.0621 -3.0 0.0 0
M  V30 26 C 5.1961 -3.5 0.0 0
M  V30 27 C 5.1961 -4.5 0.0 0
M  V30 28 C 4.3301 -5.0 0.0 0
M  V30 29 C 4.3301 -6.0 0.0 0
M  V30 30 C 3.4641 -6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgw`r@EPQ`gC@BLddNRRRfRRRRRRRRuUUMUUMUU@`U@ !B|wbt^M]}bGwW@m]}u?sW_]\BuwwW@gx@uwwW?M]}u?sW_]_|uwwW?M]}_c?W_Wx?uwu~O}]}_c?W_P

>  <Molecule Name>
BTM03265

>  <Molecule Name 2>
BTM03265

>  <InChI>
InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)23-18-19-28-20-21-29-30(25,26)27/h9-10H,2-8,11-21H2,1H3,(H,23,24)(H,25,26,27)/b10-9-

>  <InChiKey>
KUGCADARXKUJCI-KTKRTIGZSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOCCOS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H43NO6S

>  <Major_Isotope_Mass>
449.281109

>  <ALogP>
-3.3545

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03265

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULHGTPIJYDGNHZ-KTKRTIGZSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCCCC)(NCCOCCO)=O

>  <Precursor_InChI>
InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)23-18-20-26-21-19-24/h9-10,24H,2-8,11-21H2,1H3,(H,23,25)/b10-9-

>  <Precursor_InChIKey>
ULHGTPIJYDGNHZ-KTKRTIGZSA-N

>  <Precursor_Major_Isotope_Mass>
369.3242

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyAH@@HIrVk^bdwKMkzpeMUUUUSP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|Msu~O}_|

>  <Molecule Name>
BTM03266

>  <Molecule Name 2>
BTM03266

>  <InChI>
InChI=1S/C10H16O9/c1-4(11)17-2-3-18-10-7(14)5(12)6(13)8(19-10)9(15)16/h5-8,10,12-14H,2-3H2,1H3,(H,15,16)

>  <InChiKey>
FAGFWWDLOGNYPK-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O9

>  <Major_Isotope_Mass>
280.079432

>  <ALogP>
-2.163

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03266

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXDLWJWIAHWIKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3

>  <Precursor_InChIKey>
HXDLWJWIAHWIKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTF`HSBzPBLddNRTVji`@ !BmGos^}_|bOsW_]_|uwwW?Gx@uwt

>  <Molecule Name>
BTM03267

>  <Molecule Name 2>
BTM03267

>  <InChI>
InChI=1S/C4H8O6S/c1-4(5)9-2-3-10-11(6,7)8/h2-3H2,1H3,(H,6,7,8)

>  <InChiKey>
UALVVMSPVMGDLN-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H8O6S

>  <Major_Isotope_Mass>
184.004159

>  <ALogP>
-0.5671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03267

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXDLWJWIAHWIKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OCCO

>  <Precursor_InChI>
InChI=1S/C4H8O3/c1-4(6)7-3-2-5/h5H,2-3H2,1H3

>  <Precursor_InChIKey>
HXDLWJWIAHWIKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 O -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ah@@HIrVkASfnQSQJJYKSQZDRdeZjjjjjjh@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?bGwWoWx?

>  <Molecule Name>
BTM03268

>  <Molecule Name 2>
BTM03268

>  <InChI>
InChI=1S/C11H18O11/c12-3-2(1-20-10(19)6(3)15)21-11-7(16)4(13)5(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

>  <InChiKey>
GGIZFHSZEPFEJR-UHFFFAOYSA-N

>  <SMILES>
C1(C(O)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O11

>  <Major_Isotope_Mass>
326.084911

>  <ALogP>
-3.6474

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03268

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -5.1961 3.75 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 3.75 0.0 0
M  V30 21 O -3.8971 4.5 0.0 0
M  V30 22 O -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ah@@HIrVkARVjS\lvo\wBUdkUUUUUUU@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@_m}W?H`BU?q~@M\}

>  <Molecule Name>
BTM03269

>  <Molecule Name 2>
BTM03269

>  <InChI>
InChI=1S/C11H18O11/c12-2-1-20-10(19)6(16)7(2)21-11-5(15)3(13)4(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

>  <InChiKey>
VXCJAAOOTDPHOV-UHFFFAOYSA-N

>  <SMILES>
C1(C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O11

>  <Major_Isotope_Mass>
326.084911

>  <ALogP>
-3.6474

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03269

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 O -5.1961 3.75 0.0 0
M  V30 18 O -6.4951 1.5 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 3.75 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 22 O -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ah@@HIrVkAbfnQSQJJYKSQQDRleZjjjjjjh@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?H`B_`CWoXa}_`BH@h`B

>  <Molecule Name>
BTM03270

>  <Molecule Name 2>
BTM03270

>  <InChI>
InChI=1S/C11H18O11/c12-2-1-20-10(19)8(3(2)13)22-11-6(16)4(14)5(15)7(21-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)

>  <InChiKey>
KPPOIQPQTVLBFD-UHFFFAOYSA-N

>  <SMILES>
C1(C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O11

>  <Major_Isotope_Mass>
326.084911

>  <ALogP>
-3.6474

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03270

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 O -1.299 -2.9999 0.0 0
M  V30 12 O -3.8971 0.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\A`HSBE]l@cIIChhmBikUUUT@@ !BmGos^x`Bu?rH_X`B_c}~@Hb}bKvH?Gx?bGt

>  <Molecule Name>
BTM03271

>  <Molecule Name 2>
BTM03271

>  <InChI>
InChI=1S/C5H10O8S/c6-3-2(13-14(9,10)11)1-12-5(8)4(3)7/h2-8H,1H2,(H,9,10,11)

>  <InChiKey>
QITXBLKNUZZURR-UHFFFAOYSA-N

>  <SMILES>
C1(C(O)C(O)C(OS(O)(=O)=O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O8S

>  <Major_Isotope_Mass>
230.009638

>  <ALogP>
-2.0515

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03271

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 O -2.598 -2.2499 0.0 0
M  V30 14 O -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\A`HSBESl@cIIChhiiikUUUT@@ !BmGos^xc|u?rHoXc|_c}~@Hb}u{vHoWx?bOp

>  <Molecule Name>
BTM03272

>  <Molecule Name 2>
BTM03272

>  <InChI>
InChI=1S/C5H10O8S/c6-2-1-12-5(8)3(7)4(2)13-14(9,10)11/h2-8H,1H2,(H,9,10,11)

>  <InChiKey>
OXQDLIHHOBVDDX-UHFFFAOYSA-N

>  <SMILES>
C1(C(O)C(OS(O)(=O)=O)C(O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O8S

>  <Major_Isotope_Mass>
230.009638

>  <ALogP>
-2.0515

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03272

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -2.598 -0.7499 0.0 0
M  V30 10 O -1.299 1.5 0.0 0
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 O -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\A`HSBFUl@cIIChhhcikUUUT@@ !BmGos^}\BbOsWoWx?upKWoXa}_`CWo]\Bu?p

>  <Molecule Name>
BTM03273

>  <Molecule Name 2>
BTM03273

>  <InChI>
InChI=1S/C5H10O8S/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H,9,10,11)

>  <InChiKey>
QBIYIRZHTQRCPJ-UHFFFAOYSA-N

>  <SMILES>
C1(C(OS(O)(=O)=O)C(O)C(O)CO1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H10O8S

>  <Major_Isotope_Mass>
230.009638

>  <ALogP>
-2.0515

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03273

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23745

>  <Precursor_SMILE>
C1(C(O)C(O)C(O)CO1)O

>  <Precursor_InChI>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2

>  <Precursor_InChIKey>
SRBFZHDQGSBBOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.0528

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 N 4.3301 1.9999 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 15 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 3 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~F`LKmNw@HRemfvQVnjjfh@@ !BbKwWoXb}_c?W?M]}_`CW_Wx?u?sW@hb}u{wWoP

>  <Molecule Name>
BTM03274

>  <Molecule Name 2>
BTM03274

>  <InChI>
InChI=1S/C7H9NO6S/c8-1-15-7-4(11)2(9)3(10)5(14-7)6(12)13/h2-5,7,9-11H,(H,12,13)

>  <InChiKey>
HOGCQOJNBIYQCQ-UHFFFAOYSA-N

>  <SMILES>
C(#N)SC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H9NO6S

>  <Major_Isotope_Mass>
235.015058

>  <ALogP>
-1.2254

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03274

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(#N)S

>  <Precursor_InChI>
InChI=1S/CHNS/c2-1-3/h3H

>  <Precursor_InChIKey>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
58.98297

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 2.4999 0.0 0
M  V30 2 S 6.9282 1.4999 0.0 0
M  V30 3 C 6.0621 3.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 N 5.1961 3.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 N 7.7942 0.0 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 10.3923 -0.5 0.0 0
M  V30 19 O 9.5262 1.0 0.0 0
M  V30 20 N 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 3 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmHq@BLUfVhijt@Q@HrQIZIQSYIQRrkjfZjZf@@ !BbGwW_Xc|uwvH_Xc|_c~H_Xa}uwu~Ox`B_c~H_]]}b@KW?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM03275

>  <Molecule Name 2>
BTM03275

>  <InChI>
InChI=1S/C11H16N4O6S2/c12-5-23-22-4-7(10(19)14-3-9(17)18)15-8(16)2-1-6(13)11(20)21/h6-7H,1-4,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

>  <InChiKey>
JUCYFUUTZYPNKA-UHFFFAOYSA-N

>  <SMILES>
C(#N)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16N4O6S2

>  <Major_Isotope_Mass>
364.051126

>  <ALogP>
-1.9406

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03275

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(#N)S

>  <Precursor_InChI>
InChI=1S/CHNS/c2-1-3/h3H

>  <Precursor_InChIKey>
ZMZDMBWJUHKJPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
58.98297

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 12.9903 -2.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 13.8564 -1.5 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 14.7224 -2.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 34 C 15.5884 -1.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 15.5884 -0.5 0.0 0
M  V30 37 N 16.4544 0.0 0.0 0
M  V30 38 C 16.4544 0.9999 0.0 0
M  V30 39 O 16.4544 1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 2 38 39
M  V30 39 1 16 20
M  V30 40 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQZAH@BNKMb\C@aio`VP@cIEEeEDhdidTdheCMDcdoLd\ZZjjZfjjZjfjeh@@ !BbKwWoWx?b@KW@hb}u{u~@Gx?b@KW@m_|bOrH_Xa}_`CWoWx@b@KW@h`BbKwWoXb}_`BH@gx?upI~@Hb}_`CWoX`Bb@JHoX`BbKvHoP

>  <Molecule Name>
BTM03276

>  <Molecule Name 2>
BTM03276

>  <InChI>
InChI=1S/C25H39N5O8S/c26-19(24(36)37)9-10-21(32)30-20(23(35)27-12-22(33)34)13-39-25(38)29-18-7-3-16(4-8-18)11-15-1-5-17(6-2-15)28-14-31/h15-20H,1-13,26H2,(H,27,35)(H,29,38)(H,30,32)(H,33,34)(H,36,37)

>  <InChiKey>
OGFXXVIFXWPEPE-UHFFFAOYSA-N

>  <SMILES>
C1(CCC(CC1)N=C=O)CC2CCC(CC2)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H39N5O8S

>  <Major_Isotope_Mass>
569.251934

>  <ALogP>
-4.3096

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03276

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KORSJDCBLAPZEQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CCC(CC1)N=C=O)CC2CCC(CC2)N=C=O

>  <Precursor_InChI>
InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2

>  <Precursor_InChIKey>
KORSJDCBLAPZEQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.1681

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 O 20.7846 -2.25 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 N 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 18.1865 -2.25 0.0 0
M  V30 20 O 16.8874 1.5 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXXI@@@`DBNIMKGLlbfbTTrVaTTJRRRRRDTZjjjfjZjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwOWx@_c?W_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM03277

>  <Molecule Name 2>
BTM03277

>  <InChI>
InChI=1S/C23H41NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(25)24(2)15-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h18-21,23,27-29H,3-15H2,1-2H3,(H,30,31)

>  <InChiKey>
GBUZVGIAVJYYAC-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H41NO9

>  <Major_Isotope_Mass>
475.278132

>  <ALogP>
-5.8582

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03277

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGOZDSMNMIRDFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CC(=O)O)C)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21/h3-15H2,1-2H3,(H,20,21)

>  <Precursor_InChIKey>
NGOZDSMNMIRDFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.246

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.5 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 N 22.0836 0.0 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 O 20.7846 -2.25 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 N 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 18.1865 -2.25 0.0 0
M  V30 12 O 16.8874 1.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficPP@BB@aflbfRfTTJRRRRRZijfjjjj@@ !B_`CW?Hc|bGvH?Gx@bGvH?Ha}_`A~Ox`BbGvH?Ha}bOrH_Xc|bGvH?Ha}b@JH_Xc|

>  <Molecule Name>
BTM03278

>  <Molecule Name 2>
BTM03278

>  <InChI>
InChI=1S/C19H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(23)21(2)16-17(22)20-15-19(24)25/h3-16H2,1-2H3,(H,20,22)(H,24,25)

>  <InChiKey>
WTYBPOYQFSOZJU-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CC(=O)NCC(O)=O)C)CCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H36N2O4

>  <Major_Isotope_Mass>
356.267508

>  <ALogP>
-4.8926

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03278

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGOZDSMNMIRDFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CC(=O)O)C)CCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21/h3-15H2,1-2H3,(H,20,21)

>  <Precursor_InChIKey>
NGOZDSMNMIRDFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.246

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 2.9999 0.0 0
M  V30 2 C 27.7128 2.4999 0.0 0
M  V30 3 O 26.8467 2.9999 0.0 0
M  V30 4 C 27.7128 1.4999 0.0 0
M  V30 5 O 26.8467 0.9999 0.0 0
M  V30 6 C 28.5788 0.9999 0.0 0
M  V30 7 C 26.8467 0.0 0.0 0
M  V30 8 O 29.4448 1.4999 0.0 0
M  V30 9 C 28.5788 0.0 0.0 0
M  V30 10 O 25.9807 -0.5 0.0 0
M  V30 11 C 27.7128 -0.5 0.0 0
M  V30 12 O 29.4448 -0.5 0.0 0
M  V30 13 C 25.1147 0.0 0.0 0
M  V30 14 O 27.7128 -1.5 0.0 0
M  V30 15 C 24.2487 -0.5 0.0 0
M  V30 16 O 23.3826 0.0 0.0 0
M  V30 17 C 22.5166 -0.5 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 20.7846 -0.5 0.0 0
M  V30 20 C 19.9185 0.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 O 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 O 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 O 14.7224 1.0 0.0 0
M  V30 28 C 13.8564 -0.5 0.0 0
M  V30 29 C 12.9903 0.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 10.3923 -0.5 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 8.6602 -0.5 0.0 0
M  V30 35 C 7.7942 0.0 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 C 6.0621 0.0 0.0 0
M  V30 38 C 5.1961 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 C 3.4641 -0.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecSPC@@@DBNIMKODjaedfyYm_UUUVuUUUUQEFjjjjjjjijjjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwq~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03279

>  <Molecule Name 2>
BTM03279

>  <InChI>
InChI=1S/C32H60O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(33)42-24-22-40-20-18-39-19-21-41-23-25-43-32-29(36)27(34)28(35)30(44-32)31(37)38/h27-30,32,34-36H,2-25H2,1H3,(H,37,38)

>  <InChiKey>
MCGJFRODRWZTRE-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOCCOCCOC1OC(C(O)=O)C(C(C1O)O)O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H60O12

>  <Major_Isotope_Mass>
636.408477

>  <ALogP>
-6.7995

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03279

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCOCCOCCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3

>  <Precursor_InChIKey>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
460.3763

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 26.8467 0.0 0.0 0
M  V30 2 O 27.3467 -0.866 0.0 0
M  V30 3 O 26.3467 0.866 0.0 0
M  V30 4 O 25.9807 -0.5 0.0 0
M  V30 5 O 27.7128 0.4999 0.0 0
M  V30 6 C 25.1147 0.0 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 23.3826 0.0 0.0 0
M  V30 9 C 22.5166 -0.5 0.0 0
M  V30 10 C 21.6506 0.0 0.0 0
M  V30 11 O 20.7846 -0.5 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 C 17.3205 -0.5 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 O 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 O 14.7224 1.0 0.0 0
M  V30 20 C 13.8564 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 12.1243 -0.5 0.0 0
M  V30 23 C 11.2583 0.0 0.0 0
M  V30 24 C 10.3923 -0.5 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\PIH@HDLBNEK@d`@cIICddddddiddddddddmUUUUSUUUUUP@@ !B|wbt^M]}bGwW?M]}upKW_]_|uwwW?M]}upKW_]_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}upKW_]_|uwwW@m]}upKW_P

>  <Molecule Name>
BTM03280

>  <Molecule Name 2>
BTM03280

>  <InChI>
InChI=1S/C26H52O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(27)34-24-22-32-20-18-31-19-21-33-23-25-35-36(28,29)30/h2-25H2,1H3,(H,28,29,30)

>  <InChiKey>
WMHHGWJOVDTELW-UHFFFAOYSA-N

>  <SMILES>
O=C(OCCOCCOCCOCCOS(O)(=O)=O)CCCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H52O9S

>  <Major_Isotope_Mass>
540.333204

>  <ALogP>
-5.2036

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03280

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(OCCOCCOCCOCCO)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C26H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h27H,2-25H2,1H3

>  <Precursor_InChIKey>
SBKDIDITONHJHI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
460.3763

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 5.1961 2.5 0.0 0
M  V30 15 O 6.0621 1.0 0.0 0
M  V30 16 C 6.9282 1.4999 0.0 0
M  V30 17 O 7.7942 0.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 C 8.6602 1.4999 0.0 0
M  V30 20 O 6.0621 3.0 0.0 0
M  V30 21 C 7.7942 2.9999 0.0 0
M  V30 22 C 9.5262 0.9999 0.0 0
M  V30 23 C 8.6602 2.4999 0.0 0
M  V30 24 O 7.7942 3.9999 0.0 0
M  V30 25 O 9.5262 0.0 0.0 0
M  V30 26 O 10.3923 1.4999 0.0 0
M  V30 27 O 9.5262 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 9 11
M  V30 28 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgPhBHL@bs`yzNZxRclbfbbRRtJbTTrbDhkV``bfjjjZH@@ !Bb@JH_Wx@b@KW?Ha}_`A~@Gx?u?sW?Ha}u{u~@M_|m{u~`M_|bOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM03281

>  <Molecule Name 2>
BTM03281

>  <InChI>
InChI=1S/C15H18N2O10/c1-2-16-7-4-3-6(5-8(7)17(24)25)14(23)27-15-11(20)9(18)10(19)12(26-15)13(21)22/h3-5,9-12,15-16,18-20H,2H2,1H3,(H,21,22)

>  <InChiKey>
WGQPKILFLXLWBT-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=CC([N+]([O-])=O)=C(NCC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18N2O10

>  <Major_Isotope_Mass>
386.096145

>  <ALogP>
0.4192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03281

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPLTXYDVYDWSSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC([N+]([O-])=O)=C(NCC)C=C1

>  <Precursor_InChI>
InChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
XPLTXYDVYDWSSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.5 0.0 0
M  V30 2 N 6.9282 -0.5 0.0 0 CHG=1
M  V30 3 O 7.7942 0.0 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 N 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyqPBHL\AEhiaJNrJZJIIKPiPRf``bfi`@@ !B_c?WoXa}_c~H?M]}bGvH_Wx?b@JH?M]}_`BHoXc|bKu~Oxc|

>  <Molecule Name>
BTM03282

>  <Molecule Name 2>
BTM03282

>  <InChI>
InChI=1S/C11H13N3O5/c1-2-12-8-4-3-7(5-9(8)14(18)19)11(17)13-6-10(15)16/h3-5,12H,2,6H2,1H3,(H,13,17)(H,15,16)

>  <InChiKey>
OQQIBILSLKNYLW-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC([N+]([O-])=O)=C(NCC)C=C1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13N3O5

>  <Major_Isotope_Mass>
267.085521

>  <ALogP>
1.3848

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03282

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPLTXYDVYDWSSO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC([N+]([O-])=O)=C(NCC)C=C1

>  <Precursor_InChI>
InChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
XPLTXYDVYDWSSO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 1.732 -0.5 0.0 0
M  V30 20 C 3.4641 -0.4999 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkIjdwKMkvm|IT\mUUUPADt@@@ !B_`CW@h`BbKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}_c}~wxa}usw~O}^}bGt

>  <Molecule Name>
BTM03283

>  <Molecule Name 2>
BTM03283

>  <InChI>
InChI=1S/C14H16O9/c1-6(15)21-7-3-2-4-8(5-7)22-14-11(18)9(16)10(17)12(23-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
NDDAVKVCKCNGHY-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC1=CC=CC(=C1)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.3445

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03283

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZPKZRHERLGEKA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC1=CC=CC(=C1)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

>  <Precursor_InChIKey>
ZZPKZRHERLGEKA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 3.0 0.0 0
M  V30 2 O 4.8301 2.1339 0.0 0
M  V30 3 O 3.8301 3.866 0.0 0
M  V30 4 O 3.4641 2.5 0.0 0
M  V30 5 O 5.1961 3.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -0.5 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBVpBLddNbRftgUj@Hf@@ !Bu@^KA?A|mwspo_A|_g?p?_B}|Gq~o?C}_g?p_@

>  <Molecule Name>
BTM03284

>  <Molecule Name 2>
BTM03284

>  <InChI>
InChI=1S/C8H8O6S/c1-6(9)13-7-3-2-4-8(5-7)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

>  <InChiKey>
DXGCGNDHWWNAJU-UHFFFAOYSA-N

>  <SMILES>
CC(=O)OC1=CC=CC(=C1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
1.0649

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03284

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZPKZRHERLGEKA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=O)OC1=CC=CC(=C1)O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3

>  <Precursor_InChIKey>
ZZPKZRHERLGEKA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 11.2583 0.0 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 O 6.0621 0.0 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 3.4641 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 0.866 0.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 30 C -0.866 0.0 0.0 0
M  V30 31 C 0.0 -1.4999 0.0 0
M  V30 32 C -1.732 -0.4999 0.0 0
M  V30 33 C -0.866 1.0 0.0 0
M  V30 34 C -0.866 -1.9999 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 C 0.0 1.4999 0.0 0
M  V30 37 C 0.0 2.5 0.0 0
M  V30 38 C 0.866 2.9999 0.0 0
M  V30 39 C 0.866 3.9999 0.0 0
M  V30 40 C 1.732 4.4999 0.0 0
M  V30 41 C 1.732 5.4999 0.0 0
M  V30 42 C 2.598 5.9999 0.0 0
M  V30 43 C 2.598 6.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 32 35
M  V30 35 1 33 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 44 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emSPC@@@DBNIMKODjamlbfbTTrVrRRRRRRTTRQRRRDTaQZjjjjjjjj`HJjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Msu~Os]|MsvHoS\}Mwq~Os\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03285

>  <Molecule Name 2>
BTM03285

>  <InChI>
InChI=1S/C31H52O12/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-31-28(34)26(32)27(33)29(43-31)30(35)36/h9-10,12-13,26-29,31-34H,2-8,11,14-23H2,1H3,(H,35,36)

>  <InChiKey>
IZEQOCTVERQHQF-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOC1=C(C=CC=C1)CCCCCCCCC)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H52O12

>  <Major_Isotope_Mass>
616.345877

>  <ALogP>
-2.8248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03285

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HRQQEXIVBZHHOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOC1=C(C=CC=C1)CCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3

>  <Precursor_InChIKey>
HRQQEXIVBZHHOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.7224 0.0 0.0 0
M  V30 2 O 15.2224 -0.866 0.0 0
M  V30 3 O 14.2224 0.866 0.0 0
M  V30 4 O 13.8564 -0.5 0.0 0
M  V30 5 O 15.5884 0.4999 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 12.1243 -0.5 0.0 0
M  V30 8 O 11.2583 0.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 O 6.0621 0.0 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 1.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 C 0.0 1.4999 0.0 0
M  V30 29 C 0.0 2.5 0.0 0
M  V30 30 C 0.866 2.9999 0.0 0
M  V30 31 C 0.866 3.9999 0.0 0
M  V30 32 C 1.732 4.4999 0.0 0
M  V30 33 C 1.732 5.4999 0.0 0
M  V30 34 C 2.598 5.9999 0.0 0
M  V30 35 C 2.598 6.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PIH@HDLBNEK@l`@cIICdddddddeEDdTddieejjjjjj@`jjh@@@ !BmGos^}\Bb@KWo]\Bu{wW@m^}upKWo]\Bu{wW@m^}upKWo]\Bu{wW@m^}_`CW?Gx?u?q~@M^}upKWo]\Bu{wW@m^}upH

>  <Molecule Name>
BTM03286

>  <Molecule Name 2>
BTM03286

>  <InChI>
InChI=1S/C25H44O9S/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)33-22-20-31-18-16-29-14-15-30-17-19-32-21-23-34-35(26,27)28/h9-10,12-13H,2-8,11,14-23H2,1H3,(H,26,27,28)

>  <InChiKey>
OLCQKAYIUSZHCW-UHFFFAOYSA-N

>  <SMILES>
C(COCCOCCOCCOCCOC1=C(C=CC=C1)CCCCCCCCC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H44O9S

>  <Major_Isotope_Mass>
520.270604

>  <ALogP>
-1.2289

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03286

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HRQQEXIVBZHHOQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCCOCCOCCOCCOC1=C(C=CC=C1)CCCCCCCCC)O

>  <Precursor_InChI>
InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3

>  <Precursor_InChIKey>
HRQQEXIVBZHHOQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.3137

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 21.6506 0.0 0.0 0
M  V30 17 C 20.7846 -0.5 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 19.0525 -0.5 0.0 0
M  V30 20 C 18.1865 0.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 O 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 O 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 O 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 O 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 O 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 O 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 O 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 42 C -0.866 0.0 0.0 0
M  V30 43 C 0.0 -1.4999 0.0 0
M  V30 44 C -1.732 -0.4999 0.0 0
M  V30 45 C -0.866 -1.9999 0.0 0
M  V30 46 C -1.732 -1.4999 0.0 0
M  V30 47 C -2.598 -1.9999 0.0 0
M  V30 48 C -2.598 -2.9999 0.0 0
M  V30 49 C -3.4641 -3.4999 0.0 0
M  V30 50 C -3.4641 -4.4999 0.0 0
M  V30 51 C -4.3301 -4.9999 0.0 0
M  V30 52 C -4.3301 -5.9999 0.0 0
M  V30 53 C -5.1961 -6.4999 0.0 0
M  V30 54 C -5.1961 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 2 43 45
M  V30 45 2 44 46
M  V30 46 1 46 47
M  V30 47 1 47 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 51 52
M  V30 52 1 52 53
M  V30 53 1 53 54
M  V30 54 1 9 11
M  V30 55 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef~p@`@@DBNIMKODjamghR^TfyYm_UUUUUUUUVUuUTQPvujjjjjjjjjjjjj@Bjjh@@@ !BRCuH?Gy_UswHw_x?ROr~wu_]rMuHwU_|_e}WwU_|U}uW?E_]U?qWwU_|U}uW@e_]U?qWwU_|U}uW@e_]U?qWwU\BU}uW?E_]U?qWwU\BU}w~_u\BEutw`u^Be{uW`i^}UxJWoU^Be{uW``

>  <Molecule Name>
BTM03287

>  <Molecule Name 2>
BTM03287

>  <InChI>
InChI=1S/C38H66O16/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)52-29-27-50-25-23-48-21-19-46-17-15-44-13-14-45-16-18-47-20-22-49-24-26-51-28-30-53-38-35(41)33(39)34(40)36(54-38)37(42)43/h9-12,33-36,38-41H,2-8,13-30H2,1H3,(H,42,43)

>  <InChiKey>
VUZYJTHRWMBQOQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H66O16

>  <Major_Isotope_Mass>
778.435086

>  <ALogP>
-3.1878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03287

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LFDLTLMEBDARLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H58O10/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)42-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33/h9-12,33H,2-8,13-30H2,1H3

>  <Precursor_InChIKey>
LFDLTLMEBDARLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
602.4029

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.1147 0.0 0.0 0
M  V30 2 O 25.6147 -0.866 0.0 0
M  V30 3 O 24.6147 0.866 0.0 0
M  V30 4 O 24.2487 -0.5 0.0 0
M  V30 5 O 25.9807 0.5 0.0 0
M  V30 6 C 23.3826 0.0 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0
M  V30 8 O 21.6506 0.0 0.0 0
M  V30 9 C 20.7846 -0.5 0.0 0
M  V30 10 C 19.9185 0.0 0.0 0
M  V30 11 O 19.0525 -0.5 0.0 0
M  V30 12 C 18.1865 0.0 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 16.4544 0.0 0.0 0
M  V30 15 C 15.5884 -0.5 0.0 0
M  V30 16 C 14.7224 0.0 0.0 0
M  V30 17 O 13.8564 -0.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 O 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 O 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 O 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 34 C -0.866 0.0 0.0 0
M  V30 35 C 0.0 -1.4999 0.0 0
M  V30 36 C -1.732 -0.4999 0.0 0
M  V30 37 C -0.866 -1.9999 0.0 0
M  V30 38 C -1.732 -1.4999 0.0 0
M  V30 39 C -2.598 -1.9999 0.0 0
M  V30 40 C -2.598 -2.9999 0.0 0
M  V30 41 C -3.4641 -3.4999 0.0 0
M  V30 42 C -3.4641 -4.4999 0.0 0
M  V30 43 C -4.3301 -4.9999 0.0 0
M  V30 44 C -4.3301 -5.9999 0.0 0
M  V30 45 C -5.1961 -6.4999 0.0 0
M  V30 46 C -5.1961 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 2 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 45 46
M  V30 46 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egWPKH@HDLBNEK@lfico`@cIICdddddddddddddeDeddddSRmUUUUUUUUUP@UUT@@@ !B\wbt~E_]rKvW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwY]|U}vW_E_]ewqWwPE?UpJWWS\CUpIWOU^BUsuW`e\}UxIWOU^B

>  <Molecule Name>
BTM03288

>  <Molecule Name 2>
BTM03288

>  <InChI>
InChI=1S/C32H58O13S/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)44-29-27-42-25-23-40-21-19-38-17-15-36-13-14-37-16-18-39-20-22-41-24-26-43-28-30-45-46(33,34)35/h9-12H,2-8,13-30H2,1H3,(H,33,34,35)

>  <InChiKey>
QYPWZCXRJQQDJJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H58O13S

>  <Major_Isotope_Mass>
682.359813

>  <ALogP>
-1.5919

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03288

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LFDLTLMEBDARLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

>  <Precursor_InChI>
InChI=1S/C32H58O10/c1-2-3-4-5-6-7-8-31-9-11-32(12-10-31)42-30-29-41-28-27-40-26-25-39-24-23-38-22-21-37-20-19-36-18-17-35-16-15-34-14-13-33/h9-12,33H,2-8,13-30H2,1H3

>  <Precursor_InChIKey>
LFDLTLMEBDARLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
602.4029

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 6.4951 1.4999 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.7499 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C 7.7942 2.2499 0.0 0
M  V30 15 C 3.8971 4.5 0.0 0
M  V30 16 C -2.598 -0.7499 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 O 9.0932 1.4999 0.0 0
M  V30 19 C 7.7942 3.7499 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 C 10.3923 2.2499 0.0 0
M  V30 22 O 6.4951 4.5 0.0 0
M  V30 23 C 9.0932 4.4999 0.0 0
M  V30 24 C -3.8971 -2.9999 0.0 0
M  V30 25 C 11.6913 1.4999 0.0 0
M  V30 26 C 10.3923 3.7499 0.0 0
M  V30 27 O 9.0932 5.9999 0.0 0
M  V30 28 C -5.1961 -2.2499 0.0 0
M  V30 29 C -3.8971 -4.4999 0.0 0
M  V30 30 O 11.6913 0.0 0.0 0
M  V30 31 O 12.9903 2.2499 0.0 0
M  V30 32 O 11.6913 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 11 15
M  V30 33 1 17 20
M  V30 34 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPI@@@DAHjekgodfVVVWV}emfUG@lfifhJ@HBbjjihH@@ !B_`CW?H`Bu{vH_Wx@u?q~Ox`Bb@KgOSx@bGu~@C_BM|Kp@g{_O`BHo]]}|GwW?H`B_m}~O}^}_`A~@Hb}bKt

>  <Molecule Name>
BTM03289

>  <Molecule Name 2>
BTM03289

>  <InChI>
InChI=1S/C23H26O9/c1-12(2)14-9-7-13(8-10-14)11-30-22(29)15-5-3-4-6-16(15)31-23-19(26)17(24)18(25)20(32-23)21(27)28/h3-10,12,17-20,23-26H,11H2,1-2H3,(H,27,28)

>  <InChiKey>
JGVAIDXQAMPXDF-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC=C(C(C)C)C=C1)C(=O)C=2C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26O9

>  <Major_Isotope_Mass>
446.157682

>  <ALogP>
1.7531

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03289

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AALXZHPCKJILAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC1=CC=C(C(C)C)C=C1)C(=O)C=2C(O)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3

>  <Precursor_InChIKey>
AALXZHPCKJILAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1255

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.2499 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 1.299 1.5 0.0 0
M  V30 10 O 3.8971 -2.9999 0.0 0
M  V30 11 C 1.299 -3.0 0.0 0
M  V30 12 C 6.4951 -2.9999 0.0 0
M  V30 13 O 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.7499 0.0 0
M  V30 15 O 2.598 2.2499 0.0 0
M  V30 16 C 0.0 2.25 0.0 0
M  V30 17 C 1.299 -4.5 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 19 C 7.7942 -2.2499 0.0 0
M  V30 20 C 7.7942 2.25 0.0 0
M  V30 21 C 2.598 3.75 0.0 0
M  V30 22 O -1.299 1.5 0.0 0
M  V30 23 C 0.0 3.75 0.0 0
M  V30 24 C 0.0 -5.25 0.0 0
M  V30 25 C -1.299 -3.0 0.0 0
M  V30 26 O 9.0932 -2.9999 0.0 0
M  V30 27 O 7.7942 3.75 0.0 0
M  V30 28 C 9.0932 1.5 0.0 0
M  V30 29 C 1.299 4.5 0.0 0
M  V30 30 C 3.8971 4.4999 0.0 0
M  V30 31 O -1.299 4.5 0.0 0
M  V30 32 O 0.0 -6.75 0.0 0
M  V30 33 C -1.299 -4.5 0.0 0
M  V30 34 C 9.0932 4.5 0.0 0
M  V30 35 O 9.0932 0.0 0.0 0
M  V30 36 C 10.3923 2.25 0.0 0
M  V30 37 O 1.299 6.0 0.0 0
M  V30 38 O 3.8971 5.9999 0.0 0
M  V30 39 O -2.598 -5.25 0.0 0
M  V30 40 C 9.0932 6.0 0.0 0
M  V30 41 C 10.3923 3.75 0.0 0
M  V30 42 O 11.6913 1.5 0.0 0
M  V30 43 O 7.7942 6.75 0.0 0
M  V30 44 O 10.3923 6.75 0.0 0
M  V30 45 O 11.6913 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 1 21 30
M  V30 30 1 23 31
M  V30 31 1 24 32
M  V30 32 2 24 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 30 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 1 34 41
M  V30 41 1 36 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 7 10
M  V30 46 1 14 19
M  V30 47 1 23 29
M  V30 48 1 25 33
M  V30 49 1 36 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpD`@@BICGJiegodRZVYU]S\bbbbTRbfbVTRRbfTJbQTubXdlRZNFAqEZdJbJ@j`jjbjjijH`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}_`CWoXb}bKu~Os\Bog?W_M]|bGsp_G{_U{tHO]^}_`CWoP`}u{wpo[x?_c?W_Ha|_m~~Owx@BCtHOP

>  <Molecule Name>
BTM03290

>  <Molecule Name 2>
BTM03290

>  <InChI>
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)27(43-13)44-23-16(33)14-11(41-22(23)7-1-2-9(30)10(31)3-7)4-8(29)5-12(14)42-26-21(38)18(35)19(36)24(45-26)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)

>  <InChiKey>
AQARFQZYQRQIPN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)OC4OC(C(O)C(O)C4O)C(O)=O)C1=O)OC5C(O)C(O)C(O)C(CO)O5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H28O18

>  <Major_Isotope_Mass>
640.127564

>  <ALogP>
-0.9961

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03290

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 C 6.9282 -1.4999 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 33 O 2.598 4.0 0.0 0
M  V30 34 O -1.732 -3.5 0.0 0
M  V30 35 O 7.7942 -1.9999 0.0 0
M  V30 36 C 6.9282 -0.4999 0.0 0
M  V30 37 C 8.6602 -1.4999 0.0 0
M  V30 38 O 6.0621 0.0 0.0 0
M  V30 39 C 7.7942 0.0 0.0 0
M  V30 40 C 9.5262 -1.9999 0.0 0
M  V30 41 C 8.6602 -0.4999 0.0 0
M  V30 42 O 7.7942 1.0 0.0 0
M  V30 43 O 9.5262 -2.9999 0.0 0
M  V30 44 O 10.3923 -1.4999 0.0 0
M  V30 45 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 7 10
M  V30 46 1 14 19
M  V30 47 1 22 26
M  V30 48 1 24 30
M  V30 49 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpD`@@BICGBamco`XTZYU]S\bbbbTRbfbJbRTrfRJeTTrbXdlRjfznYEZdJbJ@jBjbjjjijH`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}_`CWoXb}_c|w@ky?uwsW_Ha|U{tHO]^}_`CWoXb}oc}~O}]||Gq~wp`}u{wpoXa|_m~~Owx@BCtHOP

>  <Molecule Name>
BTM03291

>  <Molecule Name 2>
BTM03291

>  <InChI>
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)27(43-13)44-23-16(33)14-11(31)4-8(41-26-21(38)18(35)19(36)24(45-26)25(39)40)5-12(14)42-22(23)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)

>  <InChiKey>
KUHVZFKJXHIRDW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)O)C1=O)OC5C(O)C(O)C(O)C(CO)O5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H28O18

>  <Major_Isotope_Mass>
640.127564

>  <ALogP>
-0.9961

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03291

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 O -1.732 -3.5 0.0 0
M  V30 34 C -1.732 -4.5 0.0 0
M  V30 35 O -2.598 -5.0 0.0 0
M  V30 36 C -0.866 -5.0 0.0 0
M  V30 37 C -2.598 -6.0 0.0 0
M  V30 38 O 0.0 -4.5 0.0 0
M  V30 39 C -0.866 -6.0 0.0 0
M  V30 40 C -3.4641 -6.5 0.0 0
M  V30 41 C -1.732 -6.5 0.0 0
M  V30 42 O 0.0 -6.5 0.0 0
M  V30 43 O -4.3301 -6.0 0.0 0
M  V30 44 O -3.4641 -7.5 0.0 0
M  V30 45 O -1.732 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 7 10
M  V30 46 1 14 19
M  V30 47 1 22 26
M  V30 48 1 24 30
M  V30 49 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpD`@@BICGBamcgo`TZYU]S\bbbbTRbfbJbRTraQJbTTrbXdlRjfznYEZdJbJ@jBjbjjjijH`@@ !B_dCH@i_|rKu~PGy@esu~Wy\Br@JW?Gy_e?qW_Rb}_dCHoY\}?e}H@ox?rOsH?I\BJKuWO\b}_dCHo_y_?e?H@gy@U?ph@gy@RCw~@E\BJ@KH?I^}_dC~P@

>  <Molecule Name>
BTM03292

>  <Molecule Name 2>
BTM03292

>  <InChI>
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)27(43-13)44-23-16(33)14-10(31)4-8(29)5-12(14)41-22(23)7-1-2-11(9(30)3-7)42-26-21(38)18(35)19(36)24(45-26)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)

>  <InChiKey>
APOJGVHUFRJKFP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)OC4=C(C(=CC(=C4)O)O)C1=O)OC5C(O)C(O)C(O)C(CO)O5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H28O18

>  <Major_Isotope_Mass>
640.127564

>  <ALogP>
-0.9961

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03292

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 5.1961 -2.2499 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 1.299 1.4999 0.0 0
M  V30 10 O 3.8971 -2.9999 0.0 0
M  V30 11 C 1.299 -3.0 0.0 0
M  V30 12 C 6.4951 -2.9999 0.0 0
M  V30 13 O 6.4951 1.5 0.0 0
M  V30 14 C 7.7942 -0.7499 0.0 0
M  V30 15 O 2.598 2.2499 0.0 0
M  V30 16 C 0.0 2.25 0.0 0
M  V30 17 C 1.299 -4.5 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 19 C 7.7942 -2.2499 0.0 0
M  V30 20 C 2.598 3.7499 0.0 0
M  V30 21 O -1.299 1.5 0.0 0
M  V30 22 C 0.0 3.75 0.0 0
M  V30 23 C 0.0 -5.25 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 O 9.0932 -2.9999 0.0 0
M  V30 26 C 1.299 4.5 0.0 0
M  V30 27 C 3.8971 4.4999 0.0 0
M  V30 28 O -1.299 4.5 0.0 0
M  V30 29 O 0.0 -6.75 0.0 0
M  V30 30 C -1.299 -4.5 0.0 0
M  V30 31 O 1.299 6.0 0.0 0
M  V30 32 O 3.8971 5.9999 0.0 0
M  V30 33 C 1.299 -7.5 0.0 0
M  V30 34 O -2.598 -5.25 0.0 0
M  V30 35 O 1.299 -9.0 0.0 0
M  V30 36 C 2.598 -6.75 0.0 0
M  V30 37 C 2.598 -9.7499 0.0 0
M  V30 38 O 2.598 -5.2499 0.0 0
M  V30 39 C 3.8971 -7.4999 0.0 0
M  V30 40 C 2.598 -11.2499 0.0 0
M  V30 41 C 3.8971 -8.9999 0.0 0
M  V30 42 O 5.1961 -6.7499 0.0 0
M  V30 43 O 1.299 -12.0 0.0 0
M  V30 44 O 3.8971 -11.9999 0.0 0
M  V30 45 O 5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 7 10
M  V30 46 1 14 19
M  V30 47 1 22 26
M  V30 48 1 24 30
M  V30 49 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpD`@@BICGBamcgohTZYU]S\bbbbTRbfbJbRTraVQfTTrbXdlRjfznYEZdJbJ@jBjbjjjijH`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}_`CWoXb}_c|w@ky?uwsW_Ha|U{tHO]^}_`CWo[x?_c?W_M]|m{u~`C\BbGrw_M^}_hC~@Gx?MpHw@`

>  <Molecule Name>
BTM03293

>  <Molecule Name 2>
BTM03293

>  <InChI>
InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)27(43-13)44-23-16(33)14-10(31)4-8(29)5-12(14)41-22(23)7-1-2-9(30)11(3-7)42-26-21(38)18(35)19(36)24(45-26)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)

>  <InChiKey>
CDVHSTLDOXLSBG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(O)C=C2)OC4=C(C(=CC(=C4)O)O)C1=O)OC5C(O)C(O)C(O)C(CO)O5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H28O18

>  <Major_Isotope_Mass>
640.127564

>  <ALogP>
-0.9961

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03293

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -1.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -0.866 -2.9999 0.0 0
M  V30 14 O -1.732 -3.4999 0.0 0
M  V30 15 C 0.0 -3.4999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 O 0.866 -2.9999 0.0 0
M  V30 18 C 0.0 -4.4999 0.0 0
M  V30 19 C -0.866 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 C 1.732 -3.4999 0.0 0
M  V30 22 O 0.866 -4.9999 0.0 0
M  V30 23 C -0.866 -5.9999 0.0 0
M  V30 24 C -2.598 -5.9999 0.0 0
M  V30 25 O 1.732 -4.4999 0.0 0
M  V30 26 C 2.598 -2.9999 0.0 0
M  V30 27 O 0.0 -6.5 0.0 0
M  V30 28 C -1.732 -6.4999 0.0 0
M  V30 29 O -3.4641 -6.4999 0.0 0
M  V30 30 C 2.598 -4.9999 0.0 0
M  V30 31 O 2.598 -1.9999 0.0 0
M  V30 32 C 3.4641 -3.5 0.0 0
M  V30 33 C 3.4641 -4.4999 0.0 0
M  V30 34 C 2.598 -6.0 0.0 0
M  V30 35 O 4.3301 -2.9999 0.0 0
M  V30 36 O 4.3301 -4.9999 0.0 0
M  V30 37 O 1.732 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 11 12
M  V30 38 1 18 19
M  V30 39 1 24 28
M  V30 40 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPOH@HDLBAK@jaecgd\RP@cIIChhlmDhhddihdiYdeMHdnmo`UjB@ijBPjJjjbH@@ !BeZ}_Ehb}_`A~O}^}bKwW_Gx?_c~HoXb}bGq~Oxb}u{vHoWx?bGq~Owx?bKvHoPc}U{u~Oxa|bGq~Os\Bog}WoP`}u{v~Owx?

>  <Molecule Name>
BTM03294

>  <Molecule Name 2>
BTM03294

>  <InChI>
InChI=1S/C21H20O15S/c22-6-13-15(26)17(28)18(29)21(34-13)35-20-16(27)14-10(25)4-8(23)5-12(14)33-19(20)7-1-2-9(24)11(3-7)36-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)

>  <InChiKey>
YXZPJASIVFGNHX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(OS(O)(=O)=O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O15S

>  <Major_Isotope_Mass>
544.052291

>  <ALogP>
0.4133

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03294

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 -4.5 0.0 0
M  V30 2 O 0.9999 -4.5 0.0 0
M  V30 3 O -1.0 -4.4999 0.0 0
M  V30 4 O 0.0 -3.5 0.0 0
M  V30 5 O 0.0 -5.5 0.0 0
M  V30 6 C -0.866 -2.9999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 O -1.732 -1.4999 0.0 0
M  V30 9 C 0.0 -1.5 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 O -0.866 1.0 0.0 0
M  V30 18 C -4.3301 0.0 0.0 0
M  V30 19 C -3.4641 -1.4999 0.0 0
M  V30 20 O -5.1961 -0.4999 0.0 0
M  V30 21 C -4.3301 1.0 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 23 C -4.3301 -1.9999 0.0 0
M  V30 24 C -5.1961 -1.4999 0.0 0
M  V30 25 C -3.4641 1.5 0.0 0
M  V30 26 C -5.1961 1.5 0.0 0
M  V30 27 C -4.3301 -2.9999 0.0 0
M  V30 28 C -6.0621 -1.9999 0.0 0
M  V30 29 C -3.4641 2.5 0.0 0
M  V30 30 C -5.1961 2.5 0.0 0
M  V30 31 O -3.4641 -3.4999 0.0 0
M  V30 32 C -5.1961 -3.4999 0.0 0
M  V30 33 C -6.0621 -2.9999 0.0 0
M  V30 34 O -2.598 3.0 0.0 0
M  V30 35 C -4.3301 3.0 0.0 0
M  V30 36 O -6.9282 -3.4999 0.0 0
M  V30 37 O -4.3301 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 27 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 29 34
M  V30 34 2 29 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 12 14
M  V30 38 2 23 24
M  V30 39 1 30 35
M  V30 40 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPOH@HDLBNECG@ljgh\RP@cIICeDhidmMEDiddheKmKFnkd_`UjjjjijZ@@`bh@@@ !BraA@J]\B_c}~@M\B_`AWoS]|oc|w@gx@U{uW_X`BupI~@Hb}b@KW@gx?b@JHoWx@uwvHoX`BupKW@gx?b@JHoWx@uwvH@m\B

>  <Molecule Name>
BTM03295

>  <Molecule Name 2>
BTM03295

>  <InChI>
InChI=1S/C21H20O15S/c22-8-4-11(25)14-12(5-8)34-19(7-1-2-9(23)10(24)3-7)20(16(14)27)36-21-18(29)17(28)15(26)13(35-21)6-33-37(30,31)32/h1-5,13,15,17-18,21-26,28-29H,6H2,(H,30,31,32)

>  <InChiKey>
LYNVBDUILDOIRO-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(COS(O)(=O)=O)O4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O15S

>  <Major_Isotope_Mass>
544.052291

>  <ALogP>
0.7573

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03295

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 0.866 2.9999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 32 O 2.598 3.9999 0.0 0
M  V30 33 C -2.598 -2.0 0.0 0
M  V30 34 O -1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 10
M  V30 35 1 14 19
M  V30 36 1 22 26
M  V30 37 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPC@@@BICGBamcgoh\bbbbTRbfbJbRTraVSDebUTwUsTaTQPEPUTUTP@@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxc|u?rH?Gx?bGpH_U^}_`CWoXb}_c|w@ky?uwsW?Hc|U{tHO]^}_`CWo[x?_c?W_M]|

>  <Molecule Name>
BTM03296

>  <Molecule Name 2>
BTM03296

>  <InChI>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3

>  <InChiKey>
CQLRUIIRRZYHHS-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C2=CC(OC)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O12

>  <Major_Isotope_Mass>
478.111126

>  <ALogP>
1.0571

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03296

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
41110

>  <Precursor_SMILE>
C1(=C(C2=CC(O)=C(O)C=C2)OC3=C(C(=CC(=C3)O)O)C1=O)OC4C(O)C(O)C(O)C(CO)O4

>  <Precursor_InChI>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2

>  <Precursor_InChIKey>
OVSQVDMCBVZWGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
464.0954

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@L`PSdmVR[efu{WQJbejjjj@Bh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@Mwpw_Gx@uwpwOP

>  <Molecule Name>
BTM03297

>  <Molecule Name 2>
BTM03297

>  <InChI>
InChI=1S/C13H17NO7/c1-14-6-2-4-7(5-3-6)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-5,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
CAYVIVAODQZOON-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1NC)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.4309

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03297

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFIQGRISGKSVAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1NC)O

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3

>  <Precursor_InChIKey>
ZFIQGRISGKSVAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 N -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknB`MaLH@cIIChdliUZ`@h@@ !Bu@^KA?A|m{sp__A|_g?p__A}_g?p__A|

>  <Molecule Name>
BTM03298

>  <Molecule Name 2>
BTM03298

>  <InChI>
InChI=1S/C7H9NO4S/c1-8-6-2-4-7(5-3-6)12-13(9,10)11/h2-5,8H,1H3,(H,9,10,11)

>  <InChiKey>
QMJDEXCUIQJLGO-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1NC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H9NO4S

>  <Major_Isotope_Mass>
203.025229

>  <ALogP>
0.9785

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03298

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFIQGRISGKSVAG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1NC)O

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3

>  <Precursor_InChIKey>
ZFIQGRISGKSVAG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@NBtyNRu@DYEEDhcheELhfR}FBAbjjih`@@ !Bb@I~@Ha}u?rH@h`Bu{u~@Ha}u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM03299

>  <Molecule Name 2>
BTM03299

>  <InChI>
InChI=1S/C13H14O8S/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)5-3-1-2-4-6(5)22/h1-4,7-10,13-16,22H,(H,17,18)

>  <InChiKey>
JRTVFUJJCOAZPL-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(S)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O8S

>  <Major_Isotope_Mass>
330.040938

>  <ALogP>
0.1288

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03299

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(S)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

>  <Precursor_InChIKey>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 1.732 -1.4999 0.0 0
M  V30 6 O -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 O 1.732 1.5 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C 3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 10 16
M  V30 23 1 13 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@JZlyNRu@DYHhhhdhhmMXi^MF`jBibih`@@ !B_c?W?Ha}u{wWoWx@b@I~wwx?u?rH@m\B_`BH_]^}u{u~@Gx@_c?W@m\B

>  <Molecule Name>
BTM03300

>  <Molecule Name 2>
BTM03300

>  <InChI>
InChI=1S/C13H14O8S/c14-7-8(15)10(12(19)20)21-13(9(7)16)22-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

>  <InChiKey>
MKOGFXYWJLQJEP-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)O)=C(SC2C(C(O)C(C(O2)C(O)=O)O)O)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O8S

>  <Major_Isotope_Mass>
330.040938

>  <ALogP>
0.0597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03300

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(S)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

>  <Precursor_InChIKey>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -0.7499 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 5.1961 -2.25 0.0 0
M  V30 9 N 3.8971 0.0 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L`Ax{@HrJJIQGJMLDCEL@@ !B_c~H_]^}bOq~wwx?_`BH_]^}bOrH_Wx?b@H

>  <Molecule Name>
BTM03301

>  <Molecule Name 2>
BTM03301

>  <InChI>
InChI=1S/C9H9NO3S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)14/h1-4,14H,5H2,(H,10,13)(H,11,12)

>  <InChiKey>
QDRRQZLNASJSDH-UHFFFAOYSA-N

>  <SMILES>
C1(C(=O)NCC(O)=O)=C(S)C=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO3S

>  <Major_Isotope_Mass>
211.030314

>  <ALogP>
1.0944

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03301

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(=O)O)=C(S)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)

>  <Precursor_InChIKey>
NBOMNTLFRHMDEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0088

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -9.75 0.0 0
M  V30 2 C 3.8971 -9.0 0.0 0
M  V30 3 O 5.1961 -9.7499 0.0 0
M  V30 4 C 3.8971 -7.5 0.0 0
M  V30 5 O 5.1961 -6.75 0.0 0
M  V30 6 C 2.598 -6.75 0.0 0
M  V30 7 C 5.1961 -5.25 0.0 0
M  V30 8 O 1.299 -7.5 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 6.4951 -4.5 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 1.299 -4.5 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 O 3.8971 -2.9999 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.1961 -2.25 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 N 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@B`PSdmVzdwKMkwKzbTgKUUUTAAUP@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}U?rH@e_|uswWOU_|usuW?@

>  <Molecule Name>
BTM03302

>  <Molecule Name 2>
BTM03302

>  <InChI>
InChI=1S/C15H21NO8/c1-7-2-3-8(16-4-5-17)6-9(7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,6,10-13,15-20H,4-5H2,1H3,(H,21,22)

>  <InChiKey>
ZFJSQZUWLDBGHA-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(NCCO)=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO8

>  <Major_Isotope_Mass>
343.126717

>  <ALogP>
-0.2293

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03302

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(NCCO)=C1)C

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3

>  <Precursor_InChIKey>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -3.4999 0.0 0
M  V30 2 O 2.9641 -2.6339 0.0 0
M  V30 3 O 3.9641 -4.366 0.0 0
M  V30 4 O 4.3301 -2.9999 0.0 0
M  V30 5 O 2.598 -3.9999 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 -2.0 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@CPQ`g`AFRRGQQKYIVej@`j`@@ !Bu@^KA?A|mwspoWy?|Gsp_[^}|Owp_OA||Kwp_OB}

>  <Molecule Name>
BTM03303

>  <Molecule Name 2>
BTM03303

>  <InChI>
InChI=1S/C9H13NO5S/c1-7-2-3-8(10-4-5-11)6-9(7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H,12,13,14)

>  <InChiKey>
DXNKWANYOHJYEE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(NCCO)=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
1.1801

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03303

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(NCCO)=C1)C

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3

>  <Precursor_InChIKey>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 -1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 7.7942 0.7499 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 N 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 O -3.8971 0.0 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 15 16
M  V30 16 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@NPQ`e`AFRRGIJIJDsejj@H`@@ !BbscTNK^}|Kvw_K^}mwrwo[^|_g~wo[^}mwq~_{^}

>  <Molecule Name>
BTM03304

>  <Molecule Name 2>
BTM03304

>  <InChI>
InChI=1S/C9H13NO5S/c1-7-2-3-8(6-9(7)11)10-4-5-15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H,12,13,14)

>  <InChiKey>
VYKQKWAVKOXWEG-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(NCCOS(O)(=O)=O)=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
1.5241

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03304

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(NCCO)=C1)C

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3

>  <Precursor_InChIKey>
YGRFRBUGAPOJDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Pp@IY@`gMVR[efu{WXRhiZjjj`@j`@@ !Bb@JHoWx@upJH@gx@bKu~@M\Bb@JH@m^}_`CW?Ox?MwvWoS{_UwwW?Kx?

>  <Molecule Name>
BTM03305

>  <Molecule Name 2>
BTM03305

>  <InChI>
InChI=1S/C14H20N2O6/c1-16(2)8-5-3-7(4-6-8)15-13-11(19)9(17)10(18)12(22-13)14(20)21/h3-6,9-13,15,17-19H,1-2H3,(H,20,21)

>  <InChiKey>
AOBYFYUJSCYTIH-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N2O6

>  <Major_Isotope_Mass>
312.132136

>  <ALogP>
0.0025

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03305

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZORFPDSXLZWJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(N)C=C1)(C)C

>  <Precursor_InChI>
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

>  <Precursor_InChIKey>
BZORFPDSXLZWJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.1

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 N -3.8971 -2.9999 0.0 0
M  V30 12 C -5.1961 -2.2499 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkmH@DTDf^UvFVh@J`@@ !Bo`@H@e]|ROw~Op`BbOwHoTc|bGu~Oxc|

>  <Molecule Name>
BTM03306

>  <Molecule Name 2>
BTM03306

>  <InChI>
InChI=1S/C10H14N2O/c1-8(13)11-9-4-6-10(7-5-9)12(2)3/h4-7H,1-3H3,(H,11,13)

>  <InChiKey>
XZEJXEZIWLTFJR-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(NC(=O)C)C=C1)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O

>  <Major_Isotope_Mass>
178.110613

>  <ALogP>
1.471

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03306

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZORFPDSXLZWJF-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(N)C=C1)(C)C

>  <Precursor_InChI>
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

>  <Precursor_InChIKey>
BZORFPDSXLZWJF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.1

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 29.8778 -6.0 0.0 0
M  V30 2 C 29.8778 -4.4999 0.0 0
M  V30 3 O 31.1769 -3.7499 0.0 0
M  V30 4 C 28.5788 -3.75 0.0 0
M  V30 5 O 28.5788 -2.25 0.0 0
M  V30 6 C 27.2798 -4.5 0.0 0
M  V30 7 C 27.2798 -1.4999 0.0 0
M  V30 8 O 27.2798 -6.0 0.0 0
M  V30 9 C 25.9807 -3.7499 0.0 0
M  V30 10 N 27.2798 0.0 0.0 0 CHG=1
M  V30 11 C 25.9807 -2.25 0.0 0
M  V30 12 O 24.6817 -4.4999 0.0 0
M  V30 13 C 25.9807 -0.75 0.0 0
M  V30 14 C 28.5788 -0.75 0.0 0
M  V30 15 C 27.2798 1.4999 0.0 0
M  V30 16 O 24.6817 -1.5 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 29.8778 0.0 0.0 0
M  V30 19 C 28.5788 2.25 0.0 0
M  V30 20 N 23.3826 -0.75 0.0 0
M  V30 21 C 22.0836 0.0 0.0 0
M  V30 22 O 22.0836 1.5 0.0 0
M  V30 23 C 20.7846 -0.75 0.0 0
M  V30 24 C 19.4855 0.0 0.0 0
M  V30 25 C 18.1865 -0.75 0.0 0
M  V30 26 C 16.8874 0.0 0.0 0
M  V30 27 C 15.5884 -0.75 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 11.6913 0.0 0.0 0
M  V30 31 C 10.3923 -0.75 0.0 0
M  V30 32 C 9.0932 0.0 0.0 0
M  V30 33 C 7.7942 -0.75 0.0 0
M  V30 34 C 6.4951 0.0 0.0 0
M  V30 35 C 5.1961 -0.75 0.0 0
M  V30 36 C 3.8971 0.0 0.0 0
M  V30 37 C 2.598 -0.75 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en^TN@HIL`DBNMOJiIrJZIQSJQYKESIIIIIIIHQQjjjjjjfjjjjjh@@ !B_c?WoXa}b@I~Oxa}u{vH_X`B_c}~Oxa}|wbt^Ha}bOq_JYTPbGvH@gx@bGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH?Ha}b@JH_P

>  <Molecule Name>
BTM03307

>  <Molecule Name 2>
BTM03307

>  <InChI>
InChI=1S/C30H58N2O7/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(33)31-22-23-32(5-2,6-3)29-27(36)25(34)26(35)28(39-29)30(37)38/h25-29,34-36H,4-23H2,1-3H3,(H-,31,33,37,38)/p+1

>  <InChiKey>
XNLAHDKSFVGFAY-UHFFFAOYSA-O

>  <SMILES>
[N+](CC)(CC)(CCNC(=O)CCCCCCCCCCCCCCCCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H59N2O7

>  <Major_Isotope_Mass>
559.432227

>  <ALogP>
-7.5349

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03307

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKBOOQDFOWZSDC-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(CC)(CC)CCNC(=O)CCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C24H50N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26(5-2)6-3/h4-23H2,1-3H3,(H,25,27)

>  <Precursor_InChIKey>
KKBOOQDFOWZSDC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
382.3923

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C 1.299 -4.5 0.0 0
M  V30 11 C 3.8971 -4.4999 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C 2.598 -5.2499 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 O 2.598 -6.75 0.0 0
M  V30 17 C 3.8971 -7.5 0.0 0
M  V30 18 O 3.8971 -9.0 0.0 0
M  V30 19 C 5.1961 -6.75 0.0 0
M  V30 20 C 5.1961 -9.75 0.0 0
M  V30 21 O 5.1961 -5.25 0.0 0
M  V30 22 C 6.4951 -7.5 0.0 0
M  V30 23 C 5.1961 -11.25 0.0 0
M  V30 24 C 6.4951 -9.0 0.0 0
M  V30 25 O 7.7942 -6.75 0.0 0
M  V30 26 O 3.8971 -12.0 0.0 0
M  V30 27 O 6.4951 -12.0 0.0 0
M  V30 28 O 7.7942 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 11 14
M  V30 29 1 13 15
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@H}DhykvdrsJk~rs[JkF]WkT@@@UUUSPP@@ !Boe~W_T`}UpJ~Wzc|eww~PB`}\CuW@e\B\Os~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?D`B

>  <Molecule Name>
BTM03308

>  <Molecule Name 2>
BTM03308

>  <InChI>
InChI=1S/C19H18O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)27-12-8-6-10(7-9-12)18(25)26-11-4-2-1-3-5-11/h1-9,13-16,19-22H,(H,23,24)

>  <InChiKey>
NXTXNIAWIAVFNC-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)OC=3C=CC=CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O9

>  <Major_Isotope_Mass>
390.095082

>  <ALogP>
1.3291

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03308

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJLNWLVPAHNBQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(=O)OC=2C=CC=CC2

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H

>  <Precursor_InChIKey>
GJLNWLVPAHNBQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 10 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@r@HHpPu`AFRRGQIYSJIJRdyVh@Ih@@@@ !B]Gosny]|RHIWwPE?U?rWWS\CU?qWO[y_UxIWO[y_UxIWOU\}UxH

>  <Molecule Name>
BTM03309

>  <Molecule Name 2>
BTM03309

>  <InChI>
InChI=1S/C13H10O6S/c14-13(18-11-4-2-1-3-5-11)10-6-8-12(9-7-10)19-20(15,16)17/h1-9H,(H,15,16,17)

>  <InChiKey>
FYVBIKCYBPRLSD-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)OS(O)(=O)=O)(=O)OC=2C=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O6S

>  <Major_Isotope_Mass>
294.019809

>  <ALogP>
2.7385

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03309

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJLNWLVPAHNBQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)O)(=O)OC=2C=CC=CC2

>  <Precursor_InChI>
InChI=1S/C13H10O3/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9,14H

>  <Precursor_InChIKey>
GJLNWLVPAHNBQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0629

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.5 0.0 0
M  V30 2 N 6.9282 -0.5 0.0 0 CHG=1
M  V30 3 O 7.7942 0.0 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 N 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PhBHL@aUoI[t\xRcdfyg]UefvQRsUhHBjjjjZH@@ !B_e}WO\b}_e}H@e\}RKuHoT`BR@KHoT`BrKuH@kx@rCuH?Gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM03310

>  <Molecule Name 2>
BTM03310

>  <InChI>
InChI=1S/C14H18N2O10/c15-7-2-1-6(5-8(7)16(22)23)24-3-4-25-14-11(19)9(17)10(18)12(26-14)13(20)21/h1-2,5,9-12,14,17-19H,3-4,15H2,(H,20,21)

>  <InChiKey>
SCKONWBTYOQDOH-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCOC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18N2O10

>  <Major_Isotope_Mass>
374.096145

>  <ALogP>
-0.2711

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03310

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2

>  <Precursor_InChIKey>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 N 4.3301 -2.9999 0.0 0 CHG=1
M  V30 3 O 5.1961 -3.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 5.1961 -1.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 N 6.0621 -2.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 6.9282 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 O 7.7942 -2.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 8.6602 -1.5 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 9.5262 -2.0 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 O 7.7942 0.9999 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 24 O 9.5262 -3.0 0.0 0
M  V30 25 O 10.3923 -1.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 9 11
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PhBHL@cQ`u[t\xRcdfyeUmY[VQJbUhHHjjjjZH@@ !Bu{u~O}\B_`CWoXc|u?sW?Gx@u{wWo]_|bOsW?Gx@bKu~@M^}u?rH?Hc|u?sW_Wx@_`@

>  <Molecule Name>
BTM03311

>  <Molecule Name 2>
BTM03311

>  <InChI>
InChI=1S/C14H18N2O10/c17-3-4-25-6-1-2-7(8(5-6)16(23)24)15-13-11(20)9(18)10(19)12(26-13)14(21)22/h1-2,5,9-13,15,17-20H,3-4H2,(H,21,22)

>  <InChiKey>
UNFCKWLTVKIZPY-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18N2O10

>  <Major_Isotope_Mass>
374.096145

>  <ALogP>
-0.1243

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03311

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2

>  <Precursor_InChIKey>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 N -2.598 0.0 0.0 0 CHG=1
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0 CHG=-1
M  V30 18 N -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiQrBKQ`cAN^B@HmH^rRPyIQISQF\mUPACP@@ !B|wbt^M]}bKwW?M]}upKW_]\B_c?W_]]}u?q~Owx@u{wW_P

>  <Molecule Name>
BTM03312

>  <Molecule Name 2>
BTM03312

>  <InChI>
InChI=1S/C8H10N2O7S/c9-7-2-1-6(5-8(7)10(11)12)16-3-4-17-18(13,14)15/h1-2,5H,3-4,9H2,(H,13,14,15)

>  <InChiKey>
QVSUCUVBWBRJFQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10N2O7S

>  <Major_Isotope_Mass>
278.020872

>  <ALogP>
1.3248

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03312

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2

>  <Precursor_InChIKey>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 N 4.3301 -2.9999 0.0 0 CHG=1
M  V30 3 O 5.1961 -3.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 5.1961 -1.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 N 6.0621 -2.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 6.9282 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 O 6.9282 -0.5 0.0 0
M  V30 14 C 7.7942 -2.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqQPBHL@cQ`peGYEMEDdeLTISPPQMT@@@ !B_g~wo_A}_g?p_K]}|Gwp?Wy?|GspoOB}m?wpo_B||Kt

>  <Molecule Name>
BTM03313

>  <Molecule Name 2>
BTM03313

>  <InChI>
InChI=1S/C10H12N2O5/c1-7(14)11-9-3-2-8(17-5-4-13)6-10(9)12(15)16/h2-3,6,13H,4-5H2,1H3,(H,11,14)

>  <InChiKey>
VJPRTHLSBQKGCO-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC([N+]([O-])=O)=C(NC(=O)C)C=C1)CCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12N2O5

>  <Major_Isotope_Mass>
240.074621

>  <ALogP>
1.3442

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03313

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC([N+]([O-])=O)=C(N)C=C1)CCO

>  <Precursor_InChI>
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2

>  <Precursor_InChIKey>
UTHUZYBSSBFPES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.064

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 O 6.0621 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@J@JLEkpXi@DIRj|lvrYuUUUUST@@ !BrKuWOT`Be?sHoU\}R@J~@L`}R@I~Wxc|_dCHOT`}U?qH?D`B

>  <Molecule Name>
BTM03314

>  <Molecule Name 2>
BTM03314

>  <InChI>
InChI=1S/C10H18O8S/c11-1-3-19-4-2-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h5-8,10-14H,1-4H2,(H,15,16)

>  <InChiKey>
FPBKZYQYGYVIHE-UHFFFAOYSA-N

>  <SMILES>
C(CSCCO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8S

>  <Major_Isotope_Mass>
298.072239

>  <ALogP>
-1.9283

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03314

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CSCCO)O

>  <Precursor_InChI>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0401

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 S 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmTJPHSBT@c`cIICddejjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM03315

>  <Molecule Name 2>
BTM03315

>  <InChI>
InChI=1S/C4H10O5S2/c5-1-3-10-4-2-9-11(6,7)8/h5H,1-4H2,(H,6,7,8)

>  <InChiKey>
QNAUOFBUQMVAGE-UHFFFAOYSA-N

>  <SMILES>
C(CSCCO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S2

>  <Major_Isotope_Mass>
201.996965

>  <ALogP>
-0.3324

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03315

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CSCCO)O

>  <Precursor_InChI>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0401

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0 CHG=1
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.5 0.0 0
M  V30 8 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
daxDbFx@`IRi]jj`@ !Bmwsp_Gy?m?wp?[]||Gp

>  <Molecule Name>
BTM03316

>  <Molecule Name 2>
BTM03316

>  <InChI>
InChI=1S/C5H13O2S/c1-8(4-2-6)5-3-7/h6-7H,2-5H2,1H3/q+1

>  <InChiKey>
ZGIRYSDAVYIDJW-UHFFFAOYSA-N

>  <SMILES>
C(C[S+](CCO)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H13O2S

>  <Major_Isotope_Mass>
137.063626

>  <ALogP>
-0.7719

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03316

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CSCCO)O

>  <Precursor_InChI>
InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

>  <Precursor_InChIKey>
YODZTKMDCQEPHD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0401

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3776 -0.0932 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 5.0467 -0.8364 0.0 0
M  V30 4 C 3.5686 -1.4945 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 N 4.5467 -1.7024 0.0 0 CHG=1
M  V30 7 C 2.8254 -2.1636 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 4.9535 -2.6159 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 5.948 -2.7205 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 6.3547 -3.634 0.0 0
M  V30 14 C 6.5358 -1.9114 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 N 7.3492 -3.7385 0.0 0
M  V30 18 N 5.7669 -4.443 0.0 0
M  V30 19 N 7.5303 -2.016 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C 7.937 -2.9295 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 C 8.9316 -3.034 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 4 6
M  V30 31 1 19 23
M  V30 32 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RNHHJ@hdiGBimck`@bb\dTRRrRbbbRbLrTVEBSUPuLuUAQEQUMQ@@@ !B_TaKVq|YtcCwteoTPHyWo]HpU?q@ce^}_hARtJqGU?q~wu_|P@zMCp@N_hCRLJqGKD]W?AMXP@y@C`

>  <Molecule Name>
BTM03317

>  <Molecule Name 2>
BTM03317

>  <InChI>
InChI=1S/C18H24N4O7S/c1-8-11(30-7-22(8)6-10-5-20-9(2)21-16(10)19)3-4-28-18-14(25)12(23)13(24)15(29-18)17(26)27/h5,7,12-15,18,23-25H,3-4,6H2,1-2H3,(H2-,19,20,21,26,27)/p+1

>  <InChiKey>
QVRAJNZVMIZPAQ-UHFFFAOYSA-O

>  <SMILES>
S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCOC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N4O7S

>  <Major_Isotope_Mass>
441.144395

>  <ALogP>
-3.0985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03317

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCO

>  <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

>  <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.1123

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.7026 0.9945 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.6807 1.2024 0.0 0
M  V30 4 C 3.5116 -0.4067 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 N 4.1807 0.3364 0.0 0 CHG=1
M  V30 7 C 3.7195 -1.3848 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1752 0.2318 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 5.763 1.0408 0.0 0
M  V30 12 C 6.7575 0.9363 0.0 0
M  V30 13 C 5.3563 1.9544 0.0 0
M  V30 14 N 7.3453 1.7453 0.0 0
M  V30 15 N 7.1643 0.0228 0.0 0
M  V30 16 N 5.9441 2.7634 0.0 0
M  V30 17 C 6.9386 2.6589 0.0 0
M  V30 18 C 8.1588 -0.0817 0.0 0
M  V30 19 C 7.5264 3.4679 0.0 0
M  V30 20 O 8.5655 -0.9952 0.0 0
M  V30 21 C 8.7466 0.7273 0.0 0
M  V30 22 C 9.56 -1.0997 0.0 0
M  V30 23 O 8.3398 1.6408 0.0 0
M  V30 24 C 9.7411 0.6227 0.0 0
M  V30 25 C 9.9668 -2.0133 0.0 0
M  V30 26 C 10.1478 -0.2907 0.0 0
M  V30 27 O 10.3289 1.4317 0.0 0
M  V30 28 O 9.379 -2.8223 0.0 0
M  V30 29 O 10.9613 -2.1178 0.0 0
M  V30 30 O 11.1424 -0.3952 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 4 6
M  V30 31 1 16 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RNHHJKGOILfemck`@bbTieW^YW[YmgBcpKjZfZj@`jjjfh`@@ !Bo]_@f]S[wsFNwyf_DqbHo]|q_c~H_]^}_c~H@gx?u{vHoWx?_c~H?Ha}_`BH_Wx?b@JH@m^}bGvHoP

>  <Molecule Name>
BTM03318

>  <Molecule Name 2>
BTM03318

>  <InChI>
InChI=1S/C18H24N4O7S/c1-8-11(3-4-23)30-7-22(8)6-10-5-19-9(2)20-16(10)21-17-14(26)12(24)13(25)15(29-17)18(27)28/h5,7,12-15,17,23-26H,3-4,6H2,1-2H3,(H-,19,20,21,27,28)/p+1

>  <InChiKey>
DMUJSAGMDUOARZ-UHFFFAOYSA-O

>  <SMILES>
S1C(=C([N+](CC=2C(=NC(=NC2)C)NC3OC(C(O)C(O)C3O)C(O)=O)=C1)C)CCO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N4O7S

>  <Major_Isotope_Mass>
441.144395

>  <ALogP>
-2.9517

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03318

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCO

>  <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

>  <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.1123

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 S -0.9135 -0.0932 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0
M  V30 11 C -1.5826 -0.8364 0.0 0
M  V30 12 N -1.0826 -1.7024 0.0 0 CHG=1
M  V30 13 C 0.6386 -2.1636 0.0 0
M  V30 14 C -1.4894 -2.6159 0.0 0
M  V30 15 C -0.9016 -3.4249 0.0 0
M  V30 16 C -1.3083 -4.3385 0.0 0
M  V30 17 C 0.0928 -3.3204 0.0 0
M  V30 18 N -0.7205 -5.1475 0.0 0
M  V30 19 N -2.3028 -4.443 0.0 0
M  V30 20 N 0.6806 -4.1294 0.0 0
M  V30 21 C 0.2739 -5.043 0.0 0
M  V30 22 C 0.8617 -5.852 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 11 12
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}HQDMQSfBLD@DBBMSddarTRfrbbQUkIUjjZj@`d@@ !BGpZn@H@NcX?RtH@NtmA}bL@feHRN`HQKbOrH_X`B_c~HoWx@bGu~Oxa}

>  <Molecule Name>
BTM03319

>  <Molecule Name 2>
BTM03319

>  <InChI>
InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19)/p+1

>  <InChiKey>
DXANYXRZRNXGSC-UHFFFAOYSA-O

>  <SMILES>
S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N4O4S2

>  <Major_Isotope_Mass>
345.069122

>  <ALogP>
-1.5026

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03319

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C(=C([N+](CC=2C(=NC(=NC2)C)N)=C1)C)CCO

>  <Precursor_InChI>
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1

>  <Precursor_InChIKey>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.1123

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 O -6.1472 -1.809 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 20
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffc`H@I@PSfkIjdwKMkvmheQrVkUUUT@QTP@@ !Bb@JHoWx@u?rH@gx@bKu~@M_|bOrH?M^}_`CW@gx?u{wWoV?j_c?cqv~e

>  <Molecule Name>
BTM03320

>  <Molecule Name 2>
BTM03320

>  <InChI>
InChI=1S/C13H15NO8/c15-8-9(16)11(13(18)19)22-12(10(8)17)14-5-1-2-6-7(3-5)21-4-20-6/h1-3,8-12,14-17H,4H2,(H,18,19)

>  <InChiKey>
HEONUSHFLKCIDU-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(OC1)C=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO8

>  <Major_Isotope_Mass>
313.079766

>  <ALogP>
-0.2642

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03320

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGNXYCFREOZBOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(OC1)C=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2

>  <Precursor_InChIKey>
XGNXYCFREOZBOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -4.0246 -0.2864 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -4.9063 -1.4999 0.0 0
M  V30 13 O -4.0246 -2.7135 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 9 11
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dk^L@DBSRYyVtUtvh@bb@@ !B_`CW@hc|uwwW?Gx?uwwW_V?j_c|Sqv~e

>  <Molecule Name>
BTM03321

>  <Molecule Name 2>
BTM03321

>  <InChI>
InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)

>  <InChiKey>
CGLCDOZYDURWIG-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(OC1)C=C(NC(=O)C)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO3

>  <Major_Isotope_Mass>
179.058243

>  <ALogP>
1.2043

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03321

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGNXYCFREOZBOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(OC1)C=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2

>  <Precursor_InChIKey>
XGNXYCFREOZBOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.0476

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 -4.4999 0.0 0
M  V30 2 C 6.4951 -2.9999 0.0 0
M  V30 3 N 7.7942 -2.2499 0.0 0
M  V30 4 C 5.1961 -2.2499 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 9.0932 -2.9999 0.0 0
M  V30 7 C 5.1961 -0.7499 0.0 0
M  V30 8 C 3.8971 -2.9999 0.0 0
M  V30 9 O 9.0932 0.0 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 C 9.0932 -4.5 0.0 0
M  V30 12 C 10.3923 -2.2499 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -2.2499 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 10.3923 -5.25 0.0 0
M  V30 17 C 7.7942 -5.2499 0.0 0
M  V30 18 C 11.6913 -2.9999 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 3.8971 1.5 0.0 0
M  V30 21 C 5.1961 2.25 0.0 0
M  V30 22 C 11.6913 -4.4999 0.0 0
M  V30 23 N 1.299 0.0 0.0 0
M  V30 24 C 12.9903 -5.2499 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 26 O -1.299 0.0 0.0 0
M  V30 27 C 0.0 -2.25 0.0 0
M  V30 28 C -2.598 -0.7499 0.0 0
M  V30 29 O 1.299 -3.0 0.0 0
M  V30 30 C -1.299 -2.9999 0.0 0
M  V30 31 C -3.8971 0.0 0.0 0
M  V30 32 C -2.598 -2.2499 0.0 0
M  V30 33 O -1.299 -4.4999 0.0 0
M  V30 34 O -3.8971 1.5 0.0 0
M  V30 35 O -5.1961 -0.7499 0.0 0
M  V30 36 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 2 15 21
M  V30 21 2 16 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 7 10
M  V30 37 2 14 19
M  V30 38 1 18 22
M  V30 39 1 20 21
M  V30 40 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQTA@@DF`AIc`XT\\bbbbbbVTRfQJtRbfTSDebTUVQUwsU@p@D@EUUUM@D@@@ !Bu{wW@gx?u{u~@M^}bKwW@gx?bOsW?Gx?_c?WoWx@bKu~@Hb}u{u~O}\B_c}~@Hb}_c~H@ha}_`BH_Wx?bOrH@m^}bKvHoP

>  <Molecule Name>
BTM03322

>  <Molecule Name 2>
BTM03322

>  <InChI>
InChI=1S/C26H24N2O8/c1-11-6-9-17(12(2)10-11)28-24(32)14-5-3-4-13-16(8-7-15(18(13)14)25(28)33)27-23-21(31)19(29)20(30)22(36-23)26(34)35/h3-10,19-23,27,29-31H,1-2H3,(H,34,35)

>  <InChiKey>
SDXHALOBMXJMGX-UHFFFAOYSA-N

>  <SMILES>
O=C1N(C(=O)C=2C=3C(=C(NC4OC(C(O)C(O)C4O)C(O)=O)C=CC13)C=CC2)C5=C(C=C(C=C5)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24N2O8

>  <Major_Isotope_Mass>
492.153266

>  <ALogP>
2.3487

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03322

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FQLZTPSAVDHUKS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N(C(=O)C=2C=3C(=C(N)C=CC13)C=CC2)C4=C(C=C(C=C4)C)C

>  <Precursor_InChI>
InChI=1S/C20H16N2O2/c1-11-6-9-17(12(2)10-11)22-19(23)14-5-3-4-13-16(21)8-7-15(18(13)14)20(22)24/h3-10H,21H2,1-2H3

>  <Precursor_InChIKey>
FQLZTPSAVDHUKS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.1211

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkYR[efu{eaJRUjjjj@bH@@ !BJCth@gz_EsthO_y_J@J~gy\}JCwHOQ\B_i~WOWx@ypK~gq\Besu~@@

>  <Molecule Name>
BTM03323

>  <Molecule Name 2>
BTM03323

>  <InChI>
InChI=1S/C13H16O8/c1-5-6(14)3-2-4-7(5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
IACQBSSUTNSWJA-UHFFFAOYSA-N

>  <SMILES>
CC1=C(O)C=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
0.1066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03323

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZTMADXFOCUXMJE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(O)C=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZTMADXFOCUXMJE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 3.75 0.0 0
M  V30 2 N 5.1961 2.2499 0.0 0 CHG=1
M  V30 3 O 3.8971 1.5 0.0 0 CHG=-1
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 N 5.1961 -0.75 0.0 0
M  V30 8 C 7.7942 -0.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 N 10.3923 2.25 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 10.3923 3.75 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 11.6913 4.5 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 O 11.6913 6.0 0.0 0
M  V30 19 O -1.299 0.0 0.0 0
M  V30 20 C 0.0 -2.2499 0.0 0
M  V30 21 C -2.598 -0.7499 0.0 0
M  V30 22 O 1.299 -3.0 0.0 0
M  V30 23 C -1.299 -2.9999 0.0 0
M  V30 24 C -3.8971 0.0 0.0 0
M  V30 25 C -2.598 -2.2499 0.0 0
M  V30 26 O -1.299 -4.4999 0.0 0
M  V30 27 O -3.8971 1.5 0.0 0
M  V30 28 O -5.1961 -0.7499 0.0 0
M  V30 29 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkophBHLtAChikM^speGIMsJkjk[MlbTt[PPQUUUUTtP@@ !BUsvW@gy_rKuWOT`B_m}~w|b}UsuWOT`Be?sHoU\}R@JW@kx@rCuH?Gy_bOq~PL`}RCuW?Dc|r@H

>  <Molecule Name>
BTM03324

>  <Molecule Name 2>
BTM03324

>  <InChI>
InChI=1S/C16H23N3O10/c20-5-3-17-8-1-2-9(10(7-8)19(26)27)18-4-6-28-16-13(23)11(21)12(22)14(29-16)15(24)25/h1-2,7,11-14,16-18,20-23H,3-6H2,(H,24,25)

>  <InChiKey>
DNTPULKNJAILGZ-UHFFFAOYSA-N

>  <SMILES>
O(CCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23N3O10

>  <Major_Isotope_Mass>
417.138344

>  <ALogP>
-0.4301

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03324

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2

>  <Precursor_InChIKey>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1062

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.5 0.0 0
M  V30 2 N 6.9282 -0.5 0.0 0 CHG=1
M  V30 3 O 7.7942 0.0 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 N 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 N 3.4641 -0.5 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 O 7.7942 3.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 9 11
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkophBHLtAC`ikM^speGIMsJkkkKMlbTt[PPQUUUUTtP@@ !BepIWOWy@epIH@e\}_hA~`I\BR@IH@e\}rKvW@d`BrKuH@kx@rCuH@gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM03325

>  <Molecule Name 2>
BTM03325

>  <InChI>
InChI=1S/C16H23N3O10/c20-5-3-18-9-2-1-8(7-10(9)19(26)27)17-4-6-28-16-13(23)11(21)12(22)14(29-16)15(24)25/h1-2,7,11-14,16-18,20-23H,3-6H2,(H,24,25)

>  <InChiKey>
YMBLMEDDGJIQGA-UHFFFAOYSA-N

>  <SMILES>
OCCNC1=C([N+]([O-])=O)C=C(NCCOC2OC(C(O)=O)C(C(C2O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23N3O10

>  <Major_Isotope_Mass>
417.138344

>  <ALogP>
-0.4301

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03325

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2

>  <Precursor_InChIKey>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1062

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 N -0.866 1.0 0.0 0 CHG=1
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 0.0 1.5 0.0 0
M  V30 16 O -1.732 1.5 0.0 0 CHG=-1
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 N -2.598 -1.9999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 20 C -3.4641 -3.4999 0.0 0
M  V30 21 O -3.4641 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuqrBNZcAFBN|T@Qj_]ddarRbbTURU`kUTDCET@@@ !B|wbt^M^}bKwW@m^}u?sWo]_|_c}~@M^}u{vH?M_|_c?Wo]\Bu{wW?@

>  <Molecule Name>
BTM03326

>  <Molecule Name 2>
BTM03326

>  <InChI>
InChI=1S/C10H15N3O7S/c14-5-3-11-8-1-2-9(10(7-8)13(15)16)12-4-6-20-21(17,18)19/h1-2,7,11-12,14H,3-6H2,(H,17,18,19)

>  <InChiKey>
SUJWLRFYVQNDRQ-UHFFFAOYSA-N

>  <SMILES>
O(CCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15N3O7S

>  <Major_Isotope_Mass>
321.063071

>  <ALogP>
1.1658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03326

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2

>  <Precursor_InChIKey>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1062

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 N -2.598 0.0 0.0 0 CHG=1
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0 CHG=-1
M  V30 18 N -2.598 -1.9999 0.0 0
M  V30 19 C -2.598 -2.9999 0.0 0
M  V30 20 C -3.4641 -3.4999 0.0 0
M  V30 21 O -3.4641 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuqrBNVcAFB^BT@QZP}ddarRbRfbJQgKUT@PuT@@@ !BPA[JK}^}_`A~O}^}_c?WoWx?u?sWo]^}_c?W?M^}bKwWo]_|u{wW?@

>  <Molecule Name>
BTM03327

>  <Molecule Name 2>
BTM03327

>  <InChI>
InChI=1S/C10H15N3O7S/c14-5-3-12-9-2-1-8(7-10(9)13(15)16)11-4-6-20-21(17,18)19/h1-2,7,11-12,14H,3-6H2,(H,17,18,19)

>  <InChiKey>
ISINEFOZMHGEQZ-UHFFFAOYSA-N

>  <SMILES>
OCCNC1=C([N+]([O-])=O)C=C(NCCOS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15N3O7S

>  <Major_Isotope_Mass>
321.063071

>  <ALogP>
1.1658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03327

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCNC1=C([N+]([O-])=O)C=C(NCCO)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15N3O4/c14-5-3-11-8-1-2-9(12-4-6-15)10(7-8)13(16)17/h1-2,7,11-12,14-15H,3-6H2

>  <Precursor_InChIKey>
HWQZRURILVPDGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
241.1062

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 O 19.4855 0.0 0.0 0
M  V30 18 C 20.7846 -2.25 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 O 18.1865 -2.25 0.0 0
M  V30 21 C 16.8874 0.0 0.0 0
M  V30 22 O 15.5884 -0.75 0.0 0
M  V30 23 C 16.8874 1.5 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPC@@@DBNIMKG@ljalbfbTTrVabttVfRRRRPbcUUUTuSUMUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwq~Os\}_c?W_C\}_`CW_Gx@MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03328

>  <Molecule Name 2>
BTM03328

>  <InChI>
InChI=1S/C24H40O12/c1-4-5-6-7-8-9-10-11-12-13-16(25)33-14(2)22(31)34-15(3)23(32)36-24-19(28)17(26)18(27)20(35-24)21(29)30/h14-15,17-20,24,26-28H,4-13H2,1-3H3,(H,29,30)

>  <InChiKey>
RJDFQGRSTCLYTB-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O12

>  <Major_Isotope_Mass>
520.251977

>  <ALogP>
-4.9417

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03328

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOHBGMDQHXJADT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)

>  <Precursor_InChIKey>
AOHBGMDQHXJADT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.2198

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -2.25 0.0 0
M  V30 2 C 18.1865 -0.75 0.0 0
M  V30 3 O 19.4855 0.0 0.0 0
M  V30 4 C 16.8874 0.0 0.0 0
M  V30 5 C 20.7846 -0.75 0.0 0
M  V30 6 O 15.5884 -0.75 0.0 0
M  V30 7 C 16.8874 1.5 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 C 20.7846 -2.25 0.0 0
M  V30 10 C 14.2894 0.0 0.0 0
M  V30 11 O 22.0836 1.5 0.0 0
M  V30 12 N 23.3826 -0.75 0.0 0
M  V30 13 O 14.2894 1.5 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 24.6817 0.0 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 25.9807 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 O 27.2798 0.0 0.0 0
M  V30 20 O 25.9807 -2.2499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{ap@M@QQQdyrJIQQZZ[IJHiIIMUULuTuUU@@@ !B_`BH@m\BbGwW_Wx@b@I~O}\B_`BH_Wx@uwvH@m\BbGwW_Wx?b@KW@m]}upKW_]\BuwwW@m]}

>  <Molecule Name>
BTM03329

>  <Molecule Name 2>
BTM03329

>  <InChI>
InChI=1S/C20H35NO7/c1-4-5-6-7-8-9-10-11-12-13-18(24)27-16(3)20(26)28-15(2)19(25)21-14-17(22)23/h15-16H,4-14H2,1-3H3,(H,21,25)(H,22,23)

>  <InChiKey>
JBLWWRGJRVPUAJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO7

>  <Major_Isotope_Mass>
401.241352

>  <ALogP>
-3.9761

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03329

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOHBGMDQHXJADT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)

>  <Precursor_InChIKey>
AOHBGMDQHXJADT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
344.2198

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9904 -0.75 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 O 11.6913 1.5 0.0 0
M  V30 4 C 10.3923 -0.75 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 6.4952 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 9.0932 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 6.4952 -3.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 O 1.299 0.0 0.0 0
M  V30 18 C 1.848 -2.049 0.0 0
M  V30 19 C 3.348 -2.049 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@H@@HIrVkAR[efu}iDijjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswsnCRxuwp

>  <Molecule Name>
BTM03330

>  <Molecule Name 2>
BTM03330

>  <InChI>
InChI=1S/C12H22O8/c1-12(2,18-3)4-5-19-11-8(15)6(13)7(14)9(20-11)10(16)17/h6-9,11,13-15H,4-5H2,1-3H3,(H,16,17)

>  <InChiKey>
SFXGOIKYOZRWJY-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)(OC)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H22O8

>  <Major_Isotope_Mass>
294.131468

>  <ALogP>
-1.8391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03330

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MFKRHJVUCZRDTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)(OC)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3

>  <Precursor_InChIKey>
MFKRHJVUCZRDTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 O 7.0442 -2.049 0.0 0
M  V30 3 O 8.5442 0.549 0.0 0
M  V30 4 O 6.4952 0.0 0.0 0
M  V30 5 O 9.0933 -1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 1.848 -2.049 0.0 0
M  V30 11 C 3.348 -2.049 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dctJ`HSBD@cIICdiDmUUP@@ !Bv?BD|@AcOvL@[@Ac@Fp@X}opaO@@[@

>  <Molecule Name>
BTM03331

>  <Molecule Name 2>
BTM03331

>  <InChI>
InChI=1S/C6H14O5S/c1-6(2,10-3)4-5-11-12(7,8)9/h4-5H2,1-3H3,(H,7,8,9)

>  <InChiKey>
JISJJAVQJHHKQL-UHFFFAOYSA-N

>  <SMILES>
C(CC(C)(OC)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H14O5S

>  <Major_Isotope_Mass>
198.056195

>  <ALogP>
-0.2432

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03331

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MFKRHJVUCZRDTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)(OC)C)O

>  <Precursor_InChI>
InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3

>  <Precursor_InChIKey>
MFKRHJVUCZRDTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.0993

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 O 17.3205 -1.4999 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 N 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 15.5884 -1.5 0.0 0
M  V30 20 O 14.7224 1.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZXI@@@`DBNIMKGLlbfbTTrVaTTJRRRRRRRDTZjjjfjZjjZjj`HMh !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwOWx@_c?W_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM03332

>  <Molecule Name 2>
BTM03332

>  <InChI>
InChI=1S/C27H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(29)28(2)19-21(30)36-27-24(33)22(31)23(32)25(37-27)26(34)35/h10-11,22-25,27,31-33H,3-9,12-19H2,1-2H3,(H,34,35)/b11-10+

>  <InChiKey>
XHBLGFSUCFZCJB-ZHACJKMWSA-N

>  <SMILES>
C(CN(C)C(CCCCCCC/C=C/CCCCCCCC)=O)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H47NO9

>  <Major_Isotope_Mass>
529.325082

>  <ALogP>
-4.8792

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03332

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

>  <Precursor_SMILE>
C(CN(C)C(CCCCCCC/C=C/CCCCCCCC)=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+

>  <Precursor_InChIKey>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

>  <Precursor_Major_Isotope_Mass>
353.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.75 0.0 0
M  V30 2 C 29.8778 0.0 0.0 0
M  V30 3 O 29.8778 1.4999 0.0 0
M  V30 4 C 28.5788 -0.75 0.0 0
M  V30 5 N 27.2798 0.0 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 O 25.9807 -2.2499 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 N 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.25 0.0 0
M  V30 12 O 22.0836 1.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 C 19.4855 0.0 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgPP@BB@aflbfRfTTJRRRRRRRZijfjjfjj`Ps@ !B_c~H_]]}u?sW_Wx?u?sW_]\B_c}~@M]}upKW_]\BuwwW?M]}u?sW_]\BuwwW@m]}upKW_]\Buwt

>  <Molecule Name>
BTM03333

>  <Molecule Name 2>
BTM03333

>  <InChI>
InChI=1S/C23H42N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25(2)20-21(26)24-19-23(28)29/h10-11H,3-9,12-20H2,1-2H3,(H,24,26)(H,28,29)/b11-10+

>  <InChiKey>
UWTMUQJAIWGMJB-ZHACJKMWSA-N

>  <SMILES>
C(CN(C)C(CCCCCCC/C=C/CCCCCCCC)=O)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42N2O4

>  <Major_Isotope_Mass>
410.314458

>  <ALogP>
-3.9136

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03333

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

>  <Precursor_SMILE>
C(CN(C)C(CCCCCCC/C=C/CCCCCCCC)=O)(=O)O

>  <Precursor_InChI>
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+

>  <Precursor_InChIKey>
DIOYAVUHUXAUPX-ZHACJKMWSA-N

>  <Precursor_Major_Isotope_Mass>
353.2929

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -3.4641 -0.4999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`hBH@PKU`ejwlIQrS\k[llvsrT\m@DUUUTtP@@ !BR@I~PLb}R@I~w|b}rKuH@g{__dCHoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH?@

>  <Molecule Name>
BTM03334

>  <Molecule Name 2>
BTM03334

>  <InChI>
InChI=1S/C13H15NO10/c1-22-7-4-5(14(20)21)2-3-6(7)23-13-10(17)8(15)9(16)11(24-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
HDGNHTXYZQFMRM-UHFFFAOYSA-N

>  <SMILES>
O=[N+]([O-])C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO10

>  <Major_Isotope_Mass>
345.069596

>  <ALogP>
0.59

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03334

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZLVFLOBTPURLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+]([O-])C1=CC=C(O)C(OC)=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3

>  <Precursor_InChIKey>
IZLVFLOBTPURLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0375

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 N -3.8971 -2.9999 0.0 0 CHG=1
M  V30 15 O -5.1961 -2.2499 0.0 0
M  V30 16 O -3.8971 -4.4999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aarBKPQ``g^@DVgwYIH]EDdUEFVhHHf@@@ !B|wbt^Hb}uwvH?Ha}_`A~Ox`BbOsW_Wx@bOq~@Hb}

>  <Molecule Name>
BTM03335

>  <Molecule Name 2>
BTM03335

>  <InChI>
InChI=1S/C7H7NO7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)

>  <InChiKey>
MFRKYYTWFPXGNE-UHFFFAOYSA-N

>  <SMILES>
O=[N+]([O-])C1=CC=C(OS(O)(=O)=O)C(OC)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7NO7S

>  <Major_Isotope_Mass>
248.994323

>  <ALogP>
1.9994

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03335

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZLVFLOBTPURLP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+]([O-])C1=CC=C(O)C(OC)=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3

>  <Precursor_InChIKey>
IZLVFLOBTPURLP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0375

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 S 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 0.866 -1.9999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 O 0.0 -3.4999 0.0 0
M  V30 18 C 1.732 -3.5 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 Cl -0.866 -2.9999 0.0 0
M  V30 21 C 0.0 -4.4999 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -4.5 0.0 0
M  V30 24 C -0.866 -4.9999 0.0 0
M  V30 25 C 0.866 -4.9999 0.0 0
M  V30 26 O 2.598 -5.0 0.0 0
M  V30 27 O -1.732 -4.4999 0.0 0
M  V30 28 O -0.866 -5.9999 0.0 0
M  V30 29 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 6 8
M  V30 30 1 16 19
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk@K@IVCVZ}gADLBLqFQQISIQJISIJFYQTyyKQpAEAPTUUSPP@@ !B_c~H_]^}_c}~Oxa}u{vH@gx?_`BH_]^}u?rH@h`BM?s~wxa}bGwWoTa}mwuW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM03336

>  <Molecule Name 2>
BTM03336

>  <InChI>
InChI=1S/C18H16Cl2O8S/c19-7-1-3-9(21)11(5-7)29-12-6-8(20)2-4-10(12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h1-6,13-16,18,21-24H,(H,25,26)

>  <InChiKey>
VIFAFKFGPYBSTQ-UHFFFAOYSA-N

>  <SMILES>
S(C1=CC(Cl)=CC=C1O)C2=CC(Cl)=CC=C2OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16Cl2O8S

>  <Major_Isotope_Mass>
461.994294

>  <ALogP>
3.4498

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03336

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANUSOIHIIPAHJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=CC(Cl)=CC=C1O)C2=CC(Cl)=CC=C2O

>  <Precursor_InChI>
InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H

>  <Precursor_InChIKey>
ANUSOIHIIPAHJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.9622

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 S 0.866 0.0 0.0 0 CHG=1
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O 0.866 -1.9999 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 O 2.598 0.9999 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 0.0 2.5 0.0 0
M  V30 17 C 0.866 3.0 0.0 0
M  V30 18 Cl -0.866 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 6 8
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdy@cDEVADLBHqCIrJIJZIPqYTyxL@QTDA@@@ !BbKvH?Gx?bKvHoX`B_c}~@Hb}bKwW@hc|u{u~@Gx@bOrH?@

>  <Molecule Name>
BTM03337

>  <Molecule Name 2>
BTM03337

>  <InChI>
InChI=1S/C13H10Cl2O2S/c1-18(12-6-8(14)2-4-10(12)16)13-7-9(15)3-5-11(13)17/h2-7H,1H3,(H-,16,17)/p+1

>  <InChiKey>
IWIYGUVTWPHHFN-UHFFFAOYSA-O

>  <SMILES>
[S+](C1=CC(Cl)=CC=C1O)(C2=CC(Cl)=CC=C2O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H11Cl2O2S

>  <Major_Isotope_Mass>
300.985681

>  <ALogP>
4.7637

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03337

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANUSOIHIIPAHJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C1=CC(Cl)=CC=C1O)C2=CC(Cl)=CC=C2O

>  <Precursor_InChI>
InChI=1S/C12H8Cl2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H

>  <Precursor_InChIKey>
ANUSOIHIIPAHJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
285.9622

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -3.4999 0.0 0
M  V30 2 C 25.1147 -2.9999 0.0 0
M  V30 3 O 24.2487 -3.4999 0.0 0
M  V30 4 C 25.1147 -1.9999 0.0 0
M  V30 5 O 24.2487 -1.4999 0.0 0
M  V30 6 C 25.9807 -1.4999 0.0 0
M  V30 7 C 24.2487 -0.5 0.0 0
M  V30 8 O 26.8467 -2.0 0.0 0
M  V30 9 C 25.9807 -0.4999 0.0 0
M  V30 10 O 23.3826 0.0 0.0 0
M  V30 11 C 25.1147 0.0 0.0 0
M  V30 12 O 26.8467 0.0 0.0 0
M  V30 13 C 22.5166 -0.5 0.0 0
M  V30 14 O 25.1147 1.0 0.0 0
M  V30 15 C 22.5166 -1.5 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 O 23.3826 -2.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPA@@@DBNIMK@dfyYm^wUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}BOsW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM03338

>  <Molecule Name 2>
BTM03338

>  <InChI>
InChI=1S/C34H66O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(27-35)41-34-31(38)29(36)30(37)32(42-34)33(39)40/h28-32,34-38H,2-27H2,1H3,(H,39,40)

>  <InChiKey>
ASAZAUZGYMOBPT-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O8

>  <Major_Isotope_Mass>
602.475769

>  <ALogP>
-9.7528

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03338

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3

>  <Precursor_InChIKey>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
426.4436

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 26.8467 3.0 0.0 0
M  V30 2 C 25.9807 2.4999 0.0 0
M  V30 3 O 25.1147 2.9999 0.0 0
M  V30 4 C 25.9807 1.5 0.0 0
M  V30 5 O 25.1147 0.9999 0.0 0
M  V30 6 C 26.8467 1.0 0.0 0
M  V30 7 C 25.1147 0.0 0.0 0
M  V30 8 O 27.7128 1.5 0.0 0
M  V30 9 C 26.8467 0.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 25.9807 -0.5 0.0 0
M  V30 12 O 27.7128 -0.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 25.9807 -1.4999 0.0 0
M  V30 15 C 22.5166 -0.5 0.0 0
M  V30 16 O 22.5166 -1.4999 0.0 0
M  V30 17 C 21.6506 0.0 0.0 0
M  V30 18 C 20.7846 -0.5 0.0 0
M  V30 19 C 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -0.5 0.0 0
M  V30 21 C 18.1865 0.0 0.0 0
M  V30 22 C 17.3205 -0.5 0.0 0
M  V30 23 C 16.4544 0.0 0.0 0
M  V30 24 C 15.5884 -0.5 0.0 0
M  V30 25 C 14.7224 0.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 C 12.9903 0.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 7.7942 0.0 0.0 0
M  V30 34 C 6.9282 -0.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 5.1961 -0.5 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeUPA@@@DBNIMKODfyYm_mUUUUUUUTQQjjjjjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03339

>  <Molecule Name 2>
BTM03339

>  <InChI>
InChI=1S/C34H66O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(35)27-41-34-31(38)29(36)30(37)32(42-34)33(39)40/h28-32,34-38H,2-27H2,1H3,(H,39,40)

>  <InChiKey>
VIZWEJFKBSDTBM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(COC1OC(C(O)=O)C(C(C1O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H66O8

>  <Major_Isotope_Mass>
602.475769

>  <ALogP>
-9.7528

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03339

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3

>  <Precursor_InChIKey>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
426.4436

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 25.1147 0.0 0.0 0
M  V30 2 O 25.6147 -0.866 0.0 0
M  V30 3 O 24.6147 0.866 0.0 0
M  V30 4 O 24.2487 -0.5 0.0 0
M  V30 5 O 25.9807 0.5 0.0 0
M  V30 6 C 23.3826 0.0 0.0 0
M  V30 7 C 22.5166 -0.5 0.0 0 CFG=1
M  V30 8 O 22.5166 -1.4999 0.0 0
M  V30 9 C 21.6506 0.0 0.0 0
M  V30 10 C 20.7846 -0.5 0.0 0
M  V30 11 C 19.9185 0.0 0.0 0
M  V30 12 C 19.0525 -0.5 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 C 17.3205 -0.5 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPJH@HDLBN@@cIICeLddddddddddddmUUUUUUUUUU@pP@@ !BmGos^x`BupJH_X`B_`BH_X`BbGvH@ha}b@JH_X`BbGvH@ha}b@JH_X`BbGvH@ha}b@JH_X`BbGvH@ha}b@JH_X`B

>  <Molecule Name>
BTM03340

>  <Molecule Name 2>
BTM03340

>  <InChI>
InChI=1S/C28H58O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(29)27-33-34(30,31)32/h28-29H,2-27H2,1H3,(H,30,31,32)

>  <InChiKey>
OAMOPJGSXFUEAV-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O5S

>  <Major_Isotope_Mass>
506.400496

>  <ALogP>
-8.1569

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03340

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3

>  <Precursor_InChIKey>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
426.4436

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 24.2487 -0.5 0.0 0
M  V30 2 O 23.7487 -1.366 0.0 0
M  V30 3 O 24.7487 0.366 0.0 0
M  V30 4 O 23.3826 0.0 0.0 0
M  V30 5 O 25.1147 -0.9999 0.0 0
M  V30 6 C 22.5166 -0.5 0.0 0 CFG=2
M  V30 7 C 22.5166 -1.5 0.0 0
M  V30 8 C 21.6506 0.0 0.0 0
M  V30 9 O 21.6506 -2.0 0.0 0
M  V30 10 C 20.7846 -0.5 0.0 0
M  V30 11 C 19.9185 0.0 0.0 0
M  V30 12 C 19.0525 -0.5 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 C 17.3205 -0.5 0.0 0
M  V30 15 C 16.4544 0.0 0.0 0
M  V30 16 C 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 11.2583 0.0 0.0 0
M  V30 22 C 10.3923 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 7.7942 0.0 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edXPJH@HDLBA@@cIICheddddddddddddmUUUUUUUUUUAQP@@ !Bu@^KA{]||Grw_Wy?mwsp_[]}mwrw_[]|mwvw_K]}mwrw?[]|mwvw_K_}mwrw?[]|mwvw_K]}mwrw_[]|mwvw_K]}

>  <Molecule Name>
BTM03341

>  <Molecule Name 2>
BTM03341

>  <InChI>
InChI=1S/C28H58O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(27-29)33-34(30,31)32/h28-29H,2-27H2,1H3,(H,30,31,32)

>  <InChiKey>
FGBYQGFCVYINKZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H58O5S

>  <Major_Isotope_Mass>
506.400496

>  <ALogP>
-8.1569

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03341

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O

>  <Precursor_InChI>
InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)27-29/h28-30H,2-27H2,1H3

>  <Precursor_InChIKey>
HEEAULSOEVDNKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
426.4436

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH@@HIrVkAJdwKMkwObTgKUUUTDAP@@ !B_`CW?Hc|bKu~`OC|u?rH_Hb}_hA~@Gx?bOpwO_A}u?r~O?z?\Av~Op

>  <Molecule Name>
BTM03342

>  <Molecule Name 2>
BTM03342

>  <InChI>
InChI=1S/C12H14O9/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)

>  <InChiKey>
JORZPQFNVBCCQX-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1O)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O9

>  <Major_Isotope_Mass>
302.063782

>  <ALogP>
-0.7744

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03342

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

>  <Precursor_InChIKey>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH@@HIrVkIKdTtRbfRtrTHeQruUUU@DT@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}WPyy`MwsWOC\}O`CWo@

>  <Molecule Name>
BTM03343

>  <Molecule Name 2>
BTM03343

>  <InChI>
InChI=1S/C12H14O9/c13-5-2-1-4(3-6(5)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)

>  <InChiKey>
IKJZYEHOQKUPRU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1O)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O9

>  <Major_Isotope_Mass>
302.063782

>  <ALogP>
-0.7744

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03343

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

>  <Precursor_InChIKey>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAH@@HIrVkAJdwKMkwNbTgKUUUTDAP@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?Ww_z@?m|w_G_BO`A~`@

>  <Molecule Name>
BTM03344

>  <Molecule Name 2>
BTM03344

>  <InChI>
InChI=1S/C12H14O9/c13-4-1-2-5(14)6(3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)

>  <InChiKey>
HOIOOWYNJLWVLM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1OC2OC(C(O)C(O)C2O)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O9

>  <Major_Isotope_Mass>
302.063782

>  <ALogP>
-0.7744

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03344

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1O)O)O

>  <Precursor_InChI>
InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

>  <Precursor_InChIKey>
GGNQRNBDZQJCCN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
126.0316

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 C -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVk^RUhtfyYm_efuDkMVjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wOS]|_c}wOPb}M{wWoGx?_c|wOS\}

>  <Molecule Name>
BTM03345

>  <Molecule Name 2>
BTM03345

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(18)5(15)4(14)3(24-12)2-23-13-9(19)6(16)7(17)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
UQHQRSACYRNJIG-UHFFFAOYSA-N

>  <SMILES>
C1(OC)C(O)C(O)C(O)C(COC2OC(C(O)=O)C(C(C2O)O)O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03345

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
26605

>  <Precursor_SMILE>
C1(OC)C(O)C(O)C(O)C(CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.4999 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 O -7.7942 -0.7499 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 O -6.4951 -4.4999 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0
M  V30 23 O -5.1961 2.25 0.0 0
M  V30 24 O -9.0932 -2.9999 0.0 0
M  V30 25 C -10.3923 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkARUoTfyYm^ynDiMVjjjjjjjj@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wo[x@_c~woM]|B@HwO[x@o`CWoC\}

>  <Molecule Name>
BTM03346

>  <Molecule Name 2>
BTM03346

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(19)6(17)9(3(2-14)23-12)24-13-7(18)4(15)5(16)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
QFOVEWQCQQJXIK-UHFFFAOYSA-N

>  <SMILES>
C1(OC)C(O)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03346

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
26605

>  <Precursor_SMILE>
C1(OC)C(O)C(O)C(O)C(CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 O -5.1961 -1.4999 0.0 0
M  V30 22 O -6.0621 0.0 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0
M  V30 25 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkARVhtfyYm^yn}DkIVjjjjjjjj@@ !B_`CW?Hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOpH?]]}bOs~w}_|?m~woTa}u{w~O?x?

>  <Molecule Name>
BTM03347

>  <Molecule Name 2>
BTM03347

>  <InChI>
InChI=1S/C13H22O12/c1-22-12-8(19)9(4(15)3(2-14)23-12)24-13-7(18)5(16)6(17)10(25-13)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
SGMSFOLASJUAJS-UHFFFAOYSA-N

>  <SMILES>
C1(OC)C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03347

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
26605

>  <Precursor_SMILE>
C1(OC)C(O)C(O)C(O)C(CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -5.1961 -0.4999 0.0 0
M  V30 18 O -4.3301 1.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 25 O -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@X@@HIrVkAbeh|bfbTTrVfbbVQDkIVjjjjjjjj@@ !BrKwH?Gy_e{wHO_x?r@J~wu\}rCuHOY\B_e~WOWx@U?s~W|bBUpI~PE\}_dBW@e\}

>  <Molecule Name>
BTM03348

>  <Molecule Name 2>
BTM03348

>  <InChI>
InChI=1S/C13H22O12/c1-22-13-10(6(17)4(15)3(2-14)23-13)25-12-8(19)5(16)7(18)9(24-12)11(20)21/h3-10,12-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
OMXKZBMFLORINK-UHFFFAOYSA-N

>  <SMILES>
C1(OC)C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C(O)C(CO)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H22O12

>  <Major_Isotope_Mass>
370.111126

>  <ALogP>
-3.7496

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03348

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
26605

>  <Precursor_SMILE>
C1(OC)C(O)C(O)C(O)C(CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAJ@HHpSbcNB@HrRPyQJJYKUejjjjj@@ !B|wbt^M]}bKwW@m]}u?q~w{]}bKwW_]_|_m}~Owx@u{t

>  <Molecule Name>
BTM03349

>  <Molecule Name 2>
BTM03349

>  <InChI>
InChI=1S/C7H14O9S/c1-14-7-6(10)5(9)4(8)3(16-7)2-15-17(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)

>  <InChiKey>
YWICHBRKRCIFIH-UHFFFAOYSA-N

>  <SMILES>
C1(OC)C(O)C(O)C(O)C(COS(O)(=O)=O)O1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H14O9S

>  <Major_Isotope_Mass>
274.035853

>  <ALogP>
-2.1537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03349

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
26605

>  <Precursor_SMILE>
C1(OC)C(O)C(O)C(O)C(CO)O1

>  <Precursor_InChI>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

>  <Precursor_InChIKey>
HOVAGTYPODGVJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.079

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -3.4999 0.0 0
M  V30 2 C 14.7224 -2.9999 0.0 0
M  V30 3 O 13.8564 -3.4999 0.0 0
M  V30 4 C 14.7224 -1.9999 0.0 0
M  V30 5 O 13.8564 -1.5 0.0 0
M  V30 6 C 15.5884 -1.4999 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 O 16.4544 -2.0 0.0 0
M  V30 9 C 15.5884 -0.5 0.0 0
M  V30 10 O 12.9903 0.0 0.0 0
M  V30 11 C 14.7224 0.0 0.0 0
M  V30 12 O 16.4544 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 O 14.7224 1.0 0.0 0
M  V30 15 C 12.1243 -1.5 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 O 12.9333 -2.0877 0.0 0
M  V30 18 C 11.3153 -2.0877 0.0 0
M  V30 19 O 10.3923 -0.5 0.0 0
M  V30 20 C 12.6243 -3.0388 0.0 0
M  V30 21 O 10.3642 -1.7787 0.0 0
M  V30 22 C 11.6243 -3.0388 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 O 11.0365 -3.8478 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@dbnalbfbTTrVfbRbJaRRRRPbfUSUUUUUUUMUUUT@@@ !BYV}_FUP{PBYekqR{WqeTnt@fYZ}e[vi`UCmKAD@fO}GFPEP{S]APTc_|PBXq@Fi`UCm@IeP{PBYTNt@fUCm@IeP{PBYTNp

>  <Molecule Name>
BTM03350

>  <Molecule Name 2>
BTM03350

>  <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(26)33-13-15(21-17(27)14(25)12-34-21)35-24-20(30)18(28)19(29)22(36-24)23(31)32/h14-15,17-22,24-25,27-30H,2-13H2,1H3,(H,31,32)

>  <InChiKey>
FCHUFTXAMYSMKX-UHFFFAOYSA-N

>  <SMILES>
O1C(C(O)C(O)C1)C(OC2OC(C(O)=O)C(C(C2O)O)O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O12

>  <Major_Isotope_Mass>
522.267627

>  <ALogP>
-5.9551

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03350

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.2768 4.2566 0.0 0
M  V30 2 C 17.2823 4.1521 0.0 0
M  V30 3 O 16.6945 4.9611 0.0 0
M  V30 4 C 16.8755 3.2385 0.0 0
M  V30 5 O 15.881 3.134 0.0 0
M  V30 6 C 17.4633 2.4295 0.0 0
M  V30 7 C 15.4743 2.2205 0.0 0
M  V30 8 O 18.4578 2.534 0.0 0
M  V30 9 C 17.0566 1.516 0.0 0
M  V30 10 O 14.4797 2.1159 0.0 0
M  V30 11 C 16.0621 1.4114 0.0 0
M  V30 12 O 17.6444 0.707 0.0 0
M  V30 13 C 14.073 1.2024 0.0 0
M  V30 14 O 15.6553 0.4979 0.0 0
M  V30 15 C 13.0949 0.9945 0.0 0
M  V30 16 C 14.573 0.3364 0.0 0
M  V30 17 O 12.3517 1.6636 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 O 13.9039 -0.4067 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 O 12.1243 -1.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@dbfadfyYm^y~umUUTQRIIjjjjjjjfjjjj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}OC]D@fU}K~I?FOuEMcqOhOuDSzEKPOuDSzC}QD~`?TQOhOuDSzC}QD~`?TP

>  <Molecule Name>
BTM03351

>  <Molecule Name 2>
BTM03351

>  <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(26)33-12-14(25)21-17(27)15(13-34-21)35-24-20(30)18(28)19(29)22(36-24)23(31)32/h14-15,17-22,24-25,27-30H,2-13H2,1H3,(H,31,32)

>  <InChiKey>
SBQNWNUMOPHINX-UHFFFAOYSA-N

>  <SMILES>
O1C(C(O)C(OC2OC(C(O)=O)C(C(C2O)O)O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O12

>  <Major_Isotope_Mass>
522.267627

>  <ALogP>
-5.9551

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03351

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.8776 5.2161 0.0 0
M  V30 2 C 14.6697 4.2379 0.0 0
M  V30 3 O 15.4128 3.5688 0.0 0
M  V30 4 C 13.7186 3.9289 0.0 0
M  V30 5 O 13.5107 2.9508 0.0 0
M  V30 6 C 12.9754 4.598 0.0 0
M  V30 7 C 12.5596 2.6418 0.0 0
M  V30 8 O 13.1834 5.5762 0.0 0
M  V30 9 C 12.0244 4.289 0.0 0
M  V30 10 O 12.3517 1.6636 0.0 0
M  V30 11 C 11.8165 3.3109 0.0 0
M  V30 12 O 11.2812 4.9582 0.0 0
M  V30 13 C 13.0949 0.9945 0.0 0
M  V30 14 O 10.8654 3.0019 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 14.073 1.2024 0.0 0
M  V30 17 O 13.9039 -0.4067 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 14.4797 2.1159 0.0 0
M  V30 20 C 14.573 0.3364 0.0 0
M  V30 21 O 11.2583 0.0 0.0 0
M  V30 22 C 12.1243 -1.5 0.0 0
M  V30 23 O 11.2583 -2.0 0.0 0
M  V30 24 C 11.2583 -3.0 0.0 0
M  V30 25 O 12.1243 -3.5 0.0 0
M  V30 26 C 10.3923 -3.5 0.0 0
M  V30 27 C 10.3923 -4.5 0.0 0
M  V30 28 C 9.5262 -5.0 0.0 0
M  V30 29 C 9.5262 -6.0 0.0 0
M  V30 30 C 8.6602 -6.5 0.0 0
M  V30 31 C 8.6602 -7.5 0.0 0
M  V30 32 C 7.7942 -8.0 0.0 0
M  V30 33 C 7.7942 -9.0 0.0 0
M  V30 34 C 6.9282 -9.5 0.0 0
M  V30 35 C 6.9282 -10.5 0.0 0
M  V30 36 C 6.0621 -11.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DBNIMK@dbfalbfbTTrVfbfeRfRRRRPb`VSUUUUUUUMUUUT@@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwtgKAblznAoiVBeiVBYg}mT[zW[UL[@[zW[UF~evuQoi]mT[zW[UF~evuQoiP

>  <Molecule Name>
BTM03352

>  <Molecule Name 2>
BTM03352

>  <InChI>
InChI=1S/C24H42O12/c1-2-3-4-5-6-7-8-9-10-11-16(27)33-12-14(25)20-21(15(26)13-34-20)35-24-19(30)17(28)18(29)22(36-24)23(31)32/h14-15,17-22,24-26,28-30H,2-13H2,1H3,(H,31,32)

>  <InChiKey>
FGGZRPYMGIFWBF-UHFFFAOYSA-N

>  <SMILES>
O1C(C(OC2OC(C(O)=O)C(C(C2O)O)O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H42O12

>  <Major_Isotope_Mass>
522.267627

>  <ALogP>
-5.9551

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03352

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.8564 -0.5 0.0 0
M  V30 2 O 13.3564 -1.366 0.0 0
M  V30 3 O 14.3564 0.366 0.0 0
M  V30 4 O 12.9903 0.0 0.0 0
M  V30 5 O 14.7224 -0.9999 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 12.1243 -1.5 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 O 12.9333 -2.0877 0.0 0
M  V30 10 C 11.3153 -2.0877 0.0 0
M  V30 11 O 10.3923 -0.5 0.0 0
M  V30 12 C 12.6243 -3.0388 0.0 0
M  V30 13 O 10.3642 -1.7787 0.0 0
M  V30 14 C 11.6243 -3.0388 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 O 11.0365 -3.8478 0.0 0
M  V30 17 O 9.5262 1.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAJ@HHpPRc^B@HrRPzJIJHjEIIIIZlmUUUTuUUU@@@ !BWW]XLpQT[vhYP@QT[vkQ@DBYNtoPTeIO?@aoZ`@NFT@{Rv}jNtmoZcmK[vh{Rv}jNtmoZcmK

>  <Molecule Name>
BTM03353

>  <Molecule Name 2>
BTM03353

>  <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(20)25-13-15(27-28(22,23)24)18-17(21)14(19)12-26-18/h14-15,17-19,21H,2-13H2,1H3,(H,22,23,24)

>  <InChiKey>
MYGNXMOFSAMUJL-UHFFFAOYSA-N

>  <SMILES>
O1C(C(O)C(O)C1)C(OS(O)(=O)=O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O9S

>  <Major_Isotope_Mass>
426.192354

>  <ALogP>
-4.3592

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03353

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.4743 2.2205 0.0 0
M  V30 2 O 15.5788 1.2259 0.0 0
M  V30 3 O 15.3697 3.215 0.0 0
M  V30 4 O 14.4797 2.1159 0.0 0
M  V30 5 O 16.4688 2.325 0.0 0
M  V30 6 C 14.073 1.2024 0.0 0
M  V30 7 C 13.0949 0.9945 0.0 0
M  V30 8 C 14.573 0.3364 0.0 0
M  V30 9 O 12.3517 1.6636 0.0 0
M  V30 10 C 12.9903 0.0 0.0 0
M  V30 11 O 13.9039 -0.4067 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0
M  V30 13 O 12.1243 -1.5 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 O 10.3923 -0.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 O 9.5262 1.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAJ@HHpPRcNB@HrRPzJKZYJYIIIIRTmUUUTuUUU@@@ !BpKgaOuKPO}D@corHeMmMtDBYtEHDUAe@XJTDUFBeIe|DUFBeAEQ`iPQTXJTDUFBeAEQ`iPQT

>  <Molecule Name>
BTM03354

>  <Molecule Name 2>
BTM03354

>  <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(20)25-12-14(19)18-17(21)15(13-26-18)27-28(22,23)24/h14-15,17-19,21H,2-13H2,1H3,(H,22,23,24)

>  <InChiKey>
MHVIAOVNNKFIKC-UHFFFAOYSA-N

>  <SMILES>
O1C(C(O)C(OS(O)(=O)=O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O9S

>  <Major_Isotope_Mass>
426.192354

>  <ALogP>
-4.3592

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03354

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.8395 3.9627 0.0 0
M  V30 2 O 20.3067 3.6508 0.0 0
M  V30 3 O 17.3722 4.2745 0.0 0
M  V30 4 O 18.5276 2.4954 0.0 0
M  V30 5 O 19.1513 5.4299 0.0 0
M  V30 6 C 19.6423 1.4917 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 21.1095 1.8036 0.0 0
M  V30 9 O 20.8558 -0.6101 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 O 21.7196 3.1739 0.0 0
M  V30 12 C 21.8595 0.5046 0.0 0
M  V30 13 O 18.1865 -2.25 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 O 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 O 14.2894 1.5 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAJ@HHpPRcNB@HrRPzJJZUJYIIIIBtmUUUTuUUU@@@ !BCvKZH@@qDr]RStBY_S^NOpQTOsFTNqe@XFTDUFAeIe|DUFAeAEQ`YPQTXFTDUFAeAEQ`YPQT

>  <Molecule Name>
BTM03355

>  <Molecule Name 2>
BTM03355

>  <InChI>
InChI=1S/C18H34O9S/c1-2-3-4-5-6-7-8-9-10-11-16(21)25-12-14(19)17-18(15(20)13-26-17)27-28(22,23)24/h14-15,17-20H,2-13H2,1H3,(H,22,23,24)

>  <InChiKey>
DXMNJOPNWGVIIT-UHFFFAOYSA-N

>  <SMILES>
O1C(C(OS(O)(=O)=O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O9S

>  <Major_Isotope_Mass>
426.192354

>  <ALogP>
-4.3592

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03355

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C(O)C(O)C1)C(O)COC(=O)CCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3

>  <Precursor_InChIKey>
LWZFANDGMFTDAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
346.2355

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -5.25 0.0 0
M  V30 2 C 24.6817 -4.4999 0.0 0
M  V30 3 O 23.3826 -5.25 0.0 0
M  V30 4 C 24.6817 -3.0 0.0 0
M  V30 5 O 23.3826 -2.25 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 O 27.2798 0.0 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 24.6817 1.4999 0.0 0
M  V30 15 C 20.7846 -2.2499 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 19.4855 -3.0 0.0 0
M  V30 18 O 22.0836 -2.9999 0.0 0
M  V30 19 C 18.1865 -0.75 0.0 0
M  V30 20 C 16.8874 0.0 0.0 0
M  V30 21 C 15.5884 -0.75 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 7.7942 -0.75 0.0 0
M  V30 28 C 6.4951 0.0 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPI@@@DBNIMK@hlbfbTTrVfbJRRRRRRDTZjjjjZjjjjj@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpH?M]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_@

>  <Molecule Name>
BTM03356

>  <Molecule Name 2>
BTM03356

>  <InChI>
InChI=1S/C24H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22(28)29)32-24-20(27)18(25)19(26)21(33-24)23(30)31/h17-21,24-27H,2-16H2,1H3,(H,28,29)(H,30,31)

>  <InChiKey>
FKVGBHUPENCAPK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCC(C(=O)O)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9

>  <Major_Isotope_Mass>
476.298533

>  <ALogP>
-6.7706

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03356

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCC(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 2.9999 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 3.0 0.0 0
M  V30 4 C 17.3205 1.4999 0.0 0
M  V30 5 O 16.4544 1.0 0.0 0
M  V30 6 C 18.1865 0.9999 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 19.0525 1.4999 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 19.0525 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 O 14.7224 1.0 0.0 0
M  V30 16 C 13.8564 -0.5 0.0 0
M  V30 17 O 13.8564 -1.5 0.0 0
M  V30 18 C 12.9903 0.0 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 C 10.3923 -0.5 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXPI@@@DBNIMKG@lbfbTTrVafRRRRRRRDTZjjjfjjjjjj@@@ !BBKtH?Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}_c?W_C\}u?pwO]]|MswW?C\}uwpwO]_|MswW_C\}u?pwOP

>  <Molecule Name>
BTM03357

>  <Molecule Name 2>
BTM03357

>  <InChI>
InChI=1S/C24H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25)23(31)33-24-20(28)18(26)19(27)21(32-24)22(29)30/h17-21,24-28H,2-16H2,1H3,(H,29,30)

>  <InChiKey>
XLINFAQFEPLNQI-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCC(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H44O9

>  <Major_Isotope_Mass>
476.298533

>  <ALogP>
-6.9281

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03357

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCC(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.0836 1.4999 0.0 0
M  V30 2 O 20.5836 1.4999 0.0 0
M  V30 3 O 23.5836 1.4999 0.0 0
M  V30 4 O 22.0836 0.0 0.0 0
M  V30 5 O 22.0836 2.9999 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0 CFG=2
M  V30 7 C 20.7846 -2.2499 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 O 19.4855 -3.0 0.0 0
M  V30 10 O 22.0836 -2.9999 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic@r@HHpPT`AFRRGQQEIIIIIIKUSUUUUUPiP@ !Bu@^KA{]||Grw?Wy?mwrw?_C}mwvw_K_}mwrw_[]|mwvw_K_}mwrw?[]|m?vw_K_}

>  <Molecule Name>
BTM03358

>  <Molecule Name 2>
BTM03358

>  <InChI>
InChI=1S/C18H36O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(19)20)24-25(21,22)23/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)

>  <InChiKey>
RGRPPOXMMMSPAK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCC(C(=O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H36O6S

>  <Major_Isotope_Mass>
380.22326

>  <ALogP>
-5.1747

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03358

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCC(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.0836 1.5 0.0 0
M  V30 2 C 22.0836 0.0 0.0 0
M  V30 3 N 23.3826 -0.75 0.0 0
M  V30 4 C 20.7846 -0.75 0.0 0 CFG=1
M  V30 5 C 24.6817 0.0 0.0 0
M  V30 6 O 20.7846 -2.25 0.0 0
M  V30 7 C 19.4855 0.0 0.0 0
M  V30 8 C 25.9807 -0.75 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 O 27.2798 0.0 0.0 0
M  V30 11 O 25.9807 -2.2499 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic`P@D@iIVQQJKJHiIIIIIMUTuUUUUPpP@ !B_g?p_[]}|Gq~_{]||Ovw?Wy?|Grw_K_}mwrw_[]|m?vw_K]}mwrw_[]|mwvw_K]}

>  <Molecule Name>
BTM03359

>  <Molecule Name 2>
BTM03359

>  <InChI>
InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)20(25)21-17-19(23)24/h18,22H,2-17H2,1H3,(H,21,25)(H,23,24)

>  <InChiKey>
MYZHLQRJWJIPIM-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCC(C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H39NO4

>  <Major_Isotope_Mass>
357.287909

>  <ALogP>
-5.9625

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03359

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCC(C(=O)O)O

>  <Precursor_InChI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
KIHBGTRZFAVZRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2664

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 O 12.9903 -2.25 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@H@@HIrVk^R[efu~uUUDijjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx?uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03360

>  <Molecule Name 2>
BTM03360

>  <InChI>
InChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-12(19)11-25-18-15(22)13(20)14(21)16(26-18)17(23)24/h12-16,18-22H,2-11H2,1H3,(H,23,24)

>  <InChiKey>
UKFVXXFCPUNGTC-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O8

>  <Major_Isotope_Mass>
378.225368

>  <ALogP>
-5.1448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03360

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3

>  <Precursor_InChIKey>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -3.5 0.0 0
M  V30 2 C 11.2583 -3.0 0.0 0
M  V30 3 O 10.3923 -3.5 0.0 0
M  V30 4 C 11.2583 -2.0 0.0 0
M  V30 5 O 10.3923 -1.5 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 12.9903 -2.0 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 O 9.5262 0.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 O 12.9903 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 O 11.2583 0.9999 0.0 0
M  V30 15 C 8.6602 -1.5 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 9.5262 -2.0 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fek@H@@HIrVkAR[efu{]UUDijjjjjjjj`@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BUswHoT`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM03361

>  <Molecule Name 2>
BTM03361

>  <InChI>
InChI=1S/C18H34O8/c1-2-3-4-5-6-7-8-9-10-12(11-19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h12-16,18-22H,2-11H2,1H3,(H,23,24)

>  <InChiKey>
NOQPDIARJDPGDQ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(OC1OC(C(O)=O)C(C(C1O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H34O8

>  <Major_Isotope_Mass>
378.225368

>  <ALogP>
-5.1448

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03361

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3

>  <Precursor_InChIKey>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0 CFG=1
M  V30 8 O 8.6602 -1.4999 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqAR@HHpS`@cIICeLddddmUUUUTFD@@ !BmGos^xc|u?rH_Xc|_`BH_X`BbGvH?Ha}bOrH_Xc|bGvH?@

>  <Molecule Name>
BTM03362

>  <Molecule Name 2>
BTM03362

>  <InChI>
InChI=1S/C12H26O5S/c1-2-3-4-5-6-7-8-9-10-12(13)11-17-18(14,15)16/h12-13H,2-11H2,1H3,(H,14,15,16)

>  <InChiKey>
GIBUJWBKWSEMQA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O5S

>  <Major_Isotope_Mass>
282.150095

>  <ALogP>
-3.5489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03362

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3

>  <Precursor_InChIKey>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.5 0.0 0
M  V30 2 O 9.8923 -1.366 0.0 0
M  V30 3 O 10.8923 0.366 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 O 11.2583 -1.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0 CFG=2
M  V30 7 C 8.6602 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 O 7.7942 -2.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdqAR@HHpPP@cIICheddddmUUUUTJT@@ !B|wbt^Ha}uwvH@gx@bKwW@h`BbGvH@hb}b@JH_X`BbKvH@`

>  <Molecule Name>
BTM03363

>  <Molecule Name 2>
BTM03363

>  <InChI>
InChI=1S/C12H26O5S/c1-2-3-4-5-6-7-8-9-10-12(11-13)17-18(14,15)16/h12-13H,2-11H2,1H3,(H,14,15,16)

>  <InChiKey>
KENLMJDUCKZBQJ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCC(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H26O5S

>  <Major_Isotope_Mass>
282.150095

>  <ALogP>
-3.5489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03363

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCC(O)CO

>  <Precursor_InChI>
InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-10-12(14)11-13/h12-14H,2-11H2,1H3

>  <Precursor_InChIKey>
ZITKDVFRMRXIJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
202.1932

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 0.5 0.0 0
M  V30 5 O 2.098 0.866 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 N -0.866 -1.9999 0.0 0
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O 0.0 1.5 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 O -3.4641 -1.4999 0.0 0
M  V30 19 C -4.3301 0.0 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 O -4.3301 1.0 0.0 0
M  V30 22 C -5.1961 -0.4999 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 24 C -5.1961 -1.4999 0.0 0
M  V30 25 O -6.0621 0.0 0.0 0
M  V30 26 O -3.4641 -3.4999 0.0 0
M  V30 27 O -5.1961 -3.4999 0.0 0
M  V30 28 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 12 14
M  V30 29 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw`Z@MPQ`agQJNZ}`|LddqTTRbrtrbfTVkUzuTADMUUTtP@@ !BmOoW_@`BB?lwO]]|Msu~@M]|_c?W_C\}_`BHoWx?uwpH?]\}_c?W@gy?bKwWO]^}bGq~Owx?

>  <Molecule Name>
BTM03364

>  <Molecule Name 2>
BTM03364

>  <InChI>
InChI=1S/C14H18NO12P/c1-5-11(7(3-16)6(2-15-5)4-25-28(22,23)24)26-14-10(19)8(17)9(18)12(27-14)13(20)21/h2-3,8-10,12,14,17-19H,4H2,1H3,(H,20,21)(H2,22,23,24)

>  <InChiKey>
XTZGTQGQSMOWCU-UHFFFAOYSA-N

>  <SMILES>
P(OCC1=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(N=C1)C)C=O)(=O)(O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18NO12P

>  <Major_Isotope_Mass>
423.056662

>  <ALogP>
-1.3315

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03364

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(OCC1=C(C(O)=C(N=C1)C)C=O)(=O)(O)O

>  <Precursor_InChI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

>  <Precursor_InChIKey>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 0.5 0.0 0
M  V30 5 O 2.098 0.866 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 N -0.866 -1.9999 0.0 0 CHG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -1.732 1.5 0.0 0
M  V30 16 C -0.866 -2.9999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 O -1.732 -3.4999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 C -1.732 -4.4999 0.0 0
M  V30 21 O 0.866 -3.0 0.0 0
M  V30 22 C 0.0 -4.5 0.0 0
M  V30 23 C -2.598 -4.9999 0.0 0
M  V30 24 C -0.866 -4.9999 0.0 0
M  V30 25 O 0.866 -5.0 0.0 0
M  V30 26 O -3.4641 -4.4999 0.0 0
M  V30 27 O -2.598 -5.9999 0.0 0
M  V30 28 O -0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 12 14
M  V30 29 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw`ZDMPQ`agQJNZ}`|MSddfJbbTRvfTTrbuZoVj`Hajjjfb@@ !BraA~O}\BPBfHoWx?bGwWoWx?b@I~Oxb}u{vHo]^}_c?W?Gx?u{vHo]^}u?q~Owx?_`CWo]^}

>  <Molecule Name>
BTM03365

>  <Molecule Name 2>
BTM03365

>  <InChI>
InChI=1S/C14H18NO12P/c1-5-8(17)7(3-16)6(4-26-28(23,24)25)2-15(5)13-11(20)9(18)10(19)12(27-13)14(21)22/h2-3,9-13,18-20H,4H2,1H3,(H3-,16,17,21,22,23,24,25)/p+1

>  <InChiKey>
MWQRAMZJRGSWOC-UHFFFAOYSA-O

>  <SMILES>
P(OCC1=C(C(O)=C([N+](=C1)C2OC(C(O)C(O)C2O)C(O)=O)C)C=O)(=O)(O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO12P

>  <Major_Isotope_Mass>
424.064487

>  <ALogP>
-3.3168

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03365

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(OCC1=C(C(O)=C(N=C1)C)C=O)(=O)(O)O

>  <Precursor_InChI>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

>  <Precursor_InChIKey>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.0245

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.5 0.0 0
M  V30 2 N 6.9282 -0.5 0.0 0 CHG=1
M  V30 3 O 7.7942 0.0 0.0 0 CHG=-1
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 N 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 N 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwqHBHLtAGheGM^xRclbfbbRQbrTRbfTPeUztDDUUUUTtP@@ !Buwq~@C\}_c?W_Hb}MstwOPc|uwsW_C\}_`A~Os\}_c|H?]\}_c?W@gy?bKwWO]^}bGq~Owx?

>  <Molecule Name>
BTM03366

>  <Molecule Name 2>
BTM03366

>  <InChI>
InChI=1S/C16H23N3O9/c1-17-9-4-3-8(7-10(9)19(25)26)18(2)5-6-27-16-13(22)11(20)12(21)14(28-16)15(23)24/h3-4,7,11-14,16-17,20-22H,5-6H2,1-2H3,(H,23,24)

>  <InChiKey>
DDJUSBOBHSRFCE-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C1=CC([N+]([O-])=O)=C(NC)C=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23N3O9

>  <Major_Isotope_Mass>
401.143429

>  <ALogP>
0.4628

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03366

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFQYZMBZJONURU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C1=CC([N+]([O-])=O)=C(NC)C=C1)C

>  <Precursor_InChI>
InChI=1S/C10H15N3O3/c1-11-9-4-3-8(12(2)5-6-14)7-10(9)13(15)16/h3-4,7,11,14H,5-6H2,1-2H3

>  <Precursor_InChIKey>
WFQYZMBZJONURU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.1113

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 C 0.0 1.4999 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 2.5 0.0 0
M  V30 15 N 2.598 3.0 0.0 0 CHG=1
M  V30 16 C 0.866 2.9999 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 O 2.598 4.0 0.0 0 CHG=-1
M  V30 19 N 0.866 3.9999 0.0 0
M  V30 20 C 0.0 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeprBNNSAFBAb@H]L^rRPyJJYJZHv|mUT@Pu@@@ !B|wbt^Hb}u{vH@hb}b@JHoWx@bOq~Oxb}bKvH@gx?_`BHoXb}b@H

>  <Molecule Name>
BTM03367

>  <Molecule Name 2>
BTM03367

>  <InChI>
InChI=1S/C10H15N3O6S/c1-11-9-4-3-8(7-10(9)13(14)15)12(2)5-6-19-20(16,17)18/h3-4,7,11H,5-6H2,1-2H3,(H,16,17,18)

>  <InChiKey>
HUAMEJSXRURREF-UHFFFAOYSA-N

>  <SMILES>
O(CCN(C1=CC([N+]([O-])=O)=C(NC)C=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15N3O6S

>  <Major_Isotope_Mass>
305.068156

>  <ALogP>
2.0587

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03367

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFQYZMBZJONURU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCN(C1=CC([N+]([O-])=O)=C(NC)C=C1)C

>  <Precursor_InChI>
InChI=1S/C10H15N3O3/c1-11-9-4-3-8(12(2)5-6-14)7-10(9)13(15)16/h3-4,7,11,14H,5-6H2,1-2H3

>  <Precursor_InChIKey>
WFQYZMBZJONURU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.1113

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.866 1.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 O 4.3301 0.9999 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 5.1961 -3.5 0.0 0
M  V30 18 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@Hxiw`qrJIQPjJYQZluMUUST@@ !Bb@I~@Ha}u?rH@gx?mwu~`M_|bOrw?M]}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM03368

>  <Molecule Name 2>
BTM03368

>  <InChI>
InChI=1S/C10H14O8/c1-3(2)9(16)18-10-6(13)4(11)5(12)7(17-10)8(14)15/h4-7,10-13H,1H2,2H3,(H,14,15)

>  <InChiKey>
JREFNXPFVMEMQG-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O8

>  <Major_Isotope_Mass>
262.068867

>  <ALogP>
-0.8881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03368

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CERQOIWHTDAKMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

>  <Precursor_InChIKey>
CERQOIWHTDAKMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.03677

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL@D@YrJIQFMSS@@ !B_g~w?_C}mwq~_?A|mwu~_{]|

>  <Molecule Name>
BTM03369

>  <Molecule Name 2>
BTM03369

>  <InChI>
InChI=1S/C6H9NO3/c1-4(2)6(10)7-3-5(8)9/h1,3H2,2H3,(H,7,10)(H,8,9)

>  <InChiKey>
BOURDYMMTZXVRY-UHFFFAOYSA-N

>  <SMILES>
CC(=C)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H9NO3

>  <Major_Isotope_Mass>
143.058243

>  <ALogP>
0.0775

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03369

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CERQOIWHTDAKMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(=C)C(O)=O

>  <Precursor_InChI>
InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

>  <Precursor_InChIKey>
CERQOIWHTDAKMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.03677

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 C 20.7846 -0.75 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 O 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@H@@HIrVkAR[efu}UUUUTRfjjjjjjjjjh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}

>  <Molecule Name>
BTM03370

>  <Molecule Name 2>
BTM03370

>  <InChI>
InChI=1S/C23H44O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-29-16-14-17-30-23-20(26)18(24)19(25)21(31-23)22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)

>  <InChiKey>
VDOSBCPIGGXDBY-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H44O8

>  <Major_Isotope_Mass>
448.303618

>  <ALogP>
-5.917

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03370

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXBAQTDVRLRXEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCCO

>  <Precursor_InChI>
InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
XXBAQTDVRLRXEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.2715

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 16.4544 0.0 0.0 0
M  V30 2 O 16.9544 -0.866 0.0 0
M  V30 3 O 15.9544 0.866 0.0 0
M  V30 4 O 15.5884 -0.5 0.0 0
M  V30 5 O 17.3205 0.4999 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 12.9903 0.0 0.0 0
M  V30 9 O 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmAR@HHpPP@cIICddddddddejjjjjjh@@ !Bv?BD|C}c@FL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL?[C}cOvp?Xs}lOvL

>  <Molecule Name>
BTM03371

>  <Molecule Name 2>
BTM03371

>  <InChI>
InChI=1S/C17H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21-16-14-17-22-23(18,19)20/h2-17H2,1H3,(H,18,19,20)

>  <InChiKey>
WKASJFUDGGUEEA-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCOCCCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H36O5S

>  <Major_Isotope_Mass>
352.228345

>  <ALogP>
-4.3211

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03371

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XXBAQTDVRLRXEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCOCCCO

>  <Precursor_InChI>
InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h18H,2-17H2,1H3

>  <Precursor_InChIKey>
XXBAQTDVRLRXEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.2715

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 N 24.6817 0.0 0.0 0
M  V30 6 C 23.3826 -0.75 0.0 0
M  V30 7 O 23.3826 -2.25 0.0 0
M  V30 8 C 22.0836 0.0 0.0 0
M  V30 9 N 20.7846 -0.75 0.0 0
M  V30 10 C 19.4855 0.0 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 N 15.5884 -0.75 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficq`@BBLACDfumUUUUUZijjjjjj@@ !B_`CW@h`BbGvH?Gx@bGvH@ha}b@JH_Xc|bGvH@ha}b@JH_Xc|bGvH@ha}b@JH_Xc|

>  <Molecule Name>
BTM03372

>  <Molecule Name 2>
BTM03372

>  <InChI>
InChI=1S/C19H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21-16-18(23)22-17-19(24)25/h20-21H,2-17H2,1H3,(H,22,23)(H,24,25)

>  <InChiKey>
KFSCXBISSSOGFV-UHFFFAOYSA-N

>  <SMILES>
O=C(CNCCCNCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H39N3O3

>  <Major_Isotope_Mass>
357.299142

>  <ALogP>
-5.2009

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03372

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FDKNTODVCFVEDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CNCCCNCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19-16-17(20)21/h18-19H,2-16H2,1H3,(H,20,21)

>  <Precursor_InChIKey>
FDKNTODVCFVEDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.2776

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 1.5 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 2 19 21
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkYEMDhidmMEEEQJRUoVjjjh@H@`@@ !Bo`CW?Hc|bGv~`OC|u?pH?Dc}ohB~@Ox?bOsH?]]}_e}p@`D?u?sW_Xa}rGvH?@

>  <Molecule Name>
BTM03373

>  <Molecule Name 2>
BTM03373

>  <InChI>
InChI=1S/C17H18O7/c1-8-6-7-9-4-2-3-5-10(9)14(8)23-17-13(20)11(18)12(19)15(24-17)16(21)22/h2-7,11-13,15,17-20H,1H3,(H,21,22)

>  <InChiKey>
PMTPZCBKZMGESD-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C(C=CC1C)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18O7

>  <Major_Isotope_Mass>
334.105253

>  <ALogP>
1.2824

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03373

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SRJCJJKWVSSELL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C(C=CC1C)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3

>  <Precursor_InChIKey>
SRJCJJKWVSSELL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0731

>  <Dataset Name>
Eurocosmetics_2626_3333_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 0.0 0.0 0
M  V30 2 O 7.9952 0.0 0.0 0
M  V30 3 O 7.2451 -1.299 0.0 0
M  V30 4 N 5.1961 -0.75 0.0 0
M  V30 5 C 6.4952 1.5 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 F 7.9952 1.4999 0.0 0
M  V30 9 F 7.2451 2.799 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 F 3.6962 2.25 0.0 0
M  V30 13 F 4.4462 0.9509 0.0 0
M  V30 14 C 5.1961 3.75 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 F 6.6961 3.75 0.0 0
M  V30 17 F 5.9461 5.049 0.0 0
M  V30 18 C 3.8971 4.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 F 3.1471 3.2009 0.0 0
M  V30 21 F 2.598 5.25 0.0 0
M  V30 22 F 4.6471 5.799 0.0 0
M  V30 23 O -1.299 0.0 0.0 0
M  V30 24 C 0.0 -2.25 0.0 0
M  V30 25 C -2.598 -0.75 0.0 0
M  V30 26 O 1.299 -3.0 0.0 0
M  V30 27 C -1.299 -3.0 0.0 0
M  V30 28 C -3.8971 0.0 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 O -1.299 -4.5 0.0 0
M  V30 31 O -3.8971 1.5 0.0 0
M  V30 32 O -5.1961 -0.75 0.0 0
M  V30 33 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXXIE@LHDGFikgo`P@cbPDdMI@rP|d@iCJPJdJiCIICEHkHcHcHiUELhecejjjjjjjjjZ`@@ !BHuSlUKnm`NN{XgxwGDncRpAlnztcUNqT~Fv{XaqKhtoxxknm_``ZitcV?k\{xknm_`a{[WxwN~J{xobmnzv{[P

>  <Molecule Name>
BTM03374

>  <Molecule Name 2>
BTM03374

>  <InChI>
InChI=1S/C13H16F9NO9S/c1-23(2-3-31-9-6(26)4(24)5(25)7(32-9)8(27)28)33(29,30)13(21,22)11(16,17)10(14,15)12(18,19)20/h4-7,9,24-26H,2-3H2,1H3,(H,27,28)

>  <InChiKey>
IAQPLGPCMYEMQJ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(S(=O)(=O)N(C)CCOC1OC(C(O)=O)C(C(C1O)O)O)(F)F)(F)F)(C(F)(F)F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16F9NO9S

>  <Major_Isotope_Mass>
533.040206

>  <ALogP>
0.1605

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03374

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DSRUAYIFDCHEEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(S(=O)(=O)N(C)CCO)(F)F)(F)F)(C(F)(F)F)(F)F

>  <Precursor_InChI>
InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3

>  <Precursor_InChIKey>
DSRUAYIFDCHEEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.0081

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -6.75 0.0 0
M  V30 2 O 1.098 -6.75 0.0 0
M  V30 3 O 4.0981 -6.75 0.0 0
M  V30 4 O 2.598 -5.25 0.0 0
M  V30 5 O 2.598 -8.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 N 5.1961 -2.25 0.0 0
M  V30 9 S 5.1961 -0.75 0.0 0
M  V30 10 C 6.4952 -3.0 0.0 0
M  V30 11 O 5.9461 0.549 0.0 0
M  V30 12 O 6.6961 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 F 4.6471 1.299 0.0 0
M  V30 15 F 3.1471 1.299 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 F 1.848 -2.049 0.0 0
M  V30 18 F 3.3481 -2.049 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 F 2.049 1.299 0.0 0
M  V30 21 F 0.549 1.299 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 F 0.75 -2.049 0.0 0
M  V30 24 F -1.299 -1.5 0.0 0
M  V30 25 F -0.75 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fic`sPNPQ`bm@BAAEiAt`FPcHYdBrCYCl`NPrRPyJJRrFPrFQZjiZjjjh@@ !BHuP\UOamnvwxXoam~FKx[WxHGDlcRpAlHuP\U@AcGDlcR?abHuP\UOam_c]HbQkh

>  <Molecule Name>
BTM03375

>  <Molecule Name 2>
BTM03375

>  <InChI>
InChI=1S/C7H8F9NO6S2/c1-17(2-3-23-25(20,21)22)24(18,19)7(15,16)5(10,11)4(8,9)6(12,13)14/h2-3H2,1H3,(H,20,21,22)

>  <InChiKey>
KOEGHOZUFZRLOJ-UHFFFAOYSA-N

>  <SMILES>
C(C(C(S(=O)(=O)N(C)CCOS(O)(=O)=O)(F)F)(F)F)(C(F)(F)F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8F9NO6S2

>  <Major_Isotope_Mass>
436.964933

>  <ALogP>
1.7564

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03375

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DSRUAYIFDCHEEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C(S(=O)(=O)N(C)CCO)(F)F)(F)F)(C(F)(F)F)(F)F

>  <Precursor_InChI>
InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3

>  <Precursor_InChIKey>
DSRUAYIFDCHEEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.0081

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16 CFG=2
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkQR[efu}QJZjjjijAAt@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM03376

>  <Molecule Name 2>
BTM03376

>  <InChI>
InChI=1S/C10H16O8/c11-3-1-2-4-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h1-2,5-8,10-14H,3-4H2,(H,15,16)/b2-1+

>  <InChiKey>
JZHPINXHYPYJOX-OWOJBTEDSA-N

>  <SMILES>
C(C=CCO)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H16O8

>  <Major_Isotope_Mass>
264.084517

>  <ALogP>
-2.0743

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03376

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORTVZLZNOYNASJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CCO)O

>  <Precursor_InChI>
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2

>  <Precursor_InChIKey>
ORTVZLZNOYNASJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8 CFG=2
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBd@cIICddmTtDM@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM03377

>  <Molecule Name 2>
BTM03377

>  <InChI>
InChI=1S/C4H8O5S/c5-3-1-2-4-9-10(6,7)8/h1-2,5H,3-4H2,(H,6,7,8)/b2-1+

>  <InChiKey>
GHQBFJBQBUWBRQ-OWOJBTEDSA-N

>  <SMILES>
C(C=CCO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H8O5S

>  <Major_Isotope_Mass>
168.009244

>  <ALogP>
-0.4784

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03377

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORTVZLZNOYNASJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=CCO)O

>  <Precursor_InChI>
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2

>  <Precursor_InChIKey>
ORTVZLZNOYNASJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.05242

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 N -2.598 -1.9999 0.0 0
M  V30 11 C -2.598 -2.9999 0.0 0
M  V30 12 O -3.4641 -3.4999 0.0 0
M  V30 13 C -1.732 -3.4999 0.0 0
M  V30 14 C -3.4641 -4.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -4.3301 -4.9999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -0.866 -4.9999 0.0 0
M  V30 20 O -5.1961 -4.4999 0.0 0
M  V30 21 O -4.3301 -5.9999 0.0 0
M  V30 22 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}PHBHR@cSdyKVDhyInUuefv^B}Eh@Jjjih`@@ !BbKv~Otc|@XBH_Pc|r@JHoX`BbKu~Oxc|bGu~@Ha}_c~H@hc|u{vHoXb}

>  <Molecule Name>
BTM03378

>  <Molecule Name 2>
BTM03378

>  <InChI>
InChI=1S/C12H14N2O8/c15-7-8(16)10(12(18)19)22-11(9(7)17)13-5-1-3-6(4-2-5)14(20)21/h1-4,7-11,13,15-17H,(H,18,19)

>  <InChiKey>
OYSULFNIBNWSBS-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC=C(C=C1)NC2OC(C(O)C(O)C2O)C(O)=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O8

>  <Major_Isotope_Mass>
314.075015

>  <ALogP>
0.1767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03378

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYMLOMAKGOJONV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC=C(C=C1)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

>  <Precursor_InChIKey>
TYMLOMAKGOJONV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0429

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 N 5.1961 1.5 0.0 0 CHG=1
M  V30 3 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkmLAHdDvISdfyWVxV`@i`@@ !B_`BH?E_|U{v~@M]|e?r~`E_|usw~Ou_|

>  <Molecule Name>
BTM03379

>  <Molecule Name 2>
BTM03379

>  <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)

>  <InChiKey>
NQRLPDFELNCFHW-UHFFFAOYSA-N

>  <SMILES>
O=[N+](C1=CC=C(C=C1)NC(=O)C)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8N2O3

>  <Major_Isotope_Mass>
180.053492

>  <ALogP>
1.6452

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03379

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYMLOMAKGOJONV-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=[N+](C1=CC=C(C=C1)N)[O-]

>  <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

>  <Precursor_InChIKey>
TYMLOMAKGOJONV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0429

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkYR[efu{WQJbejjjj@Bh@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@bOrH?Gx@b@JHoP

>  <Molecule Name>
BTM03380

>  <Molecule Name 2>
BTM03380

>  <InChI>
InChI=1S/C13H17NO7/c1-20-7-4-2-6(3-5-7)14-12-10(17)8(15)9(16)11(21-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

>  <InChiKey>
AYLASSRQHALBEY-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-0.1761

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03380

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BHAAPTBBJKJZER-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
BHAAPTBBJKJZER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -3.8971 -2.9999 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DATf^UtYZ`@h@@ !B_`BH?M_|bGu~Oxc|bKvH_X`BbGvH?@

>  <Molecule Name>
BTM03381

>  <Molecule Name 2>
BTM03381

>  <InChI>
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)

>  <InChiKey>
XVAIDCNLVLTVFM-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(NC(=O)C)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
1.2924

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03381

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BHAAPTBBJKJZER-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=C(N)C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
BHAAPTBBJKJZER-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6963 0.0 0.0 0
M  V30 2 C 12.9959 -0.7503 0.0 0
M  V30 3 C 10.3967 -0.7503 0.0 0
M  V30 4 O 12.9959 -2.2509 0.0 0
M  V30 5 N 14.2955 0.0 0.0 0
M  V30 6 C 9.0971 0.0 0.0 0
M  V30 7 C 15.5951 -0.7503 0.0 0
M  V30 8 N 7.7975 -0.7503 0.0 0
M  V30 9 C 9.0971 1.5006 0.0 0
M  V30 10 C 16.8947 0.0 0.0 0
M  V30 11 C 14.8448 -2.0498 0.0 0
M  V30 12 C 16.3455 -2.0498 0.0 0
M  V30 13 C 6.4979 0.0 0.0 0
M  V30 14 O 7.7975 2.2509 0.0 0
M  V30 15 N 10.3967 2.2509 0.0 0
M  V30 16 C 18.1943 -0.7503 0.0 0
M  V30 17 C 16.8947 1.5006 0.0 0
M  V30 18 O 6.4979 1.5006 0.0 0
M  V30 19 C 5.1983 -0.7503 0.0 0
M  V30 20 C 10.3967 3.7516 0.0 0
M  V30 21 C 19.4939 0.0 0.0 0
M  V30 22 C 18.1943 2.2509 0.0 0
M  V30 23 C 3.8987 0.0 0.0 0
M  V30 24 C 11.6963 4.5019 0.0 0
M  V30 25 C 19.4939 1.5006 0.0 0
M  V30 26 C 20.7935 -0.7503 0.0 0
M  V30 27 C 2.5991 -0.7503 0.0 0
M  V30 28 O 12.9959 3.7516 0.0 0
M  V30 29 O 11.6963 6.0025 0.0 0
M  V30 30 N 22.0931 0.0 0.0 0
M  V30 31 C 20.0432 -2.0499 0.0 0
M  V30 32 C 19.318 -0.7938 0.0 0
M  V30 33 N 2.5991 -2.2509 0.0 0
M  V30 34 C 1.2995 0.0 0.0 0
M  V30 35 C 23.3927 -0.7503 0.0 0
M  V30 36 O 1.2995 1.5006 0.0 0
M  V30 37 O 0.0 -0.7503 0.0 0
M  V30 38 O 24.6923 -1.5006 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 2 30 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVZAH@BNGK`\KHmclRZP@cIEEeEHeECLedieMHh[ETMSUUTpMAQSUTl`@@ !Bu{vHoWx?u?rH?M^}bKu~@M_|mGos^xc|bOsW?M^}_`A~@Hb}u{wW?M\Bb@KW@gz@u{vHoWx@u{wW?GQ{|wm~Ox`Bu{u~@Hb}u{t

>  <Molecule Name>
BTM03382

>  <Molecule Name 2>
BTM03382

>  <InChI>
InChI=1S/C24H33N5O8S/c1-23(2,27-13-30)14-6-5-7-15(10-14)24(3,4)29-22(37)38-12-17(20(34)26-11-19(32)33)28-18(31)9-8-16(25)21(35)36/h5-7,10,16-17H,8-9,11-12,25H2,1-4H3,(H,26,34)(H,28,31)(H,29,37)(H,32,33)(H,35,36)

>  <InChiKey>
NVGSTLWGSXBGLX-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC(=C1)C(C)(N=C=O)C)C(C)(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H33N5O8S

>  <Major_Isotope_Mass>
551.204984

>  <ALogP>
-0.7107

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03382

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZYRZNIYJDKRHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC(=C1)C(C)(N=C=O)C)C(C)(N=C=O)C

>  <Precursor_InChI>
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3

>  <Precursor_InChIKey>
AZYRZNIYJDKRHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.1211

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.7942 -2.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 11.2583 -2.0 0.0 0
M  V30 17 C 9.5262 -2.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 11.2583 -2.9999 0.0 0
M  V30 23 C 9.5262 -3.0 0.0 0
M  V30 24 O 12.6243 -1.366 0.0 0
M  V30 25 C 13.1243 -0.4999 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 O 12.1243 -3.4999 0.0 0
M  V30 29 C 10.3923 -3.5 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 7.7942 4.0 0.0 0
M  V30 33 C 12.9903 -2.9999 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 C 13.8564 -3.4999 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 39 O 14.8564 -3.4999 0.0 0
M  V30 40 C 14.3564 -4.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 33 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 23 29
M  V30 41 1 24 25
M  V30 42 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUREH@NAGHVKDnmgobZVP@cIEDdiheEDideLeJhmChht]tLssUUUTpSPUTSUSTT@@@ !BbKwWoWx?b@KW@hb}bKwWoWx@b@I~O}\Bb@KW@gx@bKvHoWx@u{u~@Dc|b@H@_osWupKW@ox@bKwWo]^}_`BH?Gx?upJHoWx@u{t@oosW

>  <Molecule Name>
BTM03383

>  <Molecule Name 2>
BTM03383

>  <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)4-5-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)9-29(8-17-11-38-17)15-2-1-3-16(6-15)37-12-18-13-39-18/h1-3,6,17-21,30H,4-5,7-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

>  <InChiKey>
HSAVRMOJPURYQA-UHFFFAOYSA-N

>  <SMILES>
O1C(C1)CN(C2=CC=CC(=C2)OCC3OC3)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36N4O10S

>  <Major_Isotope_Mass>
584.215214

>  <ALogP>
-1.7199

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03383

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C1)CN(C2=CC=CC(=C2)OCC3OC3)CC4OC4

>  <Precursor_InChI>
InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

>  <Precursor_InChIKey>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1314

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 1.4999 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 N 13.8564 -0.5 0.0 0
M  V30 25 C 12.9903 0.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 8.6602 2.5 0.0 0
M  V30 28 O 7.7942 4.0 0.0 0
M  V30 29 C 13.8564 -1.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 12.9903 -2.0 0.0 0
M  V30 34 C 14.7224 0.9999 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 37 O 11.9903 -2.0 0.0 0
M  V30 38 C 12.4903 -2.866 0.0 0
M  V30 39 O 15.2224 1.866 0.0 0
M  V30 40 C 14.2224 1.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 34 40
M  V30 40 1 21 25
M  V30 41 1 37 38
M  V30 42 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUREH@AKNgfNC@emd\RVP@cIEDdhlhhidleLhihUhhhTLSRssUUUS@tEQMUTuTT@@@ !Bu?rH?M]}?`BHo]_|bOrH?Kx?uwvHoXb}uwwW@gx?oc~H?M_|u{wW_Xb}uwwW?Gx?bOr~O}\Bu{u~@Ox@bKu~O}\Boc~H?OsWo]\?_gvH

>  <Molecule Name>
BTM03384

>  <Molecule Name 2>
BTM03384

>  <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)4-5-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)13-39-16-3-1-2-15(6-16)29(8-17-11-37-17)9-18-12-38-18/h1-3,6,17-21,30H,4-5,7-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

>  <InChiKey>
TYYYIVJARLFUSD-UHFFFAOYSA-N

>  <SMILES>
O1C(C1)CN(C2=CC=CC(=C2)OCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)CC3OC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36N4O10S

>  <Major_Isotope_Mass>
584.215214

>  <ALogP>
-1.7199

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03384

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C1)CN(C2=CC=CC(=C2)OCC3OC3)CC4OC4

>  <Precursor_InChI>
InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

>  <Precursor_InChIKey>
VAGOJLCWTUPBKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1314

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8874 -9.0 0.0 0
M  V30 2 C 16.8874 -7.5 0.0 0
M  V30 3 O 18.1865 -6.75 0.0 0
M  V30 4 C 15.5884 -6.75 0.0 0
M  V30 5 O 15.5884 -5.25 0.0 0
M  V30 6 C 14.2894 -7.5 0.0 0
M  V30 7 C 14.2894 -4.5 0.0 0
M  V30 8 O 14.2894 -9.0 0.0 0
M  V30 9 C 12.9903 -6.7499 0.0 0
M  V30 10 O 14.2894 -3.0 0.0 0
M  V30 11 C 12.9903 -5.25 0.0 0
M  V30 12 O 11.6913 -7.4999 0.0 0
M  V30 13 C 12.9903 -2.25 0.0 0
M  V30 14 O 11.6913 -4.5 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 -3.0 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -2.25 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwAp@@HIrVkIMrsZ}kjjlITTmUUUP@UUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO@ox@M?sW?S_|u?tw?M_}M?sW?_x@

>  <Molecule Name>
BTM03385

>  <Molecule Name 2>
BTM03385

>  <InChI>
InChI=1S/C21H32O7/c1-13(2)7-5-3-4-6-8-14-9-11-15(12-10-14)27-21-18(24)16(22)17(23)19(28-21)20(25)26/h9-13,16-19,21-24H,3-8H2,1-2H3,(H,25,26)

>  <InChiKey>
NTCIHTOQERGSOG-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C(C=C1)CCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32O7

>  <Major_Isotope_Mass>
396.214803

>  <ALogP>
-0.5291

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03385

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)CCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3

>  <Precursor_InChIKey>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 -4.5 0.0 0
M  V30 2 O 12.7894 -4.5 0.0 0
M  V30 3 O 15.7894 -4.5 0.0 0
M  V30 4 O 14.2894 -3.0 0.0 0
M  V30 5 O 14.2894 -6.0 0.0 0
M  V30 6 C 12.9903 -2.25 0.0 0
M  V30 7 C 12.9903 -0.75 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 C 10.3923 -2.25 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe@R@HHpP@QddatRVRRRTdiZ`@jjj@@@ !B]Gosny]|RHIWwPE?U?rWWS\CU?qWOU^BUsuW`e\}UxIWOU^Boe|

>  <Molecule Name>
BTM03386

>  <Molecule Name 2>
BTM03386

>  <InChI>
InChI=1S/C15H24O4S/c1-13(2)7-5-3-4-6-8-14-9-11-15(12-10-14)19-20(16,17)18/h9-13H,3-8H2,1-2H3,(H,16,17,18)

>  <InChiKey>
RJBVOVVAFLGNFK-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=CC=C(C=C1)CCCCCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24O4S

>  <Major_Isotope_Mass>
300.13953

>  <ALogP>
0.8803

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03386

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)CCCCCCC(C)C

>  <Precursor_InChI>
InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3

>  <Precursor_InChIKey>
JSFITYFUKSFPBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
220.1827

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkIMrsZ}kXeQRuUUU@AT@@@ !B_`BH@m\Bu{u~@M\Bb@KW@m^}_`A~@Gx?upJHo]^}_c}~O}^}bKu~Op

>  <Molecule Name>
BTM03387

>  <Molecule Name 2>
BTM03387

>  <InChI>
InChI=1S/C14H19NO6/c1-6-3-4-8(5-7(6)2)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
GIAIWCOREIVEBJ-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
0.6853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03387

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOLQYFPDPKPQSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(N)=CC=C1C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
DOLQYFPDPKPQSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DAIge[FVh@J@@ !B_c?WoXa}u?sW_Wx@u?sW@gx@uwwW?@

>  <Molecule Name>
BTM03388

>  <Molecule Name 2>
BTM03388

>  <InChI>
InChI=1S/C10H13NO/c1-7-4-5-10(6-8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
UAOIEEWQVAXCFY-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(NC(=O)C)=CC=C1C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
2.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03388

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOLQYFPDPKPQSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(N)=CC=C1C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
DOLQYFPDPKPQSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 N 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`r@NRLFJ\`dDfUuefvZLmz@BjjjZH@@ !Bb@I~@Hb}b@JH?Hb}bOrHoWx?b@JH_Wx@bKu~Oxc|b@KWoXb}bKt

>  <Molecule Name>
BTM03389

>  <Molecule Name 2>
BTM03389

>  <InChI>
InChI=1S/C12H14FNO6/c13-5-1-3-6(4-2-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,(H,18,19)

>  <InChiKey>
XJOLAAVDZPBHEG-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(F)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14FNO6

>  <Major_Isotope_Mass>
287.080515

>  <ALogP>
0.0458

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03389

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(F)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

>  <Precursor_InChIKey>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
111.0484

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvH`NdIAIe]Zf`@i`@@ !BbOq~@Ha}bOrH@ha}bOrHoWx?bOp

>  <Molecule Name>
BTM03390

>  <Molecule Name 2>
BTM03390

>  <InChI>
InChI=1S/C8H8FNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)

>  <InChiKey>
JHEFOJNPLXSWNZ-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(F)C=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8FNO

>  <Major_Isotope_Mass>
153.058992

>  <ALogP>
1.5143

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03390

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(F)C=C1

>  <Precursor_InChI>
InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

>  <Precursor_InChIKey>
KRZCOLNOCZKSDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
111.0484

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C 0.0 -3.4999 0.0 0
M  V30 16 C -2.598 3.0 0.0 0
M  V30 17 O -2.598 0.0 0.0 0
M  V30 18 C -3.4641 1.5 0.0 0
M  V30 19 C -2.598 4.0 0.0 0
M  V30 20 C -3.4641 2.5 0.0 0
M  V30 21 O -4.3301 1.0 0.0 0
M  V30 22 O -1.732 4.5 0.0 0
M  V30 23 O -3.4641 4.5 0.0 0
M  V30 24 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasQHBHL@cQ`ejwlIQrS\rjvmvrIT\mAAEUUTtP@@ !B_`CW@h`BbKu~@Gx?bOrH?Hb}_`A~@H`B_c~H@hb}uwvHoXc|_c}~Owx@bKvHoP

>  <Molecule Name>
BTM03391

>  <Molecule Name 2>
BTM03391

>  <InChI>
InChI=1S/C13H16N2O9/c1-23-5-2-3-6(7(4-5)15(21)22)14-12-10(18)8(16)9(17)11(24-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
GCTGQHPOFLNOTA-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1[N+]([O-])=O)OC)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16N2O9

>  <Major_Isotope_Mass>
344.08558

>  <ALogP>
0.0781

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03391

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1[N+]([O-])=O)OC)N

>  <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0534

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 15 C 5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}BAHXDtxeNR[fUVqUhHHf`@@ !B_g~wo_C}_g?p_K_}|OwpoWy?|KspoOB}m?wpoP

>  <Molecule Name>
BTM03392

>  <Molecule Name 2>
BTM03392

>  <InChI>
InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)

>  <InChiKey>
QGEGALJODPBPGR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1[N+]([O-])=O)OC)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O4

>  <Major_Isotope_Mass>
210.064057

>  <ALogP>
1.5466

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03392

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1[N+]([O-])=O)OC)N

>  <Precursor_InChI>
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
QFMJFXFXQAFGBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0534

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 12.1243 1.4999 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 7.7942 3.0 0.0 0
M  V30 25 C 12.9903 0.9999 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 8.6602 2.5 0.0 0
M  V30 28 O 7.7942 4.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\AH@AKCfNC@emgo`@cIEDdhlhhieEdbiiYTMUUUS@tQQMS@@@ !B@h`?_`A~oXb}upJH@h`?_osW@Gz}upA~o]\BbOsW@m\?_`KW@Gz}b@A~o]^}u?sWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM03393

>  <Molecule Name 2>
BTM03393

>  <InChI>
InChI=1S/C20H29N3O8S/c1-12-4-2-3-5-16(12)31-10-13(9-24)32-11-15(19(28)22-8-18(26)27)23-17(25)7-6-14(21)20(29)30/h2-5,13-15,24H,6-11,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)

>  <InChiKey>
MUOCOCYISQCWNI-UHFFFAOYSA-N

>  <SMILES>
O(CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C1=CC=CC=C1C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H29N3O8S

>  <Major_Isotope_Mass>
471.167536

>  <ALogP>
-0.8287

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03393

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KFUSXMDYOPXKKT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC1CO1)C2=CC=CC=C2C

>  <Precursor_InChI>
InChI=1S/C10H12O2/c1-8-4-2-3-5-10(8)12-7-9-6-11-9/h2-5,9H,6-7H2,1H3

>  <Precursor_InChIKey>
KFUSXMDYOPXKKT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0837

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 O -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 O 1.299 -3.0 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -1.299 -4.4999 0.0 0
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 O -5.1961 -0.7499 0.0 0
M  V30 16 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAr@LTDZso@BDeVV[Yejjjjij@@ !BuwpwO]]|Msw~_}_|M{u~@K_}_c?W@c_|BKtwo]^}

>  <Molecule Name>
BTM03394

>  <Molecule Name 2>
BTM03394

>  <InChI>
InChI=1S/C8H14O7S/c9-3-4(10)6(7(12)13)15-8(5(3)11)14-1-2-16/h3-6,8-11,16H,1-2H2,(H,12,13)

>  <InChiKey>
MAOVQTZSJKFWDC-UHFFFAOYSA-N

>  <SMILES>
C(CS)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H14O7S

>  <Major_Isotope_Mass>
254.046024

>  <ALogP>
-1.5708

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03394

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CS)O

>  <Precursor_InChI>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

>  <Precursor_InChIKey>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
78.01393

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 O 6.0621 0.0 0.0 0
M  V30 14 O 3.4641 -3.5 0.0 0
M  V30 15 O 5.1961 -3.5 0.0 0
M  V30 16 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAr@L\dZso@BDieY[yEjjjjij@@ !Bu{vHoWx?upJH@m]}_`CW_Xb}_c?W?M_|bKwWo]^}

>  <Molecule Name>
BTM03395

>  <Molecule Name 2>
BTM03395

>  <InChI>
InChI=1S/C8H14O7S/c9-1-2-16-8-5(12)3(10)4(11)6(15-8)7(13)14/h3-6,8-12H,1-2H2,(H,13,14)

>  <InChiKey>
PMFVTUZKZUKVMP-UHFFFAOYSA-N

>  <SMILES>
C(CSC1C(C(O)C(C(O1)C(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H14O7S

>  <Major_Isotope_Mass>
254.046024

>  <ALogP>
-1.7974

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03395

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CS)O

>  <Precursor_InChI>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

>  <Precursor_InChIKey>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
78.01393

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 7 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
daxBPHSB@HxHrRPyKUP@@ !BaK_[ms}l@Fp?Xs}lOvL

>  <Molecule Name>
BTM03396

>  <Molecule Name 2>
BTM03396

>  <InChI>
InChI=1S/C2H6O4S2/c3-8(4,5)6-1-2-7/h7H,1-2H2,(H,3,4,5)

>  <InChiKey>
TXYRSZFMJWFHND-UHFFFAOYSA-N

>  <SMILES>
C(CS)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C2H6O4S2

>  <Major_Isotope_Mass>
157.970751

>  <ALogP>
0.0251

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03396

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CS)O

>  <Precursor_InChI>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

>  <Precursor_InChIKey>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
78.01393

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 O 11.2583 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 7.7942 3.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 8.6602 2.5 0.0 0
M  V30 20 O 7.7942 4.0 0.0 0
M  V30 21 N 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}qq@FZJIQdy[t@Q@HrQIJIJZ[IJJVUUULuTuL@@ !BbGwW_X`BupJH_]]}_`BH@m\Bu?rH?Gx@uwu~@M_|bOsW_Xa}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM03397

>  <Molecule Name 2>
BTM03397

>  <InChI>
InChI=1S/C12H21N3O7S2/c13-7(12(21)22)1-2-9(17)15-8(6-24-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)

>  <InChiKey>
ALAQSGVQJQCUKW-UHFFFAOYSA-N

>  <SMILES>
C(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21N3O7S2

>  <Major_Isotope_Mass>
383.082092

>  <ALogP>
-2.5126

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03397

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CS)O

>  <Precursor_InChI>
InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2

>  <Precursor_InChIKey>
DGVVWUTYPXICAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
78.01393

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.2554 0.0 0
M  V30 2 C -1.3003 -4.5046 0.0 0
M  V30 3 O -2.6007 -5.2554 0.0 0
M  V30 4 C -1.3003 -3.0031 0.0 0
M  V30 5 O -2.6007 -2.2523 0.0 0
M  V30 6 C 0.0 -2.2523 0.0 0
M  V30 7 C -2.6007 -0.7507 0.0 0
M  V30 8 O 1.3003 -3.0031 0.0 0
M  V30 9 C 0.0 -0.7507 0.0 0
M  V30 10 O -3.9011 0.0 0.0 0
M  V30 11 C -1.3003 0.0 0.0 0
M  V30 12 O 1.3003 0.0 0.0 0
M  V30 13 C -5.2015 -0.7507 0.0 0
M  V30 14 O -1.3003 1.5015 0.0 0
M  V30 15 C -6.5019 0.0 0.0 0
M  V30 16 C -5.2015 -2.2523 0.0 0
M  V30 17 C -7.8023 -0.7507 0.0 0
M  V30 18 C -6.5019 1.5015 0.0 0
M  V30 19 C -6.5019 -3.0031 0.0 0
M  V30 20 C -3.9011 -3.0031 0.0 0
M  V30 21 C -7.8023 -2.2523 0.0 0
M  V30 22 C -8.0034 1.5015 0.0 0
M  V30 23 C -6.5019 3.0031 0.0 0
M  V30 24 C -5.0003 1.5015 0.0 0
M  V30 25 C -3.2508 -1.7051 0.0 0
M  V30 26 C -2.6007 -3.7538 0.0 0
M  V30 27 C -4.6519 -4.3035 0.0 0
M  V30 28 C -9.1027 -3.0031 0.0 0
M  V30 29 C -8.3519 -4.3035 0.0 0
M  V30 30 C -10.403 -3.7538 0.0 0
M  V30 31 C -9.8534 -1.7027 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`PN@@@DBNIMKBaHrDRDcDSHrDaDbLbDFHDTRJZjjj`Hbjjj`@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwwW?H`B_`CWoWx@bKvH@m_|]Oos^x`B]Oos^wx@u?qJDD@i

>  <Molecule Name>
BTM03398

>  <Molecule Name 2>
BTM03398

>  <InChI>
InChI=1S/C24H38O7/c1-22(2,3)12-10-13(23(4,5)6)18(14(11-12)24(7,8)9)30-21-17(27)15(25)16(26)19(31-21)20(28)29/h10-11,15-17,19,21,25-27H,1-9H3,(H,28,29)

>  <InChiKey>
JSSSOSGHLRTMSV-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H38O7

>  <Major_Isotope_Mass>
438.261754

>  <ALogP>
4.089

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03398

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

>  <Precursor_InChIKey>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.2296

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6122 -0.754 0.0 0
M  V30 2 O 2.2351 -2.0602 0.0 0
M  V30 3 O 3.3663 0.552 0.0 0
M  V30 4 O 1.3061 0.0 0.0 0
M  V30 5 O 3.9183 -1.5081 0.0 0
M  V30 6 C 0.0 -0.754 0.0 0
M  V30 7 C -1.3061 0.0 0.0 0
M  V30 8 C 0.0 -2.2622 0.0 0
M  V30 9 C -2.6122 -0.754 0.0 0
M  V30 10 C -1.3061 1.5081 0.0 0
M  V30 11 C -1.3061 -3.0163 0.0 0
M  V30 12 C 1.3061 -3.0163 0.0 0
M  V30 13 C -2.6122 -2.2622 0.0 0
M  V30 14 C -2.8143 1.5081 0.0 0
M  V30 15 C -1.3061 3.0163 0.0 0
M  V30 16 C 0.202 1.5081 0.0 0
M  V30 17 C 1.8253 -1.6424 0.0 0
M  V30 18 C 2.6122 -3.7704 0.0 0
M  V30 19 C 0.552 -4.3224 0.0 0
M  V30 20 C -3.9183 -3.0163 0.0 0
M  V30 21 C -3.1642 -4.3224 0.0 0
M  V30 22 C -5.2244 -3.7704 0.0 0
M  V30 23 C -4.6724 -1.7102 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}@R@HHpP@PTQDEdIBPbQFQBCDJLmPDQUUU@@@ !BmGos^xc|u?rHoXc|_c~H_Wx@bGwWoWx?bOq_JYTPupKs^{Q{bKu~O|hPPBd

>  <Molecule Name>
BTM03399

>  <Molecule Name 2>
BTM03399

>  <InChI>
InChI=1S/C18H30O4S/c1-16(2,3)12-10-13(17(4,5)6)15(22-23(19,20)21)14(11-12)18(7,8)9/h10-11H,1-9H3,(H,19,20,21)

>  <InChiKey>
CWWHTFFPHXXYHH-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30O4S

>  <Major_Isotope_Mass>
342.18648

>  <ALogP>
5.4984

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03399

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C

>  <Precursor_InChI>
InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3

>  <Precursor_InChIKey>
PFEFOYRSMXVNEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.2296

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0412 -0.7318 0.0 0
M  V30 2 C 5.0467 -0.8364 0.0 0
M  V30 3 N 4.3776 -0.0932 0.0 0
M  V30 4 C 4.5467 -1.7024 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 N 3.5686 -1.4945 0.0 0
M  V30 7 C 4.9535 -2.6159 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.8254 -2.1636 0.0 0
M  V30 10 O 4.3657 -3.4249 0.0 0
M  V30 11 C 2.598 0.9999 0.0 0
M  V30 12 C 1.8744 -1.8546 0.0 0
M  V30 13 C 4.7724 -4.3385 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 C 1.1312 -2.5237 0.0 0
M  V30 16 C 1.6665 -0.8764 0.0 0
M  V30 17 O 4.1846 -5.1475 0.0 0
M  V30 18 C 5.7669 -4.443 0.0 0
M  V30 19 C 1.732 2.4999 0.0 0
M  V30 20 C 0.1802 -2.2147 0.0 0
M  V30 21 C 0.7154 -0.5674 0.0 0
M  V30 22 C 4.5914 -6.0611 0.0 0
M  V30 23 O 6.3547 -3.634 0.0 0
M  V30 24 C 6.1737 -5.3566 0.0 0
M  V30 25 C -0.0276 -1.2366 0.0 0
M  V30 26 C 4.0036 -6.8701 0.0 0
M  V30 27 C 5.5859 -6.1656 0.0 0
M  V30 28 O 7.1682 -5.4611 0.0 0
M  V30 29 C -0.9787 -0.9275 0.0 0
M  V30 30 O 3.0091 -6.7655 0.0 0
M  V30 31 O 4.4103 -7.7836 0.0 0
M  V30 32 O 5.9926 -7.0791 0.0 0
M  V30 33 C -1.7218 -1.5967 0.0 0
M  V30 34 C -1.1866 0.0505 0.0 0
M  V30 35 C -1.5139 -2.5748 0.0 0
M  V30 36 C -2.6729 -1.2876 0.0 0
M  V30 37 C -2.1377 0.3595 0.0 0
M  V30 38 N -0.6004 -2.9815 0.0 0
M  V30 39 N -2.1831 -3.318 0.0 0
M  V30 40 C -2.8808 -0.3095 0.0 0
M  V30 41 N -0.7049 -3.9761 0.0 0
M  V30 42 N -1.6831 -4.184 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 5 6
M  V30 43 1 21 25
M  V30 44 1 24 27
M  V30 45 1 37 40
M  V30 46 2 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWVNH@DJJVQYY@fmkgo`HcHheDdddhhddimLeEiXeEdQPTMtlSrKKRuUUATEQUMA@qTP`@@ !BcS@_I`KHTTBKaDBNe?sFHFsGUsu[UDBN?m|OiTZ`dmAlQu\}N?P{}DBNcP|@cdZ`tcAlQzsGVuScfDBNPHxfHB|exNi[uEoTzaAXDz~e`GyXK@

>  <Molecule Name>
BTM03400

>  <Molecule Name 2>
BTM03400

>  <InChI>
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-41-28-23(38)21(36)22(37)24(42-28)27(39)40)35(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-34-32-26/h4-7,9-12,21-24,28,36-38H,2-3,8,13-14H2,1H3,(H,39,40)(H,31,32,33,34)

>  <InChiKey>
CIANECYYZOBTKQ-UHFFFAOYSA-N

>  <SMILES>
N1(CC=2C=CC(C=3C(C=4NN=NN4)=CC=CC3)=CC2)C(COC5OC(C(O)=O)C(C(C5O)O)O)=C(Cl)N=C1CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H31ClN6O7

>  <Major_Isotope_Mass>
598.194275

>  <ALogP>
0.9679

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03400

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(CC=2C=CC(C=3C(C=4NN=NN4)=CC=CC3)=CC2)C(CO)=C(Cl)N=C1CCCC

>  <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

>  <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.1621

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0412 -0.7318 0.0 0
M  V30 2 C 5.0467 -0.8364 0.0 0
M  V30 3 N 4.3776 -0.0932 0.0 0
M  V30 4 C 4.5467 -1.7024 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 N 3.5686 -1.4945 0.0 0
M  V30 7 C 4.9535 -2.6159 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.8254 -2.1636 0.0 0
M  V30 10 O 5.948 -2.7205 0.0 0
M  V30 11 C 1.732 -0.4999 0.0 0
M  V30 12 C 3.0333 -3.1418 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 2.2902 -3.8109 0.0 0
M  V30 15 C 3.9844 -3.4508 0.0 0
M  V30 16 C 0.0 -0.4999 0.0 0
M  V30 17 C 2.4981 -4.789 0.0 0
M  V30 18 C 4.1923 -4.4289 0.0 0
M  V30 19 C 3.4492 -5.098 0.0 0
M  V30 20 C 3.6571 -6.0762 0.0 0
M  V30 21 C 2.9139 -6.7453 0.0 0
M  V30 22 C 4.6081 -6.3852 0.0 0
M  V30 23 C 1.9629 -6.4363 0.0 0
M  V30 24 C 3.1218 -7.7235 0.0 0
M  V30 25 C 4.8161 -7.3634 0.0 0
M  V30 26 N 1.6539 -5.4853 0.0 0
M  V30 27 N 1.1539 -7.0241 0.0 0
M  V30 28 C 4.0729 -8.0325 0.0 0
M  V30 29 N 0.6539 -5.4853 0.0 0
M  V30 30 N 0.3448 -6.4363 0.0 0
M  V30 31 C 1.1539 -8.0241 0.0 0
M  V30 32 O 2.0199 -8.5241 0.0 0
M  V30 33 C 0.2878 -8.5241 0.0 0
M  V30 34 C 2.0199 -9.5241 0.0 0
M  V30 35 O -0.5781 -8.0241 0.0 0
M  V30 36 C 0.2878 -9.5241 0.0 0
M  V30 37 C 2.8859 -10.0241 0.0 0
M  V30 38 C 1.1539 -10.0241 0.0 0
M  V30 39 O -0.5781 -10.0241 0.0 0
M  V30 40 O 3.7519 -9.5241 0.0 0
M  V30 41 O 2.8859 -11.0241 0.0 0
M  V30 42 O 1.1539 -11.0241 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 5 6
M  V30 43 1 18 19
M  V30 44 1 25 28
M  V30 45 2 29 30
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWVNH@DJIeckiOdV^QYPHcHheDdeeDelhheEeKDhieDQQDdMl]]cSRuUTDAA@qUUUSTC@@@ !BNtn_qh{_o]^OSXa}wsFYgx`BDqaoi]KPzsSigqLX[pUoA^f_[zVYg}mTaDmoiV~epBXqw}mT@m_Pc]^}u?q~O}^}bGwWo]_|_c}~O}^}_`CWoP

>  <Molecule Name>
BTM03401

>  <Molecule Name 2>
BTM03401

>  <InChI>
InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)

>  <InChiKey>
OVOPSQNVVWGEQG-UHFFFAOYSA-N

>  <SMILES>
N1(CC=2C=CC(C=3C(C=4N(N=NN4)C5C(C(O)C(C(O5)C(O)=O)O)O)=CC=CC3)=CC2)C(CO)=C(Cl)N=C1CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H31ClN6O7

>  <Major_Isotope_Mass>
598.194275

>  <ALogP>
0.7653

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03401

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(CC=2C=CC(C=3C(C=4NN=NN4)=CC=CC3)=CC2)C(CO)=C(Cl)N=C1CCCC

>  <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

>  <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.1621

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0412 -0.7318 0.0 0
M  V30 2 C 5.0467 -0.8364 0.0 0
M  V30 3 N 4.3776 -0.0932 0.0 0
M  V30 4 C 4.5467 -1.7024 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 N 3.5686 -1.4945 0.0 0
M  V30 7 C 4.9535 -2.6159 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.8254 -2.1636 0.0 0
M  V30 10 O 5.948 -2.7205 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 3.0333 -3.1418 0.0 0
M  V30 13 S 6.3547 -3.634 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 2.2902 -3.8109 0.0 0
M  V30 16 C 3.9844 -3.4508 0.0 0
M  V30 17 O 7.2683 -3.2273 0.0 0
M  V30 18 O 5.4412 -4.0407 0.0 0
M  V30 19 O 6.7615 -4.5475 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 2.4981 -4.789 0.0 0
M  V30 22 C 4.1923 -4.4289 0.0 0
M  V30 23 C 3.4492 -5.098 0.0 0
M  V30 24 C 3.6571 -6.0762 0.0 0
M  V30 25 C 2.9139 -6.7453 0.0 0
M  V30 26 C 4.6081 -6.3852 0.0 0
M  V30 27 C 1.9629 -6.4363 0.0 0
M  V30 28 C 3.1218 -7.7235 0.0 0
M  V30 29 C 4.8161 -7.3634 0.0 0
M  V30 30 N 1.6539 -5.4853 0.0 0
M  V30 31 N 1.1539 -7.0241 0.0 0
M  V30 32 C 4.0729 -8.0325 0.0 0
M  V30 33 N 0.6539 -5.4853 0.0 0
M  V30 34 N 0.3448 -6.4363 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 5 6
M  V30 35 1 22 23
M  V30 36 1 29 32
M  V30 37 2 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZVBD@DJKg`XY@hd`H`pHrJIQIIIJJQIOJJIQYDTUMG_@ptmUUPKPDDCEPH@@ !BwpyKN{vHcyJ_FUKPu{w[UHBN?c}oiUKPbGwikunTG?jn@HBN?c?Oe\~UVyQoi]mTfQ?FpF~e[zUKaMCRfY?|bCF@

>  <Molecule Name>
BTM03402

>  <Molecule Name 2>
BTM03402

>  <InChI>
InChI=1S/C22H23ClN6O4S/c1-2-3-8-20-24-21(23)19(14-33-34(30,31)32)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31,32)(H,25,26,27,28)

>  <InChiKey>
OBTYZIQHQWQMEG-UHFFFAOYSA-N

>  <SMILES>
N1(CC=2C=CC(C=3C(C=4NN=NN4)=CC=CC3)=CC2)C(COS(O)(=O)=O)=C(Cl)N=C1CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23ClN6O4S

>  <Major_Isotope_Mass>
502.119002

>  <ALogP>
2.5638

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03402

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(CC=2C=CC(C=3C(C=4NN=NN4)=CC=CC3)=CC2)C(CO)=C(Cl)N=C1CCCC

>  <Precursor_InChI>
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)

>  <Precursor_InChIKey>
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.1621

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -3.4641 -2.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 O -2.598 -3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 3 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVkQR[efu}QJZjjjkj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOS\}MswW_@

>  <Molecule Name>
BTM03403

>  <Molecule Name 2>
BTM03403

>  <InChI>
InChI=1S/C10H14O8/c11-3-1-2-4-17-10-7(14)5(12)6(13)8(18-10)9(15)16/h5-8,10-14H,3-4H2,(H,15,16)

>  <InChiKey>
ZRZAOPGULJCPNM-UHFFFAOYSA-N

>  <SMILES>
C(O)C#CCOC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O8

>  <Major_Isotope_Mass>
262.068867

>  <ALogP>
-1.9517

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03403

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(O)C#CCO

>  <Precursor_InChI>
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

>  <Precursor_InChIKey>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.03677

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C 0.0 -2.5 0.0 0
M  V30 9 C 0.0 -3.5 0.0 0
M  V30 10 O 0.866 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 3 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBd@cIICddmUt@@ !Bv?BD|@AcOvL@[@Ac@FL@XpAl

>  <Molecule Name>
BTM03404

>  <Molecule Name 2>
BTM03404

>  <InChI>
InChI=1S/C4H6O5S/c5-3-1-2-4-9-10(6,7)8/h5H,3-4H2,(H,6,7,8)

>  <InChiKey>
BAGCWBKGGOIBHX-UHFFFAOYSA-N

>  <SMILES>
C(O)C#CCOS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H6O5S

>  <Major_Isotope_Mass>
165.993594

>  <ALogP>
-0.3558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03404

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(O)C#CCO

>  <Precursor_InChI>
InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

>  <Precursor_InChIKey>
DLDJFQGPPSQZKI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.03677

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 15.5884 -0.75 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0
M  V30 5 C 12.9903 -2.25 0.0 0
M  V30 6 C 16.8875 0.0 0.0 0
M  V30 7 O 10.3923 -0.75 0.0 0
M  V30 8 O 14.2894 -3.0 0.0 0
M  V30 9 N 18.1865 -0.75 0.0 0
M  V30 10 C 16.8875 1.5 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 O 15.5884 2.25 0.0 0
M  V30 14 N 18.1865 2.25 0.0 0
M  V30 15 O 9.0932 1.5 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 O 19.4855 1.5 0.0 0
M  V30 18 C 20.7846 -0.75 0.0 0
M  V30 19 C 18.1865 3.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 7.0442 -2.049 0.0 0
M  V30 22 C 8.5442 -2.049 0.0 0
M  V30 23 C 22.0836 0.0 0.0 0
M  V30 24 C 19.4855 4.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 23.3827 -0.75 0.0 0
M  V30 27 O 20.7846 3.75 0.0 0
M  V30 28 O 19.4855 6.0 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 N 23.3827 -2.25 0.0 0
M  V30 31 C 24.6817 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 25.9807 -0.75 0.0 0
M  V30 34 O 24.6817 1.5 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\\IH@AKKfNCG@em`XP@cIEDdhlhhimIdbheChcUUUSLuUUMUMP@@ !BbOsW?Ha}_`CW_Xc|bOsW?Gx?bGwW_Xa}uwu~Oxc|_c?W?Gx?bGws^KQxuwwW_Xc|u?sW?Gx?bGu~@M]}b@I~O}\BbGvH@`

>  <Molecule Name>
BTM03405

>  <Molecule Name 2>
BTM03405

>  <InChI>
InChI=1S/C23H41N3O9S/c1-4-5-6-7-10-23(2,3)22(34)35-13-15(12-27)36-14-17(20(31)25-11-19(29)30)26-18(28)9-8-16(24)21(32)33/h15-17,27H,4-14,24H2,1-3H3,(H,25,31)(H,26,28)(H,29,30)(H,32,33)

>  <InChiKey>
GAJJMVPRLMXKLK-UHFFFAOYSA-N

>  <SMILES>
OCC(COC(=O)C(CCCCCC)(C)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H41N3O9S

>  <Major_Isotope_Mass>
535.256351

>  <ALogP>
-3.3688

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03405

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQWAKSKPSOFJFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C1)COC(=O)C(CCCCCC)(C)C

>  <Precursor_InChI>
InChI=1S/C13H24O3/c1-4-5-6-7-8-13(2,3)12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3

>  <Precursor_InChIKey>
QQWAKSKPSOFJFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
228.1725

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.5999 -0.7505 0.0 0
M  V30 2 O 3.2498 0.5494 0.0 0
M  V30 3 O 4.1009 -0.7505 0.0 0
M  V30 4 N 1.2999 0.0 0.0 0 VAL=4
M  V30 5 C 2.5999 -2.2515 0.0 0
M  V30 6 C 1.2999 1.501 0.0 0
M  V30 7 C 0.0 -0.7505 0.0 0
M  V30 8 C 3.8998 -3.0021 0.0 0
M  V30 9 C 1.2999 -3.0021 0.0 0
M  V30 10 C 2.5999 2.2515 0.0 0
M  V30 11 C 0.0 2.2515 0.0 0
M  V30 12 O 0.0 -2.2515 0.0 0
M  V30 13 C -1.2999 0.0 0.0 0
M  V30 14 C 3.8998 -4.5031 0.0 0
M  V30 15 C 1.2999 -4.5031 0.0 0
M  V30 16 C 3.8998 1.501 0.0 0
M  V30 17 C 2.5999 3.7526 0.0 0
M  V30 18 C 0.0 3.7526 0.0 0
M  V30 19 C -1.2999 -3.0021 0.0 0
M  V30 20 O -1.2999 1.501 0.0 0
M  V30 21 C -2.5999 -0.7505 0.0 0
M  V30 22 C 2.5999 -5.2537 0.0 0
M  V30 23 O 3.8998 0.0 0.0 0
M  V30 24 C 5.1998 2.2515 0.0 0
M  V30 25 C 3.8998 4.5031 0.0 0
M  V30 26 C 1.2999 4.5031 0.0 0
M  V30 27 O -1.2999 4.5031 0.0 0
M  V30 28 C -1.2999 -4.5031 0.0 0
M  V30 29 C -2.5999 -2.2515 0.0 0
M  V30 30 O -3.8998 0.0 0.0 0
M  V30 31 C 5.1998 3.7526 0.0 0
M  V30 32 C 6.4997 1.501 0.0 0
M  V30 33 O 3.8998 6.0042 0.0 0
M  V30 34 N 1.2999 6.0042 0.0 0
M  V30 35 C -2.5999 3.7526 0.0 0
M  V30 36 O 0.0 -5.2537 0.0 0
M  V30 37 O -2.5999 -5.2537 0.0 0
M  V30 38 O -3.8998 -3.0021 0.0 0
M  V30 39 C 6.4997 4.5031 0.0 0
M  V30 40 C 7.7997 2.2515 0.0 0
M  V30 41 C 7.7997 3.7526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 2 17 26
M  V30 26 1 18 27
M  V30 27 1 19 28
M  V30 28 1 19 29
M  V30 29 1 21 30
M  V30 30 2 24 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 27 35
M  V30 35 2 28 36
M  V30 36 1 28 37
M  V30 37 1 29 38
M  V30 38 1 31 39
M  V30 39 2 32 40
M  V30 40 2 39 41
M  V30 41 1 15 22
M  V30 42 1 18 26
M  V30 43 1 21 29
M  V30 44 1 25 31
M  V30 45 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[TMH@LHXDMLfek`\RZP@`hbHJDaHRDQHQDaLaHQHphQDRDqA\jbfJNF^yEVj@JBBhZJhFf`@h@@@ !BO^LBxpmrMGI~@NL}_o`t]PmrMGKknkX{MGHt\`mu_oa~~NL}iOgcOSQumclK\`mrMGHt\nnzmcnvNw{xBwU~~G{xMGWqANL}xstK\`mrBwT

>  <Molecule Name>
BTM03406

>  <Molecule Name 2>
BTM03406

>  <InChI>
InChI=1S/C27H25N2O11S/c1-39-16-11-15(17-18(19(16)28)21(31)14-10-6-5-9-13(14)20(17)30)29(41(37,38)12-7-3-2-4-8-12)26-24(34)22(32)23(33)25(40-26)27(35)36/h2-11,22-26,29,32-34H,28H2,1H3,(H,35,36)

>  <InChiKey>
PKDRUCCUNSYSME-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C(=O)C3=C(N)C(OC)=CC([NH](S(=O)(=O)C4=CC=CC=C4)C5OC(C(O)C(O)C5O)C(O)=O)=C13)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H25N2O11S

>  <Major_Isotope_Mass>
585.117906

>  <ALogP>
1.1502

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03406

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C(=O)C3=C(N)C(OC)=CC(NS(=O)(=O)C4=CC=CC=C4)=C13)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3

>  <Precursor_InChIKey>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
408.0779

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 O 0.0 2.25 0.0 0
M  V30 18 C -2.598 2.25 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 C -3.8971 1.5 0.0 0
M  V30 23 C -2.598 3.75 0.0 0
M  V30 24 O -5.1961 -0.75 0.0 0
M  V30 25 N -3.8971 -3.0 0.0 0
M  V30 26 C 0.0 -5.25 0.0 0
M  V30 27 C -5.1961 2.25 0.0 0
M  V30 28 C -3.8971 4.5 0.0 0
M  V30 29 C -3.8971 -4.5 0.0 0
M  V30 30 C -5.1961 3.75 0.0 0
M  V30 31 O -2.598 -5.25 0.0 0
M  V30 32 C -5.1961 -5.25 0.0 0
M  V30 33 C -2.598 -6.75 0.0 0
M  V30 34 O -6.4951 -4.5 0.0 0
M  V30 35 C -5.1961 -6.75 0.0 0
M  V30 36 C -1.299 -7.5 0.0 0
M  V30 37 C -3.8971 -7.5 0.0 0
M  V30 38 O -6.4951 -7.5 0.0 0
M  V30 39 O 0.0 -6.75 0.0 0
M  V30 40 O -1.299 -9.0 0.0 0
M  V30 41 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 12 16
M  V30 42 1 15 20
M  V30 43 1 19 22
M  V30 44 1 28 30
M  V30 45 1 35 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[TMH@LAhD@bnghZV^QP@cIIBhhdhehhcDdemieELhmOGLdjmkdRUj@@`FbAhHjjihH`@@ !BraA@J]\B_c}~@M^}bGwW@h`B_c}~O}^}_`A~@Ha}_c?W@m\Bb@JH@gx@u{u~@Gx@bKwW@m\Bb@KWoXb}_`BH@m\Bb@JHoWx@_`A~Ox`BbOp

>  <Molecule Name>
BTM03407

>  <Molecule Name 2>
BTM03407

>  <InChI>
InChI=1S/C27H24N2O11S/c1-39-16-11-15(29-41(37,38)12-7-3-2-4-8-12)17-18(21(31)14-10-6-5-9-13(14)20(17)30)19(16)28-26-24(34)22(32)23(33)25(40-26)27(35)36/h2-11,22-26,28-29,32-34H,1H3,(H,35,36)

>  <InChiKey>
LTLLLUMWAYBXJD-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C(=O)C3=C(NC4OC(C(O)C(O)C4O)C(O)=O)C(OC)=CC(NS(=O)(=O)C5=CC=CC=C5)=C13)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H24N2O11S

>  <Major_Isotope_Mass>
584.110081

>  <ALogP>
1.6032

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03407

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C(=O)C3=C(N)C(OC)=CC(NS(=O)(=O)C4=CC=CC=C4)=C13)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3

>  <Precursor_InChIKey>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
408.0779

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 O 0.0 2.25 0.0 0
M  V30 18 C -2.598 2.25 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 C -3.8971 1.5 0.0 0
M  V30 23 C -2.598 3.75 0.0 0
M  V30 24 O -5.1961 -0.75 0.0 0
M  V30 25 N -3.8971 -3.0 0.0 0
M  V30 26 C 0.0 -5.25 0.0 0
M  V30 27 C -5.1961 2.25 0.0 0
M  V30 28 C -3.8971 4.5 0.0 0
M  V30 29 C -3.8971 -4.5 0.0 0
M  V30 30 C -5.1961 3.75 0.0 0
M  V30 31 O -2.598 -5.25 0.0 0
M  V30 32 C -5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 12 16
M  V30 33 1 15 20
M  V30 34 1 19 22
M  V30 35 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TFH@LAhD@bng`@cIIBhhdhehhcDdemiixydeUm\mP@D@tPMACA@@@ !BraA@J]_|_c}~@M^}bGwW?Hc|_c}~O}^}_`A~@Ha}_c?W?M_|bOrH?Gx@u{u~@Gx@bKwW@m\BbOsWoXb}_`@

>  <Molecule Name>
BTM03408

>  <Molecule Name 2>
BTM03408

>  <InChI>
InChI=1S/C23H18N2O6S/c1-13(26)24-21-18(31-2)12-17(25-32(29,30)14-8-4-3-5-9-14)19-20(21)23(28)16-11-7-6-10-15(16)22(19)27/h3-12,25H,1-2H3,(H,24,26)

>  <InChiKey>
DWVMVOXSDKOGPF-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C(=O)C3=C(NC(=O)C)C(OC)=CC(NS(=O)(=O)C4=CC=CC=C4)=C13)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H18N2O6S

>  <Major_Isotope_Mass>
450.088557

>  <ALogP>
3.0717

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03408

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR1242

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C(=O)C3=C(N)C(OC)=CC(NS(=O)(=O)C4=CC=CC=C4)=C13)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H16N2O5S/c1-28-16-11-15(23-29(26,27)12-7-3-2-4-8-12)17-18(19(16)22)21(25)14-10-6-5-9-13(14)20(17)24/h2-11,23H,22H2,1H3

>  <Precursor_InChIKey>
ZUWHJJGOYZUNDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
408.0779

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 N 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 C 16.8874 -3.0 0.0 0
M  V30 16 C 14.2894 -2.9999 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 10.3923 3.75 0.0 0
M  V30 21 C 18.1865 -2.25 0.0 0
M  V30 22 C 14.2894 -4.5 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 12.9903 -5.2499 0.0 0
M  V30 26 C 15.5884 -5.25 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 N 11.6913 -4.4999 0.0 0
M  V30 31 C 12.9903 -6.7499 0.0 0
M  V30 32 C 15.5884 -6.75 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 C 10.3923 -5.2499 0.0 0
M  V30 36 C 14.2894 -7.4999 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 39 O 9.0932 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 2 30 35
M  V30 35 2 31 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 2 35 39
M  V30 39 1 17 21
M  V30 40 1 32 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQZAH@BNKK`\CHmcbZVP@cIEEeEDhheLdUheEDhTX`bolZZjBXahjBZBdY@@@ !BMxIHoHD@U?tHw]x?RKs^Oy]}|EvA@E_}BMt~Ws\B?c|w`db|RKqHO_x@`P@HwU^BrOqHoMx?RKqW?TD@?d@HwXD@MxJH@c^BRKpw``

>  <Molecule Name>
BTM03409

>  <Molecule Name 2>
BTM03409

>  <InChI>
InChI=1S/C25H27N5O8S/c26-17(24(36)37)9-10-21(32)29-20(23(35)27-12-22(33)34)13-39-25(38)30-19-8-4-2-6-16(19)11-15-5-1-3-7-18(15)28-14-31/h1-8,17,20H,9-13,26H2,(H,27,35)(H,29,32)(H,30,38)(H,33,34)(H,36,37)

>  <InChiKey>
QUIGEDWVFNBMRE-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1N=C=O)CC2=CC=CC=C2NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H27N5O8S

>  <Major_Isotope_Mass>
557.158034

>  <ALogP>
0.0851

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03409

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JIABEENURMZTTI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1N=C=O)CC2=CC=CC=C2N=C=O

>  <Precursor_InChI>
InChI=1S/C15H10N2O2/c18-10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17-11-19/h1-8H,9H2

>  <Precursor_InChIKey>
JIABEENURMZTTI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0742

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -3.6807 1.2024 0.0 0
M  V30 17 N -4.1807 0.3364 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 9 11
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhipp@IFBAANZ\dwKMlzIW`mUUUTm@@@ !BfPAxyA?j^znY@I?j^NR_zgnkfPBY@@y?w|X_zb~M?W\

>  <Molecule Name>
BTM03410

>  <Molecule Name 2>
BTM03410

>  <InChI>
InChI=1S/C8H11N3O6/c12-3-4(13)6(8(15)16)17-7(5(3)14)11-2-9-1-10-11/h1-7,12-14H,(H,15,16)

>  <InChiKey>
WPCXJJWPKYQEHZ-UHFFFAOYSA-N

>  <SMILES>
N1(N=CN=C1)C2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11N3O6

>  <Major_Isotope_Mass>
245.064785

>  <ALogP>
-2.2573

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03410

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSPMIYGKQJPBQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1N=CN=C1

>  <Precursor_InChI>
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

>  <Precursor_InChIKey>
NSPMIYGKQJPBQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
69.03269

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 11.2583 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwqJ@AVVsagAGL}pAFRJIIQYQQSZYEQRrjjjfYijfi`@@ !BupJH@m]}_`BH_]_|u?rH?Gx?uwvH_]]}bGu~O}_|_c~H?Gx?_`CW_Xa}bGvH?H`B_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM03411

>  <Molecule Name 2>
BTM03411

>  <InChI>
InChI=1S/C17H27N3O9S/c1-9(2)17(28)29-7-10(6-21)30-8-12(15(25)19-5-14(23)24)20-13(22)4-3-11(18)16(26)27/h10-12,21H,1,3-8,18H2,2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
BMCTVRDRUUCABX-UHFFFAOYSA-N

>  <SMILES>
C(OC(=O)C(C)=C)C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H27N3O9S

>  <Major_Isotope_Mass>
449.1468

>  <ALogP>
-2.0908

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03411

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOZRXNHHFUQHIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(OC(=O)C(C)=C)C1CO1

>  <Precursor_InChI>
InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3

>  <Precursor_InChIKey>
VOZRXNHHFUQHIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0629

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 O 10.3923 -1.5 0.0 0
M  V30 14 O 11.2583 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 O 13.9903 0.0 0.0 0
M  V30 26 C 13.4903 0.866 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqJ@JZVhugMzL}pAFRIJJIQSS[IIQQSp\zjjfYjjfjf`@@ !Bu{vHo]\Bb@KWoWx@bKu~@M\Bb@KW@gx?b@I~@M^}_`BHo]\BupJH@m^}u{u~@OrH@Gy~O}\B_`CWoP

>  <Molecule Name>
BTM03412

>  <Molecule Name 2>
BTM03412

>  <InChI>
InChI=1S/C17H27N3O9S/c1-9(17(27)29-6-10-5-28-10)7-30-8-12(15(24)19-4-14(22)23)20-13(21)3-2-11(18)16(25)26/h9-12H,2-8,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
JPVASXLRVNHHGJ-UHFFFAOYSA-N

>  <SMILES>
C(OC(=O)C(C)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C1CO1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H27N3O9S

>  <Major_Isotope_Mass>
449.1468

>  <ALogP>
-2.6321

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03412

>  <Aromatic OH-glucuronidation>
GSH-conjugation of alpha,beta-unsaturated carbonyl

>  <Reaction>
BTMR0229

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOZRXNHHFUQHIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(OC(=O)C(C)=C)C1CO1

>  <Precursor_InChI>
InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3

>  <Precursor_InChIKey>
VOZRXNHHFUQHIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0629

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -1.299 1.5 0.0 0
M  V30 21 C -3.8971 4.5 0.0 0
M  V30 22 C -3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkYEMDhidmMEEQJRUjjjj@bJ@@@ !B_`CW?Hc|bKu~`OC|upJH?Ha}_hA~@Gx?bOsWoXa}_c?W?Gx?bOrH_Wx?

>  <Molecule Name>
BTM03413

>  <Molecule Name 2>
BTM03413

>  <InChI>
InChI=1S/C15H20O7/c1-6-4-7(2)12(8(3)5-6)21-15-11(18)9(16)10(17)13(22-15)14(19)20/h4-5,9-11,13,15-18H,1-3H3,(H,19,20)

>  <InChiKey>
GRECXYLQSVUQGV-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C(C)C=C1C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
1.3464

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03413

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C(C)C=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

>  <Precursor_InChIKey>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C 1.299 -3.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 13 14
M  V30 14 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzJJJjZu@QD@@ !BmGos^}\BbOsWo]\B_c?W_Wx@uwvH_Wx?uwt

>  <Molecule Name>
BTM03414

>  <Molecule Name 2>
BTM03414

>  <InChI>
InChI=1S/C9H12O4S/c1-6-4-7(2)9(8(3)5-6)13-14(10,11)12/h4-5H,1-3H3,(H,10,11,12)

>  <InChiKey>
UZHPOOAUNSNERK-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C)C=C(C)C=C1C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
2.7558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03414

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C)C=C(C)C=C1C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

>  <Precursor_InChIKey>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 1.5 0.0 0
M  V30 2 C 9.5262 1.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 7.7942 3.0 0.0 0
M  V30 7 O 11.2583 1.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 N 7.7942 4.0 0.0 0
M  V30 10 C 6.9282 2.5 0.0 0
M  V30 11 C 10.3923 -1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 6.9282 4.5 0.0 0
M  V30 14 O 6.0621 3.0 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 9.5262 -1.9999 0.0 0
M  V30 17 C 11.2583 -2.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 O 6.0621 4.0 0.0 0
M  V30 20 C 6.9282 5.5 0.0 0
M  V30 21 C 6.0621 1.0 0.0 0
M  V30 22 C 9.5262 -2.9999 0.0 0
M  V30 23 C 11.2583 -3.0 0.0 0
M  V30 24 O 12.6243 -1.366 0.0 0
M  V30 25 C 13.1243 -0.4999 0.0 0
M  V30 26 C 6.0621 6.0 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0
M  V30 28 C 10.3923 -3.5 0.0 0
M  V30 29 C 6.0621 7.0 0.0 0
M  V30 30 O 6.9282 -0.4999 0.0 0
M  V30 31 O 5.1961 -0.4999 0.0 0
M  V30 32 C 10.3923 -4.5 0.0 0
M  V30 33 N 6.9282 7.5 0.0 0
M  V30 34 C 5.1961 7.5 0.0 0
M  V30 35 C 11.2583 -5.0 0.0 0
M  V30 36 O 4.3301 7.0 0.0 0
M  V30 37 O 5.1961 8.5 0.0 0
M  V30 38 C 11.2583 -6.0 0.0 0
M  V30 39 C 12.1243 -4.5 0.0 0
M  V30 40 C 12.1243 -6.5 0.0 0
M  V30 41 C 12.9903 -5.0 0.0 0
M  V30 42 C 12.9903 -6.0 0.0 0
M  V30 43 N 13.8564 -6.5 0.0 0
M  V30 44 C 13.8564 -7.5 0.0 0
M  V30 45 C 14.7224 -6.0 0.0 0
M  V30 46 C 12.9903 -8.0 0.0 0
M  V30 47 C 14.7224 -5.0 0.0 0
M  V30 48 O 11.9903 -8.0 0.0 0
M  V30 49 C 12.4903 -8.866 0.0 0
M  V30 50 O 15.2224 -4.1339 0.0 0
M  V30 51 C 14.2224 -4.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 32 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 1 23 28
M  V30 52 1 24 25
M  V30 53 1 41 42
M  V30 54 1 48 49
M  V30 55 1 50 51
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el~zEH@NAG@UVKDnkglR_Xp@cIEDdiheEDideLeUDh]EBeeDeEFmnaaY_PxtzjjjfBZBjIji`@jjjHh@@ !BbKwWoWx?b@KW@m^}bKwWoWx@b@I~O}\Bu?rH?Hb}_`CWoWx@u{vHoX`BbOq}us}~upJH?Gx@u{u~@Hb}b@I~O}\BbKu~@M^}_c~H@ha}bGvH@hb}b@I~Owx@bKv}b@JH@G{|up

>  <Molecule Name>
BTM03415

>  <Molecule Name 2>
BTM03415

>  <InChI>
InChI=1S/C35H47N5O10S/c36-30(35(46)47)9-10-32(42)38-31(34(45)37-12-33(43)44)21-51-29(17-41)16-40(15-28-20-50-28)25-7-3-23(4-8-25)11-22-1-5-24(6-2-22)39(13-26-18-48-26)14-27-19-49-27/h1-8,26-31,41H,9-21,36H2,(H,37,45)(H,38,42)(H,43,44)(H,46,47)

>  <InChiKey>
MXIYXBUCJKTJGH-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC=C(C1)N(CC2CO2)CC3CO3)CC=4C=CC(=CC4)N(CC5CO5)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H47N5O10S

>  <Major_Isotope_Mass>
729.304364

>  <ALogP>
0.0223

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03415

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAUAZXVRLVIARB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC=C(C1)N(CC2CO2)CC3CO3)CC=4C=CC(=CC4)N(CC5CO5)CC6CO6

>  <Precursor_InChI>
InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2

>  <Precursor_InChIKey>
FAUAZXVRLVIARB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.2205

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 N 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 O 0.0 -2.25 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 6.4952 0.0 0.0 0
M  V30 13 C 5.1961 2.25 0.0 0
M  V30 14 C -1.299 -3.0 0.0 0
M  V30 15 O -1.299 1.5 0.0 0
M  V30 16 C -2.598 -0.75 0.0 0
M  V30 17 C 6.4952 1.5 0.0 0
M  V30 18 C -1.299 -4.5 0.0 0
M  V30 19 C -2.598 -2.25 0.0 0
M  V30 20 O -3.8971 0.0 0.0 0
M  V30 21 O 7.7942 2.25 0.0 0
M  V30 22 O 0.0 -5.25 0.0 0
M  V30 23 O -2.598 -5.25 0.0 0
M  V30 24 O -3.8971 -3.0 0.0 0
M  V30 25 C 7.7942 3.75 0.0 0
M  V30 26 C 9.0932 4.5 0.0 0
M  V30 27 C 6.4952 4.5 0.0 0
M  V30 28 C 9.0932 6.0 0.0 0
M  V30 29 C 6.4952 6.0 0.0 0
M  V30 30 C 7.7942 6.75 0.0 0
M  V30 31 S 7.7942 8.25 0.0 0
M  V30 32 O 7.0442 9.549 0.0 0
M  V30 33 O 6.2942 8.25 0.0 0
M  V30 34 N 9.0932 9.0 0.0 0
M  V30 35 N 9.0932 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 1 13 17
M  V30 36 1 16 19
M  V30 37 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZRMD@LJHTXDIGLbjfno`P@axHrRPqSQIJKSIQZqIYRDpKqHzyZhJBhjfh@IZH@@@ !BDITiWpJHOwz}b@A~oXb}u?sW@h`?_c}~@Gz}b@A~o]\BupJH@h`?_kwW@Gx@_kwW?M\?_kwWo]\?_kwWDITiWs}~o]\

>  <Molecule Name>
BTM03416

>  <Molecule Name 2>
BTM03416

>  <InChI>
InChI=1S/C18H23N4O11S2/c19-21-34(28,29)11-5-1-9(2-6-11)32-10-3-7-12(8-4-10)35(30,31)22(20)17-15(25)13(23)14(24)16(33-17)18(26)27/h1-8,13-17,21-25H,19-20H2,(H,26,27)

>  <InChiKey>
YFIBTMXZMUJVQK-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)[NH](N)C3OC(C(O)C(O)C3O)C(O)=O)S(=O)(=O)NN

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N4O11S2

>  <Major_Isotope_Mass>
535.080475

>  <ALogP>
-1.7995

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03416

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NBOCQTNZUPTTEI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)NN)S(=O)(=O)NN

>  <Precursor_InChI>
InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2

>  <Precursor_InChIKey>
NBOCQTNZUPTTEI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.0405

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 5.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 O 6.0621 5.9999 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 6.0621 7.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 O 6.9282 7.4999 0.0 0
M  V30 28 C 5.1961 7.5 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 5.1961 8.5 0.0 0
M  V30 32 C 4.3301 7.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 35 C 4.3301 9.0 0.0 0
M  V30 36 C 3.4641 7.5 0.0 0
M  V30 37 O 3.4641 9.5 0.0 0
M  V30 38 C 3.4641 8.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 9 12
M  V30 39 1 36 38
M  V30 40 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\EH@IGCfK@laie`XRP@cIEDheMeDieddhhiYhdXIicRSSUUUTtuUSMUMUU@@@ !BupJH@m^}_`BHoWx?u?sW?H`B_c}~@Hb}u{vHo]\B_c~H@gx?u{vHoXb}upJH@hc|_c}~@M^}_`BHo]\B_c}~Ox`Bu{wWo]^}_c|

>  <Molecule Name>
BTM03417

>  <Molecule Name 2>
BTM03417

>  <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-5-1-12(7-16(19)28)10-36-24(35)13-2-4-17-18(8-13)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
RLUCSWUTOMANGM-UHFFFAOYSA-N

>  <SMILES>
C12CC(CCC1O2)C(=O)OCC3CC(O)C(CC3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O10S

>  <Major_Isotope_Mass>
559.219965

>  <ALogP>
-3.566

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03417

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(CCC1O2)C(=O)OCC3CC4OC4CC3

>  <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

>  <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1361

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 C 7.7942 6.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 6.4951 6.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 5.1961 6.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 O 5.1961 8.25 0.0 0
M  V30 25 C 3.8971 6.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 C 2.598 6.75 0.0 0
M  V30 30 C 3.8971 4.5 0.0 0
M  V30 31 N 2.598 -2.25 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 1.299 6.0 0.0 0
M  V30 34 C 2.598 3.75 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 37 O 0.0 5.25 0.0 0
M  V30 38 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 9 12
M  V30 39 1 34 38
M  V30 40 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\EH@IOGfG@hnemd\RP@cIEDheLdieLleDihhUhhIiCRSSUUUUMMUMMUTuU@@@ !B_`BHoXc|u?q~Oxb}_`A~@Hb}u{wW?M\B_c}~O}\Bu{wWoXb}_`CW@gx?upI~@M^}bKwWoWx@upI~Ox`B_c?Wo]^}u{vHo]^}_c|

>  <Molecule Name>
BTM03418

>  <Molecule Name 2>
BTM03418

>  <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-7-12(1-4-16(19)28)10-36-24(35)13-2-5-17-18(8-13)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
TZYDZCAJXDIJPO-UHFFFAOYSA-N

>  <SMILES>
C12CC(CCC1O2)C(=O)OCC3CC(C(O)CC3)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O10S

>  <Major_Isotope_Mass>
559.219965

>  <ALogP>
-3.566

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03418

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(CCC1O2)C(=O)OCC3CC4OC4CC3

>  <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

>  <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1361

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 5.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 O 7.7942 5.9999 0.0 0
M  V30 21 O 6.0621 5.9999 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 6.0621 7.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 C 5.1961 7.5 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 5.1961 8.5 0.0 0
M  V30 32 C 4.3301 7.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 35 C 4.3301 9.0 0.0 0
M  V30 36 C 3.4641 7.5 0.0 0
M  V30 37 O 3.4641 9.5 0.0 0
M  V30 38 C 3.4641 8.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 9 12
M  V30 39 1 36 38
M  V30 40 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\EH@IGCfK@lbie`XRP@cIEDheMeDieLleDhYhdXIicRSSUUUTttuTuUMUU@@@ !BupJH?Gx@uwvHoXc|u?sW?Hc|_c?W_Xb}uwvHo]_|_c~H?Gx?_`CW_Xb}bKwW@hc|bOq~O}]}_`BHo]\B_c}~Oxc|u{wWo]^}_c|

>  <Molecule Name>
BTM03419

>  <Molecule Name 2>
BTM03419

>  <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-5-2-13(8-16(19)28)24(35)36-10-12-1-4-17-18(7-12)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
UKCFDHQXZGVXJD-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CCC1SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OCC2CC3OC3CC2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O10S

>  <Major_Isotope_Mass>
559.219965

>  <ALogP>
-3.566

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03419

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(CCC1O2)C(=O)OCC3CC4OC4CC3

>  <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

>  <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1361

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 C 7.7942 6.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 7.7942 8.25 0.0 0
M  V30 18 O 6.4951 6.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 5.1961 6.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 3.8971 6.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 C 2.598 6.75 0.0 0
M  V30 30 C 3.8971 4.5 0.0 0
M  V30 31 N 2.598 -2.25 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 1.299 6.0 0.0 0
M  V30 34 C 2.598 3.75 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 37 O 0.0 5.25 0.0 0
M  V30 38 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 9 12
M  V30 39 1 34 38
M  V30 40 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\EH@IOGfG@hdemd\RP@cIEDheLdihimddhhhUhhIiCRSSUUUULsUUMUTuU@@@ !BuwvHoWx?upJH?Hb}uwwW_Xb}_`CW@m\BbOsW?Hc|_`CW_Wx@bKu~@M\BbOrH?M]}bKvHoWx@upI~Owx?bOsWo]^}_`BHo]^}_c|

>  <Molecule Name>
BTM03420

>  <Molecule Name 2>
BTM03420

>  <InChI>
InChI=1S/C24H37N3O10S/c25-14(23(33)34)3-6-20(29)27-15(22(32)26-9-21(30)31)11-38-19-8-13(2-4-16(19)28)24(35)36-10-12-1-5-17-18(7-12)37-17/h12-19,28H,1-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

>  <InChiKey>
TZMZGMXAUAFPOY-UHFFFAOYSA-N

>  <SMILES>
C1(CC(CCC1O)C(=O)OCC2CC3OC3CC2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37N3O10S

>  <Major_Isotope_Mass>
559.219965

>  <ALogP>
-3.566

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03420

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12CC(CCC1O2)C(=O)OCC3CC4OC4CC3

>  <Precursor_InChI>
InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2

>  <Precursor_InChIKey>
YXALYBMHAYZKAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.1361

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 9 11
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`p@I@PSfkIMrsZ}kbUEKUUUT@E@@@ !Bu{wW?Gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c~HoWx@bOrH@gx@bOp

>  <Molecule Name>
BTM03421

>  <Molecule Name 2>
BTM03421

>  <InChI>
InChI=1S/C13H17NO6/c1-6-2-4-7(5-3-6)14-12-10(17)8(15)9(16)11(20-12)13(18)19/h2-5,8-12,14-17H,1H3,(H,18,19)

>  <InChiKey>
TVYMJFZYLDZDQS-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO6

>  <Major_Isotope_Mass>
283.105587

>  <ALogP>
0.1991

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03421

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0734

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvH@DAIge\YZ`@`@@ !B_c~Ho]]}bOrH_Wx@bOrH@gx@bOp

>  <Molecule Name>
BTM03422

>  <Molecule Name 2>
BTM03422

>  <InChI>
InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

>  <InChiKey>
YICAMJWHIUMFDI-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C)C=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO

>  <Major_Isotope_Mass>
149.084064

>  <ALogP>
1.6676

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03422

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C)C=C1

>  <Precursor_InChI>
InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

>  <Precursor_InChIKey>
RZXMPPFPUUCRFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.0734

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 4.3301 0.9999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 -1.5 0.0 0
M  V30 11 N 3.4641 -0.5 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 0.866 -2.0 0.0 0
M  V30 21 C 2.598 -1.9999 0.0 0
M  V30 22 C 0.866 -3.0 0.0 0
M  V30 23 O 3.4641 -1.4999 0.0 0
M  V30 24 C 2.598 -3.0 0.0 0
M  V30 25 C 0.0 -3.5 0.0 0
M  V30 26 C 1.732 -3.5 0.0 0
M  V30 27 O 3.4641 -3.5 0.0 0
M  V30 28 O -0.866 -3.0 0.0 0
M  V30 29 O 0.0 -4.5 0.0 0
M  V30 30 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg`j@EDeZNVkv^xHcHhhdedmMEEBhieDpWYpPQUMSUUTtP@@ !B_`BH?M\BbKu~@Gx@_c?W@m\B_`CWoX`BbKu~@M\Bb@I~@M^}bKu~@H`BupJH@hb}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM03423

>  <Molecule Name 2>
BTM03423

>  <InChI>
InChI=1S/C18H22ClNO10/c1-6(21)11(15-13(23)12(22)14(24)16(30-15)18(26)27)17(25)20-8-5-9(28-2)7(19)4-10(8)29-3/h4-5,11-16,22-24H,1-3H3,(H,20,25)(H,26,27)

>  <InChiKey>
SRERHPBOBHXUIE-UHFFFAOYSA-N

>  <SMILES>
C(C(C(C)=O)C1OC(C(O)C(O)C1O)C(O)=O)(NC2=C(C=C(C(=C2)OC)Cl)OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22ClNO10

>  <Major_Isotope_Mass>
447.093224

>  <ALogP>
-0.729

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03423

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MOUVJGIRLPZEES-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CC(C)=O)(NC1=C(C=C(C(=C1)OC)Cl)OC)=O

>  <Precursor_InChI>
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)

>  <Precursor_InChIKey>
MOUVJGIRLPZEES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.0611

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -1.732 2.5 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -2.598 3.0 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -3.4641 1.5 0.0 0
M  V30 17 C -2.598 4.0 0.0 0
M  V30 18 C -3.4641 2.5 0.0 0
M  V30 19 O -4.3301 1.0 0.0 0
M  V30 20 O -1.732 4.5 0.0 0
M  V30 21 O -3.4641 4.5 0.0 0
M  V30 22 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 9 11
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}PHBHL@cSdyKVDhyInYWmfvQJ}EhHHjjih`@@ !Bu?q~@M^}upI~wwx@u{wWo]_|_c?WoWx@upJH?M\Buwu~@Gx@_c?W@m_|

>  <Molecule Name>
BTM03424

>  <Molecule Name 2>
BTM03424

>  <InChI>
InChI=1S/C12H14N2O8/c15-7-8(16)10(12(18)19)22-11(9(7)17)13-5-3-1-2-4-6(5)14(20)21/h1-4,7-11,13,15-17H,(H,18,19)

>  <InChiKey>
VEHLRRUCQAPNIT-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=CC=C1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14N2O8

>  <Major_Isotope_Mass>
314.075015

>  <ALogP>
0.1767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03424

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=CC=C1N

>  <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

>  <Precursor_InChIKey>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0429

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 2.598 -2.0 0.0 0
M  V30 13 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkmLAHXDvISdfye^EV``a`@@ !Bm{vwoGy?m{tHo[^|_g}~_{^}|Ku~_{^|

>  <Molecule Name>
BTM03425

>  <Molecule Name 2>
BTM03425

>  <InChI>
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)

>  <InChiKey>
BUNFNRVLMKHKIT-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=CC=C1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8N2O3

>  <Major_Isotope_Mass>
180.053492

>  <ALogP>
1.6452

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03425

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=CC=C1N

>  <Precursor_InChI>
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2

>  <Precursor_InChIKey>
DPJCXCZTLWNFOH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0429

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.4999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 O 6.0621 2.9999 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 O 3.4641 2.5 0.0 0
M  V30 9 C 4.3301 4.0 0.0 0
M  V30 10 S 5.1961 -0.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.4999 0.0 0
M  V30 14 O 3.4641 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 S 2.598 0.0 0.0 0
M  V30 17 O 7.7942 3.9999 0.0 0
M  V30 18 O 6.9282 5.4999 0.0 0
M  V30 19 O 5.1961 5.4999 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 S 7.7942 0.0 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@r`L\lFJPAD`cpQTHzDYHhdhhideEeUaFjjjjjZjj@@ !Bu{vHoWx?upJH@m]}_`CWoWx@bKu~O}\BupJH@h`BbKwWo]^}_`BHoX`Bb@JHoP

>  <Molecule Name>
BTM03426

>  <Molecule Name 2>
BTM03426

>  <InChI>
InChI=1S/C13H24O6S5/c14-8-9(15)11(12(17)18)19-13(10(8)16)24-6-7(23-4-2-21)5-22-3-1-20/h7-11,13-16,20-21H,1-6H2,(H,17,18)

>  <InChiKey>
GQPQLZJGTNXSCQ-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCS)SCCS)SC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O6S5

>  <Major_Isotope_Mass>
436.017643

>  <ALogP>
0.8621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03426

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 14.2894 -3.0 0.0 0
M  V30 8 O 14.2894 1.5 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 S 7.7942 -0.75 0.0 0
M  V30 11 C 14.2894 -4.5 0.0 0
M  V30 12 C 15.5884 -2.25 0.0 0
M  V30 13 O 16.8874 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 12.9903 -5.25 0.0 0
M  V30 16 O 15.5884 -5.25 0.0 0
M  V30 17 O 16.8874 -3.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 S 3.8971 0.0 0.0 0
M  V30 21 S 5.1961 2.25 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 S 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@r`L\L{pPAD`cHPTHzDYHhdheLeEiTlaZjjjjfjjj@@ !Bu{vHoWx?upJH@m]}_`CW_Xb}_c?W@m_|b@JHo]^}u{vHoWx@b@JH?Hb}b@JHoP

>  <Molecule Name>
BTM03427

>  <Molecule Name 2>
BTM03427

>  <InChI>
InChI=1S/C13H24O6S5/c14-8-9(15)11(12(17)18)19-13(10(8)16)24-4-3-23-7(5-21)6-22-2-1-20/h7-11,13-16,20-21H,1-6H2,(H,17,18)

>  <InChiKey>
CDQRPTGKGLLLLI-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCS)SCCSC1C(C(O)C(C(O1)C(O)=O)O)O)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O6S5

>  <Major_Isotope_Mass>
436.017643

>  <ALogP>
0.8621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03427

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 14.2894 -3.0 0.0 0
M  V30 8 O 14.2894 1.5 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 S 7.7942 -0.75 0.0 0
M  V30 11 C 14.2894 -4.5 0.0 0
M  V30 12 C 15.5884 -2.25 0.0 0
M  V30 13 O 16.8874 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 12.9903 -5.25 0.0 0
M  V30 16 O 15.5884 -5.25 0.0 0
M  V30 17 O 16.8874 -3.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 S 3.8971 0.0 0.0 0
M  V30 20 C 5.1961 -2.25 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 S 6.4951 -3.0 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 S 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fac@r`L\L{pPAD`aHQTHzDYHhdheLeEkDeaZjjjjfjjj@@ !Bu{vHoWx?u?rH?M]}_`CW_Xb}_c?W?M_|b@JHo]^}u{vHoXc|_c~HoXb}bOrHoP

>  <Molecule Name>
BTM03428

>  <Molecule Name 2>
BTM03428

>  <InChI>
InChI=1S/C13H24O6S5/c14-8-9(15)11(12(17)18)19-13(10(8)16)24-4-3-22-6-7(5-21)23-2-1-20/h7-11,13-16,20-21H,1-6H2,(H,17,18)

>  <InChiKey>
RNRUOHTXMPJSTB-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCSC1C(C(O)C(C(O1)C(O)=O)O)O)SCCS)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24O6S5

>  <Major_Isotope_Mass>
436.017643

>  <ALogP>
0.8621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03428

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 S 2.598 0.0 0.0 0
M  V30 9 S 3.4641 1.5 0.0 0
M  V30 10 S 7.7942 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkL@j@BNBABIBCB@gIHhldbjjjj`@ !BupJH@gx?uwu~@Ha}u?rH?Hc|uwwW?M]}

>  <Molecule Name>
BTM03429

>  <Molecule Name 2>
BTM03429

>  <InChI>
InChI=1S/C8H18S5/c1-13(5-3-10)8(6-11)7-12-4-2-9/h8H,2-7H2,1H3,(H2-,9,10,11)/p+1

>  <InChiKey>
ZABUMFQNDDPOJH-UHFFFAOYSA-O

>  <SMILES>
C(C(CSCCS)[S+](CCS)C)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H19S5

>  <Major_Isotope_Mass>
275.009031

>  <ALogP>
2.2451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03429

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0 CHG=1
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 S 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 S 7.7942 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 S 4.3301 -2.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dkL@j@BFBABEBCB@eJeyWzjjj`@ !Bmwsp_Gy?mwwp_[]|_g?p_K]}mwvw_K]}

>  <Molecule Name>
BTM03430

>  <Molecule Name 2>
BTM03430

>  <InChI>
InChI=1S/C8H18S5/c1-13(5-3-10)7-8(6-11)12-4-2-9/h8H,2-7H2,1H3,(H2-,9,10,11)/p+1

>  <InChiKey>
RTSDPXCOSVTKBR-UHFFFAOYSA-O

>  <SMILES>
C(C(C[S+](CCS)C)SCCS)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H19S5

>  <Major_Isotope_Mass>
275.009031

>  <ALogP>
2.2451

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03430

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 S 10.3923 -1.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 C 11.2583 -2.0 0.0 0
M  V30 15 S 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 11.2583 -3.0 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 S 12.1243 -3.5 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 S 14.7224 0.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lFF@FCCmOIego`@b@HDBG@ahHvBLdRRbbTRTrVRRTrceUUTuMUUSUL@@@ !Bu?rH?M]}bGwW?Hc|_c}~@M]}bGwW_Xa}u?sW?Gx?bOq~O}]}uwvH_Xa}upKW?Hc|b@I~O}]}_`BH_Wx?bOp

>  <Molecule Name>
BTM03431

>  <Molecule Name 2>
BTM03431

>  <InChI>
InChI=1S/C17H31N3O6S6/c18-12(17(25)26)1-2-14(21)20-13(16(24)19-7-15(22)23)10-32-31-9-11(30-6-4-28)8-29-5-3-27/h11-13,27-28H,1-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
BNSQSJGBDROWLM-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCS)SCCS)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N3O6S6

>  <Major_Isotope_Mass>
565.053712

>  <ALogP>
0.1469

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03431

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 11.2583 0.0 0.0 0
M  V30 8 C 10.3923 -1.5 0.0 0
M  V30 9 S 5.1961 -0.5 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 O 11.2583 -2.0 0.0 0
M  V30 12 N 9.5262 -2.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 9.5262 -3.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 8.6602 -3.5 0.0 0
M  V30 21 S 2.598 0.0 0.0 0
M  V30 22 S 3.4641 1.5 0.0 0
M  V30 23 C 14.7224 0.0 0.0 0
M  V30 24 O 7.7942 -3.0 0.0 0
M  V30 25 O 8.6602 -4.5 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 N 14.7224 1.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -1.5 0.0 0
M  V30 32 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lFF@FMEeKNakg`@b@HDBB`bhH~BLdRRbRbTrfRRTVatUUUSSUUTuTt@@@ !BupJH@m]}bGwW@h`B_c?W_Xa}uwvH_]\B_c~H@gx?u{u~@Hb}bGwW@m\Bb@JH@gx?uwu~@Ha}upI~Ox`Buwt

>  <Molecule Name>
BTM03432

>  <Molecule Name 2>
BTM03432

>  <InChI>
InChI=1S/C17H31N3O6S6/c18-12(17(25)26)1-2-14(21)20-13(16(24)19-7-15(22)23)10-32-31-6-5-30-11(8-28)9-29-4-3-27/h11-13,27-28H,1-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
GEHQROHPVXSQLJ-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCS)SCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N3O6S6

>  <Major_Isotope_Mass>
565.053712

>  <ALogP>
0.1469

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03432

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 11.2583 0.0 0.0 0
M  V30 8 C 10.3923 -1.5 0.0 0
M  V30 9 S 5.1961 -0.5 0.0 0
M  V30 10 C 12.1243 -0.5 0.0 0
M  V30 11 O 11.2583 -2.0 0.0 0
M  V30 12 N 9.5262 -2.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 12.1243 -1.5 0.0 0
M  V30 15 C 12.9903 0.0 0.0 0
M  V30 16 C 9.5262 -3.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 8.6602 -3.5 0.0 0
M  V30 20 S 2.598 0.0 0.0 0
M  V30 21 C 3.4641 -1.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 O 7.7942 -3.0 0.0 0
M  V30 24 O 8.6602 -4.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 S 4.3301 -2.0 0.0 0
M  V30 27 N 14.7224 1.0 0.0 0
M  V30 28 C 15.5884 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 16.4544 0.0 0.0 0
M  V30 31 O 15.5884 -1.5 0.0 0
M  V30 32 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 25 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`_lFF@FMEeKFnkg`@b@HDBL`bXH~BLdRRbRbTrrTRbRaLUUUSSUUSUTt@@@ !BupJH@m]}bGwW@h`B_c?W_Xa}uwvH_]\B_c~H@gx?uwvH_Xa}upI~Ox`BbOq~O}]}uwu~@Ha}upI~Ox`Buwt

>  <Molecule Name>
BTM03433

>  <Molecule Name 2>
BTM03433

>  <InChI>
InChI=1S/C17H31N3O6S6/c18-12(17(25)26)1-2-14(21)20-13(16(24)19-7-15(22)23)10-32-31-6-5-29-9-11(8-28)30-4-3-27/h11-13,27-28H,1-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
ONOQCSLBZVEQBB-UHFFFAOYSA-N

>  <SMILES>
C(C(CSCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)SCCS)S

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N3O6S6

>  <Major_Isotope_Mass>
565.053712

>  <ALogP>
0.1469

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03433

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(CSCCS)SCCS)S

>  <Precursor_InChI>
InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2

>  <Precursor_InChIKey>
CEUQYYYUSUCFKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.9855

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 O 1.299 0.0 0.0 0
M  V30 8 C 1.848 -2.049 0.0 0
M  V30 9 C 3.348 -2.049 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 2.598 3.75 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 0.0 -2.25 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 C 3.8971 6.0 0.0 0
M  V30 17 C -1.299 -3.0 0.0 0
M  V30 18 O -1.299 1.5 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 C 2.598 6.75 0.0 0
M  V30 21 C -1.299 -4.5 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -3.8971 0.0 0.0 0
M  V30 24 C 2.598 8.25 0.0 0
M  V30 25 C 1.299 6.0 0.0 0
M  V30 26 O 0.0 -5.25 0.0 0
M  V30 27 O -2.598 -5.25 0.0 0
M  V30 28 O -3.8971 -3.0 0.0 0
M  V30 29 C 1.299 9.0 0.0 0
M  V30 30 C 0.0 6.75 0.0 0
M  V30 31 C 0.0 8.25 0.0 0
M  V30 32 C -1.299 9.0 0.0 0
M  V30 33 O -1.299 10.5 0.0 0
M  V30 34 C -2.598 8.25 0.0 0
M  V30 35 O -1.848 6.9509 0.0 0
M  V30 36 C -3.8971 7.5 0.0 0
M  V30 37 C -3.348 9.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 11 13
M  V30 38 1 19 22
M  V30 39 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PE@@@FKHfiem`T\bbbdRQtRTRfTTVUrfdTLRjn^ZBhHjjj`Z@fjH@@@ !B@m\@_gwWPb`BMs}~DETiWtB^PIy}upHw@k___`A~o]]}bGvw?Hc|u}}~Owx}j@@A@Gz}u{wWp`cBB@@A?Hb}b@A~DEW|bBe_

>  <Molecule Name>
BTM03434

>  <Molecule Name 2>
BTM03434

>  <InChI>
InChI=1S/C27H32O10/c1-26(2,35)22(31)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23(32)27(3,4)37-25-20(30)18(28)19(29)21(36-25)24(33)34/h5-12,18-21,25,28-30,35H,13H2,1-4H3,(H,33,34)

>  <InChiKey>
AYYTUYVDFQNCTA-UHFFFAOYSA-N

>  <SMILES>
O(C(C(=O)C1=CC=C(CC2=CC=C(C(=O)C(O)(C)C)C=C2)C=C1)(C)C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H32O10

>  <Major_Isotope_Mass>
516.199547

>  <ALogP>
1.8875

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03434

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCKZAVNWRLEHIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(=O)C1=CC=C(CC2=CC=C(C(=O)C(O)(C)C)C=C2)C=C1)(C)C

>  <Precursor_InChI>
InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3

>  <Precursor_InChIKey>
PCKZAVNWRLEHIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.1674

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0 CHG=1
M  V30 2 C 6.4952 1.5 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 6.4952 0.0 0.0 0
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 2.598 -2.25 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 N 0.0 -0.75 0.0 0
M  V30 14 C 2.049 1.299 0.0 0
M  V30 15 C 0.549 1.299 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 -3.0 0.0 0
M  V30 20 O -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 8 9
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`bDCJr@HANRQPiYSRJEK`dyj@BZjjb@@ !Bu?rH@gx?_`CWo]\BupKWo]_|_`CWo]_|mGos^wx@u{wW@m\Bu{t

>  <Molecule Name>
BTM03435

>  <Molecule Name 2>
BTM03435

>  <InChI>
InChI=1S/C16H24NO2S/c1-16(2,17-9-11-19-12-10-17)15(18)13-5-7-14(8-6-13)20(3)4/h5-8H,9-12H2,1-4H3/q+1

>  <InChiKey>
ZRYVSAVWTPABII-UHFFFAOYSA-N

>  <SMILES>
C(C(C)(C)N1CCOCC1)(=O)C2=CC=C(C=C2)[S+](C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24NO2S

>  <Major_Isotope_Mass>
294.152775

>  <ALogP>
2.1131

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03435

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LWRBVKNFOYUCNP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)(C)N1CCOCC1)(=O)C2=CC=C(C=C2)SC

>  <Precursor_InChI>
InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3

>  <Precursor_InChIKey>
LWRBVKNFOYUCNP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
279.1292

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.7415 -1.3184 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.4999 0.0 0
M  V30 8 N 6.0621 1.0 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 -1.4999 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 O 5.1961 -1.4999 0.0 0
M  V30 14 N 4.3301 0.0 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.9999 0.0 0
M  V30 17 C 11.2583 -2.0 0.0 0
M  V30 18 C 9.5262 -1.9999 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 5.1961 2.5 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 N 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -1.5 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 C 12.1243 1.4999 0.0 0
M  V30 26 C 9.5262 -2.9999 0.0 0
M  V30 27 C 8.4102 -1.4999 0.0 0
M  V30 28 C 4.3301 3.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 12.9903 -2.0 0.0 0
M  V30 32 C 4.3301 4.0 0.0 0
M  V30 33 O 2.598 0.9999 0.0 0
M  V30 34 O 1.732 -0.5 0.0 0
M  V30 35 O 14.7224 -1.0 0.0 0
M  V30 36 C 13.8564 -1.5 0.0 0
M  V30 37 C 12.9903 -3.0 0.0 0
M  V30 38 N 5.1961 4.5 0.0 0
M  V30 39 C 3.4641 4.5 0.0 0
M  V30 40 O 2.598 4.0 0.0 0
M  V30 41 O 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 2 15 23
M  V30 23 1 16 24
M  V30 24 1 16 25
M  V30 25 1 18 26
M  V30 26 1 18 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 2 22 30
M  V30 30 1 23 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 17 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiYZAH@BNKJj\CD`XT^QP@`haHSDaHQHRDaHqHRLcDQFRDRD`XBZijhIbIjJjffZi`@@ !BSMUSuWykSHiSb`AcT}U~YHrJ_fmSbdrJTxjLuWydcMUSuWydT}U~YDrJ_fmSbdrJ_fmSbeNJTxiLuTsUT}USuWydSMULbgyk_fmSbgydT}T

>  <Molecule Name>
BTM03436

>  <Molecule Name 2>
BTM03436

>  <InChI>
InChI=1S/C27H39N5O8S/c1-13(2)16-9-17(14(3)4)24(22(15(5)6)23(16)30-12-33)32-27(40)41-11-19(25(37)29-10-21(35)36)31-20(34)8-7-18(28)26(38)39/h9,13-15,18-19H,7-8,10-11,28H2,1-6H3,(H,29,37)(H,31,34)(H,32,40)(H,35,36)(H,38,39)

>  <InChiKey>
PJCVRXMSLIFJHQ-UHFFFAOYSA-N

>  <SMILES>
O=C=NC1=C(C(C)C)C(NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(C)C)C=C1C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H39N5O8S

>  <Major_Isotope_Mass>
593.251934

>  <ALogP>
-0.4286

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03436

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZAKSPACDDRBQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C=NC1=C(C(C)C)C(N=C=O)=C(C(C)C)C=C1C(C)C

>  <Precursor_InChI>
InChI=1S/C17H22N2O2/c1-10(2)13-7-14(11(3)4)17(19-9-21)15(12(5)6)16(13)18-8-20/h7,10-12H,1-6H3

>  <Precursor_InChIKey>
AZAKSPACDDRBQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.1681

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 N 0.866 0.0 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 N -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPHBHL@`wlejvDh{HihhddhUELhaJBehHHjjjZH@@ !BbKvH@gx?uwvHo]_|_c}~O}^}bKvHoWx?u?sW_Wx@uwu~O}\Bu?rHo]]}u{t

>  <Molecule Name>
BTM03437

>  <Molecule Name 2>
BTM03437

>  <InChI>
InChI=1S/C13H16N2O8/c1-5-2-3-6(7(4-5)15(21)22)14-12-10(18)8(16)9(17)11(23-12)13(19)20/h2-4,8-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
SGFDBEVKJABEAS-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16N2O8

>  <Major_Isotope_Mass>
328.090665

>  <ALogP>
0.7903

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03437

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLURHXYXQYMPLT-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=C(N)C=CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
DLURHXYXQYMPLT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0585

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 5.1961 1.5 0.0 0
M  V30 13 O 2.598 -2.0 0.0 0
M  V30 14 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg]LAHXDNISdfyeUaUhHHf@@ !B|Kwp_Gy?m?wpo[]|_g}~_{^}|KwpoWy?mwp

>  <Molecule Name>
BTM03438

>  <Molecule Name 2>
BTM03438

>  <InChI>
InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)

>  <InChiKey>
LQZGUJSFLJIJKA-UHFFFAOYSA-N

>  <SMILES>
[O-][N+](=O)C1=C(NC(=O)C)C=CC(C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O3

>  <Major_Isotope_Mass>
194.069142

>  <ALogP>
2.2588

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03438

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLURHXYXQYMPLT-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+](=O)C1=C(N)C=CC(C)=C1

>  <Precursor_InChI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3

>  <Precursor_InChIKey>
DLURHXYXQYMPLT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0585

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.5 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 9.5262 -2.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 10.3923 -1.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 C 11.2583 1.0 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 11.2583 -2.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 12.1243 1.4999 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 O 12.2583 -2.0 0.0 0
M  V30 25 C 11.7583 -2.866 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 12.9903 0.9999 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 O 13.8564 1.4999 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 13.8564 2.4999 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 38 C 14.7224 2.9999 0.0 0
M  V30 39 O 15.2224 3.866 0.0 0
M  V30 40 C 15.7224 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 32 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 23 28
M  V30 41 1 24 25
M  V30 42 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUREH@NAG@VKDnkgolRVP@cIEDdiheEDideLeUDh]DXumtLssUUUTpSPUQMUMTT@@@ !BbKwWoWx?b@KW@m^}bKwWoWx@b@I~O}\BupJH@hb}_`BHoWx@u{vHoXc|bOp@_osWupJH@gx@u{u~@Hb}b@I~O}\BbKu~@M^}b@K|b@A~

>  <Molecule Name>
BTM03439

>  <Molecule Name 2>
BTM03439

>  <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)5-6-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)9-29(8-17-11-38-17)15-1-3-16(4-2-15)37-12-18-13-39-18/h1-4,17-21,30H,5-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

>  <InChiKey>
WHSWFYCUHRZLEO-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)OCC2CO2)(CC3CO3)CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36N4O10S

>  <Major_Isotope_Mass>
584.215214

>  <ALogP>
-1.7199

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03439

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHIPJALLQVEEQF-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(C=C1)OCC2CO2)(CC3CO3)CC4CO4

>  <Precursor_InChI>
InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

>  <Precursor_InChIKey>
AHIPJALLQVEEQF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1314

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 C 11.2583 0.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 1.4999 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 C 12.9903 0.9999 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 N 13.8564 1.4999 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 14.7224 0.9999 0.0 0
M  V30 32 C 13.8564 2.4999 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 C 12.9903 2.9999 0.0 0
M  V30 37 O 14.2224 -0.866 0.0 0
M  V30 38 C 15.2224 -0.866 0.0 0
M  V30 39 O 12.4903 3.866 0.0 0
M  V30 40 C 11.9903 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 21 24
M  V30 41 1 37 38
M  V30 42 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUREH@AKMcfNC@ie`XRVP@cIEDdhlhhidleeDhYhdXhUtSRssUUUS@tEDuUMUTT@@@ !Bb@KW@hb}_`CWoX`BupKW@gx?bKwWo]^}bKvH@gx?_c?W@h`BbKvHo]^}bKu~O}\B_c~H@hb}_`CWoX`B_c}~O}\B_`BHo[vH@h`@_osW

>  <Molecule Name>
BTM03440

>  <Molecule Name 2>
BTM03440

>  <InChI>
InChI=1S/C25H36N4O10S/c26-20(25(35)36)5-6-22(31)28-21(24(34)27-7-23(32)33)14-40-19(10-30)13-39-16-3-1-15(2-4-16)29(8-17-11-37-17)9-18-12-38-18/h1-4,17-21,30H,5-14,26H2,(H,27,34)(H,28,31)(H,32,33)(H,35,36)

>  <InChiKey>
FURHEPYDUWCWPW-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)OCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)(CC2CO2)CC3CO3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36N4O10S

>  <Major_Isotope_Mass>
584.215214

>  <ALogP>
-1.7199

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03440

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHIPJALLQVEEQF-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(C=C1)OCC2CO2)(CC3CO3)CC4CO4

>  <Precursor_InChI>
InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2

>  <Precursor_InChIKey>
AHIPJALLQVEEQF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.1314

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C 5.1961 -2.25 0.0 0
M  V30 15 C -2.598 -2.25 0.0 0
M  V30 16 N 6.4951 -3.0 0.0 0
M  V30 17 N -3.8971 -3.0 0.0 0
M  V30 18 C 7.7942 -2.25 0.0 0
M  V30 19 O 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 6.4951 0.0 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 O 9.0932 1.5 0.0 0
M  V30 27 O 11.6913 -4.5 0.0 0
M  V30 28 O 12.9903 -2.25 0.0 0
M  V30 29 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 14
M  V30 30 1 13 15
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPJ@OA`aMYkv\@QddabbRRvRtRbfTRkF\tZt@@@UUUTtD@@ !BDITiW?rHOwx@_gvHoXb}upJH?H`?_c}~oXb}u?rHOwx@_osW?H`@_kvH@GxBupJH@hb}upA~@Gx

>  <Molecule Name>
BTM03441

>  <Molecule Name 2>
BTM03441

>  <InChI>
InChI=1S/C18H20N2O8S/c19-9-1-5-11(6-2-9)29(26,27)12-7-3-10(4-8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

>  <InChiKey>
ZKHAMZKMPOMZRB-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O8S

>  <Major_Isotope_Mass>
424.094037

>  <ALogP>
0.1059

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03441

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0619

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 O 8.5442 0.9509 0.0 0
M  V30 3 O 9.2942 2.25 0.0 0
M  V30 4 C 6.4952 1.5 0.0 0
M  V30 5 C 7.7942 3.75 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 6.4952 4.5 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 6.4952 6.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 N 2.598 -0.75 0.0 0
M  V30 17 N 7.7942 8.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 O 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 11 14
M  V30 21 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQb@OA`aH@cIICEDdelehjqgKP@@ATp@@@ !BmGos^x`BupJHoWx@_`CWoXc|bOsW@m\B_`CWoX`BupJHoWx?b@H

>  <Molecule Name>
BTM03442

>  <Molecule Name 2>
BTM03442

>  <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

>  <InChiKey>
WDOCBIHNYYQINH-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O3S

>  <Major_Isotope_Mass>
290.072513

>  <ALogP>
1.5744

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03442

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0619

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 11.2583 -2.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 12.9903 -2.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 8.6602 2.5 0.0 0
M  V30 26 O 7.7942 4.0 0.0 0
M  V30 27 C 13.8564 -1.5 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 14.7224 -2.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 34 N 14.7224 -3.0 0.0 0
M  V30 35 C 15.5884 -1.5 0.0 0
M  V30 36 C 14.7224 0.0 0.0 0
M  V30 37 C 15.5884 -3.5 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 O 16.4544 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 2 34 37
M  V30 37 2 35 38
M  V30 38 2 37 39
M  V30 39 1 16 20
M  V30 40 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQZAH@BNKMh\C@aio`VP@cIEEeEDhdidTdheCMEDUoLlZZZjBXFbjZhF`Q@@@ !BRGpw@ox@BCuW_Ta|MpJ~Op`}?`AW_P`}UwuH_Da|oc|w@kx??`AW_U]}RGpw@c\Boc|HO_x@U?wH?Cy_oc|w@hD@|EuHOTb|?c}Ho@

>  <Molecule Name>
BTM03443

>  <Molecule Name 2>
BTM03443

>  <InChI>
InChI=1S/C25H27N5O8S/c26-18(24(36)37)9-10-21(32)30-20(23(35)27-12-22(33)34)13-39-25(38)29-17-7-5-15(6-8-17)11-16-3-1-2-4-19(16)28-14-31/h1-8,18,20H,9-13,26H2,(H,27,35)(H,29,38)(H,30,32)(H,33,34)(H,36,37)

>  <InChiKey>
KWACWSJFQNIEKT-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1CC2=CC=C(C=C2)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N=C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H27N5O8S

>  <Major_Isotope_Mass>
557.158034

>  <ALogP>
0.0851

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03443

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LFSYUSUFCBOHGU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

>  <Precursor_InChI>
InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2

>  <Precursor_InChIKey>
LFSYUSUFCBOHGU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0742

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 N 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 15.5884 -2.25 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 O 7.7942 2.25 0.0 0
M  V30 14 N 10.3923 2.25 0.0 0
M  V30 15 C 16.8874 -3.0 0.0 0
M  V30 16 C 14.2894 -2.9999 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 10.3923 3.75 0.0 0
M  V30 21 C 18.1865 -2.25 0.0 0
M  V30 22 C 14.2894 -4.5 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 12.9903 -5.2499 0.0 0
M  V30 26 C 15.5884 -5.25 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 C 12.9903 -6.7499 0.0 0
M  V30 31 C 15.5884 -6.75 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 C 14.2894 -7.4999 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 37 N 14.2894 -9.0 0.0 0
M  V30 38 C 15.5884 -9.75 0.0 0
M  V30 39 O 16.8874 -10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 2 30 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 2 37 38
M  V30 38 2 38 39
M  V30 39 1 17 21
M  V30 40 1 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQZAH@BNKOb\CHmcd\VP@cIEEeEDhheLdUheDeBXb`bghZZjBXahjBXJFe@@@ !BwS\@wkqWOxFBBMtw@M{}RE?~OI^BBHHHOxG]UwuH_]_}R@C^wS_|es?~```?`Stw_T`@wouHwS\??c?~oE^BBGuH?T`@wc?~_Tc}R@

>  <Molecule Name>
BTM03444

>  <Molecule Name 2>
BTM03444

>  <InChI>
InChI=1S/C25H27N5O8S/c26-18(24(36)37)9-10-21(32)29-20(23(35)27-12-22(33)34)13-39-25(38)30-19-4-2-1-3-16(19)11-15-5-7-17(8-6-15)28-14-31/h1-8,18,20H,9-13,26H2,(H,27,35)(H,29,32)(H,30,38)(H,33,34)(H,36,37)

>  <InChiKey>
NQGHGCDNLFCWET-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1CC2=CC=C(C=C2)N=C=O)NC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H27N5O8S

>  <Major_Isotope_Mass>
557.158034

>  <ALogP>
0.0851

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03444

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LFSYUSUFCBOHGU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

>  <Precursor_InChI>
InChI=1S/C15H10N2O2/c18-10-16-14-7-5-12(6-8-14)9-13-3-1-2-4-15(13)17-11-19/h1-8H,9H2

>  <Precursor_InChIKey>
LFSYUSUFCBOHGU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
250.0742

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.5998 -0.7505 0.0 0
M  V30 2 O 3.2498 0.5493 0.0 0
M  V30 3 O 4.1008 -0.7505 0.0 0
M  V30 4 N 1.2999 0.0 0.0 0 VAL=4
M  V30 5 C 2.5998 -2.2515 0.0 0
M  V30 6 C 1.2999 1.501 0.0 0
M  V30 7 C 0.0 -0.7505 0.0 0
M  V30 8 C 3.8998 -3.002 0.0 0
M  V30 9 C 1.2999 -3.002 0.0 0
M  V30 10 C 2.5998 2.2515 0.0 0
M  V30 11 C 0.0 2.2515 0.0 0
M  V30 12 O 0.0 -2.2515 0.0 0
M  V30 13 C -1.2999 0.0 0.0 0
M  V30 14 C 3.8998 -4.5031 0.0 0
M  V30 15 C 1.2999 -4.5031 0.0 0
M  V30 16 C 3.8998 1.501 0.0 0
M  V30 17 C 2.5998 3.7525 0.0 0
M  V30 18 C 0.0 3.7525 0.0 0
M  V30 19 C -1.2999 -3.002 0.0 0
M  V30 20 O -1.2999 1.501 0.0 0
M  V30 21 C -2.5998 -0.7505 0.0 0
M  V30 22 C 2.5998 -5.2536 0.0 0
M  V30 23 O 3.8998 0.0 0.0 0
M  V30 24 C 5.1997 2.2515 0.0 0
M  V30 25 C 3.8998 4.5031 0.0 0
M  V30 26 C 1.2999 4.5031 0.0 0
M  V30 27 O -1.2999 4.5031 0.0 0
M  V30 28 C -1.2999 -4.5031 0.0 0
M  V30 29 C -2.5998 -2.2515 0.0 0
M  V30 30 O -3.8998 0.0 0.0 0
M  V30 31 C 2.5998 -6.7546 0.0 0
M  V30 32 C 5.1997 3.7525 0.0 0
M  V30 33 C 6.4996 1.501 0.0 0
M  V30 34 O 3.8998 6.0041 0.0 0
M  V30 35 N 1.2999 6.0041 0.0 0
M  V30 36 C -2.5998 3.7525 0.0 0
M  V30 37 O 0.0 -5.2536 0.0 0
M  V30 38 O -2.5998 -5.2536 0.0 0
M  V30 39 O -3.8998 -3.002 0.0 0
M  V30 40 C 6.4996 4.5031 0.0 0
M  V30 41 C 7.7996 2.2515 0.0 0
M  V30 42 C 7.7996 3.7525 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 2 17 26
M  V30 26 1 18 27
M  V30 27 1 19 28
M  V30 28 1 19 29
M  V30 29 1 21 30
M  V30 30 1 22 31
M  V30 31 2 24 32
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 1 26 35
M  V30 35 1 27 36
M  V30 36 2 28 37
M  V30 37 1 28 38
M  V30 38 1 29 39
M  V30 39 1 32 40
M  V30 40 2 33 41
M  V30 41 2 40 42
M  V30 42 1 15 22
M  V30 43 1 18 26
M  V30 44 1 21 29
M  V30 45 1 25 32
M  V30 46 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWTMH@LDXDMLfekhRZVP@`hbHJDaHRDQHQDaLaHQHqLaDQHPdErjJXhx[xVUZh@hHJahjhFf`@h@@@ !BraA@J]\B_c}~@M^}u{vH_X`BupI~O}\B_c}~Oxb}_`A~@M]}_`CW_Xa}_c~H@h`BupKW@gx?upKW@gx?_`BHoWx@_`A~@Hb}u{wWoX`Bb@JHoP

>  <Molecule Name>
BTM03445

>  <Molecule Name 2>
BTM03445

>  <InChI>
InChI=1S/C28H27N2O11S/c1-12-7-9-13(10-8-12)42(38,39)30(27-25(35)23(33)24(34)26(41-27)28(36)37)16-11-17(40-2)20(29)19-18(16)21(31)14-5-3-4-6-15(14)22(19)32/h3-11,23-27,30,33-35H,29H2,1-2H3,(H,36,37)

>  <InChiKey>
BQPHSVDCOBBYGG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)C)S(=O)([NH](C=2C=3C(C4=C(C(C3C(=C(C2)OC)N)=O)C=CC=C4)=O)C5OC(C(O)C(O)C5O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H27N2O11S

>  <Major_Isotope_Mass>
599.133556

>  <ALogP>
1.2994

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03445

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)C)S(=O)(NC=2C=3C(C4=C(C(C3C(=C(C2)OC)N)=O)C=CC=C4)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3

>  <Precursor_InChIKey>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.0936

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 O 0.0 2.25 0.0 0
M  V30 18 C -2.598 2.25 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 C 7.7942 2.25 0.0 0
M  V30 23 C -3.8971 1.5 0.0 0
M  V30 24 C -2.598 3.75 0.0 0
M  V30 25 O -5.1961 -0.75 0.0 0
M  V30 26 N -3.8971 -3.0 0.0 0
M  V30 27 C 0.0 -5.25 0.0 0
M  V30 28 C -5.1961 2.25 0.0 0
M  V30 29 C -3.8971 4.5 0.0 0
M  V30 30 C -3.8971 -4.5 0.0 0
M  V30 31 C -5.1961 3.75 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 33 C -5.1961 -5.25 0.0 0
M  V30 34 C -2.598 -6.75 0.0 0
M  V30 35 O -6.4951 -4.5 0.0 0
M  V30 36 C -5.1961 -6.75 0.0 0
M  V30 37 C -1.299 -7.5 0.0 0
M  V30 38 C -3.8971 -7.5 0.0 0
M  V30 39 O -6.4951 -7.5 0.0 0
M  V30 40 O 0.0 -6.75 0.0 0
M  V30 41 O -1.299 -9.0 0.0 0
M  V30 42 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 12 16
M  V30 43 1 15 20
M  V30 44 1 19 23
M  V30 45 1 29 31
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWTMH@LIhD@baodV^QYP@cIIBhhdhehhehdlmmLhieEixyddt\}cRmP@D@tTCPQUUSPQ@@@ !BraA@J]\B_c}~@M^}bGwW@h`B_c}~O}^}_`A~@Ha}_c?W?M_|bOrH?Gx?_`CWoWx@_`BHo]_|u?rH?M^}bKu~@H`Bu?rH?Hb}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM03446

>  <Molecule Name 2>
BTM03446

>  <InChI>
InChI=1S/C28H26N2O11S/c1-12-7-9-13(10-8-12)42(38,39)30-16-11-17(40-2)20(29-27-25(35)23(33)24(34)26(41-27)28(36)37)19-18(16)21(31)14-5-3-4-6-15(14)22(19)32/h3-11,23-27,29-30,33-35H,1-2H3,(H,36,37)

>  <InChiKey>
KYSDMXQMYXXXMQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)C)S(=O)(NC=2C=3C(C4=C(C(C3C(=C(C2)OC)NC5OC(C(O)C(O)C5O)C(O)=O)=O)C=CC=C4)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26N2O11S

>  <Major_Isotope_Mass>
598.125731

>  <ALogP>
1.7524

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03446

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)C)S(=O)(NC=2C=3C(C4=C(C(C3C(=C(C2)OC)N)=O)C=CC=C4)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3

>  <Precursor_InChIKey>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.0936

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 O 0.0 2.25 0.0 0
M  V30 18 C -2.598 2.25 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 O -1.299 -4.5 0.0 0
M  V30 22 C 7.7942 2.25 0.0 0
M  V30 23 C -3.8971 1.5 0.0 0
M  V30 24 C -2.598 3.75 0.0 0
M  V30 25 O -5.1961 -0.75 0.0 0
M  V30 26 N -3.8971 -3.0 0.0 0
M  V30 27 C 0.0 -5.25 0.0 0
M  V30 28 C -5.1961 2.25 0.0 0
M  V30 29 C -3.8971 4.5 0.0 0
M  V30 30 C -3.8971 -4.5 0.0 0
M  V30 31 C -5.1961 3.75 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 33 C -5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 12 16
M  V30 34 1 15 20
M  V30 35 1 19 23
M  V30 36 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRTFH@LIhD@bao`@cIIBhhdhehhehdlmmMOGLdfcgej@@`Fb`ZBFB@@@ !BraA@J]\B_c}~@M^}bGwW@h`B_c}~O}^}_`A~@Ha}_c?W@m_|bOrH?Gx?_`CWoWx@_`BHo]\BupJH@m^}bKu~@@

>  <Molecule Name>
BTM03447

>  <Molecule Name 2>
BTM03447

>  <InChI>
InChI=1S/C24H20N2O6S/c1-13-8-10-15(11-9-13)33(30,31)26-18-12-19(32-3)22(25-14(2)27)21-20(18)23(28)16-6-4-5-7-17(16)24(21)29/h4-12,26H,1-3H3,(H,25,27)

>  <InChiKey>
SPZJGBQUDKGFDU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=C1)C)S(=O)(NC=2C=3C(C4=C(C(C3C(=C(C2)OC)NC(=O)C)=O)C=CC=C4)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20N2O6S

>  <Major_Isotope_Mass>
464.104207

>  <ALogP>
3.2209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03447

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR1242

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C=C1)C)S(=O)(NC=2C=3C(C4=C(C(C3C(=C(C2)OC)N)=O)C=CC=C4)=O)=O

>  <Precursor_InChI>
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3

>  <Precursor_InChIKey>
BXIGAWRFDMDLTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
422.0936

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 N 3.8971 -4.5 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 N -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.25 0.0 0
M  V30 18 C 5.1961 -5.25 0.0 0
M  V30 19 O 5.1961 -6.75 0.0 0
M  V30 20 C 6.4951 -4.5 0.0 0
M  V30 21 C 6.4951 -7.5 0.0 0
M  V30 22 O 6.4951 -3.0 0.0 0
M  V30 23 C 7.7942 -5.25 0.0 0
M  V30 24 C 6.4951 -9.0 0.0 0
M  V30 25 C 7.7942 -6.75 0.0 0
M  V30 26 O 9.0932 -4.5 0.0 0
M  V30 27 O 5.1961 -9.75 0.0 0
M  V30 28 O 7.7942 -9.75 0.0 0
M  V30 29 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 15
M  V30 30 1 13 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPJ@K^`aMYkv\@QddabbRRfflRbfTRgFBtZt@@DQUUTtD@@ !BPA[JKwx@u{vH?E_|u?q~wwx@_`CWo]^}bOsW?M\B_c~HoWx?b@JH_Wx@bGu~Ox`Bb@KWoXb}bKt

>  <Molecule Name>
BTM03448

>  <Molecule Name 2>
BTM03448

>  <InChI>
InChI=1S/C18H20N2O8S/c19-9-3-1-5-11(7-9)29(26,27)12-6-2-4-10(8-12)20-17-15(23)13(21)14(22)16(28-17)18(24)25/h1-8,13-17,20-23H,19H2,(H,24,25)

>  <InChiKey>
DTRFMXTXQAMALO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC(=C1)S(C=2C=CC=C(C2)N)(=O)=O)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O8S

>  <Major_Isotope_Mass>
424.094037

>  <ALogP>
0.0237

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03448

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC(=C1)S(C=2C=CC=C(C2)N)(=O)=O)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0619

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 3.75 0.0 0
M  V30 2 O 6.6961 3.7499 0.0 0
M  V30 3 O 5.9461 5.049 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 C 3.8971 4.5 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 6.4952 1.5 0.0 0
M  V30 8 C 3.8971 6.0 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 2.598 6.75 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 14 N 2.598 -0.75 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 N 2.598 8.25 0.0 0
M  V30 17 C 1.299 6.0 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 O 1.299 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 11 15
M  V30 21 1 13 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQb@K^`aH@cIICEDdeMMXiq`kP@@QDp@@@ !BWrfUDGx?b@KWoTb}bGu~`Gx?_c~H?H`Bu{vHoXb}_`A~Oxb}u{t

>  <Molecule Name>
BTM03449

>  <Molecule Name 2>
BTM03449

>  <InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-5-3-7-14(9-12)20(18,19)13-6-2-4-11(15)8-13/h2-9H,15H2,1H3,(H,16,17)

>  <InChiKey>
FGSLZVURKYGTJP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC(=C1)S(C=2C=CC=C(C2)N)(=O)=O)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O3S

>  <Major_Isotope_Mass>
290.072513

>  <ALogP>
1.4922

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03449

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC(=C1)S(C=2C=CC=C(C2)N)(=O)=O)N

>  <Precursor_InChI>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

>  <Precursor_InChIKey>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0619

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 8
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu`r@FRLFJ\`bDfUoefvZ\mz@HjjjZH@@ !BbOq~@Hb}bOqH?Gx@RKvH?Hb}_`BH@m_|bOrH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM03450

>  <Molecule Name 2>
BTM03450

>  <InChI>
InChI=1S/C12H14ClNO6/c13-5-2-1-3-6(4-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,(H,18,19)

>  <InChiKey>
IOCYMSLTJPAGLC-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO6

>  <Major_Isotope_Mass>
303.050965

>  <ALogP>
0.5047

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03450

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNPCRKVUWYDDST-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

>  <Precursor_InChIKey>
PNPCRKVUWYDDST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0188

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmvH`FdHaIe[zn`BI`@@ !Bmwu~_{^|m{tw_Wy?Mwrwo[^|_g|

>  <Molecule Name>
BTM03451

>  <Molecule Name 2>
BTM03451

>  <InChI>
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)

>  <InChiKey>
MUUQHCOAOLLHIL-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC=CC(NC(=O)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8ClNO

>  <Major_Isotope_Mass>
169.029442

>  <ALogP>
1.9732

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03451

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNPCRKVUWYDDST-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC=CC(N)=C1

>  <Precursor_InChI>
InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

>  <Precursor_InChIKey>
PNPCRKVUWYDDST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
127.0188

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5324 4.5257 0.0 0
M  V30 2 C 5.2259 3.7714 0.0 0
M  V30 3 O 3.9194 4.5257 0.0 0
M  V30 4 C 5.2259 2.2628 0.0 0
M  V30 5 O 3.9194 1.5085 0.0 0
M  V30 6 C 6.5324 1.5085 0.0 0
M  V30 7 C 3.9194 0.0 0.0 0
M  V30 8 O 7.8388 2.2628 0.0 0
M  V30 9 C 6.5324 0.0 0.0 0
M  V30 10 O 2.6129 -0.7542 0.0 0
M  V30 11 C 5.2259 -0.7542 0.0 0
M  V30 12 O 7.8388 -0.7542 0.0 0
M  V30 13 C 1.3064 0.0 0.0 0
M  V30 14 O 5.2259 -2.2628 0.0 0
M  V30 15 C 1.3064 1.5085 0.0 0
M  V30 16 C 1.3064 -1.5085 0.0 0
M  V30 17 C 0.0 -0.7542 0.0 0
M  V30 18 C 0.0 2.2628 0.0 0
M  V30 19 C 2.6129 2.2628 0.0 0
M  V30 20 C 0.174 -2.3354 0.0 0
M  V30 21 C 2.6129 -2.2628 0.0 0
M  V30 22 C -1.3064 0.0 0.0 0
M  V30 23 C -0.3481 -2.1178 0.0 0
M  V30 24 C 0.0 3.7714 0.0 0
M  V30 25 C -1.3064 1.5085 0.0 0
M  V30 26 C 2.6129 3.7714 0.0 0
M  V30 27 C 0.0 -3.7714 0.0 0
M  V30 28 C 2.6129 -3.7714 0.0 0
M  V30 29 C -2.6129 -0.7542 0.0 0
M  V30 30 C -1.3064 -3.0171 0.0 0
M  V30 31 C 1.3064 4.5257 0.0 0
M  V30 32 C -1.3064 4.5257 0.0 0
M  V30 33 C -2.6129 2.2628 0.0 0
M  V30 34 C 1.3064 -4.5257 0.0 0
M  V30 35 C -2.6129 -2.2628 0.0 0
M  V30 36 N 1.3064 6.0343 0.0 0
M  V30 37 C -2.6129 3.7714 0.0 0
M  V30 38 N 1.3064 -6.0343 0.0 0
M  V30 39 N -3.9194 -3.0171 0.0 0
M  V30 40 C 2.6129 6.7886 0.0 0
M  V30 41 C 0.0 -6.7886 0.0 0
M  V30 42 C 2.6129 -6.7886 0.0 0
M  V30 43 C -5.2259 -2.2628 0.0 0
M  V30 44 C -3.9194 -4.5257 0.0 0
M  V30 45 C 2.6129 8.2972 0.0 0
M  V30 46 C 3.9194 6.0343 0.0 0
M  V30 47 C 3.9194 9.0515 0.0 0
M  V30 48 C 5.2259 6.7886 0.0 0
M  V30 49 C 5.2259 8.2972 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 1 24 31
M  V30 31 2 24 32
M  V30 32 1 25 33
M  V30 33 2 27 34
M  V30 34 2 29 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 39 44
M  V30 44 2 40 45
M  V30 45 1 40 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 2 47 49
M  V30 49 1 9 11
M  V30 50 2 26 31
M  V30 51 1 28 34
M  V30 52 1 30 35
M  V30 53 2 33 37
M  V30 54 1 48 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehv|N@@LZVPDBNIMKLbfbTTrVdtTTTRRRbvrrVbbcRDTf^vanQAI}CZjjjj`@@@@@Hjj`@`@@@@ !BEXwfOPONjPHUCXMNyctCscgTEPtUcW|Vj?Y~w@ONUQ~bnnvzEPvi?BhM@yE~wJKy_mpCs`ONjSviO^vzhkjbnjdB@yE~wJKy@|ziO^vzEPvi?BhM@yE~wNwy{[kmnnwy

>  <Molecule Name>
BTM03452

>  <Molecule Name 2>
BTM03452

>  <InChI>
InChI=1S/C39H41N3O7/c1-41(2)27-18-14-24(15-19-27)39(25-16-20-28(21-17-25)42(3)4,49-38-35(45)33(43)34(44)36(48-38)37(46)47)31-22-23-32(30-13-9-8-12-29(30)31)40-26-10-6-5-7-11-26/h5-23,33-36,38,40,43-45H,1-4H3,(H,46,47)

>  <InChiKey>
PLFGBOICPXNBMA-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)C(C2=CC=C(N(C)C)C=C2)(C3=C4C(=C(NC5=CC=CC=C5)C=C3)C=CC=C4)OC6OC(C(O)=O)C(C(C6O)O)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H41N3O7

>  <Major_Isotope_Mass>
663.294451

>  <ALogP>
5.9252

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03452

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNDULEJVCPEASN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C1=CC=C(C=C1)C(C2=CC=C(N(C)C)C=C2)(C3=C4C(=C(NC5=CC=CC=C5)C=C3)C=CC=C4)O)(C)C

>  <Precursor_InChI>
InChI=1S/C33H33N3O/c1-35(2)27-18-14-24(15-19-27)33(37,25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26/h5-23,34,37H,1-4H3

>  <Precursor_InChIKey>
WNDULEJVCPEASN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
487.2623

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 N 5.1961 2.5 0.0 0 CHG=1
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 O 8.6602 1.4999 0.0 0
M  V30 14 O 9.5262 2.9999 0.0 0 CHG=-1
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 C 8.6602 4.4999 0.0 0
M  V30 17 O 4.3301 3.0 0.0 0
M  V30 18 O 5.1961 1.5 0.0 0 CHG=-1
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 N 6.9282 5.4999 0.0 0 CHG=1
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 O 7.7942 5.9999 0.0 0
M  V30 27 O 6.0621 6.0 0.0 0 CHG=-1
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 2 9 17
M  V30 17 1 9 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 12 21
M  V30 21 1 15 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRVCHFFAEBj`SK@hlfiegod\P@abQIlzKjiV{IEDhhhhhieCYeLbhiYHyUTsSTtttuSTt@@@ !BupJH@m^}_`BHoWx?u?rH@m_|b@I~O}^}bKu~@M^}bKu~@Hb}u{vHo]_|_c~H@gx?u{u~@Hb}bKvH@hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03453

>  <Molecule Name 2>
BTM03453

>  <InChI>
InChI=1S/C17H22N6O12S/c1-7-10(21(30)31)4-11(22(32)33)15(14(7)23(34)35)36-6-9(16(27)19-5-13(25)26)20-12(24)3-2-8(18)17(28)29/h4,8-10,15H,2-3,5-6,18H2,1H3,(H,19,27)(H,20,24)(H,25,26)(H,28,29)

>  <InChiKey>
VEYAMBQQKDJARG-UHFFFAOYSA-N

>  <SMILES>
C1([N+]([O-])=O)C(=C([N+]([O-])=O)C(C([N+]([O-])=O)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22N6O12S

>  <Major_Isotope_Mass>
534.101641

>  <ALogP>
-0.4103

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03453

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPSSULHKWOKEEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1([N+]([O-])=O)C(=C([N+]([O-])=O)C=C([N+]([O-])=O)C1)C

>  <Precursor_InChI>
InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

>  <Precursor_InChIKey>
SPSSULHKWOKEEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
227.0178

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@H@@HIrVk^R[efu}QJZjjjjj@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wO]]|MswW_@

>  <Molecule Name>
BTM03454

>  <Molecule Name 2>
BTM03454

>  <InChI>
InChI=1S/C10H18O8/c1-2-16-3-4-17-10-7(13)5(11)6(12)8(18-10)9(14)15/h5-8,10-13H,2-4H2,1H3,(H,14,15)

>  <InChiKey>
LDLUZYUIJLUYMM-UHFFFAOYSA-N

>  <SMILES>
O(CCOCC)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H18O8

>  <Major_Isotope_Mass>
266.100168

>  <ALogP>
-1.8832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03454

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCC

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

>  <Precursor_InChIKey>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedJ`HSBx@cIICddmUT@@ !Bv?BD|@AcOvL@[@Ac@Fp@XpAl

>  <Molecule Name>
BTM03455

>  <Molecule Name 2>
BTM03455

>  <InChI>
InChI=1S/C4H10O5S/c1-2-8-3-4-9-10(5,6)7/h2-4H2,1H3,(H,5,6,7)

>  <InChiKey>
NOSPVVWFOCEKIV-UHFFFAOYSA-N

>  <SMILES>
O(CCOCC)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H10O5S

>  <Major_Isotope_Mass>
170.024894

>  <ALogP>
-0.2873

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03455

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCOCC

>  <Precursor_InChI>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

>  <Precursor_InChIKey>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
90.06807

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbu@H@@HIrVkAR[efu{gDiNVjjjhHB@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoTa}u?q~Owx?bGt

>  <Molecule Name>
BTM03456

>  <Molecule Name 2>
BTM03456

>  <InChI>
InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)

>  <InChiKey>
ICPYZFZFSLTYID-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC=C1)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O8

>  <Major_Isotope_Mass>
286.068867

>  <ALogP>
-0.3796

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03456

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

>  <Precursor_InChIKey>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.0367

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
didD@@iJ[gxZB@@@ !Bu?rH?M^}_`A~Ou_|u?q~@@

>  <Molecule Name>
BTM03457

>  <Molecule Name 2>
BTM03457

>  <InChI>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

>  <InChiKey>
LHGVFZTZFXWLCP-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC=C1)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O2

>  <Major_Isotope_Mass>
124.052429

>  <ALogP>
1.6736

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03457

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

>  <Precursor_InChIKey>
YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
110.0367

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 9 11
M  V30 21 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuPp@II@`gMVR[efu{VDjNVjjjh@b@@@ !B_`BH?M_|u{u~@M\Bb@KW@m^}_`A~@Gx?upKW_Xb}_c}~O}^}bKt

>  <Molecule Name>
BTM03458

>  <Molecule Name 2>
BTM03458

>  <InChI>
InChI=1S/C12H16N2O6/c13-5-2-1-3-6(4-5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

>  <InChiKey>
IGUVNHPYRNJARG-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(=CC=C1)N)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16N2O6

>  <Major_Isotope_Mass>
284.100836

>  <ALogP>
-1.0337

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03458

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

>  <Precursor_InChIKey>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmuH@DdDf^UaUj@H@@ !B_`CW@hc|uwwW@gx?uwwW_]_|_c|

>  <Molecule Name>
BTM03459

>  <Molecule Name 2>
BTM03459

>  <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,9H2,1H3,(H,10,11)

>  <InChiKey>
PEMGGJDINLGTON-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(=CC=C1)N)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10N2O

>  <Major_Isotope_Mass>
150.079313

>  <ALogP>
0.4348

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03459

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

>  <Precursor_InChIKey>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqap@I@PSfcNrJZIQSJHpRfjjjjj@@ !B_c?WoXa}b@I~Oxb}uwvH_Xc|_c}~Oxb}_`BH_Xc|upH

>  <Molecule Name>
BTM03460

>  <Molecule Name 2>
BTM03460

>  <InChI>
InChI=1S/C9H17NO7/c1-3(2)10(16)8-6(13)4(11)5(12)7(17-8)9(14)15/h3-8,11-13,16H,1-2H3,(H,14,15)

>  <InChiKey>
JHJLWFXBWKCGDB-UHFFFAOYSA-N

>  <SMILES>
ON(C(C)C)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO7

>  <Major_Isotope_Mass>
251.100502

>  <ALogP>
-2.3458

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03460

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of hydroxylamine

>  <Reaction>
BTMR0169

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODHYIQOBTIWVRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ONC(C)C

>  <Precursor_InChI>
InChI=1S/C3H9NO/c1-3(2)4-5/h3-5H,1-2H3

>  <Precursor_InChIKey>
ODHYIQOBTIWVRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
75.06841

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 O 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 1.0 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 12.1243 1.5 0.0 0
M  V30 21 C 10.3923 1.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 C 12.1243 2.5 0.0 0
M  V30 26 C 10.3923 2.5 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 11.2583 3.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 F 11.2583 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 2 25 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`P\ND@JEEiCOFnkg`@czPrQIQIQJYSKQJIJDqSGUUTttuALECP@@@ !Bb@KW?Ha}u{vH@gx?u?rH_]^}bGwWoWx?b@I~Owx?u?rH_Xa}_`CWoX`Bb@I~O}\BupI~@Ha}u{u~Ox`Bu?p

>  <Molecule Name>
BTM03461

>  <Molecule Name 2>
BTM03461

>  <InChI>
InChI=1S/C20H26FN3O7S/c21-13-5-3-12(4-6-13)16(25)2-1-9-32-11-15(19(29)23-10-18(27)28)24-17(26)8-7-14(22)20(30)31/h3-6,14-15H,1-2,7-11,22H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)

>  <InChiKey>
GHPDQXMZMIOBJR-UHFFFAOYSA-N

>  <SMILES>
FC1=CC=C(C=C1)C(=O)CCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26FN3O7S

>  <Major_Isotope_Mass>
471.147549

>  <ALogP>
-1.0148

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03461

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXAOUYGZEOZTJO-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC1=CC=C(C=C1)C(=O)CCCCl

>  <Precursor_InChI>
InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

>  <Precursor_InChIKey>
HXAOUYGZEOZTJO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0404

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5419 4.5324 0.0 0
M  V30 2 C 5.2335 3.777 0.0 0
M  V30 3 O 3.9251 4.5324 0.0 0
M  V30 4 C 5.2335 2.2662 0.0 0
M  V30 5 O 3.9251 1.5108 0.0 0
M  V30 6 C 6.5419 1.5108 0.0 0
M  V30 7 C 3.9251 0.0 0.0 0
M  V30 8 O 7.8503 2.2662 0.0 0
M  V30 9 C 6.5419 0.0 0.0 0
M  V30 10 O 2.6167 -0.7554 0.0 0
M  V30 11 C 5.2335 -0.7554 0.0 0
M  V30 12 O 7.8503 -0.7554 0.0 0
M  V30 13 C 1.3083 0.0 0.0 0
M  V30 14 O 5.2335 -2.2662 0.0 0
M  V30 15 C 1.3083 1.5108 0.0 0
M  V30 16 C 1.3083 -1.5108 0.0 0
M  V30 17 C 0.0 -0.7554 0.0 0
M  V30 18 C 2.6167 2.2662 0.0 0
M  V30 19 C 0.0 2.2662 0.0 0
M  V30 20 C 0.1743 -2.3388 0.0 0
M  V30 21 C 2.6167 -2.2662 0.0 0
M  V30 22 C -1.3083 0.0 0.0 0
M  V30 23 C -0.3486 -2.1209 0.0 0
M  V30 24 C 2.6167 3.777 0.0 0
M  V30 25 C 0.0 3.777 0.0 0
M  V30 26 C 0.0 -3.777 0.0 0
M  V30 27 C 2.6167 -3.777 0.0 0
M  V30 28 C -2.6167 -0.7554 0.0 0
M  V30 29 C -1.3083 -3.0216 0.0 0
M  V30 30 C 1.3083 4.5324 0.0 0
M  V30 31 C 1.3083 -4.5324 0.0 0
M  V30 32 C -2.6167 -2.2662 0.0 0
M  V30 33 N 1.3083 6.0432 0.0 0
M  V30 34 N 1.3083 -6.0432 0.0 0
M  V30 35 N -3.9251 -3.0216 0.0 0
M  V30 36 C 2.6167 6.7986 0.0 0
M  V30 37 C 0.0 6.7986 0.0 0
M  V30 38 C 0.0 -6.7986 0.0 0
M  V30 39 C 2.6167 -6.7986 0.0 0
M  V30 40 C -3.9251 -4.5324 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 2 24 30
M  V30 30 2 26 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 9 11
M  V30 41 1 25 30
M  V30 42 1 27 31
M  V30 43 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]\N@@@XTPDBNIMKDfyYm^nYeUW}VYDTFnV^N~Zjjjj`@@@@Jjj`@@@ !B?c?WoTa}bOs~wpa}MsvH_X`B?m?~Owx@RGwW?DhPPBgWoWx@\{a@EkQxrb?W?M_|RaAJDDBiPJe~@D@Vrb?W?DhPPBe~@M^}\{a@Elho

>  <Molecule Name>
BTM03462

>  <Molecule Name 2>
BTM03462

>  <InChI>
InChI=1S/C30H37N3O7/c1-31-21-12-6-18(7-13-21)30(19-8-14-22(15-9-19)32(2)3,20-10-16-23(17-11-20)33(4)5)40-29-26(36)24(34)25(35)27(39-29)28(37)38/h6-17,24-27,29,31,34-36H,1-5H3,(H,37,38)

>  <InChiKey>
KWLNFSYFIUXJBO-UHFFFAOYSA-N

>  <SMILES>
O(C(C1=CC=C(N(C)C)C=C1)(C2=CC=C(N(C)C)C=C2)C3=CC=C(NC)C=C3)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H37N3O7

>  <Major_Isotope_Mass>
551.263151

>  <ALogP>
3.148

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03462

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MAGJOSJRYKEYAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1=CC=C(N(C)C)C=C1)(C2=CC=C(N(C)C)C=C2)C3=CC=C(NC)C=C3

>  <Precursor_InChI>
InChI=1S/C24H29N3O/c1-25-21-12-6-18(7-13-21)24(28,19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17,25,28H,1-5H3

>  <Precursor_InChIKey>
MAGJOSJRYKEYAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
375.231

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 9.5262 0.9999 0.0 0
M  V30 8 N 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 9.5262 -3.0 0.0 0
M  V30 12 C 10.3923 -1.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 6.9282 1.5 0.0 0
M  V30 16 O 8.6602 -3.5 0.0 0
M  V30 17 N 10.3923 -3.5 0.0 0
M  V30 18 O 10.3923 -0.5 0.0 0
M  V30 19 N 11.2583 -2.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 11.2583 -3.0 0.0 0
M  V30 24 C 10.3923 -4.5 0.0 0
M  V30 25 C 12.1243 -1.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 O 12.1243 -3.5 0.0 0
M  V30 29 C 11.2583 -5.0 0.0 0
M  V30 30 C 12.1243 -0.5 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 2.5 0.0 0
M  V30 33 O 7.7942 4.0 0.0 0
M  V30 34 O 11.7583 -5.866 0.0 0
M  V30 35 C 12.2583 -5.0 0.0 0
M  V30 36 O 12.6243 0.366 0.0 0
M  V30 37 C 11.6243 0.366 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 30 37
M  V30 37 1 31 38
M  V30 38 1 31 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 19 23
M  V30 42 1 34 35
M  V30 43 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei]VCH@NAG@djVKOHlmo`X\^QP@`haHQDRLaDaHRDcLcLQDQDcHRDbXRZaQqIjjjjYfZjijZjij`@@ !Bb@KW@gx@bKwWo]\Bb@KW@gx?_`BHo]^}bKwWo]\BbOq~Oxc|_c?W@gx?bKu~@Hb}u{wWoX`Bb@I~O}\BupI~O?rH@GxBu{wW_`CWoWx?upH

>  <Molecule Name>
BTM03463

>  <Molecule Name 2>
BTM03463

>  <InChI>
InChI=1S/C22H32N6O12S/c23-14(19(34)35)1-2-16(30)25-15(18(33)24-3-17(31)32)10-41-13(7-29)6-28-21(37)26(4-11-8-39-11)20(36)27(22(28)38)5-12-9-40-12/h11-15,29H,1-10,23H2,(H,24,33)(H,25,30)(H,31,32)(H,34,35)

>  <InChiKey>
MVXXVNIMKYYAAC-UHFFFAOYSA-N

>  <SMILES>
C(C1CO1)N2C(=O)N(CC3CO3)C(=O)N(CC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C2=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H32N6O12S

>  <Major_Isotope_Mass>
604.179891

>  <ALogP>
-3.2084

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03463

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUPZKGBUJRBPGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1CO1)N2C(=O)N(CC3CO3)C(=O)N(CC4CO4)C2=O

>  <Precursor_InChI>
InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2

>  <Precursor_InChIKey>
OUPZKGBUJRBPGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
297.096

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 Cl 0.866 3.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`s@BZ\gIZ`bAQBhcHhhdheJhieDrWhpPTUUUMD@@ !BbKvH?Gx?_`BHoXb}b@JH@gx?_c~HoWx@bOsW?Hc|bKu~@Gx@_c~H@h`B

>  <Molecule Name>
BTM03464

>  <Molecule Name 2>
BTM03464

>  <InChI>
InChI=1S/C12H12Cl3NO6/c13-3-1-4(14)6(5(15)2-3)16-11-9(19)7(17)8(18)10(22-11)12(20)21/h1-2,7-11,16-19H,(H,20,21)

>  <InChiKey>
GFQOOPXXVDPNHV-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1Cl)Cl)Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl3NO6

>  <Major_Isotope_Mass>
370.97302

>  <ALogP>
1.7061

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03464

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

>  <Precursor_InChIKey>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.9409

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 Cl 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 Cl 5.1961 1.5 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknHpBtH`XaXaIfUeffBBbX@@ !B_g?p_[]}|Kq~_wy?|Kwp_[]}mwu~_?B|

>  <Molecule Name>
BTM03465

>  <Molecule Name 2>
BTM03465

>  <InChI>
InChI=1S/C8H6Cl3NO/c1-4(13)12-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3,(H,12,13)

>  <InChiKey>
UYAFIBWBOORJHP-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1Cl)Cl)Cl)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H6Cl3NO

>  <Major_Isotope_Mass>
236.951497

>  <ALogP>
3.1746

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03465

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

>  <Precursor_InChIKey>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.9409

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 N 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoHp`BVblJQsO\DPpHEDZbLbbbfbQtRbfrRbegISUUUULuTuL`@@ !B_`CW@h`Buwu~@Ha}_`CW?H`Bb@JH?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM03466

>  <Molecule Name 2>
BTM03466

>  <InChI>
InChI=1S/C16H21Cl3N4O6S/c17-6-3-7(18)14(12(19)13(6)21)30-5-9(15(27)22-4-11(25)26)23-10(24)2-1-8(20)16(28)29/h3,6,8-9,14H,1-2,4-5,20-21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
KVMRROWPUGEFME-UHFFFAOYSA-N

>  <SMILES>
NC1=C(C(C(=CC1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21Cl3N4O6S

>  <Major_Isotope_Mass>
502.024738

>  <ALogP>
-1.5463

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03466

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2

>  <Precursor_InChIKey>
NATVSFWWYVJTAZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.9409

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 25 C -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 19 22
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{`p@I@PSfkIMrsZ}rsnIRZ}FuUUUA@@A@@@ !B_`BH?M_|u{u~@M\Bb@KW@m^}_`A~@Gx?u?qWwX`}U?s~WxD?o`CWo\a}U?qW?M^}

>  <Molecule Name>
BTM03467

>  <Molecule Name 2>
BTM03467

>  <InChI>
InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-17,19-22H,(H,23,24)

>  <InChiKey>
KRXZKABHHKOPSH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=CC=C1)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19NO6

>  <Major_Isotope_Mass>
345.121237

>  <ALogP>
1.1039

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03467

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWBPWBPGNQWFSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2

>  <Precursor_InChIKey>
TWBPWBPGNQWFSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0891

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C 0.0 3.7499 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 10 13
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`qa@@D@RYyeg^Qg^Z``@@@@@ !BbKuH?Kx??`CH@c^BbKu~PCx@_c~H?I_|bKvHoXc|

>  <Molecule Name>
BTM03468

>  <Molecule Name 2>
BTM03468

>  <InChI>
InChI=1S/C14H13NO/c1-11(16)15-14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,15,16)

>  <InChiKey>
IXCZSZXIGHWLEJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=CC=C1)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13NO

>  <Major_Isotope_Mass>
211.099714

>  <ALogP>
2.5724

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03468

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TWBPWBPGNQWFSJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=CC=C1)N

>  <Precursor_InChI>
InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2

>  <Precursor_InChIKey>
TWBPWBPGNQWFSJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0891

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.6402 0.7611 0.0 0
M  V30 2 C 11.1899 0.3724 0.0 0
M  V30 3 C 10.8013 -1.0778 0.0 0
M  V30 4 C 10.1282 1.4341 0.0 0
M  V30 5 C 9.351 -1.4664 0.0 0
M  V30 6 C 8.6779 1.0455 0.0 0
M  V30 7 C 8.2893 -0.4047 0.0 0
M  V30 8 C 8.9624 -2.9167 0.0 0
M  V30 9 C 6.839 -0.7933 0.0 0
M  V30 10 C 7.2276 0.6569 0.0 0
M  V30 11 C 7.5121 -3.3053 0.0 0
M  V30 12 C 5.7773 0.2683 0.0 0
M  V30 13 C 6.4504 -2.2436 0.0 0
M  V30 14 O 6.1659 1.7186 0.0 0
M  V30 15 C 4.4011 -0.1411 0.0 0
M  V30 16 C 5.0001 -2.6322 0.0 0
M  V30 17 C 3.9384 -1.5705 0.0 0
M  V30 18 C 4.3184 -3.97 0.0 0
M  V30 19 C 2.6006 -2.2522 0.0 0
M  V30 20 C 2.8462 -0.4173 0.0 0
M  V30 21 C 2.8355 -3.7351 0.0 0
M  V30 22 O 1.2628 -1.5705 0.0 0
M  V30 23 C 2.476 -0.8687 0.0 0
M  V30 24 O 1.7738 -4.7968 0.0 0
M  V30 25 C 0.0035 -2.3883 0.0 0
M  V30 26 O 3.7527 0.0418 0.0 0
M  V30 27 C 1.3003 0.0 0.0 0
M  V30 28 O 0.0821 -3.8877 0.0 0
M  V30 29 C -1.3342 -1.7066 0.0 0
M  V30 30 O 1.3003 1.5014 0.0 0
M  V30 31 C -1.177 -4.7054 0.0 0
M  V30 32 O -1.4128 -0.2072 0.0 0
M  V30 33 C -2.5934 -2.5244 0.0 0
M  V30 34 C -1.0985 -6.2048 0.0 0
M  V30 35 C -2.5149 -4.0238 0.0 0
M  V30 36 O -3.9313 -1.8427 0.0 0
M  V30 37 O 0.2393 -6.8865 0.0 0
M  V30 38 O -2.3577 -7.0226 0.0 0
M  V30 39 O -3.7741 -4.8415 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 7
M  V30 40 1 11 13
M  V30 41 1 16 17
M  V30 42 1 19 21
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]PC@@@KJnimkolRZV\bbRfbTLVRbTrTtrTtrbhXTL|BRJAQZVjjjjjjZjjijj`@@ !B[[im~Wy|[[imngy|[_emngy|[[i~_FwyXkimnfvz[_d}RSuVLP@edbYB[[k}_hu\_gqm~_vaIlImnjVR_NzedovaIlHfPae]iYJeT`

>  <Molecule Name>
BTM03469

>  <Molecule Name 2>
BTM03469

>  <InChI>
InChI=1S/C27H36O12/c1-25-6-5-12(29)7-11(25)3-4-13-14-8-16(31)27(17(32)10-28,26(14,2)9-15(30)18(13)25)39-24-21(35)19(33)20(34)22(38-24)23(36)37/h5-7,13-16,18-22,24,28,30-31,33-35H,3-4,8-10H2,1-2H3,(H,36,37)

>  <InChiKey>
OCBYPENNMBLEPU-UHFFFAOYSA-N

>  <SMILES>
CC12C=CC(C=C1CCC3C4CC(C(C(CO)=O)(C4(C)CC(C32)O)OC5OC(C(C(C5O)O)O)C(O)=O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O12

>  <Major_Isotope_Mass>
552.220677

>  <ALogP>
-3.2687

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03469

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEKYBDYVXDAYPY-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC12C=CC(C=C2CCC3C4CC(C(C(CO)=O)(C4(C)CC(C31)O)O)O)=O

>  <Precursor_InChI>
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3

>  <Precursor_InChIKey>
SEKYBDYVXDAYPY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.1885

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.7224 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 O 12.1243 -0.5 0.0 0
M  V30 5 C 11.2583 0.0 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 S 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{pI@M^Gbc`mzoXH`PQdRRRRRbTTvRTTljjjjfZjZf@@ !BuwwW?M]}upKW_]_|uwwW@m]}u?sW_Wx@upJH?M_|_`CW_Wx@u?sW?M]}uwu~@Gx?upI~@M]}

>  <Molecule Name>
BTM03470

>  <Molecule Name 2>
BTM03470

>  <InChI>
InChI=1S/C15H26ClN3O8S/c16-3-4-26-9-27-5-6-28-8-11(14(23)18-7-13(21)22)19-12(20)2-1-10(17)15(24)25/h10-11H,1-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
RLIFFMNSDDMDQJ-UHFFFAOYSA-N

>  <SMILES>
O(COCCCl)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26ClN3O8S

>  <Major_Isotope_Mass>
443.112913

>  <ALogP>
-2.1781

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03470

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLXGURFLBLRZRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(COCCCl)CCCl

>  <Precursor_InChI>
InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2

>  <Precursor_InChIKey>
NLXGURFLBLRZRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0057

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 N 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O 7.7942 2.25 0.0 0
M  V30 13 N 10.3923 2.25 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 1.4999 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 2.2499 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 11.6913 4.5 0.0 0
M  V30 23 C 19.4855 1.4999 0.0 0
M  V30 24 C 20.7846 -0.75 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 12.9903 3.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 N 22.0836 0.0 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 23.3826 -0.75 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 34 O 24.6817 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTZAH@BNCMclMOIeo`XP@cIEEeDeEELedieLh]EduSUULCPTTuRr@@@ !Bu{vHoWx?u?rH?M^}bKu~@M\Bb@JH@m\Bu{u~@Gx@bKwWo]_|u?rH@m_|_hCWoXb}_`CWo]_|_c~H?M^}_`BHo]^}

>  <Molecule Name>
BTM03471

>  <Molecule Name 2>
BTM03471

>  <InChI>
InChI=1S/C20H25N5O8S/c21-14(19(31)32)4-5-16(27)25-15(18(30)23-9-17(28)29)10-34-20(33)24-8-13-3-1-2-12(6-13)7-22-11-26/h1-3,6,14-15H,4-5,7-10,21H2,(H,23,30)(H,24,33)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
QTXDQYSWXBCRIB-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(=CC1)CN=C=O)CNC(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H25N5O8S

>  <Major_Isotope_Mass>
495.142384

>  <ALogP>
-2.0999

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03471

>  <Aromatic OH-glucuronidation>
GSH-conjugation of isocyanate

>  <Reaction>
BTMR0219

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTTZISZSHSCFRH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(=CC1)CN=C=O)CN=C=O

>  <Precursor_InChI>
InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2

>  <Precursor_InChIKey>
RTTZISZSHSCFRH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
188.0585

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N 1.8365 -1.4945 0.0 0
M  V30 5 N 2.6455 -0.0932 0.0 0
M  V30 6 O -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C 2.8147 -1.7024 0.0 0
M  V30 9 C 3.3147 -0.8364 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 3.3147 -2.5684 0.0 0
M  V30 14 C 4.3147 -0.8364 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C 4.3147 -2.5684 0.0 0
M  V30 19 C 4.8147 -1.7024 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 23 C 5.8147 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 19 23
M  V30 23 2 8 9
M  V30 24 1 12 16
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsPr@LDhhNRu@DYHhhdeDeLdhcpVoQSSUUPU@uD@@@ !B@Gy}ursGKIc|us}~XNi`i[wW_Xb}uxa}bOs|us}~OwzH@ha}@Gz}uwwWbOp

>  <Molecule Name>
BTM03472

>  <Molecule Name 2>
BTM03472

>  <InChI>
InChI=1S/C14H16N2O6S/c1-5-2-3-6-7(4-5)16-14(15-6)23-13-10(19)8(17)9(18)11(22-13)12(20)21/h2-4,8-11,13,17-19H,1H3,(H,15,16)(H,20,21)

>  <InChiKey>
LYNAWOBIODUQQS-UHFFFAOYSA-N

>  <SMILES>
CC=1C=CC2=C(C1)NC(=N2)SC3C(C(O)C(C(O3)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16N2O6S

>  <Major_Isotope_Mass>
340.072907

>  <ALogP>
0.6524

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03472

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWIYBOJLSWJGKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1C=CC2=C(C1)NC(=N2)S

>  <Precursor_InChI>
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)

>  <Precursor_InChIKey>
CWIYBOJLSWJGKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0408

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 2.4999 0.0 0
M  V30 2 S 6.9282 1.4999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 N 8.7077 2.5932 0.0 0
M  V30 6 N 7.8987 3.9945 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.3769 3.3364 0.0 0
M  V30 9 C 8.8769 4.2024 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 10.3769 3.3364 0.0 0
M  V30 13 C 9.3769 5.0684 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 10.8769 4.2024 0.0 0
M  V30 18 C 10.3769 5.0684 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 10.8769 5.9344 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 9
M  V30 32 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`ZFD@BJIOMgDiekg`@b@HrQJIIQIJIJ[YYQRs`PJJijjBXFjijX@@@ !Bo]\@_c}~KL\lfKwWXNi`iS}~@m^HoX`Bo]\@_kwWb@JHoPKWOwxBuxc|o]^}us}~OwxBu{vHo]_|us}~

>  <Molecule Name>
BTM03473

>  <Molecule Name 2>
BTM03473

>  <InChI>
InChI=1S/C18H23N5O6S2/c1-9-2-4-11-12(6-9)23-18(22-11)31-30-8-13(16(27)20-7-15(25)26)21-14(24)5-3-10(19)17(28)29/h2,4,6,10,13H,3,5,7-8,19H2,1H3,(H,20,27)(H,21,24)(H,22,23)(H,25,26)(H,28,29)

>  <InChiKey>
HJNLODDQGLVINP-UHFFFAOYSA-N

>  <SMILES>
CC=1C=CC2=C(C1)NC(=N2)SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N5O6S2

>  <Major_Isotope_Mass>
469.108975

>  <ALogP>
-0.0628

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03473

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWIYBOJLSWJGKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1C=CC2=C(C1)NC(=N2)S

>  <Precursor_InChI>
InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)

>  <Precursor_InChIKey>
CWIYBOJLSWJGKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0408

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.3301 1.0 0.0 0
M  V30 23 C -4.3301 2.0 0.0 0
M  V30 24 C -3.3301 1.0 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkYEMDhidmMEDiBIRRmUUUPDQUP@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@U?q~wu_|b@I~@M\}PIXjKu_|

>  <Molecule Name>
BTM03474

>  <Molecule Name 2>
BTM03474

>  <InChI>
InChI=1S/C18H26O7/c1-8-6-9(2)14(10(7-8)18(3,4)5)24-17-13(21)11(19)12(20)15(25-17)16(22)23/h6-7,11-13,15,17,19-21H,1-5H3,(H,22,23)

>  <InChiKey>
REXPDWOXLWWHMM-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C(C=C1C(C)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
2.2606

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03474

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OPLCSTZDXXUYDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

>  <Precursor_InChIKey>
OPLCSTZDXXUYDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -1.866 1.0 0.0 0
M  V30 15 C -0.866 2.0 0.0 0
M  V30 16 C 0.1339 0.9999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@R@HHpP@QddatTTRdJcKTADUP@@ !BPA[JKwx@uwvH?Gx@bKvH@m_|b@I~Oxb}_`BUKu|VbOp

>  <Molecule Name>
BTM03475

>  <Molecule Name 2>
BTM03475

>  <InChI>
InChI=1S/C12H18O4S/c1-8-6-9(2)11(16-17(13,14)15)10(7-8)12(3,4)5/h6-7H,1-5H3,(H,13,14,15)

>  <InChiKey>
JLHLIUABQJDZCJ-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=C(C=C(C=C1C(C)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18O4S

>  <Major_Isotope_Mass>
258.09258

>  <ALogP>
3.67

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03475

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OPLCSTZDXXUYDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=C(C=C(C=C1C(C)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

>  <Precursor_InChIKey>
OPLCSTZDXXUYDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 5.1961 -0.4999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 C 6.9282 -1.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 27 Cl 7.7942 -1.9999 0.0 0
M  V30 28 C 6.9282 -0.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 28 29
M  V30 29 1 7 9
M  V30 30 1 16 20
M  V30 31 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPq@BGTxoQsADKbLbbbRRfRbbfRTVgXKvV{``bjjBhFhb@@@ !BOwy}bKwW@h`?_c}~@Gz}u{wW?M\BbC}~@Gz}b@A~_Xb}u?sW?Hc|bC}~Owz}upA~@Gz}bKwWOwx

>  <Molecule Name>
BTM03476

>  <Molecule Name 2>
BTM03476

>  <InChI>
InChI=1S/C19H20Cl2N2O6/c20-10-6-8(1-3-12(10)22)5-9-2-4-13(11(21)7-9)23-18-16(26)14(24)15(25)17(29-18)19(27)28/h1-4,6-7,14-18,23-26H,5,22H2,(H,27,28)

>  <InChiKey>
WAHSIPRGCUJVRE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC2=CC(=C(N)C=C2)Cl)NC3OC(C(O)C(O)C3O)C(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20Cl2N2O6

>  <Major_Isotope_Mass>
442.069842

>  <ALogP>
2.2697

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03476

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBOFVQJTBBUKMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC2=CC(=C(N)C=C2)Cl)N)Cl

>  <Precursor_InChI>
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

>  <Precursor_InChIKey>
IBOFVQJTBBUKMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.0377

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 5.1961 2.5 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 Cl 6.9282 4.4999 0.0 0
M  V30 19 C 5.1961 4.5 0.0 0
M  V30 20 N 5.1961 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 7 9
M  V30 21 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQA@BYTBHcDYEEDdeLXdhVBBfBBIh@b@@@ !BOwy}bKwW?H`?_c}~@Gz}u{wW@m\BbC}~_Xb}us}~Owz}bKwWOwx

>  <Molecule Name>
BTM03477

>  <Molecule Name 2>
BTM03477

>  <InChI>
InChI=1S/C15H14Cl2N2O/c1-9(20)19-15-5-3-11(8-13(15)17)6-10-2-4-14(18)12(16)7-10/h2-5,7-8H,6,18H2,1H3,(H,19,20)

>  <InChiKey>
JCHPXNSTFVJJLN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)CC2=CC(=C(N)C=C2)Cl)NC(=O)C)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14Cl2N2O

>  <Major_Isotope_Mass>
308.048318

>  <ALogP>
3.7382

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03477

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IBOFVQJTBBUKMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)CC2=CC(=C(N)C=C2)Cl)N)Cl

>  <Precursor_InChI>
InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2

>  <Precursor_InChIKey>
IBOFVQJTBBUKMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.0377

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.4544 0.9999 0.0 0
M  V30 2 C 16.4544 0.0 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 17.3205 -0.5 0.0 0
M  V30 5 C 14.7224 0.0 0.0 0
M  V30 6 C 18.1865 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 19.0525 -0.5 0.0 0
M  V30 9 Cl 13.8564 -1.5 0.0 0
M  V30 10 C 12.9903 0.0 0.0 0
M  V30 11 Cl 19.0525 -1.4999 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 20.7846 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 Cl 11.2583 1.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 Cl 21.6506 0.9999 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 23.3826 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 S 7.7942 0.0 0.0 0
M  V30 26 C 8.6602 -1.5 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 9.5262 -2.0 0.0 0
M  V30 29 C 6.0621 0.0 0.0 0
M  V30 30 C 9.5262 -3.0 0.0 0
M  V30 31 N 5.1961 -0.5 0.0 0
M  V30 32 C 6.0621 1.0 0.0 0
M  V30 33 Cl 8.6602 -3.5 0.0 0
M  V30 34 C 10.3923 -3.5 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 O 5.1961 1.5 0.0 0
M  V30 37 N 6.9282 1.5 0.0 0
M  V30 38 O 4.3301 1.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 6.9282 2.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 7.7942 3.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 8.6602 2.5 0.0 0
M  V30 45 O 7.7942 4.0 0.0 0
M  V30 46 N 1.732 -1.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@Gb[\Z]S_PpH`RHTb@haJHFB@XcHhddhildhildiddhheCMdeEKJjjjjjjjjjjifjfi`@@ !B_c~H_]]}b@KW@ha}uwu~Ox`B_c?W@ha}uwvH@m\B_`BH_Wx@uwvH@m\BbGwW_X`B_c~H_Xa}bOq~Oxa}_`CW_Xa}b@JH@m\B_`BH_]]}b@KW@ha}_`CW_Wx?b@I~@Ha}

>  <Molecule Name>
BTM03478

>  <Molecule Name 2>
BTM03478

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(35)6-7-23(36)8-9-24(37)10-11-25(38)12-13-26(39)14-16-27(15-5-21(2)34)49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
QZOQLWUVUZHCEB-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03478

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.4544 0.9999 0.0 0
M  V30 2 C 16.4544 0.0 0.0 0
M  V30 3 C 17.3205 -0.5 0.0 0
M  V30 4 C 15.5884 -0.5 0.0 0
M  V30 5 C 18.1865 0.0 0.0 0
M  V30 6 C 14.7224 0.0 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 C 13.8564 -0.5 0.0 0
M  V30 9 Cl 19.0525 -1.4999 0.0 0
M  V30 10 C 19.9185 0.0 0.0 0
M  V30 11 Cl 13.8564 -1.5 0.0 0
M  V30 12 C 12.9903 0.0 0.0 0
M  V30 13 C 20.7846 -0.5 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 C 21.6506 0.0 0.0 0
M  V30 16 C 11.2583 0.0 0.0 0
M  V30 17 Cl 21.6506 0.9999 0.0 0
M  V30 18 C 22.5166 -0.5 0.0 0
M  V30 19 Cl 11.2583 1.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 23.3826 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 24.2487 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 Cl 24.2487 -1.4999 0.0 0
M  V30 26 C 25.1147 0.0 0.0 0
M  V30 27 S 7.7942 0.0 0.0 0
M  V30 28 C 8.6602 -1.4999 0.0 0
M  V30 29 C 25.9807 -0.5 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 26.8467 0.0 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 N 5.1961 -0.5 0.0 0
M  V30 34 C 6.0621 1.0 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 O 5.1961 1.5 0.0 0
M  V30 37 N 6.9282 1.5 0.0 0
M  V30 38 O 4.3301 1.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 6.9282 2.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 7.7942 3.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 8.6602 2.5 0.0 0
M  V30 45 O 7.7942 4.0 0.0 0
M  V30 46 N 1.732 -1.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@@R[\Z]S_PpH`RHTb@haJHFbE`cHhddhildhildhieeheEMdeEKJjjjjjjjjjjifjfi`@@ !B_c~H_]]}b@KW@ha}uwu~Ox`B_c?W@ha}uwvH@m\B_`BH_Wx@uwvH@m\BbGwW_Wx?b@KW@gx?bGwW_Xc|u?sW_Wx@_c~H@m\BbGwW_]]}_c?W@m]}_`CW_]_|_c~H_]]}

>  <Molecule Name>
BTM03479

>  <Molecule Name 2>
BTM03479

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(34)7-8-24(36)11-12-26(38)15-16-27(39)14-13-25(37)10-9-23(35)6-5-21(2)49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
ATXUMEUXTFLHKI-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03479

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 13.8564 -1.5 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 14.7224 0.0 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 15.5884 -0.5 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 Cl 16.4544 1.0 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 Cl 11.2583 1.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 Cl 19.0525 -1.4999 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 S 7.7942 0.0 0.0 0
M  V30 20 C 8.6602 -1.5 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 7.7942 -2.0 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 7.7942 -3.0 0.0 0
M  V30 27 N 5.1961 -0.5 0.0 0
M  V30 28 C 6.0621 1.0 0.0 0
M  V30 29 Cl 8.6602 -3.5 0.0 0
M  V30 30 C 6.9282 -3.5 0.0 0
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 O 5.1961 1.5 0.0 0
M  V30 33 N 6.9282 1.5 0.0 0
M  V30 34 C 6.9282 -4.5 0.0 0
M  V30 35 O 4.3301 1.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0
M  V30 37 C 6.9282 2.5 0.0 0
M  V30 38 C 6.0621 -5.0 0.0 0
M  V30 39 C 2.598 0.0 0.0 0
M  V30 40 C 7.7942 3.0 0.0 0
M  V30 41 Cl 5.1961 -4.5 0.0 0
M  V30 42 C 6.0621 -6.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 8.6602 2.5 0.0 0
M  V30 45 O 7.7942 4.0 0.0 0
M  V30 46 N 1.732 -1.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 2 40 44
M  V30 44 1 40 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@E`[_d]S_PpH`RHTb@haHHNbAXcHhddhildhiddehheLiedheCKJjjjjjjjjjffjjfi`@@ !B_`BH@m\BbGwW_Xc|u?q~@Ha}_`CW_Xc|u?rH_]]}_c~H@m\B_c~H_]]}uwvH?M_|_c?W_Wx@bGwW_]\BupJH@gx?_`CW_Xa}uwwW@hc|u?q~O}]}_`BH_Wx?upI~@M]}

>  <Molecule Name>
BTM03480

>  <Molecule Name 2>
BTM03480

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(35)7-8-24(37)9-10-25(38)11-12-26(39)14-16-27(15-13-23(36)6-5-21(2)34)49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
SRWJQFFDMWVOOE-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(CCC(C)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03480

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 13.8564 -1.5 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 C 15.5884 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 Cl 11.2583 1.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 Cl 16.4544 1.0 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 18.1865 0.0 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 S 8.6602 -1.4999 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 7.7942 -2.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 7.7942 -2.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 6.9282 -3.4999 0.0 0
M  V30 24 C 8.6602 -3.4999 0.0 0
M  V30 25 Cl 6.0621 0.9999 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 6.0621 -2.9999 0.0 0
M  V30 28 O 8.6602 -4.4999 0.0 0
M  V30 29 N 9.5262 -3.0 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 O 6.0621 -1.9999 0.0 0
M  V30 32 C 5.1961 -3.4999 0.0 0
M  V30 33 C 10.3923 -3.4999 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 4.3301 -2.9999 0.0 0
M  V30 36 C 11.2583 -3.0 0.0 0
M  V30 37 Cl 3.4641 -1.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 3.4641 -3.5 0.0 0
M  V30 40 O 12.1243 -3.5 0.0 0
M  V30 41 O 11.2583 -2.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 N 3.4641 -4.5 0.0 0
M  V30 44 C 2.598 -2.9999 0.0 0
M  V30 45 C 0.866 0.0 0.0 0
M  V30 46 O 2.598 -1.9999 0.0 0
M  V30 47 O 1.732 -3.4999 0.0 0
M  V30 48 Cl 0.866 1.0 0.0 0
M  V30 49 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 39 44
M  V30 44 1 42 45
M  V30 45 2 44 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 45 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@Fce]gnQ[WPH`RHTb@``ZHIbOXcHhddhildiddhheLiedheLh]EJjjjjjjjjZZjjZjZ`@@ !B_`BH@m\BbGwW_X`BupI~@Ha}_`CW_X`BupJH_]]}_c~H@ha}bGu~Ox`BbGwW_Wx@bGu~O}\B_c~H@m]}bGwW_Xa}_c}~Owx?b@JH_Xa}uwvH_X`B_c~H@m]}bGu~@Ha}

>  <Molecule Name>
BTM03481

>  <Molecule Name 2>
BTM03481

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(35)7-8-24(37)10-12-26(39)14-16-27(15-13-25(38)11-9-23(36)6-5-21(2)34)49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
YYJLSTWPHOHXKK-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)(CCC(C)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03481

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 13.8564 -1.5 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 12.9903 0.0 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 C 12.1243 -0.5 0.0 0
M  V30 6 C 15.5884 -0.5 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 16.4544 0.0 0.0 0
M  V30 9 Cl 11.2583 1.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 Cl 16.4544 1.0 0.0 0
M  V30 12 C 17.3205 -0.5 0.0 0
M  V30 13 C 9.5262 0.0 0.0 0
M  V30 14 C 18.1865 0.0 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 S 7.7942 0.0 0.0 0
M  V30 18 C 8.6602 -1.4999 0.0 0
M  V30 19 Cl 19.9185 0.0 0.0 0
M  V30 20 C 19.0525 -1.4999 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 7.7942 -1.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 7.7942 -2.9999 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.0621 1.0 0.0 0
M  V30 27 Cl 8.6602 -3.5 0.0 0
M  V30 28 C 6.9282 -3.4999 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 O 5.1961 1.5 0.0 0
M  V30 31 N 6.9282 1.5 0.0 0
M  V30 32 C 6.9282 -4.4999 0.0 0
M  V30 33 O 4.3301 1.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 6.9282 2.5 0.0 0
M  V30 36 C 6.0621 -4.9999 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 7.7942 3.0 0.0 0
M  V30 39 Cl 5.1961 -4.5 0.0 0
M  V30 40 C 6.0621 -5.9999 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 O 8.6602 2.5 0.0 0
M  V30 43 O 7.7942 4.0 0.0 0
M  V30 44 C 5.1961 -6.4999 0.0 0
M  V30 45 N 1.732 -1.5 0.0 0
M  V30 46 C 0.866 0.0 0.0 0
M  V30 47 C 5.1961 -7.4999 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 41 46
M  V30 46 1 44 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@Agc[`YU_PpH`RHTb@`aJHVbFXcHhddhildhhdThheLiedheLh]Jjjjjjjjjiijjiji`@@ !B_c~H_]]}b@KW@ha}uwu~Ox`B_c?W@ha}uwvH@m\B_`BH_Wx@uwvH@hc|_`BH_Xc|u?q~Ox`BbGwW_Wx@bGu~Ox`Bb@JH@ha}_`A~@Ha}b@KW@h`Bb@I~@Ha}bGu~Ox`B

>  <Molecule Name>
BTM03482

>  <Molecule Name 2>
BTM03482

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(35)7-8-25(38)13-15-27(16-14-26(39)12-11-24(37)10-9-23(36)6-5-21(2)34)49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
FSBJTOGXSKULIR-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)(CCC(C)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03482

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 13.8564 -1.5 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 C 14.7224 0.0 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 C 15.5884 -0.5 0.0 0
M  V30 6 C 12.1243 -0.5 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 C 11.2583 0.0 0.0 0
M  V30 9 Cl 16.4544 1.0 0.0 0
M  V30 10 C 17.3205 -0.5 0.0 0
M  V30 11 Cl 11.2583 1.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 19.0525 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 Cl 19.0525 -1.4999 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 S 7.7942 0.0 0.0 0
M  V30 20 C 8.6602 -1.4999 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 9.5262 -1.9999 0.0 0
M  V30 24 C 21.6506 0.0 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 9.5262 -2.9999 0.0 0
M  V30 27 Cl 22.5166 -0.5 0.0 0
M  V30 28 C 21.6506 0.9999 0.0 0
M  V30 29 N 5.1961 -0.5 0.0 0
M  V30 30 C 6.0621 1.0 0.0 0
M  V30 31 Cl 8.6602 -3.5 0.0 0
M  V30 32 C 10.3923 -3.4999 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 O 5.1961 1.5 0.0 0
M  V30 35 N 6.9282 1.5 0.0 0
M  V30 36 C 10.3923 -4.5 0.0 0
M  V30 37 O 4.3301 1.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 6.9282 2.5 0.0 0
M  V30 40 C 11.2583 -4.9999 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 7.7942 3.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 8.6602 2.5 0.0 0
M  V30 45 O 7.7942 4.0 0.0 0
M  V30 46 N 1.732 -1.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@Cd[XR]S_PpH`RHTb@haHHVbGhcHhddhildhidddhhhULieeeEKJjjjjjjjjjjZZjfi`@@ !B_`CW?Hc|uwvH_]_|bOq~@M]}_`BH_]_|bOsW_Xa}_c?W?Hc|_c?W_Xa}bGwW?Hc|_c}~@M]}bGu~@M]}bGvH@h`BupI~Owx@bGwW_Xa}b@KW@ha}_`CW_Wx?b@I~@Ha}

>  <Molecule Name>
BTM03483

>  <Molecule Name 2>
BTM03483

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-22(35)13-15-27(49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48)16-14-26(39)12-11-25(38)10-9-24(37)8-7-23(36)6-5-21(2)34/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
WRXBEFZWOCBBHM-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03483

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.4544 0.9999 0.0 0
M  V30 2 C 16.4544 0.0 0.0 0
M  V30 3 C 15.5884 -0.5 0.0 0
M  V30 4 C 17.3205 -0.5 0.0 0
M  V30 5 C 14.7224 0.0 0.0 0
M  V30 6 C 18.1865 0.0 0.0 0
M  V30 7 C 13.8564 -0.5 0.0 0
M  V30 8 C 19.0525 -0.5 0.0 0
M  V30 9 Cl 13.8564 -1.5 0.0 0
M  V30 10 C 12.9903 0.0 0.0 0
M  V30 11 Cl 19.0525 -1.4999 0.0 0
M  V30 12 C 19.9185 0.0 0.0 0
M  V30 13 C 12.1243 -0.5 0.0 0
M  V30 14 C 20.7846 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 21.6506 0.0 0.0 0
M  V30 17 Cl 11.2583 1.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 Cl 21.6506 0.9999 0.0 0
M  V30 20 C 22.5166 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 23.3826 0.0 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 C 24.2487 -0.5 0.0 0
M  V30 25 S 7.7942 0.0 0.0 0
M  V30 26 C 8.6602 -1.4999 0.0 0
M  V30 27 Cl 25.1147 0.0 0.0 0
M  V30 28 C 24.2487 -1.4999 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 7.7942 -2.9999 0.0 0
M  V30 33 N 5.1961 -0.5 0.0 0
M  V30 34 C 6.0621 1.0 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 O 5.1961 1.5 0.0 0
M  V30 37 N 6.9282 1.5 0.0 0
M  V30 38 O 4.3301 1.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 6.9282 2.5 0.0 0
M  V30 41 C 2.598 0.0 0.0 0
M  V30 42 C 7.7942 3.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 O 8.6602 2.5 0.0 0
M  V30 45 O 7.7942 4.0 0.0 0
M  V30 46 N 1.732 -1.5 0.0 0
M  V30 47 C 0.866 0.0 0.0 0
M  V30 48 O 0.866 1.0 0.0 0
M  V30 49 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 2 47 48
M  V30 48 1 47 49
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehp|FN@@R[\Z]S_PpH`RHTb@haJHFBEhcHhddhildhildhhdTieEMdeEKJjjjjjjjjjjifjfi`@@ !B_c?W_Xa}u?rH?M]}bGu~O}_|_c~H?M]}bGwW@h`B_`CW_Wx@bGwW?Hc|uwvH_]\B_c}~Ox`BuwwW_]\BupKW_Wx@u?sW@h`B_`CW_Xa}u?rH@m]}_`BH_Wx?u?q~@M]}

>  <Molecule Name>
BTM03484

>  <Molecule Name 2>
BTM03484

>  <InChI>
InChI=1S/C33H57Cl6N3O6S/c1-3-4-27(49-20-29(32(46)41-19-31(44)45)42-30(43)18-17-28(40)33(47)48)16-15-26(39)14-13-25(38)12-11-24(37)10-9-23(36)8-7-22(35)6-5-21(2)34/h21-29H,3-20,40H2,1-2H3,(H,41,46)(H,42,43)(H,44,45)(H,47,48)

>  <InChiKey>
ICZAUNHJISKGQU-UHFFFAOYSA-N

>  <SMILES>
C(CCC(CCC(CCC(CCC(CCC(CCC)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H57Cl6N3O6S

>  <Major_Isotope_Mass>
833.209924

>  <ALogP>
-2.4825

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03484

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCC(CCC(CCC(CCC(CCC(CCC)Cl)Cl)Cl)Cl)Cl)(CCC(C)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

>  <Precursor_InChIKey>
HVQBXIKXSLRJKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
562.1027

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 12.1243 -0.5 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.9282 2.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -1.5 0.0 0
M  V30 21 C 12.9903 -0.9999 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 7.7942 3.0 0.0 0
M  V30 24 O 12.9903 1.0 0.0 0
M  V30 25 O 11.2583 -2.0 0.0 0
M  V30 26 C 13.8564 -0.4999 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 8.6602 2.5 0.0 0
M  V30 29 O 7.7942 4.0 0.0 0
M  V30 30 C 13.8564 1.5 0.0 0
M  V30 31 C 11.2583 -3.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 13.8564 2.5 0.0 0
M  V30 35 C 10.3923 -3.5 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 38 O 13.3564 3.366 0.0 0
M  V30 39 C 14.3564 3.366 0.0 0
M  V30 40 O 9.3923 -3.5 0.0 0
M  V30 41 C 9.8923 -4.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 1 38 39
M  V30 42 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\CH@AKOfNCONamclRZ^P@cIEDdhlheLiLddeDmBmEEJV^QZjjjZZjjjZjijj`@@ !Bb@KW@hb}_`CWoX`BupKW@gx?bKwWoXb}u{vH@gx?upI~Oxb}|wbt^M^}u{vH@lhPPBgW@m\B_c~HoT@V_`CWoX`BraA~O}\B?H`@_be@^KP

>  <Molecule Name>
BTM03485

>  <Molecule Name 2>
BTM03485

>  <InChI>
InChI=1S/C25H43N3O12S/c1-2-25(13-36-7-16-9-39-16,14-37-8-17-10-40-17)15-38-11-18(6-29)41-12-20(23(33)27-5-22(31)32)28-21(30)4-3-19(26)24(34)35/h16-20,29H,2-15,26H2,1H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
IECHYPGREAXDGV-UHFFFAOYSA-N

>  <SMILES>
O1C(C1)COCC(COCC2OC2)(COCC(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H43N3O12S

>  <Major_Isotope_Mass>
609.256745

>  <ALogP>
-4.0066

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03485

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QECCQGLIYMMHCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C1)COCC(COCC2OC2)(COCC3OC3)CC

>  <Precursor_InChI>
InChI=1S/C15H26O6/c1-2-15(9-16-3-12-6-19-12,10-17-4-13-7-20-13)11-18-5-14-8-21-14/h12-14H,2-11H2,1H3

>  <Precursor_InChIKey>
QECCQGLIYMMHCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.1729

>  <Dataset Name>
European_Food_Safety_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbEHcpHrJJJZIRiSYQJJ[IJJVLRNAPPTPAEULuTuL@@@ !B_`BH@m\BbGu~@Gx@uwvH?M_|u?sW@gx?u{wWo]_|_c?Wo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03486

>  <Molecule Name 2>
BTM03486

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-7-13(24)19(25)20(26)18(12)10-2-1-3-11(6-10)36-9-15(21(33)28-8-17(31)32)29-16(30)5-4-14(27)22(34)35/h1-3,6-7,14-15H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZVXPTWRFGGTKOB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(=CC=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03486

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 Cl 2.598 -0.7499 0.0 0
M  V30 6 C 5.1961 -0.7499 0.0 0
M  V30 7 C 6.4951 1.4999 0.0 0
M  V30 8 C 5.1961 3.75 0.0 0
M  V30 9 Cl 5.1961 -2.2499 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 S 7.7942 2.25 0.0 0
M  V30 12 C 6.4951 4.4999 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 C 6.4951 5.9999 0.0 0
M  V30 16 C 3.8971 6.0 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 Cl 7.7942 6.7499 0.0 0
M  V30 19 C 5.1961 6.7499 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 -2.9999 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 1.5 0.0 0
M  V30 28 C 9.0932 -4.5 0.0 0
M  V30 29 C 12.9903 2.25 0.0 0
M  V30 30 C 10.3923 -5.25 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 10.3923 -6.75 0.0 0
M  V30 34 C 11.6913 -4.5 0.0 0
M  V30 35 O 11.6913 -2.9999 0.0 0
M  V30 36 O 12.9903 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbE@bJHrJJJZIPiISPjJ[IJJVLR^IPPTPPTULuTuL@@@ !BOwz}bKwW?H`?_c}~?M]}bKwW_]\@_kwWOw{|UpHw_]\@okwWOwxBuwwW@Gy}upKWOwxBuwwW_]\?_c}~?M^}bGwW@m\?_`

>  <Molecule Name>
BTM03487

>  <Molecule Name 2>
BTM03487

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-2-10(6-11)18-15(7-12(24)19(25)20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)5-4-13(27)22(34)35/h1-3,6-7,13-14H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
YAUWSGFUBJQJOG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03487

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 7.7942 6.9999 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 8.6602 7.4999 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDBEHbJHrJJJZIQEISPjJ[IJJVLR^IPPTPPTULuTuL@@@ !Bo]\?_osWoXb}u{wW@Gx?_`KW@m\BROqWo]^@o`A~OwxBbOqWo]^}bC}~@h`?_kvHo]^}bC}~Owz}u{wWoX`Bus}~oXb}up

>  <Molecule Name>
BTM03488

>  <Molecule Name 2>
BTM03488

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-2-10(6-11)18-12(24)7-15(19(25)20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)5-4-13(27)22(34)35/h1-3,6-7,13-14H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
VIWUGBFHRAPDKG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(Cl)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03488

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 4.3301 7.0 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 11
M  V30 37 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hn`Vagod\PH``HdbMHcJHrJJJIQJJiQSJF[IJJVLJAEPPUDDEQLuTuL@@@ !B_c?WoXb}u?q~Owx?bOsWo]]}bKvH_Wx@bKwW?Dc|B@KWoWx@?`BHo]_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03489

>  <Molecule Name 2>
BTM03489

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-2-10(6-11)18-12(24)7-13(25)20(19(18)26)36-9-15(21(33)28-8-17(31)32)29-16(30)5-4-14(27)22(34)35/h1-3,6-7,14-15H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
OWSZFHUHTMBSEE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(Cl)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03489

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 Cl 10.3923 6.75 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 C 5.1961 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 5.1961 6.75 0.0 0
M  V30 14 C 3.8971 4.5 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 2.598 3.7499 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 Cl 1.299 4.4999 0.0 0
M  V30 24 C 2.598 2.25 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.5 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@OJ`Ragod\PH``HXbCHajHrJJJIPiQSIJJZZiJJV\RI]PQDUAPSPuTuL@@@ !Bu{u~O}_|bKwWoWx@u{vH?M_|_c~Ho]^}RKuW_Xc|_c~~wwx?bKwWoXb}bKuW_Wx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03490

>  <Molecule Name 2>
BTM03490

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-2-10(6-11)18-12(24)7-13(25)19(26)20(18)36-9-15(21(33)28-8-17(31)32)29-16(30)5-4-14(27)22(34)35/h1-3,6-7,14-15H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UKIAVGMRGFNQAL-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC(Cl)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03490

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 C 5.1961 4.5 0.0 0
M  V30 6 C 4.3301 5.9999 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHLbG@`JHRbLbbRffbffRvbTTvRTTlhxl|`BFjjjjfZjZfD@@ !Bo]\??osW_U^}Ms}~?M^}uwvH@m\?_orHOwz}uwvHoX`?_c}~o]\?_osWo]\@_kwW?M\?_`KWo]^}us}~Ow{|u{vHo]\Bus}~

>  <Molecule Name>
BTM03491

>  <Molecule Name 2>
BTM03491

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-1-2-9(6-10)15-16(24)18(26)19(27)20(17(15)25)37-8-12(21(34)29-7-14(32)33)30-13(31)5-4-11(28)22(35)36/h1-3,6,11-12,16,20H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GSWSWVKGCLWREV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(Cl)=C(C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.2895

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03491

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=CC(Cl)=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
XGQBSVVYMVILEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 C -6.0621 1.0 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -7.7942 0.0 0.0 0
M  V30 25 C -6.9282 -1.4999 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -7.7942 1.0 0.0 0
M  V30 28 C -8.6602 -0.4999 0.0 0
M  V30 29 C -8.6602 1.5 0.0 0
M  V30 30 C -9.5262 0.0 0.0 0
M  V30 31 C -9.5262 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 20
M  V30 33 1 23 25
M  V30 34 1 26 27
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfRfbTVaRDTbrZFfVn^Zjjj`@@@@@`@@@ !B_`CW@hc|bKu~`OC|upJH?Ha}_hC~@Hc|bOrH_Wx@bOrH@hb}_`BH?Gx?b@JHoWx@bKu~Oxc|bKvHoX`B

>  <Molecule Name>
BTM03492

>  <Molecule Name 2>
BTM03492

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
YCRCBQFJIHRGMA-UHFFFAOYSA-N

>  <SMILES>
C=12C=CC3=C(C1C=CC=4C=CC(=CC24)OC5OC(C(O)C(O)C5O)C(O)=O)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03492

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PULKTNQKGZNFNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C=CC3=C(C1C=CC=4C=CC(=CC24)O)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14/h1-11,19H

>  <Precursor_InChIKey>
PULKTNQKGZNFNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0934 -2.1636 0.0 0
M  V30 2 C 1.8365 -1.4945 0.0 0
M  V30 3 O 2.8147 -1.7024 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.8535 0.8848 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.1103 1.554 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 2.3182 2.5321 0.0 0
M  V30 14 C 1.1593 1.2449 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 1.5751 3.2012 0.0 0
M  V30 18 C 0.4161 1.9141 0.0 0
M  V30 19 O -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O 1.783 4.1794 0.0 0
M  V30 22 C 0.624 2.8922 0.0 0
M  V30 23 C -3.4641 -0.4999 0.0 0
M  V30 24 O -4.3301 0.0 0.0 0
M  V30 25 C -3.4641 -1.4999 0.0 0
M  V30 26 C -5.1961 -0.4999 0.0 0
M  V30 27 O -2.598 -1.9999 0.0 0
M  V30 28 C -4.3301 -1.9999 0.0 0
M  V30 29 C -6.0621 0.0 0.0 0
M  V30 30 C -5.1961 -1.4999 0.0 0
M  V30 31 O -4.3301 -2.9999 0.0 0
M  V30 32 O -6.0621 1.0 0.0 0
M  V30 33 O -6.9282 -0.4999 0.0 0
M  V30 34 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=3
M  V30 7 1 6 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 5 6
M  V30 35 1 16 20
M  V30 36 1 18 22
M  V30 37 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPE@@@DDbnego`X\bbTrRbbRRfflRbfTQEGfTUVusUUP@@QEUUSTDaaJD@@ !BW|ZMTMmKOsDw?Hx?StuPSR\lFBrNOt}Mc`APS]BMIrpgkA`lcm}OSPz@TDuhK@{_TDtgDqAMFBpNwpx?LPAPSUBM

>  <Molecule Name>
BTM03493

>  <Molecule Name 2>
BTM03493

>  <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

>  <InChiKey>
YIGJPNKBAAZMPC-YBVFXFSTSA-N

>  <SMILES>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26O10

>  <Major_Isotope_Mass>
474.152597

>  <ALogP>
1.3783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03493

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_SMILE>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(O)=CC=C3)=O

>  <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

>  <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_Major_Isotope_Mass>
298.1205

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.0934 -2.1636 0.0 0
M  V30 2 C 1.8365 -1.4945 0.0 0
M  V30 3 O 2.8147 -1.7024 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0 CFG=1
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 2.8535 0.8848 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.1103 1.554 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 2.3182 2.5321 0.0 0
M  V30 14 C 1.1593 1.2449 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 1.5751 3.2012 0.0 0
M  V30 18 C 0.4161 1.9141 0.0 0
M  V30 19 O -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O 1.783 4.1794 0.0 0
M  V30 22 C 0.624 2.8922 0.0 0
M  V30 23 C 1.0398 4.8485 0.0 0
M  V30 24 O 1.2478 5.8267 0.0 0
M  V30 25 C 0.0888 4.5395 0.0 0
M  V30 26 C 0.5046 6.4958 0.0 0
M  V30 27 O -0.119 3.5614 0.0 0
M  V30 28 C -0.6543 5.2086 0.0 0
M  V30 29 C 0.7125 7.4739 0.0 0
M  V30 30 C -0.4463 6.1868 0.0 0
M  V30 31 O -1.6053 4.8996 0.0 0
M  V30 32 O 1.6636 7.783 0.0 0
M  V30 33 O -0.0305 8.1431 0.0 0
M  V30 34 O -1.1895 6.8559 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=3
M  V30 7 1 6 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 5 6
M  V30 35 1 16 20
M  V30 36 1 18 22
M  V30 37 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPE@@@DDbnego`X\bbTrRbbRRfetRbfTQEGfTUVusUUP@@QEUUSTDaaJD@@ !BpCDBUsSDhLZpcQf`r@Hozlb}VxlYhL`B_e|ozl|ZrKwHOUlKzZAH@oz__dAW?L`B_dCHOWx@e?sH@lc|e{u~PGy@

>  <Molecule Name>
BTM03494

>  <Molecule Name 2>
BTM03494

>  <InChI>
InChI=1S/C24H26O10/c25-15-5-1-3-13(8-15)10-17-14(11-32-23(17)31)7-12-4-2-6-16(9-12)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18?,19?,20?,21?,24?/m0/s1

>  <InChiKey>
YPASCVZALRQWQG-YBVFXFSTSA-N

>  <SMILES>
C1([C@@H]([C@@H](CC=2C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=CC2)CO1)CC4=CC(O)=CC=C4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26O10

>  <Major_Isotope_Mass>
474.152597

>  <ALogP>
1.3783

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03494

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_SMILE>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(O)=CC=C3)=O

>  <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

>  <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_Major_Isotope_Mass>
298.1205

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -0.866 4.0 0.0 0
M  V30 2 O 0.1339 4.0 0.0 0
M  V30 3 O -1.866 4.0 0.0 0
M  V30 4 O -0.866 3.0 0.0 0
M  V30 5 O -0.866 5.0 0.0 0
M  V30 6 C 0.0 2.4999 0.0 0
M  V30 7 C 0.0 1.5 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 C 1.732 2.4999 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 C -0.9135 -0.0932 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 16 O -1.1214 0.8848 0.0 0
M  V30 17 O -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C 0.6386 -2.1636 0.0 0
M  V30 20 C 1.5896 -1.8546 0.0 0
M  V30 21 C 2.3328 -2.5237 0.0 0
M  V30 22 C 1.7975 -0.8764 0.0 0
M  V30 23 C 3.2838 -2.2147 0.0 0
M  V30 24 C 2.7486 -0.5674 0.0 0
M  V30 25 O 4.027 -2.8838 0.0 0
M  V30 26 C 3.4917 -1.2366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 15 13
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 10 11
M  V30 27 1 17 18
M  V30 28 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAr@HHpSpQ`BLddNbRaTTTjbRdeAcvZu@AUMT@PP`t\`@ !BG?jn@HBNSX}RtHBNxyaRtEKPDqb@cbpgiZ|@_f~efAOjkrpX`MDlFEJO`MF@tRpXth|

>  <Molecule Name>
BTM03495

>  <Molecule Name 2>
BTM03495

>  <InChI>
InChI=1S/C18H18O7S/c19-15-5-1-3-12(8-15)7-14-11-24-18(20)17(14)10-13-4-2-6-16(9-13)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m0/s1

>  <InChiKey>
CGSFDOCYHBJLFW-WMLDXEAASA-N

>  <SMILES>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(OS(O)(=O)=O)=CC=C3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O7S

>  <Major_Isotope_Mass>
378.077324

>  <ALogP>
2.7877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03495

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_SMILE>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(O)=CC=C3)=O

>  <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

>  <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_Major_Isotope_Mass>
298.1205

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=2
M  V30 14 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 15 C -0.1045 -1.4945 0.0 0
M  V30 16 C -1.5826 -0.8364 0.0 0
M  V30 17 C -1.1214 0.8848 0.0 0
M  V30 18 O -1.0826 -1.7024 0.0 0
M  V30 19 O -2.5771 -0.7318 0.0 0
M  V30 20 C -2.0725 1.1939 0.0 0
M  V30 21 C -2.2804 2.172 0.0 0
M  V30 22 C -2.8156 0.5247 0.0 0
M  V30 23 C -3.2314 2.481 0.0 0
M  V30 24 C -3.7667 0.8337 0.0 0
M  V30 25 O -3.4393 3.4592 0.0 0
M  V30 26 C -3.9746 1.8119 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 12 CFG=1
M  V30 13 1 14 13
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 10 11
M  V30 27 1 16 18
M  V30 28 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAr@HHpRJQ`BLddNbRaTTRQbRde^cvZu@AUUL@PP`rl`@ !BtFvEg{|NSFaSY{~Ntl}SYuMgTl~?ceMg_w{j{zWoTvbgTq~eo}EMsuMho}F?LTwOd~`

>  <Molecule Name>
BTM03496

>  <Molecule Name 2>
BTM03496

>  <InChI>
InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m0/s1

>  <InChiKey>
SPRPHXPXKOEYDB-WMLDXEAASA-N

>  <SMILES>
C1([C@@H]([C@@H](CC=2C=C(OS(O)(=O)=O)C=CC2)CO1)CC3=CC(O)=CC=C3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O7S

>  <Major_Isotope_Mass>
378.077324

>  <ALogP>
2.7877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03496

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_SMILE>
C1([C@@H]([C@@H](CC=2C=C(O)C=CC2)CO1)CC3=CC(O)=CC=C3)=O

>  <Precursor_InChI>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1

>  <Precursor_InChIKey>
HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <Precursor_Major_Isotope_Mass>
298.1205

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Br 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Br 6.8163 5.7236 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Br 8.6602 2.4999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 6.0 0.0 0
M  V30 17 C 7.7942 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Br 10.3923 5.4999 0.0 0
M  V30 21 C 9.5262 7.0 0.0 0
M  V30 22 Br 6.9282 5.4999 0.0 0
M  V30 23 C 7.7942 6.9999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 Br 10.3923 7.5 0.0 0
M  V30 28 C 8.6602 7.4999 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 Br 8.6602 8.4999 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@HijUAclR^QPLPcDXqA@`sDrqJlQ[D~qLbbbffRRtTTTRfafvVTTlxdZv`bHjhJbIhZjfi`@@@ !B_bPLbcNJCMU~ICOU_bPLbcNJ_rpLuWxdL}TLbcNJ_alLuWxd_bPsuPsUL}TLbcNJCHhsbgx[_bPLuWxdL}TLb`rJCMTLuWxd_alLbgxdCMT

>  <Molecule Name>
BTM03497

>  <Molecule Name 2>
BTM03497

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)18(14(27)12(6)25)40-19-15(28)13(26)16(29)20(17(19)30)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
TVGAREFXSQTELV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.7068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03497

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.0892 3.7785 0.0 0
M  V30 2 C 11.7803 4.5342 0.0 0
M  V30 3 C 11.7803 6.0456 0.0 0
M  V30 4 C 10.4714 3.7785 0.0 0
M  V30 5 Br 13.0892 6.8013 0.0 0
M  V30 6 C 10.4714 6.8013 0.0 0
M  V30 7 S 10.4714 2.2671 0.0 0
M  V30 8 C 9.1624 4.5342 0.0 0
M  V30 9 O 10.4714 8.3127 0.0 0
M  V30 10 C 9.1624 6.0456 0.0 0
M  V30 11 C 9.1624 1.5114 0.0 0
M  V30 12 Br 7.8535 3.7785 0.0 0
M  V30 13 C 9.1624 9.0685 0.0 0
M  V30 14 Br 7.938 6.6323 0.0 0
M  V30 15 C 9.1624 0.0 0.0 0
M  V30 16 C 9.1624 10.5799 0.0 0
M  V30 17 C 7.8535 8.3127 0.0 0
M  V30 18 N 7.8535 -0.7557 0.0 0
M  V30 19 C 10.4714 -0.7557 0.0 0
M  V30 20 Br 10.4714 11.3356 0.0 0
M  V30 21 C 7.8535 11.3356 0.0 0
M  V30 22 Br 7.6845 7.1393 0.0 0
M  V30 23 C 6.5446 9.0685 0.0 0
M  V30 24 C 6.5446 0.0 0.0 0
M  V30 25 O 10.4714 -2.2671 0.0 0
M  V30 26 N 11.7803 0.0 0.0 0
M  V30 27 Br 7.8535 12.847 0.0 0
M  V30 28 C 6.5446 10.5799 0.0 0
M  V30 29 O 6.5446 1.5114 0.0 0
M  V30 30 C 5.2357 -0.7557 0.0 0
M  V30 31 C 13.0892 -0.7557 0.0 0
M  V30 32 Br 5.2357 11.3356 0.0 0
M  V30 33 C 3.9267 0.0 0.0 0
M  V30 34 C 14.3981 0.0 0.0 0
M  V30 35 C 2.6178 -0.7557 0.0 0
M  V30 36 O 15.7071 -0.7557 0.0 0
M  V30 37 O 14.3981 1.5114 0.0 0
M  V30 38 N 2.6178 -2.2671 0.0 0
M  V30 39 C 1.3089 0.0 0.0 0
M  V30 40 O 1.3089 1.5114 0.0 0
M  V30 41 O 0.0 -0.7557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@HijQAclR^QPLPcDXBMLRsDrqJlQ[D~qLbbbfbRRttTTRfafvVTTlxdZv`bHjhJbIhZjfi`@@@ !BSHiLuWyd_fmLbeNJSHh@XwydT}U~YDrJSHiSbdsU_fQSuWyd_fmLbeNJSHiSbdrJTxiLuWyd_fQSuWydSHiSbeNJT}USuWyd_fmSbgydT}T

>  <Molecule Name>
BTM03498

>  <Molecule Name 2>
BTM03498

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)18(13(26)12(6)25)40-19-14(27)16(29)20(17(30)15(19)28)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
GPZVEZLOVVETTI-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03498

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 Br 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 5.313 4.3371 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 4.0 0.0 0
M  V30 17 C 3.4641 2.5 0.0 0
M  V30 18 N 5.1961 -0.4999 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Br 5.3247 4.7143 0.0 0
M  V30 21 C 3.4641 4.5 0.0 0
M  V30 22 Br 3.4641 1.5 0.0 0
M  V30 23 C 2.598 3.0 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 Br 3.4641 5.5 0.0 0
M  V30 28 C 2.598 4.0 0.0 0
M  V30 29 O 6.0621 -2.0 0.0 0
M  V30 30 C 4.3301 -1.9999 0.0 0
M  V30 31 C 8.6602 -0.4999 0.0 0
M  V30 32 Br 1.732 4.5 0.0 0
M  V30 33 C 4.3301 -2.9999 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 3.4641 -3.4999 0.0 0
M  V30 36 O 10.3923 -0.4999 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 2.598 -2.9999 0.0 0
M  V30 39 C 3.4641 -4.5 0.0 0
M  V30 40 O 4.3301 -5.0 0.0 0
M  V30 41 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Hij]AclR^QPLPcDXqALQPHrqJlQ[D~qLbbbffrRTTTTRfafvVTTlxdZv`bHjhJbIhZjfi`@@@ !B_fQLbmNJSMU~YEOU_fQLbmNJTxi~YEOU@FqSbgydSMUSuWydTxiLbgykSHiSbdrJTxi~YDsU_fQSuWydSHiSbeNJT}USuWyd_fmSbgydT}T

>  <Molecule Name>
BTM03499

>  <Molecule Name 2>
BTM03499

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)18(15(28)12(6)25)40-19-16(29)13(26)14(27)17(30)20(19)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
OBTNIBFQIASBFM-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(=C(Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03499

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 18.29 6.7884 0.0 0
M  V30 2 C 16.9835 6.0341 0.0 0
M  V30 3 C 16.9835 4.5256 0.0 0
M  V30 4 C 15.6771 6.7884 0.0 0
M  V30 5 Br 18.29 3.7713 0.0 0
M  V30 6 C 15.6771 3.7713 0.0 0
M  V30 7 Br 15.6771 8.2969 0.0 0
M  V30 8 C 14.3707 6.0341 0.0 0
M  V30 9 Br 15.6771 2.2628 0.0 0
M  V30 10 C 14.3707 4.5256 0.0 0
M  V30 11 Br 13.2329 6.704 0.0 0
M  V30 12 O 13.0642 3.7713 0.0 0
M  V30 13 C 11.7578 4.5256 0.0 0
M  V30 14 C 11.7578 6.0341 0.0 0
M  V30 15 C 10.4514 3.7713 0.0 0
M  V30 16 Br 12.7269 6.957 0.0 0
M  V30 17 C 10.4514 6.7884 0.0 0
M  V30 18 S 10.4514 2.2628 0.0 0
M  V30 19 C 9.145 4.5256 0.0 0
M  V30 20 Br 10.4514 8.2969 0.0 0
M  V30 21 C 9.145 6.0341 0.0 0
M  V30 22 C 11.7578 1.5085 0.0 0
M  V30 23 Br 7.8385 6.7884 0.0 0
M  V30 24 C 11.7578 0.0 0.0 0
M  V30 25 N 13.0642 -0.7542 0.0 0
M  V30 26 C 10.4514 -0.7542 0.0 0
M  V30 27 C 14.3707 0.0 0.0 0
M  V30 28 O 10.4514 -2.2628 0.0 0
M  V30 29 N 9.145 0.0 0.0 0
M  V30 30 O 14.3707 1.5085 0.0 0
M  V30 31 C 15.6771 -0.7542 0.0 0
M  V30 32 C 7.8385 -0.7542 0.0 0
M  V30 33 C 16.9835 0.0 0.0 0
M  V30 34 C 6.5321 0.0 0.0 0
M  V30 35 C 18.29 -0.7542 0.0 0
M  V30 36 O 5.2257 -0.7542 0.0 0
M  V30 37 O 6.5321 1.5085 0.0 0
M  V30 38 N 18.29 -2.2628 0.0 0
M  V30 39 C 19.5964 0.0 0.0 0
M  V30 40 O 19.5964 1.5085 0.0 0
M  V30 41 O 20.9028 -0.7542 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qH`cKDZqLbbbffvTTTtQVbTTvRTTlxdRJ`bHjBHbjifjfi`@@@ !BZw{Ut}VLbeMk_hiLZw{UT}ULXpCO_mULbhqk_fQ~uXsUT}VLbdqk_fm~uTsUTvm~beOUTvQ~uUNJTvm~beOUT}USZwyk_hiSuTsUTxiSZwx

>  <Molecule Name>
BTM03500

>  <Molecule Name 2>
BTM03500

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-9(19(16(28)12(6)24)40-20-17(29)14(26)13(25)15(27)18(20)30)41-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
BZVUDUMPTGKADU-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.7068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03500

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.6625 11.3035 0.0 0
M  V30 2 C 14.3573 10.5499 0.0 0
M  V30 3 C 13.0521 11.3035 0.0 0
M  V30 4 C 14.3573 9.0428 0.0 0
M  V30 5 Br 13.0521 12.8106 0.0 0
M  V30 6 C 11.7469 10.5499 0.0 0
M  V30 7 Br 15.6625 8.2892 0.0 0
M  V30 8 C 13.0521 8.2892 0.0 0
M  V30 9 Br 10.4417 11.3035 0.0 0
M  V30 10 C 11.7469 9.0428 0.0 0
M  V30 11 Br 13.2405 6.7821 0.0 0
M  V30 12 O 10.4417 8.2892 0.0 0
M  V30 13 C 10.4417 6.7821 0.0 0
M  V30 14 C 9.1365 6.0285 0.0 0
M  V30 15 C 11.7469 6.0285 0.0 0
M  V30 16 Br 7.8312 6.7821 0.0 0
M  V30 17 C 9.1365 4.5214 0.0 0
M  V30 18 Br 12.6753 6.7821 0.0 0
M  V30 19 C 11.7469 4.5214 0.0 0
M  V30 20 Br 7.8312 3.7678 0.0 0
M  V30 21 C 10.4417 3.7678 0.0 0
M  V30 22 S 10.4417 2.2607 0.0 0
M  V30 23 C 9.1365 1.5071 0.0 0
M  V30 24 C 9.1365 0.0 0.0 0
M  V30 25 N 7.8312 -0.7535 0.0 0
M  V30 26 C 10.4417 -0.7535 0.0 0
M  V30 27 C 6.526 0.0 0.0 0
M  V30 28 O 10.4417 -2.2607 0.0 0
M  V30 29 N 11.7469 0.0 0.0 0
M  V30 30 O 6.526 1.5071 0.0 0
M  V30 31 C 5.2208 -0.7535 0.0 0
M  V30 32 C 13.0521 -0.7535 0.0 0
M  V30 33 C 3.9156 0.0 0.0 0
M  V30 34 C 14.3573 0.0 0.0 0
M  V30 35 C 2.6104 -0.7535 0.0 0
M  V30 36 O 15.6625 -0.7535 0.0 0
M  V30 37 O 14.3573 1.5071 0.0 0
M  V30 38 N 2.6104 -2.2607 0.0 0
M  V30 39 C 1.3052 0.0 0.0 0
M  V30 40 O 1.3052 1.5071 0.0 0
M  V30 41 O 0.0 -0.7535 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qHlSKDjBLbbbffvTTTtjRbTTvRTTlxdRJ`bHjBHbjifjfi`@@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}U?KCOULxi~FwxdL}TLuSOULxi~FsOULxhsuSNJ_alsuPsUL}U~FsNJ_alsuSOULxhsbgx[_bPsuWx[Lxh

>  <Molecule Name>
BTM03501

>  <Molecule Name 2>
BTM03501

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-9(12(24)16(28)19(6)40-20-17(29)14(26)13(25)15(27)18(20)30)41-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
BGWXRRXOJIOVNM-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=C(C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03501

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.6019 3.7555 0.0 0
M  V30 2 C 3.9029 4.5067 0.0 0
M  V30 3 C 3.9029 6.0089 0.0 0
M  V30 4 C 5.2039 3.7555 0.0 0
M  V30 5 Br 2.6019 6.76 0.0 0
M  V30 6 C 5.2039 6.76 0.0 0
M  V30 7 Br 5.2039 2.2533 0.0 0
M  V30 8 C 6.5048 4.5067 0.0 0
M  V30 9 Br 5.2039 8.2623 0.0 0
M  V30 10 C 6.5048 6.0089 0.0 0
M  V30 11 Br 7.6663 3.4069 0.0 0
M  V30 12 O 7.8058 6.76 0.0 0
M  V30 13 C 9.1068 6.0089 0.0 0
M  V30 14 C 9.1068 4.5067 0.0 0
M  V30 15 C 10.4078 6.76 0.0 0
M  V30 16 Br 7.944 3.9015 0.0 0
M  V30 17 C 10.4078 3.7555 0.0 0
M  V30 18 Br 10.4078 8.2623 0.0 0
M  V30 19 C 11.7088 6.0089 0.0 0
M  V30 20 S 10.4078 2.2533 0.0 0
M  V30 21 C 11.7088 4.5067 0.0 0
M  V30 22 C 9.1068 1.5022 0.0 0
M  V30 23 Br 13.0097 3.7555 0.0 0
M  V30 24 C 9.1068 0.0 0.0 0
M  V30 25 N 7.8058 -0.7511 0.0 0
M  V30 26 C 10.4078 -0.7511 0.0 0
M  V30 27 C 6.5048 0.0 0.0 0
M  V30 28 O 10.4078 -2.2533 0.0 0
M  V30 29 N 11.7088 0.0 0.0 0
M  V30 30 O 6.5048 1.5022 0.0 0
M  V30 31 C 5.2039 -0.7511 0.0 0
M  V30 32 C 13.0097 -0.7511 0.0 0
M  V30 33 C 3.9029 0.0 0.0 0
M  V30 34 C 14.3107 0.0 0.0 0
M  V30 35 C 2.6019 -0.7511 0.0 0
M  V30 36 O 15.6117 -0.7511 0.0 0
M  V30 37 O 14.3107 1.5022 0.0 0
M  V30 38 N 2.6019 -2.2533 0.0 0
M  V30 39 C 1.3009 0.0 0.0 0
M  V30 40 O 1.3009 1.5022 0.0 0
M  V30 41 O 0.0 -0.7511 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qHlSHHZqLbbbffvTTTtJVbTTvRTTlxdRJ`bHjBHbjifjfi`@@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}U?KCOULxi~FwxdL}TLuSOULxi~FsOUL}TsbcOU_bPsb`rJLxi~ICOU_bPsbcNJL}TsuWxd_alsbgxdL}T

>  <Molecule Name>
BTM03502

>  <Molecule Name 2>
BTM03502

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)20(17(30)18(6)40-19-15(28)13(26)12(25)14(27)16(19)29)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
LRJXJYDIEJFDPL-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(=C(Br)C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03502

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 Br 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 Br 3.4641 5.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 Br 3.4641 1.5 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 Br 5.0943 4.3824 0.0 0
M  V30 12 O 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.0621 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Br 5.1961 4.7499 0.0 0
M  V30 19 C 6.9282 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Br 8.6602 2.4999 0.0 0
M  V30 22 C 7.7942 3.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 Br 8.6602 4.4999 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|BHlPkDzqLbbbffvTTTRarfTTvRTTlxdRj`bHjBHhjifjfi`@@@ !BSMU~ZtrJT}ULuWydSMU~ZtrJSHh@XtrJSMU~YGykSHiSbdrJSMULuWyd_fmLbdsUT}ULbeNJ_fm~YDsUSMULbgykSMUSuTsU_fmLbgydSMT

>  <Molecule Name>
BTM03503

>  <Molecule Name 2>
BTM03503

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)18(40-19-16(29)14(27)13(26)15(28)17(19)30)20(12(6)25)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
KOJKJIZKLFLMMG-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(C(Br)=C(Br)C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03503

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.6018 3.7554 0.0 0
M  V30 2 C 3.9027 4.5065 0.0 0
M  V30 3 C 3.9027 6.0087 0.0 0
M  V30 4 C 5.2037 3.7554 0.0 0
M  V30 5 Br 2.6018 6.7598 0.0 0
M  V30 6 C 5.2037 6.7598 0.0 0
M  V30 7 Br 5.2037 2.2532 0.0 0
M  V30 8 C 6.5046 4.5065 0.0 0
M  V30 9 Br 5.2037 8.262 0.0 0
M  V30 10 C 6.5046 6.0087 0.0 0
M  V30 11 Br 7.6661 3.4067 0.0 0
M  V30 12 O 7.8055 6.7598 0.0 0
M  V30 13 C 9.1065 6.0087 0.0 0
M  V30 14 C 9.1065 4.5065 0.0 0
M  V30 15 C 10.4074 6.7598 0.0 0
M  V30 16 Br 7.9437 3.9014 0.0 0
M  V30 17 C 10.4074 3.7554 0.0 0
M  V30 18 Br 10.4074 8.262 0.0 0
M  V30 19 C 11.7083 6.0087 0.0 0
M  V30 20 S 10.4074 2.2532 0.0 0
M  V30 21 C 11.7083 4.5065 0.0 0
M  V30 22 Br 13.0093 6.7598 0.0 0
M  V30 23 C 9.1065 1.5021 0.0 0
M  V30 24 Br 13.0093 3.7554 0.0 0
M  V30 25 C 9.1065 0.0 0.0 0
M  V30 26 N 7.8055 -0.751 0.0 0
M  V30 27 C 10.4074 -0.751 0.0 0
M  V30 28 C 6.5046 0.0 0.0 0
M  V30 29 O 10.4074 -2.2532 0.0 0
M  V30 30 N 11.7083 0.0 0.0 0
M  V30 31 O 6.5046 1.5021 0.0 0
M  V30 32 C 5.2037 -0.751 0.0 0
M  V30 33 C 13.0093 -0.751 0.0 0
M  V30 34 C 3.9027 0.0 0.0 0
M  V30 35 C 14.3102 0.0 0.0 0
M  V30 36 C 2.6018 -0.751 0.0 0
M  V30 37 O 15.6111 -0.751 0.0 0
M  V30 38 O 14.3102 1.5021 0.0 0
M  V30 39 N 2.6018 -2.2532 0.0 0
M  V30 40 C 1.3009 0.0 0.0 0
M  V30 41 O 1.3009 1.5021 0.0 0
M  V30 42 O 0.0 -0.751 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 2 40 41
M  V30 41 1 40 42
M  V30 42 1 8 10
M  V30 43 2 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]\NE@Ikf]CgbZQYPLPcDXqALQSD|qHlSHHjqNlSHhhiimeEEMLemDhildhiYqHdUADQTuUUUTsUSTp`@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}Tsbg|S_ansb`sUl}U~IKOU_ansbcNJL}TsuWx[L}TLuSNJCHi~FwxdL}TsuSNJ_alsuPsUL}U~FsNJ_bPsuP

>  <Molecule Name>
BTM03504

>  <Molecule Name 2>
BTM03504

>  <InChI>
InChI=1S/C22H18Br9N3O7S/c23-9-10(24)13(27)18(14(28)11(9)25)41-19-15(29)12(26)16(30)20(17(19)31)42-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6,15,20H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
JKKLIYMAFLVMRV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC=2C(Br)C(Br)=C(Br)C(C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br9N3O7S

>  <Major_Isotope_Mass>
1178.35158

>  <ALogP>
6.0591

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03504

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)11(8(19)4(2)15)22-12-9(20)6(17)5(16)7(18)10(12)21/h1H

>  <Precursor_InChIKey>
IEEVDIAVLGLVOW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.7499 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 Cl 10.3923 8.2499 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 7.7942 2.2499 0.0 0
M  V30 12 C 6.4951 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 6.4951 1.4999 0.0 0
M  V30 15 C 5.1961 3.7499 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 2.2499 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 3.8971 1.4999 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 -2.9999 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 1.5 0.0 0
M  V30 28 C 9.0932 -4.5 0.0 0
M  V30 29 C 12.9903 2.25 0.0 0
M  V30 30 C 10.3923 -5.25 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 11.6913 -4.5 0.0 0
M  V30 34 C 10.3923 -6.75 0.0 0
M  V30 35 O 9.0932 -7.5 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PHabHDB@h`jHrJJJJJGIJZYJZ[IJJV\RNQPEDAAQULuTuL@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}_`A~@H`Bb@KW@hb}_`A~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03505

>  <Molecule Name 2>
BTM03505

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-2-1-10(7-13(11)25)19-16(5-3-12(24)20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
COCRVEBBNDSCAW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03505

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 11.2583 3.9999 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 5.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PHa`HDb@h`jHrJJJJJJiJZYJZ[IJJV\RNQPEDAAQULuTuL@@@ !B_`CW?Hc|_`CW_Xa}_`CW?Hc|u?q~Oxc|u{wWoXa}u?q~Oxc|_c?W_Xa}u{vH_Wx?bOq~Oxa}bGvH@hc|_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM03506

>  <Molecule Name 2>
BTM03506

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-2-1-10(7-13(11)25)19-12(24)3-5-16(20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
RKMFPYYNVOFBHC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03506

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 4.5 0.0 0
M  V30 2 C 2.598 3.7499 0.0 0
M  V30 3 C 2.598 2.25 0.0 0
M  V30 4 C 3.8971 4.5 0.0 0
M  V30 5 Cl 1.299 1.5 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 5.1961 3.75 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 6.4951 4.5 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 6.4951 6.0 0.0 0
M  V30 12 S 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 4.5 0.0 0
M  V30 14 Cl 5.1961 6.75 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 10.3923 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBKH`JHrJJKKQQQJDqJJ[IJJVL\NQPPDDQQULuTuL@@@ !Bu{wW@gx?_`CW_]]}_c}~O}]}bKwW@gx?b@I~O}^}u{vHo]_|u{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03507

>  <Molecule Name 2>
BTM03507

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-2-1-10(7-14(11)26)19-12(24)3-4-13(25)20(19)36-9-16(21(33)28-8-18(31)32)29-17(30)6-5-15(27)22(34)35/h1-4,7,15-16H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KNKFLGBNUWCNNA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03507

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbGH`HHrJJJJJMJEIQJJ[IJJV\RV^PED@DUULuTuL@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@Hc|bOrH_Wx@bOrHoXc|bKu~@Hc|u?rH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03508

>  <Molecule Name 2>
BTM03508

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-2-3-12(24)20(26)19(11)10-1-5-16(13(25)7-10)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
TXXVUEBESRDLPH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(Cl)=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03508

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbG@bJHrJJJJJMJYKQJJ[IJJV\RV^PED@DUULuTuL@@@ !B_`CW@h`B_`CW_Xa}_`CW?H`BupI~O}^}u{wW?Gx?u{wW_]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03509

>  <Molecule Name 2>
BTM03509

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-2-1-10(19-12(24)3-4-13(25)20(19)26)7-16(11)36-9-15(21(33)28-8-18(31)32)29-17(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JYKSXCFORSSOFP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(Cl)=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03509

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 4.3301 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbKHcpHbbLbbbrtTTtrJbTTvRTTlXx\B``IjjjjfZjZfD@@ !BbGu~Oxc|uwvH_Xa}b@JH?Gx@bGwW?H`B_c~H?Gx@bGvH_X`B_`BH?M_|bGwW_Wx@_c~H?H`BbGu~@Hc|upJH@gx@bGu~Oxc|

>  <Molecule Name>
BTM03510

>  <Molecule Name 2>
BTM03510

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-15,19H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KKPNMXXPQASAGU-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=CC(Cl)=C(C=C2)Cl)C(C(Cl)=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.5852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03510

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=C(C=C2)Cl)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.25 1.4917 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0 CFG=2
M  V30 3 C 10.7172 1.8036 0.0 0
M  V30 4 C 10.4635 -0.6101 0.0 0 CFG=2
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 11.4672 0.5046 0.0 0 CFG=1
M  V30 7 N 11.2135 -1.9091 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 N 12.8375 -0.1054 0.0 0
M  V30 10 C 12.6808 -1.5972 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 13.7955 -2.6009 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 O 2.598 -2.25 0.0 0
M  V30 16 O 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 O -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.2499 0.0 0
M  V30 20 C -2.598 -0.7499 0.0 0
M  V30 21 O 1.299 -3.0 0.0 0
M  V30 22 C -1.299 -2.9999 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.2499 0.0 0
M  V30 25 O -1.299 -4.4999 0.0 0
M  V30 26 O -3.8971 1.5 0.0 0
M  V30 27 O -5.1961 -0.7499 0.0 0
M  V30 28 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 2 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 4 6
M  V30 29 1 9 10
M  V30 30 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoQJ@FBt{tRcfoX@aJYUW]mefv\TEJoZjjiijjjfjlPVER@@ !Be|rXsAi`k~WUXBW`zU|ZxIcLk~U~@Ne_k~T{uNe_k~TYwsltk~UfPN|UZU|{MKlt~@noyZ?e

>  <Molecule Name>
BTM03511

>  <Molecule Name 2>
BTM03511

>  <InChI>
InChI=1S/C16H24N2O9S/c19-8(26-15-12(22)10(20)11(21)13(27-15)14(23)24)4-2-1-3-7-9-6(5-28-7)17-16(25)18-9/h6-7,9-13,15,20-22H,1-5H2,(H,23,24)(H2,17,18,25)/t6-,7-,9-,10?,11?,12?,13?,15?/m0/s1

>  <InChiKey>
MPWBWPIYTCQUIH-VWCPEVIGSA-N

>  <SMILES>
O=C1N[C@@H]2[C@H](CCCCC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)SC[C@@H]2N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N2O9S

>  <Major_Isotope_Mass>
420.120251

>  <ALogP>
-3.0479

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03511

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

>  <Precursor_SMILE>
O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1

>  <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

>  <Precursor_InChIKey>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

>  <Precursor_Major_Isotope_Mass>
244.0881

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.8987 0.9945 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0 CFG=2
M  V30 3 C 8.8769 1.2024 0.0 0
M  V30 4 C 8.7077 -0.4067 0.0 0 CFG=2
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 9.3769 0.3364 0.0 0 CFG=1
M  V30 7 N 9.2077 -1.2727 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 N 10.2904 -0.0703 0.0 0
M  V30 10 C 10.1859 -1.0648 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 10.929 -1.7339 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 2 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 4 6
M  V30 21 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 2 4 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbupR@FB}ir\`BDieU]vulTEJjjjZZfkDEaT`@ !Be|rXsAi`k~WUXBW`zU|ZxIcLk~U~@Ne_k~T{uNe_k~WiWpRKk~T

>  <Molecule Name>
BTM03512

>  <Molecule Name 2>
BTM03512

>  <InChI>
InChI=1S/C12H19N3O4S/c16-9(13-5-10(17)18)4-2-1-3-8-11-7(6-20-8)14-12(19)15-11/h7-8,11H,1-6H2,(H,13,16)(H,17,18)(H2,14,15,19)/t7-,8-,11-/m0/s1

>  <InChiKey>
CCNCEKNYUXATHY-LAEOZQHASA-N

>  <SMILES>
O=C1N[C@@H]2[C@H](CCCCC(=O)NCC(O)=O)SC[C@@H]2N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O4S

>  <Major_Isotope_Mass>
301.109627

>  <ALogP>
-2.0823

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03512

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

>  <Precursor_SMILE>
O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1

>  <Precursor_InChI>
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

>  <Precursor_InChIKey>
YBJHBAHKTGYVGT-ZKWXMUAHSA-N

>  <Precursor_Major_Isotope_Mass>
244.0881

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.0621 4.0 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbGH`HHrJJJJJMJHiQJJ[IJJV\RV^PED@DUULuTuL@@@ !B_`CW?Hc|_`CW_Xa}_`CW?H`B_c?W?M^}u{u~O}_|u?sWo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03513

>  <Molecule Name 2>
BTM03513

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-5-10(19-13(24)1-2-14(25)20(19)26)6-12(7-11)36-9-16(21(33)28-8-18(31)32)29-17(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZYLSFCRXVNYKFV-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03513

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 4.5 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 C 5.1961 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 Cl 5.1961 5.5 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 S 5.1961 1.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 2.598 3.0 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 1.732 2.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 0.866 3.0 0.0 0
M  V30 18 C 1.732 1.5 0.0 0
M  V30 19 Cl 2.598 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 3.4641 -1.5 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 2.598 -1.9999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.4999 0.0 0
M  V30 34 C 2.598 -2.9999 0.0 0
M  V30 35 O 3.4641 -3.5 0.0 0
M  V30 36 O 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDB@haJHrJJJJJGIJIRjJ[IJJV\RNQPEDAAQULuTuL@@@ !BupKW_Wx@upI~Oxc|u?sWoWx@bKwW_]\B_c}~O}^}bKwW_]^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03514

>  <Molecule Name 2>
BTM03514

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-5-10(6-12(24)7-11)19-16(3-1-13(25)20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ADYLUPIPKSTRCU-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03514

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 11.2583 3.9999 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 Cl 9.5262 6.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHa`HDb@haJHrJJJJJJiJIRjJ[IJJV\RNQPEDAAQULuTuL@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}_`BHo]^}b@JH@m_|_`BHoXa}u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03515

>  <Molecule Name 2>
BTM03515

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-5-10(6-12(24)7-11)19-13(25)1-3-16(20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
FLGFKEIQQOWCTP-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03515

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 6.0621 3.0 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 Cl 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 1.5 0.0 0
M  V30 24 Cl 2.598 2.9999 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 18 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GB`\agod\PH``HtbJhcjHrJJIJYJJYIQQJYiJJVLBQMPPQTEAMDuTuL@@@ !Bu{u~O}_|bKwW_]]}b@KW?Gx?bKwWoXb}uwvH@gx?_c}~Oxb}u{vHoXb}uwwWoWx?b@I~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03516

>  <Molecule Name 2>
BTM03516

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-5-10(6-12(24)7-11)19-13(25)1-2-14(26)20(19)36-9-16(21(33)28-8-18(31)32)29-17(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
BSYLEYMGRUVWLQ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03516

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 C 3.4641 4.5 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 4.0 0.0 0
M  V30 8 C 4.3301 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHtbKHcpHbbLbbRbLTTtrJbTTvRTTlhx\B`BIjjjjfZjZfD@@ !B_c~H_]]}_c}~Oxa}uwwW_Wx?upJH_]]}_`CW_Wx?upKW?M]}_c?W_Xa}u?rH?Gx?_`CW_]]}upI~O}]}bGwW_Wx?upI~@M]}

>  <Molecule Name>
BTM03517

>  <Molecule Name 2>
BTM03517

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-9(4-11(24)5-10)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)2-1-13(28)22(35)36/h3-6,13-15,19H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PHCHBLRIAOLOSX-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03517

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-6(4-8(14)5-7)11-9(15)1-2-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
YDGFMDPEJCJZEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.7492 6.3564 0.0 0
M  V30 2 C 9.7855 6.0895 0.0 0
M  V30 3 C 9.0031 6.7123 0.0 0
M  V30 4 C 9.435 5.1529 0.0 0 CFG=1
M  V30 5 Cl 9.0471 7.7113 0.0 0
M  V30 6 C 8.169 6.1606 0.0 0 CFG=1
M  V30 7 Cl 10.244 4.5651 0.0 0
M  V30 8 C 8.4359 5.1969 0.0 0
M  V30 9 C 8.5155 4.2497 0.0 0 CFG=1
M  V30 10 Cl 7.4148 6.8172 0.0 0
M  V30 11 C 7.495 5.062 0.0 0 CFG=2
M  V30 12 Cl 7.4674 4.6645 0.0 0
M  V30 13 Cl 8.1343 4.1337 0.0 0
M  V30 14 C 8.0063 3.3582 0.0 0 CFG=1
M  V30 15 C 6.7404 4.3659 0.0 0 CFG=1
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 7.0073 3.4021 0.0 0
M  V30 18 C 6.1458 3.1227 0.0 0 CFG=2
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 O 5.1712 2.8985 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=3
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17 CFG=3
M  V30 42 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 6 9 11 14 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enU\NN@Fel\imhTZVPH`bHXbIHcRHLbD`cHhhiMMEcDllheEMdeEKJNAEG@oHijjjjjjjfZjZfjnLIQAHhkHyHd@@ !BNFI~WBHEgShbNg{CnUqbNgz\X`Vccw|jP`UBNlHzNUsBA\HEpckBNlHEpci~p|HEgPWBAW{Cpci~p|HEp`WBNlHz_lM~gLHE_lOBN`

>  <Molecule Name>
BTM03518

>  <Molecule Name 2>
BTM03518

>  <InChI>
InChI=1S/C22H25Cl6N3O7S/c23-16-17(24)21(26)13-7-3-6(12(13)20(16,25)22(21,27)28)14(35)15(7)39-5-9(18(36)30-4-11(33)34)31-10(32)2-1-8(29)19(37)38/h6-9,12-15,35H,1-5,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t6-,7+,8?,9?,12+,13-,14-,15?,20+,21-/m1/s1

>  <InChiKey>
ZZKOMROVFRMUIW-SUGFWNGKSA-N

>  <SMILES>
C1([C@H](O)[C@@H]2C[C@H]1[C@H]3[C@]4(C(=C([C@@]([C@H]32)([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25Cl6N3O7S

>  <Major_Isotope_Mass>
684.954437

>  <ALogP>
-0.6342

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03518

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFBKLUNHFCTMDC-PICURKEMSA-N

>  <Precursor_SMILE>
[C@@H]12O[C@@H]1[C@@H]3C[C@H]2[C@H]4[C@]5(C(=C([C@@]([C@H]43)([C@]5(Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

>  <Precursor_InChIKey>
DFBKLUNHFCTMDC-PICURKEMSA-N

>  <Precursor_Major_Isotope_Mass>
377.8706

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.7492 6.3564 0.0 0
M  V30 2 C 9.7855 6.0895 0.0 0
M  V30 3 C 9.0031 6.7123 0.0 0
M  V30 4 C 9.435 5.1529 0.0 0 CFG=2
M  V30 5 Cl 9.0471 7.7113 0.0 0
M  V30 6 C 8.169 6.1606 0.0 0 CFG=2
M  V30 7 Cl 10.244 4.5651 0.0 0
M  V30 8 C 8.4359 5.1969 0.0 0
M  V30 9 C 8.5155 4.2497 0.0 0 CFG=2
M  V30 10 Cl 7.4148 6.8172 0.0 0
M  V30 11 C 7.495 5.062 0.0 0 CFG=1
M  V30 12 Cl 7.4674 4.6645 0.0 0
M  V30 13 Cl 8.1343 4.1337 0.0 0
M  V30 14 C 8.0063 3.3582 0.0 0 CFG=2
M  V30 15 C 6.7404 4.3659 0.0 0 CFG=2
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 7.0073 3.4021 0.0 0
M  V30 18 C 6.1458 3.1227 0.0 0 CFG=1
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 O 5.1712 2.8985 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17 CFG=1
M  V30 42 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 6 9 11 14 15 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enU\NN@Fel\imhTZVPH`bHXbIHcRHLbD`cHhhiMMEcDllheEMdeEKJNAEG@oHijjjjjjjfZjZfjnLEPaDiKDxhh@@ !Bp`U~PrHzAvtbAWz\nTMbAW{CXcjccw|jPciBA\HENTOBNlHzp`WBA\Hzp`U~gLHzgSkBNgz\p`U~gLHzpckBA\HE_iq~p|Hz_isBAP

>  <Molecule Name>
BTM03519

>  <Molecule Name 2>
BTM03519

>  <InChI>
InChI=1S/C22H25Cl6N3O7S/c23-16-17(24)21(26)13-7-3-6(12(13)20(16,25)22(21,27)28)14(35)15(7)39-5-9(18(36)30-4-11(33)34)31-10(32)2-1-8(29)19(37)38/h6-9,12-15,35H,1-5,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t6-,7+,8?,9?,12+,13-,14-,15?,20+,21-/m0/s1

>  <InChiKey>
ZZKOMROVFRMUIW-CGPPCDQXSA-N

>  <SMILES>
[C@@H]1(O)C([C@@H]2C[C@H]1[C@H]3[C@]4(C(=C([C@@]([C@H]32)([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25Cl6N3O7S

>  <Major_Isotope_Mass>
684.954437

>  <ALogP>
-0.6342

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03519

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFBKLUNHFCTMDC-PICURKEMSA-N

>  <Precursor_SMILE>
[C@@H]12O[C@@H]1[C@@H]3C[C@H]2[C@H]4[C@]5(C(=C([C@@]([C@H]43)([C@]5(Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

>  <Precursor_InChIKey>
DFBKLUNHFCTMDC-PICURKEMSA-N

>  <Precursor_Major_Isotope_Mass>
377.8706

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 2.5 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 2.598 4.0 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 Cl 1.732 4.5 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 4.3301 4.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 S 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 Cl 1.732 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbC@bJHrJJJYSJKIHqJJ[IJJV\BNAPQ@EAEULuTuL@@@ !BupI~@M]}b@KW@gx?upKW_Xb}uwwW@h`B_c}~Oxb}uwwWoX`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03520

>  <Molecule Name 2>
BTM03520

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-3-17(12(5-10)13-6-11(24)7-14(25)20(13)26)36-9-16(21(33)28-8-19(31)32)29-18(30)4-2-15(27)22(34)35/h1,3,5-7,15-16H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
DXYCWJRPVFSCNF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03520

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 C 9.5262 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 9.5262 6.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbCH`HHrJJJYSJHkIQJJ[IJJV\BN^PQ@E@UULuTuL@@@ !B_c?WoXb}u?q~Oxc|_c~HoWx@bKu~O}_|b@JH@hb}bGvH@ha}b@I~Oxa}u{vH_Wx?b@I~Oxa}bGvH?H`B_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM03521

>  <Molecule Name 2>
BTM03521

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-5-13(20(26)15(25)6-10)12-7-11(1-2-14(12)24)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
DUTONENIGUPNEX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03521

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 9.5262 2.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 Cl 9.5262 6.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBCHbJHrJJJYSJIYHqJJ[IJJV\BNAPQ@EAEULuTuL@@@ !Bo]\?_osWoXb}upA~o]_|upJH?M^}u{vH@Gx@_c}~?M_|u{wWOwxBu{wW@Gz}u?sWOwxBu{wWo]\?_c}~?M^}bKwW?M\?_`

>  <Molecule Name>
BTM03522

>  <Molecule Name 2>
BTM03522

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-14(24)12(5-10)13-6-11(7-15(25)20(13)26)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
SXYIHUURIFTROD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03522

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 Cl 2.598 4.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hn`Vagod\PH``HlbGH`jHrJJJIJYJIPiJF[IJJV\RAYPQDATEELuTuL@@@ !B_c?WoXb}u?q~Oxc|_c?WoXb}_`BHo]_|_c?W?Hc|bOsWoWx@bKvH_]_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03523

>  <Molecule Name 2>
BTM03523

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-14(25)12(5-10)13-6-11(24)7-17(20(13)26)36-9-16(21(33)28-8-19(31)32)29-18(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
IZQXBJISXHGHIP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC(=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03523

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 Cl 7.7942 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 5.1961 2.2499 0.0 0
M  V30 14 C 3.8971 4.4999 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 Cl 6.4951 1.5 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 2.598 3.7499 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 2.598 2.2499 0.0 0
M  V30 24 Cl 1.299 4.4999 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GJ`Ragod\PH``HTb@hcjHrJJIJIJFJIJYJZiJJVLRIMPPTTEPSDuTuL@@@ !Bu{u~O}_|bKwW_]]}bOq~O}_|upJHoXb}uwvH?Gx?bOq~Owx?bKwWoXb}uwwWoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03524

>  <Molecule Name 2>
BTM03524

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-14(25)12(5-10)13-6-11(24)7-15(26)20(13)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
YBLGCYZBIMDILE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03524

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 5.9999 0.0 0
M  V30 2 C 6.4951 4.4999 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 5.1961 3.7499 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 C 5.1961 2.2499 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 6.4951 1.4999 0.0 0
M  V30 11 Cl 7.7942 6.75 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 11.6913 4.4999 0.0 0
M  V30 15 Cl 6.4951 0.0 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 12.9903 3.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0
M  V30 32 O 15.5884 -0.7499 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 3.8971 -4.5 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 2 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHLBGHcrHRbLbbbTVbbtRnbTTvRTTlXdlB``XjjjjfZjZfD@@ !Bb@JHoWx@_c~H?Hc|uwvHoWx@upI~Ox`B_c~H@m^}bKvHoXb}b@JHoWx@b@KW@h`B_`BHoWx@bOrH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03525

>  <Molecule Name 2>
BTM03525

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-9-1-2-11(24)10(5-9)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,12,14-15,20H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
COFBYVLPJUTQBO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03525

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=CC(=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-10(15)8(3-6)9-4-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
CRCBRZBVCDKPGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 C 3.4641 4.5 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 4.0 0.0 0
M  V30 8 C 4.3301 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHtbKHcpHRbLbbRbLTTtJVbTTvRTTlhx\B`BIjjjjfZjZfD@@ !B_c~Ho]^}_c}~Oxa}u{wW_]\B_c}~@M^}bGwWo]_|_c?Wo]]}u?sWoWx@_c~H?M_|bGwWo]^}_c?W?M^}_`CWo]_|_c~H_]^}

>  <Molecule Name>
BTM03526

>  <Molecule Name 2>
BTM03526

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-9(4-11(24)5-10)18-12(25)6-13(26)20(19(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,12,14-15,20H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KQQGVYXYHRPXCA-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C2=C(C(C(=CC2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03526

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XBVSGJGMWSKAKL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=CC(=CC2Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H

>  <Precursor_InChIKey>
XBVSGJGMWSKAKL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 3.8971 -2.9999 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 Cl 3.8971 -4.4999 0.0 0
M  V30 6 C 2.598 -2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 Cl 3.8971 1.5 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 O -1.299 -4.4999 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@IZ\gIZ`bBQ@haIf]]efvV\}FB@jjjih`@@ !BU?q~@M\}b@IW?E_|uswWOU_|usw~ou\Bu{u~`C]}_m}W@m\BbKwWo]^}

>  <Molecule Name>
BTM03527

>  <Molecule Name 2>
BTM03527

>  <InChI>
InChI=1S/C12H11Cl3O7/c13-3-1-5(15)6(2-4(3)14)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,16-18H,(H,19,20)

>  <InChiKey>
UFQHUDWPKTXXPY-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)Cl)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O7

>  <Major_Isotope_Mass>
371.957036

>  <ALogP>
1.881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03527

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 O 10.3923 8.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\DPPHuDYEEDddmLhildhiXpTDDUULuTuL@@@ !BupI~@M^}bOsW?M_|bKwWo]^}b@KW@hb}_`BH@m\Bb@I~@Hb}_`BH?H`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03528

>  <Molecule Name 2>
BTM03528

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-4-12(8(18)3-11(7)22)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
UVEPKLWAMNUDPF-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.2016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03528

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgkt^cv\DPPHeDYEEDddmLhildhiXpTDDUULuTuL@@@ !B_`CW@h`Buwu~@Gx@u?rH?Hc|uwu~@M\B_c?W_Xb}uwu~O}\B_c?W_]]}u?sW?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03529

>  <Molecule Name 2>
BTM03529

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-3-8(18)12(4-11(7)22)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
AYBUPJKUQQGYIN-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.2016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03529

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\DPRHDDYEEEdeeDhildhiXsdDAUULuTuL@@@ !B_`CW@h`Buwu~@Gx@b@JH?Gx@bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03530

>  <Molecule Name 2>
BTM03530

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-3-11(22)12(4-8(7)18)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
FALLCYVRRDHJRV-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)Cl)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.0742

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03530

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)O

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
LHJGJYXLEPZJPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 Cl 11.6913 1.4999 0.0 0
M  V30 15 C 14.2894 1.4999 0.0 0
M  V30 16 Cl 14.2894 5.9999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 14.2894 0.0 0.0 0
M  V30 20 C 15.5884 2.2499 0.0 0
M  V30 21 Cl 16.8874 4.4999 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -2.9999 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbC@brH|bDh`jHrJJJZJHqQZYVIQSYIQRsbPKJBH`JHhjifjfi`@@@ !BbKu~Oxc|u{vHoWx@bKu~Oxc|bOsW@h`BbKu~@M^}_`BHoX`BupKW@h`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03531

>  <Molecule Name 2>
BTM03531

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-8(24)18(27)16(17(7)26)15-12(4-9(25)19(28)20(15)29)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
VMQHININZUFRCO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03531

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 C 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 11.6913 9.0 0.0 0
M  V30 12 C 9.0932 9.0 0.0 0
M  V30 13 Cl 12.9903 6.75 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 Cl 12.9903 8.2499 0.0 0
M  V30 16 C 11.6913 10.4999 0.0 0
M  V30 17 Cl 7.7942 8.25 0.0 0
M  V30 18 C 9.0932 10.5 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 12.9903 11.2499 0.0 0
M  V30 21 C 10.3923 11.25 0.0 0
M  V30 22 Cl 7.7942 11.25 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDBCHarHBbLhbjHrJJJZJIZJ[SJUQSYIQRsbRHjBH`JbJJifjfi`@@@ !Bu{wW?Gx?_`CWoXb}u{wW@gx?_c~H@gx?u{wWoXa}_`BH_]\B_c~H@h`Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03532

>  <Molecule Name 2>
BTM03532

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-4-12(19(28)20(29)15(7)16-17(26)8(24)3-9(25)18(16)27)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FEOBORLPBDSBJF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.182

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03532

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 Cl 4.3301 3.0 0.0 0
M  V30 19 C 3.4641 4.5 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 4.3301 7.0 0.0 0
M  V30 23 C 3.4641 5.5 0.0 0
M  V30 24 Cl 2.598 4.0 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LelYmhTZVPH``HdbKHcrHbbJhcjHrJJJIQQHqSSSIRsYIQRsaQIjBHhBhbhifjfi`@@@ !B_`BH?M_|bGu~@M]}_`BH?Hc|u?sW?Gx?u?rH_Wx@u{vH_]^}bOq~O}_|_c}~Oxa}u{vH_Wx?bOq~Oxa}bGvH?Hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM03533

>  <Molecule Name 2>
BTM03533

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-10(26)20(19(29)15(7)16-17(27)8(24)4-9(25)18(16)28)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FISBBZIGJLSKLG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03533

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 2.2499 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 Cl 12.9903 6.75 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 11.6913 1.4999 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 Cl 14.2894 5.9999 0.0 0
M  V30 21 C 15.5884 3.7499 0.0 0
M  V30 22 C 10.3923 -2.25 0.0 0
M  V30 23 O 7.7942 -2.2499 0.0 0
M  V30 24 N 6.4951 0.0 0.0 0
M  V30 25 Cl 14.2894 0.0 0.0 0
M  V30 26 C 15.5884 2.2499 0.0 0
M  V30 27 Cl 16.8874 4.4999 0.0 0
M  V30 28 O 9.0932 -2.9999 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@ONlVmhTZVPH``HXbGHbJHrbAhaZHrJJJIPjIQQSJZYSMIQRsaPjZBHh`jbIhfjfi`@@@ !Bb@I~@Hb}upJH?Gx?bOsWoWx@bKwW?Hc|upJH@m^}_`BHoWx@u{u~@M\Bb@KW@h`BupKW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03534

>  <Molecule Name 2>
BTM03534

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-10(26)19(29)20(15(7)16-17(27)8(24)4-9(25)18(16)28)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ZQYSFAIZWSJWEU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03534

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 6.0 0.0 0
M  V30 2 C 14.2894 4.5 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 11.6913 4.5 0.0 0
M  V30 8 C 12.9903 2.25 0.0 0
M  V30 9 Cl 16.8874 1.5 0.0 0
M  V30 10 C 14.2894 1.5 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 Cl 11.6913 1.4999 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.25 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 11.6913 -3.0 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 11.6913 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 9.0932 -7.4999 0.0 0
M  V30 39 O 11.6913 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbrH|BHh`jHrJJJZJHqPqHzIQSYIQRsbPIJBH`JHbjifjfi`@@@ !BupI~@M]}bOsW?Gx?u?q~@M]}uwvHo]^}upI~Ox`B_c?WoXb}bKvHoX`BbKu~@H`Bu?rH?Gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03535

>  <Molecule Name 2>
BTM03535

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-9(25)18(28)19(29)15(7)16-17(27)8(24)4-10(26)20(16)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
OWZHZJSHKLDOCY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03535

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 4.4999 0.0 0
M  V30 2 C 14.2894 5.9999 0.0 0
M  V30 3 C 15.5884 6.7499 0.0 0
M  V30 4 C 12.9903 6.7499 0.0 0
M  V30 5 Cl 16.8874 5.9999 0.0 0
M  V30 6 C 15.5884 8.2499 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Cl 16.8874 8.9999 0.0 0
M  V30 10 C 14.2894 8.9999 0.0 0
M  V30 11 C 10.3923 6.7499 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 Cl 11.6913 8.9999 0.0 0
M  V30 14 Cl 10.3923 8.25 0.0 0
M  V30 15 C 9.0932 6.0 0.0 0
M  V30 16 Cl 12.9903 3.7499 0.0 0
M  V30 17 C 10.3923 3.7499 0.0 0
M  V30 18 Cl 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbrH|bHhcHHrJJJZJHqPsEJIQSYIQRsbPIJBH`JHbjifjfi`@@@ !B?H`@_gvH?M_|bC}~?H`@_gvH_Xb}u{vH@h`?_`KWOwz}bKwWo]\?_kwWOw{|u{wW@Gz}u?sWOwxBu{wWo]\?_c}~?M^}bKwW@m\?_`

>  <Molecule Name>
BTM03536

>  <Molecule Name 2>
BTM03536

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-8(24)18(27)20(29)15(7)16-17(26)9(25)4-12(19(16)28)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QIXKPMJGQLGLCG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03536

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 Cl 8.6602 4.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 8.6602 2.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PHabHDbCHbrH|bH`cJHjbLbbbbbeTTLrVtRbfrRbegD`RTAQCUUUUTsUSTp`@@ !B_c~H_]]}_c~H?M_|_c~H_]]}_`BH_Wx?u?rH@gx?bOq~@Ha}bGvH?Hc|_`BH?M_|bGwW_Wx@_c~H?H`BbGu~@Hc|upJH@gx@bGu~Oxc|

>  <Molecule Name>
BTM03537

>  <Molecule Name 2>
BTM03537

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-6-3-7(24)15(26)12(14(6)25)13-16(27)18(29)19(30)20(17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,16,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
KQADCQUANPAJND-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(C(=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.1553

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03537

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H

>  <Precursor_InChIKey>
LJQOBQLZTUSEJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.9422 -0.6594 0.0 0
M  V30 2 C 15.2731 0.0837 0.0 0
M  V30 3 O 15.5821 1.0347 0.0 0
M  V30 4 C 14.2949 -0.1241 0.0 0
M  V30 5 O 13.6258 0.6189 0.0 0
M  V30 6 C 13.9859 -1.0752 0.0 0
M  V30 7 C 12.6477 0.411 0.0 0
M  V30 8 O 14.6551 -1.8183 0.0 0
M  V30 9 C 13.0078 -1.2831 0.0 0
M  V30 10 O 11.9785 1.1542 0.0 0
M  V30 11 C 12.3386 -0.5399 0.0 0
M  V30 12 O 12.6988 -2.2341 0.0 0
M  V30 13 C 11.0004 0.9462 0.0 0 CFG=2
M  V30 14 O 11.3605 -0.7479 0.0 0
M  V30 15 C 10.6914 -0.0047 0.0 0
M  V30 16 C 10.3313 1.6894 0.0 0
M  V30 17 C 9.7132 -0.2126 0.0 0
M  V30 18 C 9.3531 1.4815 0.0 0
M  V30 19 C 9.4042 -1.1637 0.0 0
M  V30 20 C 9.0441 0.5304 0.0 0 CFG=2
M  V30 21 C 8.4261 -1.3716 0.0 0
M  V30 22 C 8.0659 0.3225 0.0 0 CFG=2
M  V30 23 C 8.375 1.2736 0.0 0
M  V30 24 C 7.7569 -0.6284 0.0 0 CFG=2
M  V30 25 C 7.3968 1.0657 0.0 0
M  V30 26 C 6.7788 -0.8364 0.0 0 CFG=1
M  V30 27 C 6.4187 0.8577 0.0 0
M  V30 28 C 6.1096 -0.0932 0.0 0 CFG=2
M  V30 29 C 6.2788 -1.7024 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 31 C 5.3665 0.5758 0.0 0
M  V30 32 C 5.3006 -1.4945 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0 CFG=1
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 4.3301 1.0 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0 CFG=2
M  V30 38 C 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 C 0.866 -2.0 0.0 0
M  V30 41 C 2.598 -1.9999 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 33 30
M  V30 33 1 33 34
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 37 36 CFG=3
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 9 11
M  V30 43 1 18 20
M  V30 44 1 22 24
M  V30 45 1 27 28
M  V30 46 1 30 32 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 20 22 24 26 28 30 33 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPN@@@DBNIMKLbfbTTrVfRfTRrTtRLVTTPbdVUWRvuwsUUUUUMUUUUUUUUUHXleTneMMe\`XR`@ !Besu~Wy\B_d@WOU_|oe}W@gy@EsvWoY\BepIWOWx@YpIWPi\}_`CW@i]B?dA~@Gz`YtKW?Gz`KzToFcG@psaedN}fmHQedN}fYYCsv~}fmHSoY`

>  <Molecule Name>
BTM03538

>  <Molecule Name 2>
BTM03538

>  <InChI>
InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(14-16-34(22,5)27(24)15-17-35(25,26)6)41-33-30(38)28(36)29(37)31(42-33)32(39)40/h10,19-21,23-31,33,36-38H,7-9,11-18H2,1-6H3,(H,39,40)/t20-,21-,23+,24+,25-,26+,27+,28?,29?,30?,31?,33?,34+,35-/m1/s1

>  <InChiKey>
REARGUUVUPUXPW-GOLWKSSTSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OC5OC(C(C(C5O)O)O)C(O)=O)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H58O7

>  <Major_Isotope_Mass>
590.418254

>  <ALogP>
-0.3447

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03538

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZJWDPNRJALLNS-VJSFXXLFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C

>  <Precursor_InChI>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <Precursor_InChIKey>
KZJWDPNRJALLNS-VJSFXXLFSA-N

>  <Precursor_Major_Isotope_Mass>
414.3861

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.6477 0.411 0.0 0
M  V30 2 O 11.9045 -0.258 0.0 0
M  V30 3 O 13.3908 1.0801 0.0 0
M  V30 4 O 11.9785 1.1542 0.0 0
M  V30 5 O 13.3168 -0.332 0.0 0
M  V30 6 C 11.0004 0.9462 0.0 0 CFG=2
M  V30 7 C 10.6914 -0.0047 0.0 0
M  V30 8 C 10.3313 1.6894 0.0 0
M  V30 9 C 9.7132 -0.2126 0.0 0
M  V30 10 C 9.3531 1.4815 0.0 0
M  V30 11 C 9.4042 -1.1637 0.0 0
M  V30 12 C 9.0441 0.5304 0.0 0 CFG=2
M  V30 13 C 8.4261 -1.3716 0.0 0
M  V30 14 C 8.0659 0.3225 0.0 0 CFG=2
M  V30 15 C 8.375 1.2736 0.0 0
M  V30 16 C 7.7569 -0.6284 0.0 0 CFG=2
M  V30 17 C 7.3968 1.0657 0.0 0
M  V30 18 C 6.7788 -0.8364 0.0 0 CFG=1
M  V30 19 C 6.4187 0.8577 0.0 0
M  V30 20 C 6.1096 -0.0932 0.0 0 CFG=2
M  V30 21 C 6.2788 -1.7024 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 23 C 5.3665 0.5758 0.0 0
M  V30 24 C 5.3006 -1.4945 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0 CFG=1
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 4.3301 1.0 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0 CFG=2
M  V30 30 C 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 -2.0 0.0 0
M  V30 33 C 2.598 -1.9999 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 29 28 CFG=3
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 10 12
M  V30 35 1 14 16
M  V30 36 1 19 20
M  V30 37 1 22 24 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 12 14 16 18 20 22 25 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPBH@HDLB@@cIIChdieDleMDcEeEEIiYxeeUtmUTuUUUUUUUURTKQVKqQSIUHZGH@ !BeT|_Egy@rCvW@e\}_`Ag@e]Besu~@M\BetK~PGx@_jAgPm\B_j@oiR|ZL\CCNFVP{vZtaFVP{vYedOO[{vZtaN}f

>  <Molecule Name>
BTM03539

>  <Molecule Name 2>
BTM03539

>  <InChI>
InChI=1S/C29H50O4S/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27H,7-9,11-18H2,1-6H3,(H,30,31,32)/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <InChiKey>
IPVNPUHVCZJVOI-VJSFXXLFSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H50O4S

>  <Major_Isotope_Mass>
494.342981

>  <ALogP>
1.2512

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03539

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZJWDPNRJALLNS-VJSFXXLFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C

>  <Precursor_InChI>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

>  <Precursor_InChIKey>
KZJWDPNRJALLNS-VJSFXXLFSA-N

>  <Precursor_Major_Isotope_Mass>
414.3861

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -4.538 -2.9781 0.0 0
M  V30 21 C -5.9392 -2.1691 0.0 0
M  V30 22 C -5.5325 -3.0826 0.0 0
M  V30 23 C -6.9338 -2.0646 0.0 0
M  V30 24 C -6.1203 -3.8916 0.0 0
M  V30 25 C -7.5216 -2.8736 0.0 0
M  V30 26 C -7.1148 -3.7871 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 2 21 22
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fewAp@@HIrVkIMrsZ}kZjbUEIZcfuUUU@AT@P@@@ !BiQ|Tn}~Yj?`e{{|YyKo_VRoxI^|eG}~Ywydk~JT_wqg_FZT_itq?_j]SJ{o_Im|fj{l

>  <Molecule Name>
BTM03540

>  <Molecule Name 2>
BTM03540

>  <InChI>
InChI=1S/C19H18O7/c20-14-15(21)17(18(23)24)26-19(16(14)22)25-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-17,19-22H,7H2,(H,23,24)

>  <InChiKey>
ZLFOGQYAGDVXGP-UHFFFAOYSA-N

>  <SMILES>
C=12C3=C(CC1C=C(C=C2)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O7

>  <Major_Isotope_Mass>
358.105253

>  <ALogP>
1.4234

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03540

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDOIAPGLORMKTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C3=C(CC1C=C(C=C2)O)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2

>  <Precursor_InChIKey>
ZDOIAPGLORMKTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 1.5 0.0 0
M  V30 2 C 33.775 2.25 0.0 0
M  V30 3 O 33.775 3.75 0.0 0
M  V30 4 C 32.476 1.5 0.0 0
M  V30 5 O 31.1769 2.25 0.0 0
M  V30 6 C 32.476 0.0 0.0 0
M  V30 7 C 29.8779 1.5 0.0 0
M  V30 8 O 33.775 -0.75 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 O 28.5788 2.25 0.0 0
M  V30 11 C 29.8779 0.0 0.0 0
M  V30 12 O 31.1769 -2.25 0.0 0
M  V30 13 C 27.2798 1.5 0.0 0 CFG=1
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 25.9808 2.25 0.0 0
M  V30 16 C 27.2798 0.0 0.0 0
M  V30 17 C 24.6817 1.5 0.0 0
M  V30 18 C 25.9808 -0.75 0.0 0
M  V30 19 C 24.6817 0.0 0.0 0 CFG=1
M  V30 20 C 23.3827 2.25 0.0 0
M  V30 21 C 25.2308 -2.049 0.0 0
M  V30 22 C 26.7308 -2.049 0.0 0
M  V30 23 C 23.3827 -0.75 0.0 0
M  V30 24 C 22.0836 0.0 0.0 0
M  V30 25 C 20.7846 -0.75 0.0 0
M  V30 26 C 19.4856 0.0 0.0 0
M  V30 27 C 20.7846 -2.25 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8875 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 15.5884 -2.25 0.0 0
M  V30 33 C 12.9904 -0.75 0.0 0
M  V30 34 C 11.6913 0.0 0.0 0
M  V30 35 C 10.3923 -0.75 0.0 0
M  V30 36 C 9.0932 0.0 0.0 0
M  V30 37 C 7.7942 -0.75 0.0 0
M  V30 38 C 9.0932 1.5 0.0 0
M  V30 39 C 6.4952 0.0 0.0 0
M  V30 40 C 5.1961 -0.75 0.0 0
M  V30 41 C 3.8971 0.0 0.0 0
M  V30 42 C 2.598 -0.75 0.0 0
M  V30 43 C 3.8971 1.5 0.0 0
M  V30 44 C 1.299 0.0 0.0 0
M  V30 45 C 0.0 -0.75 0.0 0
M  V30 46 C -1.299 0.0 0.0 0
M  V30 47 C 0.0 -2.25 0.0 0
M  V30 48 C -2.598 -0.75 0.0 0
M  V30 49 C -1.299 1.5 0.0 0
M  V30 50 C -1.299 -3.0 0.0 0
M  V30 51 C 0.7499 -3.549 0.0 0
M  V30 52 C 1.4999 -2.2499 0.0 0
M  V30 53 C -2.598 -2.25 0.0 0 CFG=2
M  V30 54 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=1
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 44 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 53 48
M  V30 53 1 53 54 CFG=3
M  V30 54 1 9 11
M  V30 55 1 18 19
M  V30 56 1 50 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 19 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efqpA@@@DBNIMKJ|bfbTTrVfRbbjTVRbrRbrTVTTTbXbdRTY[UUUUSUTsSMLtsSMUUUXFQJEjQjFmjzAdZfyeX !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dCH@oy_rKwHo_y_R@Kt^wN{rKuH@lb}R@K~W|b}R@KHoT`B?e?HoT`BrKuH@lb}odAH@lb}R@KHo[y@R@KHo_y_R@KHoU\}rKvs^GSxr@KHoP

>  <Molecule Name>
BTM03541

>  <Molecule Name 2>
BTM03541

>  <InChI>
InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(47)27-45(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-46(38,9)10)53-44-41(50)39(48)40(49)42(54-44)43(51)52/h11-24,26,35-36,38-42,44,47-50H,25,27-28H2,1-10H3,(H,51,52)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,38+,39?,40?,41?,42?,44?/m1/s1

>  <InChiKey>
UYAZLUQVXWDEER-ONUVGXMRSA-N

>  <SMILES>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OC3OC(C(O)=O)C(C(C3O)O)O)C)\C)\C)/C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H64O8

>  <Major_Isotope_Mass>
744.460119

>  <ALogP>
6.9766

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03541

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_SMILE>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

>  <Precursor_InChIKey>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 1.5 0.0 0
M  V30 2 C 33.775 2.25 0.0 0
M  V30 3 O 33.775 3.75 0.0 0
M  V30 4 C 32.476 1.5 0.0 0
M  V30 5 O 31.1769 2.25 0.0 0
M  V30 6 C 32.476 0.0 0.0 0
M  V30 7 C 29.8779 1.5 0.0 0
M  V30 8 O 33.775 -0.75 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 O 28.5788 2.25 0.0 0
M  V30 11 C 29.8779 0.0 0.0 0
M  V30 12 O 31.1769 -2.25 0.0 0
M  V30 13 C 27.2798 1.5 0.0 0 CFG=2
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 25.9808 2.25 0.0 0
M  V30 16 C 27.2798 0.0 0.0 0
M  V30 17 C 24.6817 1.5 0.0 0
M  V30 18 C 25.9808 -0.75 0.0 0
M  V30 19 C 24.6817 0.0 0.0 0
M  V30 20 C 23.3827 2.25 0.0 0
M  V30 21 C 25.2308 -2.049 0.0 0
M  V30 22 C 26.7308 -2.049 0.0 0
M  V30 23 C 23.3827 -0.75 0.0 0
M  V30 24 C 22.0836 0.0 0.0 0
M  V30 25 C 20.7846 -0.75 0.0 0
M  V30 26 C 19.4856 0.0 0.0 0
M  V30 27 C 20.7846 -2.25 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8875 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 15.5884 -2.25 0.0 0
M  V30 33 C 12.9904 -0.75 0.0 0
M  V30 34 C 11.6913 0.0 0.0 0
M  V30 35 C 10.3923 -0.75 0.0 0
M  V30 36 C 9.0932 0.0 0.0 0
M  V30 37 C 7.7942 -0.75 0.0 0
M  V30 38 C 9.0932 1.5 0.0 0
M  V30 39 C 6.4952 0.0 0.0 0
M  V30 40 C 5.1961 -0.75 0.0 0
M  V30 41 C 3.8971 0.0 0.0 0
M  V30 42 C 2.598 -0.75 0.0 0
M  V30 43 C 3.8971 1.5 0.0 0
M  V30 44 C 1.299 0.0 0.0 0
M  V30 45 C 0.0 -0.75 0.0 0 CFG=1
M  V30 46 C -1.299 0.0 0.0 0
M  V30 47 C 0.0 -2.25 0.0 0
M  V30 48 C -2.598 -0.75 0.0 0
M  V30 49 C -1.299 1.5 0.0 0
M  V30 50 C -1.299 -3.0 0.0 0
M  V30 51 C 0.7499 -3.549 0.0 0
M  V30 52 C 1.4999 -2.2499 0.0 0
M  V30 53 C -2.598 -2.25 0.0 0 CFG=1
M  V30 54 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 45 44 CFG=3
M  V30 45 1 45 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 53 48
M  V30 53 1 53 54 CFG=1
M  V30 54 1 9 11
M  V30 55 1 18 19
M  V30 56 1 50 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 45 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efqpA@@@DBNIMKJ|bfbTTrVfRbbjTVRbrRbrTVTTTbXbdRTY[UUUUUMTsSMLtsSTuUUXFHvErQjFmjzAdZfyeX !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dCH@oy_rKwHo_y_R@Kt^wN{rKuH@lb}R@K~W|b}R@KHoT`B?e?HoT`BrKuH@lb}odAH@lb}R@KHo[y@R@KHo_y_R@KHoU\}rKvs^GSxr@KHoP

>  <Molecule Name>
BTM03542

>  <Molecule Name 2>
BTM03542

>  <InChI>
InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(47)27-45(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-46(38,9)10)53-44-41(50)39(48)40(49)42(54-44)43(51)52/h11-25,35-37,39-42,44,47-50H,26-28H2,1-10H3,(H,51,52)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-,39?,40?,41?,42?,44?/m0/s1

>  <InChiKey>
WOMKAFGWWCBLCV-UBJCBMAPSA-N

>  <SMILES>
C1(=C(C[C@H](CC1(C)C)OC2OC(C(O)=O)C(C(C2O)O)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]3C(=C[C@@H](CC3(C)C)O)C)\C)\C)/C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H64O8

>  <Major_Isotope_Mass>
744.460119

>  <ALogP>
6.9766

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03542

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_SMILE>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

>  <Precursor_InChIKey>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8779 1.5 0.0 0
M  V30 2 O 29.1279 0.2009 0.0 0
M  V30 3 O 30.6279 2.799 0.0 0
M  V30 4 O 28.5788 2.25 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 1.5 0.0 0 CFG=1
M  V30 7 C 25.9808 2.25 0.0 0
M  V30 8 C 27.2798 0.0 0.0 0
M  V30 9 C 24.6817 1.5 0.0 0
M  V30 10 C 25.9808 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0 CFG=1
M  V30 12 C 23.3827 2.25 0.0 0
M  V30 13 C 25.2308 -2.049 0.0 0
M  V30 14 C 26.7308 -2.049 0.0 0
M  V30 15 C 23.3827 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4856 0.0 0.0 0
M  V30 19 C 20.7846 -2.25 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 -2.25 0.0 0
M  V30 25 C 12.9904 -0.75 0.0 0
M  V30 26 C 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 C 9.0932 0.0 0.0 0
M  V30 29 C 7.7942 -0.75 0.0 0
M  V30 30 C 9.0932 1.5 0.0 0
M  V30 31 C 6.4952 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 3.8971 1.5 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 38 C -1.299 0.0 0.0 0
M  V30 39 C 0.0 -2.25 0.0 0
M  V30 40 C -2.598 -0.75 0.0 0
M  V30 41 C -1.299 1.5 0.0 0
M  V30 42 C -1.299 -3.0 0.0 0
M  V30 43 C 0.7499 -3.549 0.0 0
M  V30 44 C 1.4999 -2.2499 0.0 0
M  V30 45 C -2.598 -2.25 0.0 0 CFG=2
M  V30 46 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15 CFG=1
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 39 44
M  V30 44 1 45 40
M  V30 45 1 45 46 CFG=3
M  V30 46 1 10 11
M  V30 47 1 42 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 11 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PJH@HDLBKP@cIIChdhhjeEdhldhleEeEEHgHiJZmUMUSMLtsSMLuUUVEDTajd\`kJjaiZnoiF@ !BmGms^xc|upJHoT`B_c~HoTb}_c~H?KQ{|wnH_Xc|bGvH?Gx?bGvH@ha}b@I~Oxa}b@JH_Xc|bGu~@Hc|bGvH?Ha}_`BH@ha}_c~H@hb}uwuHo_MxmGaH@hb}

>  <Molecule Name>
BTM03543

>  <Molecule Name 2>
BTM03543

>  <InChI>
InChI=1S/C40H56O5S/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)45-46(42,43)44/h11-24,26,35-36,38,41H,25,27-28H2,1-10H3,(H,42,43,44)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,38+/m1/s1

>  <InChiKey>
LIFDPBBBCSGIIH-YXIUZYLBSA-N

>  <SMILES>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)OS(O)(=O)=O)C)\C)\C)/C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H56O5S

>  <Major_Isotope_Mass>
648.384846

>  <ALogP>
8.5725

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03543

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_SMILE>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

>  <Precursor_InChIKey>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8779 1.5 0.0 0
M  V30 2 O 29.1279 0.2009 0.0 0
M  V30 3 O 30.6279 2.799 0.0 0
M  V30 4 O 28.5788 2.25 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 1.5 0.0 0 CFG=2
M  V30 7 C 25.9808 2.25 0.0 0
M  V30 8 C 27.2798 0.0 0.0 0
M  V30 9 C 24.6817 1.5 0.0 0
M  V30 10 C 25.9808 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 C 23.3827 2.25 0.0 0
M  V30 13 C 25.2308 -2.049 0.0 0
M  V30 14 C 26.7308 -2.049 0.0 0
M  V30 15 C 23.3827 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4856 0.0 0.0 0
M  V30 19 C 20.7846 -2.25 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 -2.25 0.0 0
M  V30 25 C 12.9904 -0.75 0.0 0
M  V30 26 C 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 C 9.0932 0.0 0.0 0
M  V30 29 C 7.7942 -0.75 0.0 0
M  V30 30 C 9.0932 1.5 0.0 0
M  V30 31 C 6.4952 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 3.8971 1.5 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0 CFG=1
M  V30 38 C -1.299 0.0 0.0 0
M  V30 39 C 0.0 -2.25 0.0 0
M  V30 40 C -2.598 -0.75 0.0 0
M  V30 41 C -1.299 1.5 0.0 0
M  V30 42 C -1.299 -3.0 0.0 0
M  V30 43 C 0.7499 -3.549 0.0 0
M  V30 44 C 1.4999 -2.2499 0.0 0
M  V30 45 C -2.598 -2.25 0.0 0 CFG=1
M  V30 46 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 37 36 CFG=3
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 39 44
M  V30 44 1 45 40
M  V30 45 1 45 46 CFG=1
M  V30 46 1 10 11
M  V30 47 1 42 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 37 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PJH@HDLBKP@cIIChdhhjeEdhldhleEeEEHgHiJZmUTuSMLtsSMMSUUVEBIald\`kJjaiZnoiF@ !B|wat^M]}bKwW@e^}_`CW@e\B_`CW__MxmGcW?M^}u?sWoWx@u?sWo]_|u{u~@M_|u{wW?M^}u?q~O}^}u?sWo]_|_c?Wo]_|_`CWo]_|bOqW@kQ{|wmWo]\B

>  <Molecule Name>
BTM03544

>  <Molecule Name 2>
BTM03544

>  <InChI>
InChI=1S/C40H56O5S/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)45-46(42,43)44/h11-25,35-37,41H,26-28H2,1-10H3,(H,42,43,44)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

>  <InChiKey>
GPRHDBOBYAMMGD-RGZFRNHPSA-N

>  <SMILES>
C1(=C(C[C@H](CC1(C)C)OS(O)(=O)=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H56O5S

>  <Major_Isotope_Mass>
648.384846

>  <ALogP>
8.5725

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03544

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_SMILE>
C1(=C(C[C@H](CC1(C)C)O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C)/C)/C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

>  <Precursor_InChIKey>
KBPHJBAIARWVSC-RGZFRNHPSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.6924 2.265 0.0 0
M  V30 2 C 15.6924 3.775 0.0 0
M  V30 3 C 17.0001 4.53 0.0 0
M  V30 4 C 14.3847 4.53 0.0 0
M  V30 5 Br 18.3078 3.775 0.0 0
M  V30 6 C 17.0001 6.04 0.0 0
M  V30 7 O 13.077 3.775 0.0 0
M  V30 8 C 14.3847 6.04 0.0 0
M  V30 9 Br 18.3078 6.795 0.0 0
M  V30 10 C 15.6924 6.795 0.0 0
M  V30 11 C 11.7693 4.53 0.0 0
M  V30 12 Br 13.4378 6.906 0.0 0
M  V30 13 C 10.4616 3.775 0.0 0
M  V30 14 C 11.7693 6.04 0.0 0
M  V30 15 S 10.4616 2.265 0.0 0
M  V30 16 C 9.1539 4.53 0.0 0
M  V30 17 Br 12.8966 6.7395 0.0 0
M  V30 18 C 10.4616 6.795 0.0 0
M  V30 19 C 9.1539 1.51 0.0 0
M  V30 20 Br 7.8462 3.775 0.0 0
M  V30 21 C 9.1539 6.04 0.0 0
M  V30 22 C 9.1539 0.0 0.0 0
M  V30 23 Br 7.8462 6.795 0.0 0
M  V30 24 N 10.4616 -0.755 0.0 0
M  V30 25 C 7.8462 -0.755 0.0 0
M  V30 26 C 10.4616 -2.265 0.0 0
M  V30 27 O 7.8462 -2.265 0.0 0
M  V30 28 N 6.5385 0.0 0.0 0
M  V30 29 O 11.7693 -3.02 0.0 0
M  V30 30 C 9.1539 -3.02 0.0 0
M  V30 31 C 5.2308 -0.755 0.0 0
M  V30 32 C 9.1539 -4.53 0.0 0
M  V30 33 C 5.2308 -2.265 0.0 0
M  V30 34 C 7.8462 -5.285 0.0 0
M  V30 35 O 3.9231 -3.02 0.0 0
M  V30 36 O 6.5385 -3.02 0.0 0
M  V30 37 N 6.5385 -4.53 0.0 0
M  V30 38 C 7.8462 -6.795 0.0 0
M  V30 39 O 9.1539 -7.55 0.0 0
M  V30 40 O 6.5385 -7.55 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQpHBqLlQkDrJJJZIFZJIPySJJ[IJJV\RQEPQDTDQQUSMUMS@@@@ !BiPMS_nhCiSre@pA~iPMS_nhCz`Oj@tq~iPOjONhCTw{j@tq~SGze@~h|z`ML_jT|z`MS_nh|iPML_dq~z`OjODq~iSqL_nh|z`Ne@tq~

>  <Molecule Name>
BTM03545

>  <Molecule Name 2>
BTM03545

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)18(17(29)15(7)27)39-19-10(26)4-8(24)16(28)20(19)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
SOIAEBHAPSLGLT-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03545

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.4761 3.7402 0.0 0
M  V30 2 C 6.5434 4.5334 0.0 0
M  V30 3 C 5.2347 3.7778 0.0 0
M  V30 4 C 6.5434 6.0445 0.0 0
M  V30 5 Br 5.2347 2.2667 0.0 0
M  V30 6 C 3.926 4.5334 0.0 0
M  V30 7 O 7.8521 6.8001 0.0 0
M  V30 8 C 5.2347 6.8001 0.0 0
M  V30 9 Br 2.6173 3.7778 0.0 0
M  V30 10 C 3.926 6.0445 0.0 0
M  V30 11 C 9.1607 6.0445 0.0 0
M  V30 12 Br 5.2347 8.3112 0.0 0
M  V30 13 C 9.1607 4.5334 0.0 0
M  V30 14 C 10.4694 6.8001 0.0 0
M  V30 15 Br 8.04 3.7966 0.0 0
M  V30 16 C 10.4694 3.7778 0.0 0
M  V30 17 Br 10.4694 8.3112 0.0 0
M  V30 18 C 11.7781 6.0445 0.0 0
M  V30 19 S 10.4694 2.2667 0.0 0
M  V30 20 C 11.7781 4.5334 0.0 0
M  V30 21 C 9.1607 1.5111 0.0 0
M  V30 22 Br 13.0868 3.7778 0.0 0
M  V30 23 C 9.1607 0.0 0.0 0
M  V30 24 N 7.8521 -0.7555 0.0 0
M  V30 25 C 10.4694 -0.7555 0.0 0
M  V30 26 C 6.5434 0.0 0.0 0
M  V30 27 O 10.4694 -2.2667 0.0 0
M  V30 28 N 11.7781 0.0 0.0 0
M  V30 29 O 6.5434 1.5111 0.0 0
M  V30 30 C 5.2347 -0.7555 0.0 0
M  V30 31 C 13.0868 -0.7555 0.0 0
M  V30 32 C 3.926 0.0 0.0 0
M  V30 33 C 14.3955 0.0 0.0 0
M  V30 34 C 2.6173 -0.7555 0.0 0
M  V30 35 O 15.7042 -0.7555 0.0 0
M  V30 36 O 14.3955 1.5111 0.0 0
M  V30 37 N 2.6173 -2.2667 0.0 0
M  V30 38 C 1.3086 0.0 0.0 0
M  V30 39 O 1.3086 1.5111 0.0 0
M  V30 40 O 0.0 -0.7555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBqD`bkDrJJJZIFZJZEKQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !B_fmSuTsUTxi~ZpAl_fmSuTsUSMULuTrJ_fm~YDsUT}ULuTrJ_fmLuTsUSHiLuWydSHiSbdrJ_fQLuWydSHiLbdsUSMU~YGykSHi~YDsU

>  <Molecule Name>
BTM03546

>  <Molecule Name 2>
BTM03546

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)18(16(28)15(7)27)39-19-9(25)4-10(26)20(17(19)29)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NFULAOISPAVSPZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03546

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.4722 11.3365 0.0 0
M  V30 2 C 9.1632 10.5807 0.0 0
M  V30 3 C 7.8541 11.3365 0.0 0
M  V30 4 C 9.1632 9.0692 0.0 0
M  V30 5 Br 7.8541 12.848 0.0 0
M  V30 6 C 6.5451 10.5807 0.0 0
M  V30 7 O 10.4722 8.3134 0.0 0
M  V30 8 C 7.8541 8.3134 0.0 0
M  V30 9 Br 5.2361 11.3365 0.0 0
M  V30 10 C 6.5451 9.0692 0.0 0
M  V30 11 C 10.4722 6.8019 0.0 0
M  V30 12 Br 7.6667 7.13 0.0 0
M  V30 13 C 9.1632 6.0461 0.0 0
M  V30 14 C 11.7812 6.0461 0.0 0
M  V30 15 Br 7.9479 6.6378 0.0 0
M  V30 16 C 9.1632 4.5346 0.0 0
M  V30 17 Br 13.0903 6.8019 0.0 0
M  V30 18 C 11.7812 4.5346 0.0 0
M  V30 19 Br 7.8541 3.7788 0.0 0
M  V30 20 C 10.4722 3.7788 0.0 0
M  V30 21 S 10.4722 2.2673 0.0 0
M  V30 22 C 9.1632 1.5115 0.0 0
M  V30 23 C 9.1632 0.0 0.0 0
M  V30 24 N 7.8541 -0.7557 0.0 0
M  V30 25 C 10.4722 -0.7557 0.0 0
M  V30 26 C 6.5451 0.0 0.0 0
M  V30 27 O 10.4722 -2.2673 0.0 0
M  V30 28 N 11.7812 0.0 0.0 0
M  V30 29 O 6.5451 1.5115 0.0 0
M  V30 30 C 5.2361 -0.7557 0.0 0
M  V30 31 C 13.0903 -0.7557 0.0 0
M  V30 32 C 3.927 0.0 0.0 0
M  V30 33 C 14.3993 0.0 0.0 0
M  V30 34 C 2.618 -0.7557 0.0 0
M  V30 35 O 15.7083 -0.7557 0.0 0
M  V30 36 O 14.3993 1.5115 0.0 0
M  V30 37 N 2.618 -2.2673 0.0 0
M  V30 38 C 1.309 0.0 0.0 0
M  V30 39 O 1.309 1.5115 0.0 0
M  V30 40 O 0.0 -0.7557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBqDlPhHrJJJZIFZJZUIQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !B_bPLbcNJCMU~ICOU_bPLbcNJ_rpsbcOU_bQ~FsNJCHhsbcOU_bPsbcOULxhsuWxdLxhLbcNJ_bPsuWxdLxhsbcOUL}U~IGx[Lxi~ICOU

>  <Molecule Name>
BTM03547

>  <Molecule Name 2>
BTM03547

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)19(17(28)15(7)26)39-20-9(25)4-12(16(27)18(20)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WZHULLFZUNUHHH-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03547

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.2332 2.266 0.0 0
M  V30 2 C 5.2332 3.7767 0.0 0
M  V30 3 C 3.9249 4.5321 0.0 0
M  V30 4 C 6.5415 4.5321 0.0 0
M  V30 5 Br 2.6166 3.7767 0.0 0
M  V30 6 C 3.9249 6.0428 0.0 0
M  V30 7 O 7.8498 3.7767 0.0 0
M  V30 8 C 6.5415 6.0428 0.0 0
M  V30 9 Br 2.6166 6.7981 0.0 0
M  V30 10 C 5.2332 6.7981 0.0 0
M  V30 11 C 9.1581 4.5321 0.0 0
M  V30 12 Br 7.4786 6.8677 0.0 0
M  V30 13 C 9.1581 6.0428 0.0 0
M  V30 14 C 10.4664 3.7767 0.0 0
M  V30 15 Br 8.0354 6.7633 0.0 0
M  V30 16 C 10.4664 6.7981 0.0 0
M  V30 17 S 10.4664 2.266 0.0 0
M  V30 18 C 11.7747 4.5321 0.0 0
M  V30 19 Br 10.4664 8.3088 0.0 0
M  V30 20 C 11.7747 6.0428 0.0 0
M  V30 21 C 9.1581 1.5107 0.0 0
M  V30 22 Br 13.083 6.7981 0.0 0
M  V30 23 C 9.1581 0.0 0.0 0
M  V30 24 N 7.8498 -0.7553 0.0 0
M  V30 25 C 10.4664 -0.7553 0.0 0
M  V30 26 C 7.8498 -2.266 0.0 0
M  V30 27 O 10.4664 -2.266 0.0 0
M  V30 28 N 11.7747 0.0 0.0 0
M  V30 29 O 6.5415 -3.0214 0.0 0
M  V30 30 C 9.1581 -3.0214 0.0 0
M  V30 31 C 13.083 -0.7553 0.0 0
M  V30 32 C 9.1581 -4.5321 0.0 0
M  V30 33 C 14.3913 0.0 0.0 0
M  V30 34 C 10.4664 -5.2874 0.0 0
M  V30 35 O 15.6997 -0.7553 0.0 0
M  V30 36 O 14.3913 1.5107 0.0 0
M  V30 37 N 11.7747 -4.5321 0.0 0
M  V30 38 C 10.4664 -6.7981 0.0 0
M  V30 39 O 9.1581 -7.5535 0.0 0
M  V30 40 O 11.7747 -7.5535 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBBDlRkDrJJJZIFZJZHkQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !BTxkSuWyd_fmSb`AlTxiSuWyd_fQ~YENJSHiSuWydSMU~YENJSHiLbgydSMULbgykSMUSuTsU_fmLbgykSMULuTrJSHi~ZwydSMU~ZtrJ

>  <Molecule Name>
BTM03548

>  <Molecule Name 2>
BTM03548

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)19(17(28)15(7)26)39-20-12(4-8(24)16(27)18(20)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
BACZQKCRQJHSCF-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03548

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.4748 3.7395 0.0 0
M  V30 2 C 6.5422 4.5326 0.0 0
M  V30 3 C 5.2338 3.7771 0.0 0
M  V30 4 C 6.5422 6.0434 0.0 0
M  V30 5 Br 5.2338 2.2663 0.0 0
M  V30 6 C 3.9253 4.5326 0.0 0
M  V30 7 O 7.8507 6.7989 0.0 0
M  V30 8 C 5.2338 6.7989 0.0 0
M  V30 9 Br 2.6169 3.7771 0.0 0
M  V30 10 C 3.9253 6.0434 0.0 0
M  V30 11 C 9.1591 6.0434 0.0 0
M  V30 12 Br 5.2338 8.3097 0.0 0
M  V30 13 C 9.1591 4.5326 0.0 0
M  V30 14 C 10.4676 6.7989 0.0 0
M  V30 15 Br 8.0386 3.7959 0.0 0
M  V30 16 C 10.4676 3.7771 0.0 0
M  V30 17 Br 10.4676 8.3097 0.0 0
M  V30 18 C 11.776 6.0434 0.0 0
M  V30 19 S 10.4676 2.2663 0.0 0
M  V30 20 C 11.776 4.5326 0.0 0
M  V30 21 Br 13.0845 6.7989 0.0 0
M  V30 22 C 9.1591 1.5108 0.0 0
M  V30 23 Br 13.0845 3.7771 0.0 0
M  V30 24 C 9.1591 0.0 0.0 0
M  V30 25 N 7.8507 -0.7554 0.0 0
M  V30 26 C 10.4676 -0.7554 0.0 0
M  V30 27 C 6.5422 0.0 0.0 0
M  V30 28 O 10.4676 -2.2663 0.0 0
M  V30 29 N 11.776 0.0 0.0 0
M  V30 30 O 6.5422 1.5108 0.0 0
M  V30 31 C 5.2338 -0.7554 0.0 0
M  V30 32 C 13.0845 -0.7554 0.0 0
M  V30 33 C 3.9253 0.0 0.0 0
M  V30 34 C 14.3929 0.0 0.0 0
M  V30 35 C 2.6169 -0.7554 0.0 0
M  V30 36 O 15.7014 -0.7554 0.0 0
M  V30 37 O 14.3929 1.5108 0.0 0
M  V30 38 N 2.6169 -2.2663 0.0 0
M  V30 39 C 1.3084 0.0 0.0 0
M  V30 40 O 1.3084 1.5108 0.0 0
M  V30 41 O 0.0 -0.7554 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@AcjVMklR^QPLPcDDqMLQsDBqD``kDZqLbbbfbQfbffRvbTTvRTTlxdbr`bHijjjjifjfia@@@ !BTxkSuWyd_fmSb`AlTxiSuWydSMU~YDrJ_fm~YDsUT}ULuTrJ_fm~ZtsUSMULbdsU_fQLbeNJSHi~YDsU_fQLbdrJSMULuWyd_fmLbgydSMT

>  <Molecule Name>
BTM03549

>  <Molecule Name 2>
BTM03549

>  <InChI>
InChI=1S/C22H19Br8N3O7S/c23-6-3-7(24)18(14(27)12(6)25)40-19-15(28)13(26)16(29)20(17(19)30)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,15,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
GTKTXUXWQJINQT-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br8N3O7S

>  <Major_Isotope_Mass>
1100.441068

>  <ALogP>
4.8011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03549

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)11(9(19)7(3)17)21-12-6(16)2-4(14)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
AAFUUKPTSPVXJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 Cl 6.0621 5.9999 0.0 0
M  V30 9 C 4.3301 5.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 6.0 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHcbHtbCHarHBBLhcHhheEDXhXTmDhildhiXpIyE@QCUUUUSMUMSB@@@ !B_c~H_]]}_c~H?Gx?bGwW_Xa}_`CW_Wx?bOsW?H`BbGu~@H`BbOrH_Xc|_c}~@M^}bGwW?Hc|b@I~@Ha}bOq~Oxc|bGu~@M_|bOp

>  <Molecule Name>
BTM03550

>  <Molecule Name 2>
BTM03550

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-3-9(24)17(10(25)4-8)18-11(26)5-12(27)20(19(18)28)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,11,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WILIFXJJCSTHJF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2Cl)Cl)Cl)=C(C(C(=CC1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03550

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICOAEPDGFWLUTI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C=C2Cl)Cl)Cl)=C(C=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

>  <Precursor_InChIKey>
ICOAEPDGFWLUTI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 Cl 6.9282 -3.5 0.0 0
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 Cl 3.4641 -3.4999 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 Cl 6.9282 -1.4999 0.0 0
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 Cl 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 Cl 2.598 1.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 Cl 0.866 -1.9999 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 O 1.732 1.4999 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 O -0.866 1.0 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 C 0.866 3.0 0.0 0
M  V30 29 O -0.866 3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 4.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 10
M  V30 33 1 16 18
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPNN@Ljackgo`H`bHXbAHbrHBbDhcHhhiicEEhmeDhieEqIyEMmADQAAEUUUMA@@@ !B_]\Bus}~@Gy}u{vH_]\Bus}~Owz}bGwW?H`?_c}~oXa}uwwWOwy}u?rwwwz}uwvH_[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM03551

>  <Molecule Name 2>
BTM03551

>  <InChI>
InChI=1S/C18H11Cl7O7/c19-5-1-3(7(21)10(24)9(5)23)4-2-6(20)15(11(25)8(4)22)31-18-14(28)12(26)13(27)16(32-18)17(29)30/h1-2,12-14,16,18,26-28H,(H,29,30)

>  <InChiKey>
OXMSNWVIPATQQC-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H11Cl7O7

>  <Major_Isotope_Mass>
583.832446

>  <ALogP>
6.8214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03551

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 O 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 Cl 4.3301 6.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPH`bHTbKH`HHRbBhcHhhiieCEhdmheEMdeEKNIOHhHbHHHjjfZjZf@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@KW_Wx@_c?W@m\Bu{u~@Gx@upKW@m^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03552

>  <Molecule Name 2>
BTM03552

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-8(7-4-10(24)19(35)18(28)15(7)25)16(26)20(17(9)27)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
GKLKPFXYSZIAEF-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.142

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03552

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 11.6913 9.0 0.0 0
M  V30 14 C 9.0932 9.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 12.9903 8.2499 0.0 0
M  V30 17 C 11.6913 10.4999 0.0 0
M  V30 18 C 9.0932 10.5 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 12.9903 11.2499 0.0 0
M  V30 22 C 10.3923 11.25 0.0 0
M  V30 23 Cl 7.7942 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@DilQemhTZVPH`bHXBMHcrHJbFhcHhhihdimDihdimLTeEKNIHjhHbJB`jJZZjZf@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|u?sW@hb}_`CWoWx?bOrH@m\B_c~HoWx@_`CWoXb}u{vH@gx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03553

>  <Molecule Name 2>
BTM03553

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)17(27)19(9)35)8-4-10(24)20(18(28)16(8)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
QJDLHYGLFGMIEK-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03553

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 14.2894 5.9999 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 14.2894 4.4999 0.0 0
M  V30 17 C 15.5884 6.75 0.0 0
M  V30 18 C 14.2894 9.0 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 16.8874 6.0 0.0 0
M  V30 22 C 15.5884 8.25 0.0 0
M  V30 23 Cl 14.2894 10.5 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@DilQemhTZVPH`bHXbA@crHJbFhcHhhiieheDihdimLTeEKNIHjhHbJB`jJZZjZf@@@ !B_`CW?H`Bu{u~@Hb}_`CW?Hc|bOsWoXb}_`CW?Gx?bOrH@m^}_`BHoWx@_`CW?Hc|upJH@gx@uwu~@M_|u?sW_]]}_`A~O}_|_`CW_P

>  <Molecule Name>
BTM03554

>  <Molecule Name 2>
BTM03554

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(16(25)19(28)20(9)35)8-4-12(17(26)18(27)15(8)24)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
RNCYRHLFNDWTMD-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(=C(Cl)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03554

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 O 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Fel\imhTZVPH`bHXbAHbrHBbD`cHhhiicEEhllheEMdeEKNIOHhHbHHHjjfZjZf@@@ !Bb@I~@Hb}u?rH?Gx?bOq~@Hb}bKu~Ox`Bu{vH_Xa}_c~H?H`BbKvHoX`BbKu~@H`BupJH@gx@bKu~@Hc|bOrHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03555

>  <Molecule Name 2>
BTM03555

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(24)18(27)17(9)26)8-4-12(20(35)19(28)16(8)25)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
FAFQWTFPAQZQET-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03555

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 O 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelRimhTZVPH`bHXbAHbrHBBDhcHhhiicEEhdmheEMdeEKNIOHhHbHHHjjfZjZf@@@ !B_c~H_]^}b@I~O}\B_c~Ho]^}u{wW@gx?_`CWo]^}upI~Owx?u{wWo]\Bu{u~@M_|b@KW@gx@u{u~@M\BupKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03556

>  <Molecule Name 2>
BTM03556

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)18(28)17(9)27)8-4-10(24)19(35)20(16(8)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
GSBRJBBYIDKUSV-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(C(O)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03556

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 Cl 10.3923 8.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 O 7.7942 6.75 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 0.0 0.0 0
M  V30 27 N 7.7942 -2.25 0.0 0
M  V30 28 O 11.6913 1.4999 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -3.0 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 C 6.4951 -4.5 0.0 0
M  V30 33 C 14.2894 -3.0 0.0 0
M  V30 34 O 5.1961 -5.2499 0.0 0
M  V30 35 O 7.7942 -5.25 0.0 0
M  V30 36 N 15.5884 -2.25 0.0 0
M  V30 37 C 14.2894 -4.5 0.0 0
M  V30 38 O 12.9903 -5.25 0.0 0
M  V30 39 O 15.5884 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelZimhTZVPH`bHXbAHbpHbbLhcHhhiicEDeDmieEMdeEKNIODhHbHHJJjfZjZf@@@ !BupKWoWx@_c?W@h`BupKWoWx@_`BH?M\BbKu~@Gx@b@JH@m\BupJHoWx@b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03557

>  <Molecule Name 2>
BTM03557

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)17(27)16(9)26)8-4-10(24)19(35)18(28)20(8)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
JVLZLUYXCNMEIZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(=C(Cl)C(O)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03557

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.5 0.0 0
M  V30 24 Cl 11.2583 2.9999 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 Cl 9.5262 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 O 11.2583 0.9999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 6.0621 -2.9999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 5.1961 -3.4999 0.0 0
M  V30 35 O 6.9282 -3.5 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 0.9999 0.0 0
M  V30 39 O 0.0 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@OFlZekhTZVPH`bHXBAHbJHzbIhcHhhihdUEEDeMDilUeEKNILahHbJ`jBZIjjZf@@@ !BOwy}u{vH@m\?_orHOwz}u{vH@Gz}bOrH?H`?_`A~_X`@_kvHoXc|bC}~?H`BbC}~Owz}b@A~_Xb}bOrH?H`@_`A~_Xc|u?rH_X`@_`

>  <Molecule Name>
BTM03558

>  <Molecule Name 2>
BTM03558

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-4-8(7-3-10(24)19(35)17(27)15(7)25)20(18(28)16(9)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
OSPMQFAGIWYXFJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03558

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 4.5 0.0 0
M  V30 2 C 5.1961 3.7499 0.0 0
M  V30 3 C 6.4951 4.4999 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 Cl 6.4951 5.9999 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 O 3.8971 1.4999 0.0 0
M  V30 8 C 6.4951 1.5 0.0 0
M  V30 9 C 9.0932 4.5 0.0 0
M  V30 10 C 7.7942 2.2499 0.0 0
M  V30 11 Cl 6.4951 0.0 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 10.3923 3.7499 0.0 0
M  V30 14 Cl 7.7942 6.75 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 11.6913 4.4999 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 11.6913 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 12.9903 3.7499 0.0 0
M  V30 22 Cl 12.9903 6.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 7.7942 -2.2499 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 9.0932 -2.9999 0.0 0
M  V30 30 C 6.4951 -2.9999 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 6.4951 -4.4999 0.0 0
M  V30 33 C 12.9903 -2.2499 0.0 0
M  V30 34 C 5.1961 -5.2499 0.0 0
M  V30 35 O 14.2894 -2.9999 0.0 0
M  V30 36 O 11.6913 -3.0 0.0 0
M  V30 37 N 3.8971 -4.4999 0.0 0
M  V30 38 C 5.1961 -6.7499 0.0 0
M  V30 39 O 6.4951 -7.4999 0.0 0
M  V30 40 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PH`bHTbKHcpHbbBhbjHrJJJZYPqSQKHqJJ[IJJV\RAIPQDSUUUUSMUMSB@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}_|upJHo]^}bOq~O}\B_c~Ho]^}u{wW_Wx?u?sWoWx@upJH@m\B_`CWoWx@upKW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM03559

>  <Molecule Name 2>
BTM03559

>  <InChI>
InChI=1S/C22H20Cl7N3O7S/c23-7-3-6(13(24)17(28)19(7)36)12-14(25)15(26)16(27)18(29)20(12)40-5-9(21(37)31-4-11(34)35)32-10(33)2-1-8(30)22(38)39/h3,8-9,15,20,36H,1-2,4-5,30H2,(H,31,37)(H,32,33)(H,34,35)(H,38,39)

>  <InChiKey>
ZHQFXCLZBJCIQL-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)C(C(Cl)=C(Cl)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O7S

>  <Major_Isotope_Mass>
714.884165

>  <ALogP>
3.7331

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03559

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 O 7.7942 6.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 10.3923 -0.75 0.0 0
M  V30 25 C 7.7942 -0.7499 0.0 0
M  V30 26 C 10.3923 -2.25 0.0 0
M  V30 27 O 7.7942 -2.2499 0.0 0
M  V30 28 N 6.4951 0.0 0.0 0
M  V30 29 O 9.0932 -3.0 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 5.1961 -0.7499 0.0 0
M  V30 32 C 11.6913 -4.5 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 10.3923 -5.25 0.0 0
M  V30 35 O 2.598 -0.7499 0.0 0
M  V30 36 O 3.8971 1.5 0.0 0
M  V30 37 N 9.0932 -4.5 0.0 0
M  V30 38 C 10.3923 -6.75 0.0 0
M  V30 39 O 11.6913 -7.5 0.0 0
M  V30 40 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbZecd\V^PH`bHXbAHbrH|BHh`jHrJJJZXqQSQKHqJJ[IJJV\RAIPQDSUUUUSMUMSB@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BupI~@M^}bOsW?Gx?u?q~@M^}u{wWo]_|_c?WoXb}upJH@gx?_`CWo]^}upI~O}^}bKwWoWx?upI~@M^}

>  <Molecule Name>
BTM03560

>  <Molecule Name 2>
BTM03560

>  <InChI>
InChI=1S/C22H20Cl7N3O7S/c23-7-3-6(13(24)16(27)14(7)25)12-15(26)17(28)19(36)18(29)20(12)40-5-9(21(37)31-4-11(34)35)32-10(33)2-1-8(30)22(38)39/h3,8-9,17,20,36H,1-2,4-5,30H2,(H,31,37)(H,32,33)(H,34,35)(H,38,39)

>  <InChiKey>
XJGWPKDRFIWRAX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)C(O)=C(Cl)C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O7S

>  <Major_Isotope_Mass>
714.884165

>  <ALogP>
3.6057

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03560

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(O)=C(Cl)C2)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
NMAGXCAAKZMNOI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 8.6602 2.5 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 O 9.5262 0.0 0.0 0
M  V30 15 O 10.3923 1.5 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 6.0621 -2.0 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 1.732 -1.5 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 11 16
M  V30 35 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DKGBjnego`X\bbTRbTTVUrfTRbfTRgfusTEASETuUUSQ@@@ !B_dAH@i\BrKuWOWy@R@K~Wy\BU?sHoWy@rKuWOWy@R@JW?Lb}R@I~PLb}R@J~@L`}R@I~Wxc|_dCHOT`}UpIH@l`B

>  <Molecule Name>
BTM03561

>  <Molecule Name 2>
BTM03561

>  <InChI>
InChI=1S/C22H28O12/c1-2-11(10-32-21(31)13-8-4-3-7-12(13)19(27)28)6-5-9-14(23)33-22-17(26)15(24)16(25)18(34-22)20(29)30/h3-4,7-8,11,15-18,22,24-26H,2,5-6,9-10H2,1H3,(H,27,28)(H,29,30)

>  <InChiKey>
SREUSMUDJNVLEZ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H28O12

>  <Major_Isotope_Mass>
484.158076

>  <ALogP>
-1.3647

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03561

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1259

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.9999 0.0 0
M  V30 2 C 6.9282 1.4999 0.0 0
M  V30 3 O 6.9282 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 C 7.7942 3.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 8.6602 1.4999 0.0 0
M  V30 8 O 8.6602 2.4999 0.0 0
M  V30 9 C 7.7942 4.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.4999 0.0 0
M  V30 12 C 9.5262 1.0 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 O 6.9282 4.5 0.0 0
M  V30 15 C 8.6602 4.4999 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 O 6.0621 0.0 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 4.0 0.0 0
M  V30 21 O 8.6602 5.4999 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 O 10.3923 1.5 0.0 0
M  V30 24 O 11.2583 2.9999 0.0 0
M  V30 25 O 10.3923 4.4999 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 3.4641 1.5 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 12 18
M  V30 35 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\PC@@@DNKO@bfna`X\bbTTTRTTVfvbubRrfdSfSTEPULUSUUTq@@@ !B_hAW?H`BusvHo[z@?k}W@g{_bOrH?M^}_h@w_]^}bKu~@G{_UpKW@hc|bKwWo]^}bKvH?G{_bKvHoXc|bKu~wxc|

>  <Molecule Name>
BTM03562

>  <Molecule Name 2>
BTM03562

>  <InChI>
InChI=1S/C22H28O12/c1-2-11(6-5-9-14(23)24)10-32-20(30)12-7-3-4-8-13(12)21(31)34-22-17(27)15(25)16(26)18(33-22)19(28)29/h3-4,7-8,11,15-18,22,25-27H,2,5-6,9-10H2,1H3,(H,23,24)(H,28,29)

>  <InChiKey>
JAKPCOPXGPWMAW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H28O12

>  <Major_Isotope_Mass>
484.158076

>  <ALogP>
-1.3647

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03562

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1259

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 12.9903 -0.75 0.0 0
M  V30 4 C 14.2894 1.5 0.0 0
M  V30 5 C 11.6913 0.0 0.0 0
M  V30 6 C 15.5884 2.25 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 9 C 16.8874 1.5 0.0 0
M  V30 10 C 15.5884 3.75 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 10.3923 -2.25 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 O 18.1865 2.25 0.0 0
M  V30 16 C 14.2894 4.5 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 11.6913 -3.0 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 5.1961 -2.25 0.0 0
M  V30 22 N 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 1.299 1.5 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5 CFG=1
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 11 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekap@J`QYqQsrJIQJIQQYWJYJJ|uAPTqUMSDNT@@ !B_c?WoXa}u?rH?Gx?u{u~@Db}bKwW?Gx?u?rH?Gx?u{wWo]_|u{u~O}_|u{wW?Gx@u{t

>  <Molecule Name>
BTM03563

>  <Molecule Name 2>
BTM03563

>  <InChI>
InChI=1S/C18H23NO7/c1-2-12(6-5-9-15(20)19-10-16(21)22)11-26-18(25)14-8-4-3-7-13(14)17(23)24/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)

>  <InChiKey>
RMQIEGNKUYFCFM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)NCC(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23NO7

>  <Major_Isotope_Mass>
365.147452

>  <ALogP>
-0.3991

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03563

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1259

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 C 6.9282 -1.4999 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0 CFG=2
M  V30 9 C 5.1961 -1.4999 0.0 0
M  V30 10 C 6.0621 -2.9999 0.0 0
M  V30 11 C 7.7942 -2.9999 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 O 4.3301 -1.9999 0.0 0
M  V30 15 N 5.1961 -0.4999 0.0 0
M  V30 16 C 6.9282 -3.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 1.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 O 5.1961 1.5 0.0 0
M  V30 24 O 3.4641 1.5 0.0 0
M  V30 25 O 12.9903 0.9999 0.0 0
M  V30 26 O 13.8564 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5 CFG=1
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 11 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekap@G@QYoQsRYYYYg_ufUyjB`ibjifH\h@@ !B_c?WoXa}u?rH@gx?u{u~@Db}bKwW?Gx?u?rH@gx?u{wWoWx@u?rH@m^}bGu~@Gx?u?p

>  <Molecule Name>
BTM03564

>  <Molecule Name 2>
BTM03564

>  <InChI>
InChI=1S/C18H23NO7/c1-2-12(6-5-9-15(20)21)11-26-18(25)14-8-4-3-7-13(14)17(24)19-10-16(22)23/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,24)(H,20,21)(H,22,23)

>  <InChiKey>
QBSAMYCWUOAVFK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23NO7

>  <Major_Isotope_Mass>
365.147452

>  <ALogP>
-0.3991

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03564

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC(CCCC(=O)O)CC

>  <Precursor_InChI>
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)

>  <Precursor_InChIKey>
XFGRNAPKLGXDGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.1259

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -7.7942 0.0 0.0 0
M  V30 27 C -6.9282 -1.4999 0.0 0
M  V30 28 C -6.9282 1.5 0.0 0
M  V30 29 C -7.7942 1.0 0.0 0
M  V30 30 C -8.6602 -0.4999 0.0 0
M  V30 31 C -8.6602 1.5 0.0 0
M  V30 32 C -9.5262 0.0 0.0 0
M  V30 33 C -9.5262 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 2 19 21
M  V30 35 2 22 24
M  V30 36 2 25 27
M  V30 37 2 28 29
M  V30 38 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVPN@@@DBNIMKLbfbTTrVfbTVbtVaRDTRJjzFVvN~AZjjj`@@@@@B@@@@ !B_`CW@hc|bKu~`OC|upJH_Hb}_hC~@Hc|bOrH_Wx@bOq~Ox`BbKu~@Ha}bOq~Ox`BbGu~@Ha}_c~p?KA}bGvH?@

>  <Molecule Name>
BTM03565

>  <Molecule Name 2>
BTM03565

>  <InChI>
InChI=1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21-24,26-29H,(H,30,31)

>  <InChiKey>
SJYHOQLSWMWVSY-UHFFFAOYSA-N

>  <SMILES>
C12=C3C4=CC=C1C(=CC=C2C=CC3=C5C(=C4)C=CC=C5)OC6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H20O7

>  <Major_Isotope_Mass>
444.120903

>  <ALogP>
2.784

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03565

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPUUWWRWIAEPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C4=CC=C1C(=CC=C2C=CC3=C5C(=C4)C=CC=C5)O

>  <Precursor_InChI>
InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H

>  <Precursor_InChIKey>
SPUUWWRWIAEPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkAZdwKMkwOjIR\mUUUPPET@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@g{__dCHo\b}_m?HoT`BrKt

>  <Molecule Name>
BTM03566

>  <Molecule Name 2>
BTM03566

>  <InChI>
InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)

>  <InChiKey>
JMDNSUMWVYKARS-UHFFFAOYSA-N

>  <SMILES>
OCCC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O9

>  <Major_Isotope_Mass>
330.095082

>  <ALogP>
-0.6011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03566

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkAZdwKMkwNzIR\mUUUPPET@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|uswWOU_|ust

>  <Molecule Name>
BTM03567

>  <Molecule Name 2>
BTM03567

>  <InChI>
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)

>  <InChiKey>
CPHMFZSEPDNJAZ-UHFFFAOYSA-N

>  <SMILES>
OCCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O9

>  <Major_Isotope_Mass>
330.095082

>  <ALogP>
-0.6011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03567

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBEpBLddNbbrrWUjB@j@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upKWoP

>  <Molecule Name>
BTM03568

>  <Molecule Name 2>
BTM03568

>  <InChI>
InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

>  <InChiKey>
BZTHVCCNFBAISK-UHFFFAOYSA-N

>  <SMILES>
OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O6S

>  <Major_Isotope_Mass>
234.019809

>  <ALogP>
0.8083

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03568

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 0.549 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 O 6.4951 -1.5 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.2499 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 O -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 14 15
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBMpBLddNRbRavujh@b@@ !B|wbt^Hb}u{vH@hb}b@JH_Wx@bOrH@hb}_`BH?@

>  <Molecule Name>
BTM03569

>  <Molecule Name 2>
BTM03569

>  <InChI>
InChI=1S/C8H10O6S/c9-7-2-1-6(5-8(7)10)3-4-14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

>  <InChiKey>
BYXGMCQTVHBBRR-UHFFFAOYSA-N

>  <SMILES>
O(CCC1=CC(O)=C(O)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O6S

>  <Major_Isotope_Mass>
234.019809

>  <ALogP>
1.1523

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03569

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLL@@kTin]wahHBh@@ !B|KvwoWy?|Grwo_C}|Owp_OA||Kwp_@

>  <Molecule Name>
BTM03570

>  <Molecule Name 2>
BTM03570

>  <InChI>
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

>  <InChiKey>
XHUBSJRBOQIZNI-UHFFFAOYSA-N

>  <SMILES>
OCCC1=CC(OC)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O3

>  <Major_Isotope_Mass>
168.078644

>  <ALogP>
1.4521

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03570

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 O 3.4641 2.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLL@@kTin_WahHBh@@ !Bu{u~@Gx?u?rHo]^}u{wW?M^}upKWoP

>  <Molecule Name>
BTM03571

>  <Molecule Name 2>
BTM03571

>  <InChI>
InChI=1S/C9H12O3/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,10-11H,4-5H2,1H3

>  <InChiKey>
PPUFZEKAOXNVLU-UHFFFAOYSA-N

>  <SMILES>
OCCC1=CC(O)=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O3

>  <Major_Isotope_Mass>
168.078644

>  <ALogP>
1.4521

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03571

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

>  <Precursor_InChIKey>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0629

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 O 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 3.0 0.0 0
M  V30 17 C 10.3923 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 2.4999 0.0 0
M  V30 21 Cl 10.3923 5.5 0.0 0
M  V30 22 C 11.2583 3.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 C 11.2583 2.9999 0.0 0
M  V30 27 Cl 12.1243 4.4999 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Cl 12.1243 2.4999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 14 16
M  V30 42 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@HabUCNmd\V^PH`bHXbA@`jHVbGhcHhhiidddeDheEeLblhiYqIYyUMADQUTTQLSUTuL@@@@ !Bu?q~@M]}bOsW@gx?upI~@M]}uwvH@m\BupI~@M]}uwvH?M_|upI~O}\BbGwW_Wx@uwwW_Wx?bOrH?M_|bGu~@H`BupJH@gx@bGu~Ox`B

>  <Molecule Name>
BTM03572

>  <Molecule Name 2>
BTM03572

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(14(26)12(6)24)39-18-15(27)13(25)16(28)20(19(18)38-9)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ATGPGUXLSPKUPY-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03572

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 O 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 9.0 0.0 0
M  V30 14 O 7.7942 6.75 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 9.0932 10.5 0.0 0
M  V30 17 C 7.7942 8.25 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 Cl 10.3923 11.25 0.0 0
M  V30 21 C 7.7942 11.25 0.0 0
M  V30 22 C 6.4951 9.0 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 Cl 7.7942 12.75 0.0 0
M  V30 27 C 6.4951 10.5 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 Cl 5.1961 11.25 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 14 17
M  V30 42 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@HabQKNmd\V^PH`bHXBMHcJHfbGhcHhhihddmMEDeMMMllhiYqIXETmADQUPUAMCUTuLP@@@ !Bu?sWoWx@_c?W@hc|upKWoWx@bKu~@M\BupJH?M^}_`BHoWx@_c?W@m\BbOsW?Hc|uwu~@Gx@bKu~@M_|bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03573

>  <Molecule Name 2>
BTM03573

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(13(25)12(6)24)39-18-14(26)15(27)20(16(28)19(18)38-9)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YKYDLZINVCLHRT-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03573

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 O 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 5.1961 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 3.4641 5.5 0.0 0
M  V30 26 C 4.3301 7.0 0.0 0
M  V30 27 Cl 5.1961 8.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Cl 3.4641 7.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 14 16
M  V30 42 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@HnbQKFmd\V^PH`bHXBMH`ZHVbGhcHhhihddmMDdhheMblhiYqIYxUMADQUPTDtSUTuLP@@@ !BuwwW@gx?_`CWoXa}u{wW@gx?b@I~O}^}u{vHoWx?upJH@gx?u{wWoXa}u{vH_Wx?upKW?Gx?b@I~O}^}bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM03574

>  <Molecule Name 2>
BTM03574

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(13(25)12(6)24)39-19-16(28)20(15(27)14(26)18(19)38-9)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NTKRXWIWVXUHCK-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03574

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 O 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 3.0 0.0 0
M  V30 17 C 10.3923 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 2.4999 0.0 0
M  V30 21 C 11.2583 3.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 10.3923 1.4999 0.0 0
M  V30 26 C 11.2583 2.9999 0.0 0
M  V30 27 Cl 12.1243 4.4999 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Cl 12.1243 2.4999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 14 16
M  V30 42 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@HnbUCFmd\V^PH`bHXbA@`ZHVbGhcHhhiidddeDdhheMblhiYqIYxUMADQUTTDtSUTuL@@@@ !Buwu~O}_|bGwW_Wx@uwu~O}\BupJH_]]}uwu~O}\BupJH_]]}uwwW_Wx?upI~Owx?upKW?M]}bGwW_]]}_c}~Oxa}bGwW_Xc|_c?W_Xa}

>  <Molecule Name>
BTM03575

>  <Molecule Name 2>
BTM03575

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(14(26)12(6)24)39-19-18(38-9)15(27)13(25)16(28)20(19)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UZFQEQGGGIEBMO-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03575

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 12.75 0.0 0
M  V30 2 C 7.7942 11.25 0.0 0
M  V30 3 C 6.4951 10.5 0.0 0
M  V30 4 C 9.0932 10.5 0.0 0
M  V30 5 Cl 5.1961 11.25 0.0 0
M  V30 6 C 6.4951 9.0 0.0 0
M  V30 7 Cl 10.3923 11.25 0.0 0
M  V30 8 C 9.0932 9.0 0.0 0
M  V30 9 Cl 5.1961 8.25 0.0 0
M  V30 10 C 7.7942 8.25 0.0 0
M  V30 11 O 10.3923 8.25 0.0 0
M  V30 12 O 7.7942 6.75 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 5.9999 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 12.9903 6.7499 0.0 0
M  V30 18 C 11.6913 4.4999 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 Cl 12.9903 3.7499 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 13 14
M  V30 42 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@NmbUMEcd\V^PH`bHXbAH`JHrbB`cHhhiilddhlleDhildhiYqHYYDeADQUAAUULuTuL@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}u{wW@m\Bu{wWo]\B_c?W@m^}u{wW?M^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03576

>  <Molecule Name 2>
BTM03576

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-12-9(3-8-18(15(12)26)39-20-17(28)14(25)13(24)16(27)19(20)38-8)40-5-7(21(35)30-4-11(33)34)31-10(32)2-1-6(29)22(36)37/h3,6-7H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NRXIGCCGUQGAAZ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03576

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 11.2499 0.0 0
M  V30 2 C 14.2894 10.4999 0.0 0
M  V30 3 C 12.9903 11.2499 0.0 0
M  V30 4 C 14.2894 8.9999 0.0 0
M  V30 5 Cl 12.9903 12.7499 0.0 0
M  V30 6 C 11.6913 10.4999 0.0 0
M  V30 7 Cl 15.5884 8.2499 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Cl 10.3923 11.25 0.0 0
M  V30 10 C 11.6913 9.0 0.0 0
M  V30 11 O 12.9903 6.7499 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 10.3923 6.7499 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 Cl 12.9903 3.7499 0.0 0
M  V30 18 C 10.3923 3.7499 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 Cl 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 13 14
M  V30 42 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@NmbUMEcd\V^PH`bHXbAH`JHrBBhcHhhiilddhleeDhildhiYqHYYDeADQUAAUULuTuL@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}u{wW@m\Bu{wWo]\B_c?W?M^}uwwW?M\BuwwW@gx?uwvHo]]}_c?W@gx?uwwW_]\Bu?q~Owx@uwu~O}\B

>  <Molecule Name>
BTM03577

>  <Molecule Name 2>
BTM03577

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(39-19-15(27)13(25)12(24)14(26)18(19)38-9)16(28)20(6)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PMITZYZUUIOWDL-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03577

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 18.1865 3.7499 0.0 0
M  V30 2 C 16.8874 4.4999 0.0 0
M  V30 3 C 16.8874 5.9999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 18.1865 6.7499 0.0 0
M  V30 6 C 15.5884 6.7499 0.0 0
M  V30 7 Cl 15.5884 2.2499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 15.5884 8.2499 0.0 0
M  V30 10 C 14.2894 5.9999 0.0 0
M  V30 11 O 12.9903 3.7499 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 C 11.6913 4.4999 0.0 0
M  V30 14 C 11.6913 5.9999 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 S 10.3923 2.25 0.0 0
M  V30 18 C 9.0932 4.5 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.75 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 13 14
M  V30 42 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\AN@NmbUMEcd\V^PH`bHXbAH`HHJbJhcHhhiilddhddcDhildhiYqHYYDeADQUAAUULuTuL@@@@ !Bu?q~@M]}bOsW@gx?upI~@M]}uwwW?M\BuwwW_]\B_c?W@m]}uwwW_]_|_c?W_Xa}u?rH?Gx?_`CW_]]}upI~O}]}bGwW_Wx?upI~@M]}

>  <Molecule Name>
BTM03578

>  <Molecule Name 2>
BTM03578

>  <InChI>
InChI=1S/C22H17Cl6N3O8S/c23-6-3-9-17(39-19-16(28)14(26)13(25)15(27)18(19)38-9)20(12(6)24)40-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BFSKJXFQNXDQAQ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O8S

>  <Major_Isotope_Mass>
692.886752

>  <ALogP>
4.5444

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03578

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <Precursor_InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
421.7796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 7.7942 0.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 4.0 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 5.1961 4.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 6.9282 -0.5 0.0 0
M  V30 25 C 5.1961 -0.4999 0.0 0
M  V30 26 C 6.9282 -1.5 0.0 0
M  V30 27 O 5.1961 -1.4999 0.0 0
M  V30 28 N 4.3301 0.0 0.0 0
M  V30 29 O 6.0621 -1.9999 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 3.4641 -0.4999 0.0 0
M  V30 32 C 7.7942 -3.0 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 8.6602 -3.5 0.0 0
M  V30 35 O 1.732 -0.4999 0.0 0
M  V30 36 O 2.598 1.0 0.0 0
M  V30 37 N 9.5262 -3.0 0.0 0
M  V30 38 C 8.6602 -4.5 0.0 0
M  V30 39 O 7.7942 -5.0 0.0 0
M  V30 40 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@`aJHjbLbbbffvbbfbJtRbfrRbegDdVTDQEADQUTsUSTp@@@ !BbKvH@gx?_`BHo]^}bKvH@gx?_c~HoWx?b@KWoXa}_`BH_Wx?b@JH@hb}_`BH?M_|bGwWoWx@_c~H@hc|bGu~@Hc|u?rH@gx@bGu~Oxc|

>  <Molecule Name>
BTM03579

>  <Molecule Name 2>
BTM03579

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-9(12(15(25)14(6)24)13-16(26)18(28)20(30)19(29)17(13)27)40-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
AWEWLJRKHOOAOK-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.8656

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03579

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.9282 2.4999 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@haJHJBLbbbffvbbfeRTRbfrRbegDdVTDQEADQUTsUSTp@@@ !BupKWoWx@_c?W@h`BupKWoWx@_`CW?Gx@u{vH@m_|_c?W?Gx@u{wW?M^}u?sWoWx@u?rH?M_|_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03580

>  <Molecule Name 2>
BTM03580

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-9(14(24)15(25)12(6)13-16(26)18(28)20(30)19(29)17(13)27)40-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
CVJBJUICCDNJTK-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03580

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 Cl 4.3301 2.9999 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 8.6602 2.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@haHHjbLbbbffvbbfaRtRbfrRbegDdVTDQEADQUTsUSTp@@@ !Bu{u~O}_|bKwW_Wx@uwu~O}\BupKWo]_|_c}~@M^}bGwWo]_|_c?Wo]^}u?sWoWx@_c~H@m_|bGwWo]^}_c?W?M^}_`CWo]_|_c~H_]^}

>  <Molecule Name>
BTM03581

>  <Molecule Name 2>
BTM03581

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)20(16(27)12(6)13-14(25)17(28)19(30)18(29)15(13)26)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
OYVXPFDVQCANMO-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03581

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 11.6913 1.4999 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 C 10.3923 3.7499 0.0 0
M  V30 14 C 11.6913 5.9999 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 12.9903 6.7499 0.0 0
M  V30 18 C 10.3923 6.7499 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.75 0.0 0
M  V30 21 C 9.0932 6.0 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 Cl 7.7942 6.75 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 5.1961 -2.25 0.0 0
M  V30 33 C 12.9903 -2.25 0.0 0
M  V30 34 C 3.8971 -2.9999 0.0 0
M  V30 35 O 14.2894 -2.9999 0.0 0
M  V30 36 O 11.6913 -3.0 0.0 0
M  V30 37 N 2.598 -2.2499 0.0 0
M  V30 38 C 3.8971 -4.5 0.0 0
M  V30 39 O 5.1961 -5.2499 0.0 0
M  V30 40 O 2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\B@hcJHZbLbbbffvbbbTNTrbfrRbegDdQTDQEADTUTsUSTp@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`BbOq~@Hc|u?rH_Wx@u{u~@H`BbOsW?Ha}_`BH@gx?bGwWoXb}_c~H?Gx?bGvHoXc|bOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03582

>  <Molecule Name 2>
BTM03582

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)14(25)20(12(6)13-15(26)17(28)19(30)18(29)16(13)27)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
BOZFDLIFGZXSKW-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(C(Cl)=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03582

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 7.7942 3.75 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 Cl 12.9903 6.75 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 14.2894 4.5 0.0 0
M  V30 15 C 12.9903 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 6.0 0.0 0
M  V30 18 C 15.5884 3.75 0.0 0
M  V30 19 Cl 11.6913 1.4999 0.0 0
M  V30 20 C 14.2894 1.5 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 16.8874 4.5 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 C 7.7942 -2.25 0.0 0
M  V30 26 O 11.6913 0.0 0.0 0
M  V30 27 N 10.3923 -2.25 0.0 0
M  V30 28 Cl 16.8874 1.5 0.0 0
M  V30 29 O 9.0932 -3.0 0.0 0
M  V30 30 C 6.4951 -3.0 0.0 0
M  V30 31 C 11.6913 -3.0 0.0 0
M  V30 32 C 6.4951 -4.5 0.0 0
M  V30 33 C 11.6913 -4.5 0.0 0
M  V30 34 C 5.1961 -5.25 0.0 0
M  V30 35 O 12.9903 -5.25 0.0 0
M  V30 36 O 10.3923 -5.25 0.0 0
M  V30 37 N 3.8971 -4.5 0.0 0
M  V30 38 C 5.1961 -6.75 0.0 0
M  V30 39 O 6.4951 -7.5 0.0 0
M  V30 40 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BebYcd\V^PH`bHXbAHaPHBbDhajHvbLbbbffrTRbbfaTrfJRbegDfWTDQEPTQTSSUSTp@@@ !B_c~H_]^}b@I~O}_|_c~Ho]^}u{u~O}_|u{vHo]^}upI~Ox`B_c?W@gx?u{vHo]^}bKwWoWx?_c?W?Gx?u{wWo]_|u?q~Owx@u{u~O}\B

>  <Molecule Name>
BTM03583

>  <Molecule Name 2>
BTM03583

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)14(25)15(26)12(6)13-16(27)17(28)18(29)19(30)20(13)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
RRUMTCYRNYHPMA-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03583

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 Cl 11.6913 9.0 0.0 0
M  V30 20 C 14.2894 9.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 16.8874 6.0 0.0 0
M  V30 24 C 15.5884 8.25 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 Cl 16.8874 9.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BebYcd\V^PH`bHXbA@`rHBbDhajHvbLbbbffRTVbbfaTrfJRbegDfWTDQEPTQTSSUSTp@@@ !B_`BH@m\BbKu~@M^}_`BH?M_|u?rHoWx@_`CWoX`Bb@KW?Gx?u?rHoWx@_`CWoX`BupJH@m\B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03584

>  <Molecule Name 2>
BTM03584

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)14(25)15(26)12(6)13-16(27)18(29)19(30)20(17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
HYYQGXVSXAYUJN-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03584

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.9903 8.2499 0.0 0
M  V30 18 C 11.6913 10.4999 0.0 0
M  V30 19 Cl 7.7942 8.25 0.0 0
M  V30 20 C 9.0932 10.5 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 12.9903 11.2499 0.0 0
M  V30 24 C 10.3923 11.25 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 Cl 10.3923 12.75 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 9
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BebYcd\V^PH`bHXBMH`rHBbDhajHvbLbbbfbRTQbbfaTrfJRbeg@fWTDPUPTQTSSUSTp@@@ !BbKvH?Gx?_`BHo]^}bKu~Ox`Bu?q~Oxb}bGu~@M^}_c~H@m_|bOsW@gx?bGu~@M^}bKwWoX`B_c?W@gx?u{wWo]\BupI~Owx@u{u~O}_|

>  <Molecule Name>
BTM03585

>  <Molecule Name 2>
BTM03585

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)14(25)15(26)12(6)13-16(27)18(29)20(19(30)17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
CMXDBTYFOGWXBA-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
6.7382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03585

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 Cl 4.3301 2.9999 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 Cl 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 Cl 8.6602 2.4999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\FE@Acj]klR^QPH`bHXbAHaRH\b@haHHJbFhcHhhiimhhiidmheEMdeEKNIHlhHbJZjjjjYjijXP@@ !BbKvH@gx?_`BHo]^}bKvH@gx?_c~HoX`B_c}~@Ha}u{vH_X`B_c}~Oxb}bKvH@hb}_`A~O}\Bb@KWoXa}bKu~Ox`BbKu~@Hb}b@I~O}^}bGt

>  <Molecule Name>
BTM03586

>  <Molecule Name 2>
BTM03586

>  <InChI>
InChI=1S/C22H18Cl9N3O6S/c23-11-9(12(24)16(28)18(30)15(11)27)10-13(25)17(29)19(31)20(14(10)26)41-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6,13,20H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
GENXRZFVCATECB-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)C(Cl)=C(Cl)C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl9N3O6S

>  <Major_Isotope_Mass>
766.811305

>  <ALogP>
5.4567

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03586

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=C(Cl)C(Cl)=C(Cl)C=C2Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)6(15)7(16)4(2)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
YGDPIDTZOQGPAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 2.9999 0.0 0
M  V30 2 C 17.3205 2.4999 0.0 0
M  V30 3 O 16.4544 3.0 0.0 0
M  V30 4 C 17.3205 1.4999 0.0 0
M  V30 5 O 16.4544 1.0 0.0 0
M  V30 6 C 18.1865 0.9999 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 19.0525 1.4999 0.0 0
M  V30 9 C 18.1865 0.0 0.0 0
M  V30 10 O 15.5884 -0.5 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 19.0525 -0.5 0.0 0
M  V30 13 C 14.7224 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 O 14.7224 1.0 0.0 0
M  V30 16 C 13.8564 -0.5 0.0 0
M  V30 17 C 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 11.2583 0.0 0.0 0
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 9.5262 1.0 0.0 0
M  V30 23 C 8.6602 1.5 0.0 0
M  V30 24 C 8.6602 2.5 0.0 0
M  V30 25 C 9.5262 2.9999 0.0 0
M  V30 26 C 9.5262 4.0 0.0 0
M  V30 27 C 10.3923 4.5 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 12.1243 4.4999 0.0 0
M  V30 30 C 12.9903 3.9999 0.0 0
M  V30 31 C 13.8564 4.4999 0.0 0
M  V30 32 C 14.7224 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuTttuU@XYKSL` !BMswW_Ox?bOwWOWy?u{pAoxb}ustwOPc|?c}~@Hb}B@JHoPc|bKtH?Gx@BOq~@M]|_`CW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM03587

>  <Molecule Name 2>
BTM03587

>  <InChI>
InChI=1S/C24H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,12-13,19-22,24,26-28H,2-5,8,11,14-17H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-

>  <InChiKey>
HUDBPRFFHRPEMI-QNEBEIHSSA-N

>  <SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H38O8

>  <Major_Isotope_Mass>
454.256668

>  <ALogP>
-1.3565

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03587

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZCCETWTMQHEPK-QNEBEIHSSA-N

>  <Precursor_SMILE>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-

>  <Precursor_InChIKey>
VZCCETWTMQHEPK-QNEBEIHSSA-N

>  <Precursor_Major_Isotope_Mass>
278.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -11.25 0.0 0
M  V30 2 C 20.7846 -9.75 0.0 0
M  V30 3 O 22.0836 -9.0 0.0 0
M  V30 4 C 19.4855 -9.0 0.0 0
M  V30 5 N 19.4855 -7.5 0.0 0
M  V30 6 C 18.1865 -6.75 0.0 0
M  V30 7 O 16.8874 -7.5 0.0 0
M  V30 8 C 18.1865 -5.25 0.0 0
M  V30 9 C 16.8874 -4.5 0.0 0
M  V30 10 C 16.8874 -3.0 0.0 0
M  V30 11 C 15.5884 -2.25 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.2499 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 9.0932 -4.5 0.0 0
M  V30 20 C 10.3923 -5.25 0.0 0
M  V30 21 C 10.3923 -6.75 0.0 0
M  V30 22 C 11.6913 -7.5 0.0 0
M  V30 23 C 11.6913 -9.0 0.0 0
M  V30 24 C 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijiiijhFMKfJ@ !B_g?p_[]}mwrw?Wy?mwrw_[]|m?vw_K]}_g~w_Wy?|Ou~_?C}|Gsp?_A||Owp_@

>  <Molecule Name>
BTM03588

>  <Molecule Name 2>
BTM03588

>  <InChI>
InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H,21,22)(H,23,24)/b7-6-,10-9-,13-12-

>  <InChiKey>
NPAZEHHFFOEHKG-QNEBEIHSSA-N

>  <SMILES>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H33NO3

>  <Major_Isotope_Mass>
335.246044

>  <ALogP>
-0.3909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03588

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VZCCETWTMQHEPK-QNEBEIHSSA-N

>  <Precursor_SMILE>
CCCCC/C=C\C/C=C\C/C=C\CCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-

>  <Precursor_InChIKey>
VZCCETWTMQHEPK-QNEBEIHSSA-N

>  <Precursor_Major_Isotope_Mass>
278.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.4999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 4.3301 -1.9999 0.0 0
M  V30 4 C 6.0621 -1.9999 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 C 4.3301 -3.0 0.0 0
M  V30 7 C 6.0621 -2.9999 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 5.1961 -3.4999 0.0 0
M  V30 12 C 6.9282 -3.4999 0.0 0
M  V30 13 C 7.7942 -1.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 7.7942 -2.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 8.6602 -3.4999 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 11
M  V30 32 1 13 16
M  V30 33 1 15 17
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodPE@@@EHdbnmckgdfYfUW}vV[YXTL|\BFVZd@`@JjjjZ``@@ !B_dAW?Dc|Usu~PGy@RCuW?Kx_ROqH?Dc|eytw@t`}`W}H@m]]ewpww[y@ewqH`m^|U}v~PKy@?e~W_I_|

>  <Molecule Name>
BTM03589

>  <Molecule Name 2>
BTM03589

>  <InChI>
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)

>  <InChiKey>
ATUYSKUVHUPXBV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(=CC2OC1)O)=O)C3=CC=C(C=C3)OC4C(C(O)C(C(O4)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O10

>  <Major_Isotope_Mass>
430.089997

>  <ALogP>
1.1643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03589

>  <Aromatic OH-glucuronidation>
4'-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0182

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(=CC2OC1)O)=O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

>  <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 6.0621 -3.0 0.0 0
M  V30 10 C 6.9282 -1.5 0.0 0
M  V30 11 O 4.3301 0.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 6.9282 -3.5 0.0 0
M  V30 15 C 7.7942 -2.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 7.7942 -3.0 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 O 8.6602 -3.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 11
M  V30 32 1 13 16
M  V30 33 1 15 17
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodPE@@@EHdbnmckgdfYfUW}^V[YXTL|\BFVZd@`@JjjjZ``@@ !B_dAW@d`BUsu~PGy@RCuW?Kx_ROqH?Dc|eytw@t`}`W}H?M]]RCvH@gy_RMuWOP`}R@I~W{y__dAHwTc]

>  <Molecule Name>
BTM03590

>  <Molecule Name 2>
BTM03590

>  <InChI>
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)

>  <InChiKey>
MMIBOZXVZLENRZ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(=CC2OC1)OC3C(C(O)C(C(O3)C(O)=O)O)O)=O)C4=CC=C(C=C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O10

>  <Major_Isotope_Mass>
430.089997

>  <ALogP>
1.1643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03590

>  <Aromatic OH-glucuronidation>
7-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0183

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(=CC2OC1)O)=O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

>  <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 O -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 O -3.4641 -3.4999 0.0 0
M  V30 18 C -4.3301 -2.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -5.1961 -3.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 O -6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 10 11
M  V30 24 1 17 18
M  V30 25 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAr@HHpQpV`BLddNbRrbbtrVdhLRuVh@JV`@b@@@ !Bt?atQJb}euwHPmx@JCvhpda|JCth@b`}_bA~Gr`BJ@I~HB`}J@Hh@b`}J@H

>  <Molecule Name>
BTM03591

>  <Molecule Name 2>
BTM03591

>  <InChI>
InChI=1S/C15H10O7S/c16-10-3-6-12-14(7-10)21-8-13(15(12)17)9-1-4-11(5-2-9)22-23(18,19)20/h1-8,16H,(H,18,19,20)

>  <InChiKey>
CQRHJEVIKOKQMO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(=CC2OC1)O)=O)C3=CC=C(C=C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O7S

>  <Major_Isotope_Mass>
334.014724

>  <ALogP>
2.5737

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03591

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(=CC2OC1)O)=O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

>  <Precursor_InChIKey>
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.7846 -4.5 0.0 0
M  V30 2 C 20.7846 -3.5 0.0 0
M  V30 3 O 21.6506 -3.0 0.0 0
M  V30 4 C 19.9185 -3.0 0.0 0
M  V30 5 O 19.9185 -2.0 0.0 0
M  V30 6 C 19.0525 -3.5 0.0 0
M  V30 7 C 19.0525 -1.5 0.0 0
M  V30 8 O 19.0525 -4.5 0.0 0
M  V30 9 C 18.1865 -3.0 0.0 0
M  V30 10 O 19.0525 -0.5 0.0 0
M  V30 11 C 18.1865 -2.0 0.0 0
M  V30 12 O 17.3205 -3.4999 0.0 0
M  V30 13 C 18.1865 0.0 0.0 0
M  V30 14 O 17.3205 -1.5 0.0 0
M  V30 15 C 18.1865 0.9999 0.0 0
M  V30 16 C 17.3205 -0.5 0.0 0
M  V30 17 C 17.3205 1.4999 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 O 17.3205 2.4999 0.0 0
M  V30 20 C 16.4544 1.0 0.0 0
M  V30 21 C 15.5884 -0.5 0.0 0
M  V30 22 C 14.7224 0.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0
M  V30 25 C 12.1243 -0.5 0.0 0
M  V30 26 C 11.2583 0.0 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 4.3301 0.0 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 9 11
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQPA@@@DBNIMKDlbfbTTrVfRbJRRRRRRRRDTbrZjjj`BJjjjjjj@@@ !Bb@I~@Hb}_c}H@`a}_`@HoWx?R@JH?M^}bKu~O}_|u{wWoWx?u?sW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?@

>  <Molecule Name>
BTM03592

>  <Molecule Name 2>
BTM03592

>  <InChI>
InChI=1S/C31H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(32)22-25(21-23)38-31-28(35)26(33)27(34)29(39-31)30(36)37/h20-22,26-29,31-35H,2-19H2,1H3,(H,36,37)

>  <InChiKey>
HNUCRFXAZFPYOT-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H52O8

>  <Major_Isotope_Mass>
552.366219

>  <ALogP>
-5.1903

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03592

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUNOCEUUYUXUGR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCCCCCCCCCCCCCCCCCC)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3

>  <Precursor_InChIKey>
PUNOCEUUYUXUGR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
376.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 Cl 9.5262 6.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Dah^io`\RPH`bHXbA@crHjbLbbbffVbTRfRTLvRTTlxdbJ`bHhJBbfZjZf@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@u{vH@h`Bu?sW?Hb}_`CWo]^}b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03593

>  <Molecule Name 2>
BTM03593

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-12(24)10(5-9)11-6-15(19(26)20(27)18(11)25)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LGJSTYOFRCBPAX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03593

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 Cl 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Dah^io`\RPH`bHXBMHcrHjbLbbbfbRftRfRTLvRTTlxdbJ`bHhJBbfZjZf@@@ !B_`CW?Hc|u{u~@Hb}_`CW@h`BbOrH@gx@u{vHoX`Bu?sW?Hc|_c?Wo]^}bKwWoXb}_c~H?Gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03594

>  <Molecule Name 2>
BTM03594

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-12(24)10(5-9)11-6-13(25)20(19(27)18(11)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WVPXRQRSGMVTHM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03594

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 Cl 14.2894 10.5 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@KLhTno`\RPH``HXbIH`jHvbLbbbbTNTTRbbTvVQTTlxTZV`bJJhIhFbjZf@@@ !BbOq~@Hb}u?rH@gx?b@KWoWx@bKwW?Hc|u{u~@Hb}_`CW?H`Bu?q~Ox`Bb@I~@M^}_`A~@Gx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03595

>  <Molecule Name 2>
BTM03595

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-12(24)10(5-9)11-6-13(25)19(27)20(18(11)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XCWLQDQDROWFGI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03595

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 Cl 9.5262 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OFhZio`\RPH`bHXBAHbJHFbLbbbfbQTTTRTrTuRTTlxdrz`bHjBhIbZjZf@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@M\BbOsW@m^}_`BHoWx@_`CW@h`BupKW?M_|_`CWoWx@upKW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03596

>  <Molecule Name 2>
BTM03596

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-12(24)10(5-9)11-6-13(25)18(26)19(27)20(11)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SMZSERYKZFUXEQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03596

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbrHbBLbbbffLTVVRbTTvRTTlxd|B`bH``JjfZjZf@@@ !B_c?WoXa}u?q~Ox`B_c?WoXa}bKu~Ox`Bu{vH_Xa}bOrH?Hb}bOrHoWx@b@JH@m\B_`BHo]^}bOsW?Hb}_`CWoWx?bOq~@Hb}

>  <Molecule Name>
BTM03597

>  <Molecule Name 2>
BTM03597

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-12-2-1-9(5-10(12)11-6-13(24)19(26)20(27)18(11)25)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QSOIHNWSDQMIOD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03597

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 6.75 0.0 0
M  V30 2 C 14.2894 6.0 0.0 0
M  V30 3 C 12.9903 6.75 0.0 0
M  V30 4 C 14.2894 4.4999 0.0 0
M  V30 5 Cl 12.9903 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 15.5884 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 10.3923 6.75 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 12.9903 -0.7499 0.0 0
M  V30 19 Cl 15.5884 -0.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbpHRbLbbbffLTRRQbTTvRTTlxd|b`bH``bjfZjZf@@@ !Bu?q~@M]}bOsW@gx?u?q~@M]}uwwW@gx?_`CW_]]}upI~Owx?_`CW@h`BuwvH_Wx@_c?W@m\Buwu~@M\Bb@KW@gx@uwu~O}\B

>  <Molecule Name>
BTM03598

>  <Molecule Name 2>
BTM03598

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-3-15(10(5-9)11-6-12(24)19(26)20(27)18(11)25)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MJVNECBXSFGNGS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03598

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 5.9999 0.0 0
M  V30 2 C 6.4951 4.4999 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 5.1961 3.7499 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 C 5.1961 2.2499 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 6.4951 1.4999 0.0 0
M  V30 11 Cl 7.7942 6.75 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 11.6913 4.4999 0.0 0
M  V30 15 Cl 6.4951 0.0 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 12.9903 3.7499 0.0 0
M  V30 20 Cl 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 15.5884 -0.7499 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 3.8971 -4.5 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 2 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHaRHLBGHcrHRbLhcHhheEhhmDbcDhildhiXqIXEA@qUUUUSMUMSB@@@ !BOwz}u{vH?M\?_c}~o]\@_kvHOwxBu?rH?M\?_gwW@Gx@_`A~?M_|b@A~oXc|bC}~?Hb}b@A~oXc|bOrH@Gx@_kvH?M_|bKvH@Gx

>  <Molecule Name>
BTM03599

>  <Molecule Name 2>
BTM03599

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-1-2-10(24)9(5-8)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,17,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YLXYKMHZLNZOCB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.8265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03599

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 6.0621 -1.9999 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 O 6.9282 -4.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 8.6602 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOLjackgolbbbTTVLRVrTRbfTSGBadRTvsPTQ@PEUUTuAPLH@ !B_`BH?M_|_`BHoWx@u?rH?Gx?bOsW?Hb}o`BWOXc|E?sw?O\}UwpwwPF?e?sWO[z@m{w~wy_|U?qH_]\}ust

>  <Molecule Name>
BTM03600

>  <Molecule Name 2>
BTM03600

>  <InChI>
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
DFIUUCDSSKATFP-NAWGKQCDSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03600

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0 CFG=2
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 -6.4999 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -7.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 20
M  V30 35 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOBfackgolbbbTTVLRRVbRffTSGBadVTvsPTQ@PQUUTuAPLH@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW?Hb}o`BWoXc|E?sw?Hb}C{wp?G{_UwrHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM03601

>  <Molecule Name 2>
BTM03601

>  <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
BDCRTIDKZGEVEN-NAWGKQCDSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C=C4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03601

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C 6.9282 2.4999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O 7.7942 2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 21 25
M  V30 35 1 24 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NI@hfmckgodfYYg^VWY{VVNECBanef`hbHJ`jJijB`XP@ !B_`BH@m\B_`BH_Wx@upJH@gx?bOsW?Ha}bGv~@I^}bOsp?G{_E?sw?Hb}uwwp_P~}bOq~w{x?Uwq~@Hb}bKt

>  <Molecule Name>
BTM03602

>  <Molecule Name 2>
BTM03602

>  <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)/t12-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
ZTQGTBHHQGGBSV-UVEPFSSFSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)C4=CC=C(C=C4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03602

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0 CFG=1
M  V30 13 O -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -4.3301 -1.9999 0.0 0
M  V30 16 C -3.4641 -3.4999 0.0 0
M  V30 17 C -4.3301 -2.9999 0.0 0
M  V30 18 C -5.1961 -1.4999 0.0 0
M  V30 19 O -3.4641 -4.4999 0.0 0
M  V30 20 C -5.1961 -3.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 O -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 10 11
M  V30 25 1 16 17
M  V30 26 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@J@HHpPrZ}@DYIH]DeeDeDehiJ|DkUj@Bj`PbHaj@@ !BmH]K~w@BMspH@uA|?g}H_]C}?g?p__A|_g?p__C}_g?p_Gy?|Gwp_Wy?|Gspo@

>  <Molecule Name>
BTM03603

>  <Molecule Name 2>
BTM03603

>  <InChI>
InChI=1S/C15H12O8S/c16-9-5-11(17)15-12(18)7-13(22-14(15)6-9)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)/t13-/m0/s1

>  <InChiKey>
LQAWJBRSYCPTLK-ZDUSSCGKSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12O8S

>  <Major_Isotope_Mass>
352.025288

>  <ALogP>
2.0323

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03603

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 C 11.6913 4.4999 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 C 11.6913 6.0 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 11.6913 1.4999 0.0 0
M  V30 12 C 14.2894 1.4999 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 12
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHTbCHapHBbLbbbbbabebjbTTvRTTlxt|b`b@bHbjfZjZf@@@ !BbKvH?Gx?_`BHo]^}bKvH?M\BbOq~Oxb}_`CWoWx@b@KW@m\Bu{wW@gx?u{vHo]^}_c?W?Gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM03604

>  <Molecule Name 2>
BTM03604

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(24)19(26)17(9)18-14(5-3-11(25)20(18)27)37-8-13(21(34)29-7-16(32)33)30-15(31)6-4-12(28)22(35)36/h1-3,5,12-13H,4,6-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DKRPMNISBWBDPM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03604

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 6.0621 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 4.3301 5.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 12
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHTbCHarHBBLbbbbbabearbTTvRTTlxt|b`b@bHbjfZjZf@@@ !B_c~Ho]^}bOq~O}_|_c~HoWx@bKwWoWx?b@KW?Hc|bKu~@H`BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03605

>  <Molecule Name 2>
BTM03605

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-11(25)19(26)17(9)18-10(24)3-5-14(20(18)27)37-8-13(21(34)29-7-16(32)33)30-15(31)6-4-12(28)22(35)36/h1-3,5,12-13H,4,6-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YMUHSAAAMFMZSG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03605

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 11.6913 4.4999 0.0 0
M  V30 6 C 14.2894 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 C 10.3923 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 15.5884 3.7499 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.7499 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 12.9903 -2.25 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 14.2894 -2.9999 0.0 0
M  V30 33 O 11.6913 -3.0 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 12
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHTbC@arHbbLbbbbbabaTIbTTvRTTlxt|R`b@bHhjfZjZf@@@ !BupKW_Wx@_c?W@h`BupKW_Xb}u{u~@M_|_c~H?Gx?u{wWoXb}u?sWoWx@u?rH@m\B_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03606

>  <Molecule Name 2>
BTM03606

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-3-11(25)19(27)17(9)18-10(24)2-4-12(26)20(18)37-8-14(21(34)29-7-16(32)33)30-15(31)6-5-13(28)22(35)36/h1-4,13-14H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HDIFLCRDIUKGDE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03606

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHarHBBDhcHhhhhhxiidUDhildhiYqIyE@TPuUUUSMUMSB@@@ !B_c~H_]]}_c~H?M_|_c~H_]]}_`BH_]_|b@I~Oxc|_`BH_Xa}b@I~@Hc|u?rH_]]}_`A~Oxc|b@JH_Wx@bOsW@h`B_`BH_Wx?bOp

>  <Molecule Name>
BTM03607

>  <Molecule Name 2>
BTM03607

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-1-2-9(24)18(26)16(8)17-19(27)10(25)5-13(20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-13,19H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NZYQBORXMHUFDG-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=CC=C2Cl)Cl)Cl)C(C(=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03607

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
FZFUUSROAHKTTF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.1243 2.4999 0.0 0
M  V30 2 C 11.2583 2.9999 0.0 0
M  V30 3 C 11.2583 3.9999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 Br 12.1243 4.4999 0.0 0
M  V30 6 C 10.3923 4.4999 0.0 0
M  V30 7 C 9.5262 2.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Br 8.6602 2.4999 0.0 0
M  V30 10 O 8.6602 4.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Br 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Br 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidYAe`XRZPLPcDDqKLRHHRqLbbbrVTTVRVTRbfrRbecGG`TDATDAUULuTuL@@@ !B_c?WoXb}upI~Owx?bKvHoWx?bKu~Oxc|u{vH_Xa}bOrH?Hb}bKvH?Hb}_`BH?M\Bb@I~@Hb}_`BH?H`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03608

>  <Molecule Name 2>
BTM03608

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-11(25)16(5-10(9)24)37-17-6-18(13(27)4-12(17)26)38-8-15(21(34)29-7-20(32)33)30-19(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WYWIHFFDVDYIBS-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.5698

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03608

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

>  <Precursor_InChIKey>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 7.4999 0.0 0
M  V30 2 C 9.5262 6.9999 0.0 0
M  V30 3 C 8.6602 7.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 Br 8.6602 8.4999 0.0 0
M  V30 6 C 7.7942 6.9999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 O 6.9282 5.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Br 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidYAe`XRZPLPcDDqKLRKDRBLbbbrVTTVRrTRbfrRbecGG`TDATDAUULuTuL@@@ !B_`BH@m\BbKu~@Gx@u?sW@gx@upI~@M^}b@KW?M_|u{wWo]_|u{wW@m^}_`CW?Hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03609

>  <Molecule Name 2>
BTM03609

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-11(25)16(4-10(9)24)37-17-5-13(27)18(6-12(17)26)38-8-15(21(34)29-7-20(32)33)30-19(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VFCRYGZIBLJHPW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.5698

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03609

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

>  <Precursor_InChIKey>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 Br 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 Br 5.1961 4.5 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 Br 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Br 8.6602 4.4999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidYAe`XRZPLPcDDqK@aKDJqLbbbrVTTRRRtrbfrRbecGGdTDATDDUULuTuL@@@ !Bu{u~O}_|bGwWo]^}u?sW?M^}u?sWoWx@_c?W?M_|u{u~@Gx@upKW?Gx@u{wW?Gx?upKWoWx@u{wW?M\B_`A~@M^}bOsW?M^}_`@

>  <Molecule Name>
BTM03610

>  <Molecule Name 2>
BTM03610

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-13(27)16(4-10(9)24)37-17-5-11(25)12(26)6-18(17)38-8-15(21(34)29-7-20(32)33)30-19(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RZBNABOTFCXOOW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.5698

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03610

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC(=C(C=C1Br)Br)Br)C2=C(C=C(C(=C2)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

>  <Precursor_InChIKey>
RZXIRSKYBISPGF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.2426 3.6159 0.0 0
M  V30 2 C 0.6493 2.7024 0.0 0
M  V30 3 O 1.6275 2.4945 0.0 0
M  V30 4 C 0.1493 1.8364 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0 CFG=1
M  V30 6 O -0.8451 1.7318 0.0 0
M  V30 7 C 0.8185 1.0932 0.0 0
M  V30 8 C 2.598 1.0 0.0 0 CFG=1
M  V30 9 O 0.6105 0.1151 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 2.5 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 4.3301 -2.0 0.0 0
M  V30 17 O 4.3301 0.9999 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 -3.0 0.0 0
M  V30 20 C 5.1961 -1.5 0.0 0
M  V30 21 O 6.0621 0.0 0.0 0
M  V30 22 O 3.4641 -3.5 0.0 0
M  V30 23 O 5.1961 -3.5 0.0 0
M  V30 24 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 8 5
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 5 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HhJQkAKUoTfV]m[YmdcHyZijjjjijdDgH@ !BpFgDeIKwbMw]u|CvlIJTfqbcshBpdkBRS`@Xh{@Rd]?PDlz@FJOhhr_llIJpD`

>  <Molecule Name>
BTM03611

>  <Molecule Name 2>
BTM03611

>  <InChI>
InChI=1S/C12H16O12/c13-1-2(8-5(16)6(17)11(21)23-8)22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m0/s1

>  <InChiKey>
YCLXUCFFOKFMCM-YLMFWJIYSA-N

>  <SMILES>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O12

>  <Major_Isotope_Mass>
352.064176

>  <ALogP>
-3.404

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03611

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_SMILE>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)O

>  <Precursor_InChI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <Precursor_InChIKey>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_Major_Isotope_Mass>
176.032

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0412 -0.7318 0.0 0
M  V30 2 C 5.0467 -0.8364 0.0 0
M  V30 3 O 4.3776 -0.0932 0.0 0
M  V30 4 C 4.5467 -1.7024 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 6 O 4.9535 -2.6159 0.0 0
M  V30 7 C 3.5686 -1.4945 0.0 0
M  V30 8 C 2.598 0.0 0.0 0 CFG=1
M  V30 9 O 2.8254 -2.1636 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 8 5
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 5 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HhJVkAKUo\bbTVTJTRbfTQFQruSUUUUSUHINP@ !B~Ho@QiD?oE]W?UCu@IEFgqJO[N`@dVshKUB@dVqhD`~ljBtp`ID@DS?N[FalZ@

>  <Molecule Name>
BTM03612

>  <Molecule Name 2>
BTM03612

>  <InChI>
InChI=1S/C12H16O12/c13-2(8-5(16)6(17)11(21)23-8)1-22-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-4,7-9,12-18H,1H2,(H,19,20)/t2-,3?,4?,7?,8+,9?,12?/m0/s1

>  <InChiKey>
SDBQOPDKGPTEFA-YLMFWJIYSA-N

>  <SMILES>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](COC2OC(C(O)=O)C(C(C2O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O12

>  <Major_Isotope_Mass>
352.064176

>  <ALogP>
-3.404

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03612

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_SMILE>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)O

>  <Precursor_InChI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <Precursor_InChIKey>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_Major_Isotope_Mass>
176.032

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0 CFG=2
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0 CFG=1
M  V30 10 O -0.9135 -0.0932 0.0 0
M  V30 11 C -0.1045 -1.4945 0.0 0
M  V30 12 C -1.5826 -0.8364 0.0 0
M  V30 13 O 0.6386 -2.1636 0.0 0
M  V30 14 C -1.0826 -1.7024 0.0 0
M  V30 15 O -2.5771 -0.7318 0.0 0
M  V30 16 O -1.4894 -2.6159 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpSdcN|@HrRPySQJKZlmUUTmHXaP@ !B_yGyPIE?dAKOKYE?jAOOK_\BzS|{ZvP{owD?Ycww

>  <Molecule Name>
BTM03613

>  <Molecule Name 2>
BTM03613

>  <InChI>
InChI=1S/C6H8O9S/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H,11,12,13)/t2-,5+/m0/s1

>  <InChiKey>
GGEGCVHZXIZFBY-JLAZNSOCSA-N

>  <SMILES>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O9S

>  <Major_Isotope_Mass>
255.988903

>  <ALogP>
-1.8081

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03613

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_SMILE>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)O

>  <Precursor_InChI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <Precursor_InChIKey>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_Major_Isotope_Mass>
176.032

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0 CFG=1
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 2.541 -2.0877 0.0 0
M  V30 10 C 0.923 -2.0877 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 C 2.232 -3.0388 0.0 0
M  V30 13 O -0.028 -1.7787 0.0 0
M  V30 14 C 1.232 -3.0388 0.0 0
M  V30 15 O 2.8198 -3.8478 0.0 0
M  V30 16 O 0.6442 -3.8478 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpPRcN|@HrRPzJIJ[ZlmUUTmHhfP@ !B@LzzGx|ms`BQOx|mzFNw@ne_tAI[JqQ[wwE_Ycvw

>  <Molecule Name>
BTM03614

>  <Molecule Name 2>
BTM03614

>  <InChI>
InChI=1S/C6H8O9S/c7-1-2(15-16(11,12)13)5-3(8)4(9)6(10)14-5/h2,5,7-9H,1H2,(H,11,12,13)/t2-,5+/m0/s1

>  <InChiKey>
GBUGPQLLYJOXMM-JLAZNSOCSA-N

>  <SMILES>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O9S

>  <Major_Isotope_Mass>
255.988903

>  <ALogP>
-1.8081

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03614

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_SMILE>
[C@@H]1(OC(C(=C1O)O)=O)[C@H](CO)O

>  <Precursor_InChI>
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

>  <Precursor_InChIKey>
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

>  <Precursor_Major_Isotope_Mass>
176.032

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.0159 7.1418 0.0 0
M  V30 2 C 7.4282 6.3328 0.0 0
M  V30 3 C 6.4282 6.3328 0.0 0
M  V30 4 C 7.7372 5.3817 0.0 0 CFG=1
M  V30 5 Cl 5.8404 7.1418 0.0 0
M  V30 6 C 6.1191 5.3817 0.0 0 CFG=1
M  V30 7 Cl 8.7362 5.4257 0.0 0
M  V30 8 C 6.9282 4.7939 0.0 0
M  V30 9 C 7.5803 4.1024 0.0 0 CFG=1
M  V30 10 Cl 5.1201 5.4257 0.0 0
M  V30 11 C 6.276 4.1024 0.0 0 CFG=2
M  V30 12 Cl 6.502 3.7742 0.0 0
M  V30 13 Cl 7.3543 3.7742 0.0 0
M  V30 14 C 7.7372 3.0877 0.0 0 CFG=1
M  V30 15 C 6.1191 3.0877 0.0 0
M  V30 16 Cl 8.6882 2.7787 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 9 11
M  V30 39 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 9 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\FA@Bah^io`\RPH`bHXbIHcRHLbOHbHHrJJJSSQXpiJIQSYIQRrc`QQpJZjjjjjjYjijZjcBTPRJJr@@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_qLVxvgcyjgcuPKS_bW\twxewBVCtwxZ`}M~IXLewBVCtw{S_bW\I]pe`qk\twxe`rW\

>  <Molecule Name>
BTM03615

>  <Molecule Name 2>
BTM03615

>  <InChI>
InChI=1S/C20H22Cl7N3O6S/c21-13-9(3-6-12(13)19(25)15(23)14(22)18(6,24)20(19,26)27)37-5-8(16(34)29-4-11(32)33)30-10(31)2-1-7(28)17(35)36/h6-9,12-13H,1-5,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t6-,7?,8?,9?,12-,13-,18-,19+/m0/s1

>  <InChiKey>
KXLNXQVIXHGCFD-VSSNGQJTSA-N

>  <SMILES>
[C@H]12[C@H](CC([C@@H]1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Cl7N3O6S

>  <Major_Isotope_Mass>
676.9049

>  <ALogP>
0.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03615

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIWJNBZANLAXMG-MPPHZFHBSA-N

>  <Precursor_SMILE>
[C@H]1(C[C@H]2[C@@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8-,9+/m0/s1

>  <Precursor_InChIKey>
BIWJNBZANLAXMG-MPPHZFHBSA-N

>  <Precursor_Major_Isotope_Mass>
405.7977

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.8699 3.4876 0.0 0
M  V30 2 C 9.9189 3.7966 0.0 0
M  V30 3 C 9.6098 4.7477 0.0 0
M  V30 4 C 9.1098 3.2088 0.0 0 CFG=1
M  V30 5 Cl 10.1976 5.5567 0.0 0
M  V30 6 C 8.6098 4.7477 0.0 0 CFG=1
M  V30 7 Cl 9.4604 2.2723 0.0 0
M  V30 8 C 8.3008 3.7966 0.0 0
M  V30 9 C 7.8447 2.9627 0.0 0 CFG=1
M  V30 10 Cl 8.343 5.7114 0.0 0
M  V30 11 C 7.4416 4.2032 0.0 0 CFG=2
M  V30 12 Cl 7.1993 3.8868 0.0 0
M  V30 13 Cl 7.4627 3.0762 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.4282 4.0388 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.1191 3.0877 0.0 0 CFG=1
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 5.1681 2.7787 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 17 14
M  V30 17 1 16 18
M  V30 18 1 17 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 9 11
M  V30 39 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 9 11 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\FA@Bah^io`\RPH`bHXbIHcRHLbO@aJHrJJJSSQXsIZIQSYIQRrc`QQpJZjjjjjjYjijZjcBTPRJHJ@@ !BavI~LH]mvFJGXgxOmXbGXgxpavvs_?^NuxWWvhUW`xRwjP}~aU^wjXsKaU_pyhUWcLnwjXsKaU^EU{^imzfLr}NTaU^Lr{^i

>  <Molecule Name>
BTM03616

>  <Molecule Name 2>
BTM03616

>  <InChI>
InChI=1S/C20H22Cl7N3O6S/c21-7-3-6-12(19(25)15(23)14(22)18(6,24)20(19,26)27)13(7)37-5-9(16(34)29-4-11(32)33)30-10(31)2-1-8(28)17(35)36/h6-9,12-13H,1-5,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t6-,7+,8?,9?,12-,13?,18-,19+/m0/s1

>  <InChiKey>
XLJPIZAAXJXWBD-QXAFYJKSSA-N

>  <SMILES>
[C@H]12[C@H](C[C@H](C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Cl7N3O6S

>  <Major_Isotope_Mass>
676.9049

>  <ALogP>
0.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03616

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIWJNBZANLAXMG-MPPHZFHBSA-N

>  <Precursor_SMILE>
[C@H]1(C[C@H]2[C@@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5-,8-,9+/m0/s1

>  <Precursor_InChIKey>
BIWJNBZANLAXMG-MPPHZFHBSA-N

>  <Precursor_Major_Isotope_Mass>
405.7977

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 3.9999 0.0 0
M  V30 2 C -0.866 2.9999 0.0 0
M  V30 3 O 0.0 2.4999 0.0 0
M  V30 4 C -1.732 2.4999 0.0 0
M  V30 5 O -1.732 1.5 0.0 0
M  V30 6 C -2.598 3.0 0.0 0
M  V30 7 C -2.598 1.0 0.0 0
M  V30 8 O -2.598 4.0 0.0 0
M  V30 9 C -3.4641 2.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -3.4641 1.5 0.0 0
M  V30 12 O -4.3301 3.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -4.3301 1.0 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -2.6578 -2.1445 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.538 -2.9781 0.0 0
M  V30 22 C -2.7623 -3.139 0.0 0
M  V30 23 C -5.9392 -2.1691 0.0 0
M  V30 24 C -5.5325 -3.0826 0.0 0
M  V30 25 C -3.6759 -3.5457 0.0 0
M  V30 26 C -6.9338 -2.0646 0.0 0
M  V30 27 C -6.1203 -3.8916 0.0 0
M  V30 28 C -7.5216 -2.8736 0.0 0
M  V30 29 C -7.1148 -3.7871 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 9 11
M  V30 30 2 19 20
M  V30 31 2 22 25
M  V30 32 2 23 24
M  V30 33 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekhPN@@@DBNIMKDfyYm^yYvwQEDljafnmcfjjjh@@J@B@@@@ !B_Lc]bH@A`m_|J@BAwXb@@TKW?Bc|rDBA`@EBuwsHHK{m}xAAWAb\auqgXBTPznvwb@Hh_\a}b@H

>  <Molecule Name>
BTM03617

>  <Molecule Name 2>
BTM03617

>  <InChI>
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9,17-20,22-25H,(H,26,27)

>  <InChiKey>
LAPWJBRTIPLPOZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C2C3=C(C=4C(C3=CC=C2)=CC=CC4)C=C1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18O7

>  <Major_Isotope_Mass>
394.105253

>  <ALogP>
2.003

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03617

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PQWYZWVBXAOHOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C2C3=C(C=4C(C3=CC=C2)=CC=CC4)C=C1

>  <Precursor_InChI>
InChI=1S/C16H10O/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9,17H

>  <Precursor_InChIKey>
PQWYZWVBXAOHOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 C 10.3923 4.4999 0.0 0
M  V30 14 C 9.5262 5.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 10.3923 5.4999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 11.2583 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 9
M  V30 36 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPH`bHtBHhcHhhieLdedieEMdeEKNAKOHH`BBJjYjijX@@@ !BM{wW_Ox?o`@woXa}M{w~Ot`B_k|woXb}bKwW_C{_M{tHo]]|?c|woXa}M{w~O}]|?c|woS^}uwsW_Ox?o`@wo_x?uwp

>  <Molecule Name>
BTM03618

>  <Molecule Name 2>
BTM03618

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)14-7-13(8-15(24)20(14)25)35-10-17(21(32)27-9-19(30)31)28-18(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
KYNUAYRTWXUWFL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03618

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

>  <Precursor_InChIKey>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 Cl 2.598 6.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@@jobnkghTPH``HlbFhcHhhhdiddilheLTeEKNIODhHb@hJIijijX@@@ !Bo`BH@m_|bGv~@M^}o`BH@m_|?m?W?Ha}o`CW_]]}b@K~O}\BbGwWoXa}uww~Ox`B?c~H_Xa}b@JH@ox?o`BH__x?b@H

>  <Molecule Name>
BTM03619

>  <Molecule Name 2>
BTM03619

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)14-7-13(24)8-17(20(14)25)35-10-16(21(32)27-9-19(30)31)28-18(29)6-5-15(26)22(33)34/h1-4,7-8,15-16H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
HYUYGWKJBZCYQL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03619

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

>  <Precursor_InChIKey>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 7.7942 3.75 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 Cl 10.3923 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 O 9.0932 -3.0 0.0 0
M  V30 24 C 6.4951 -2.9999 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 Cl 3.8971 1.5 0.0 0
M  V30 27 C 6.4951 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 3.8971 -4.4999 0.0 0
M  V30 33 C 5.1961 -6.75 0.0 0
M  V30 34 O 6.4951 -7.5 0.0 0
M  V30 35 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 10
M  V30 36 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@GBolfkghTPH``HTbIhcHhhdhdhXdeEieeeEKFIHjhHJJB`fFjijX@@@ !Bu{w~O}_|bGwWo]^}b@K~O}_|u?rHo\b}M{vH@ox?_c}~Oxa}u{vH_Y]}?c~H@ox?oc~H_Xa}b@JH@ox?o`BHo_x?b@H

>  <Molecule Name>
BTM03620

>  <Molecule Name 2>
BTM03620

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)14-7-13(24)8-15(25)20(14)35-10-17(21(32)27-9-19(30)31)28-18(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
REEUADQWPYDDMX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03620

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

>  <Precursor_InChIKey>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.0621 6.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 7.4999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 9
M  V30 36 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPH`bHtbO@cHhhieLeldheEMdeEKNAKGHH`B@jjYjijX@@@ !B_`BH@m\BbGu~@M^}_`CW@gx?upI~@M]}uwwW@m^}upKWo]_|_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM03621

>  <Molecule Name 2>
BTM03621

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-7-14(20(25)15(24)8-12)11-1-3-13(4-2-11)35-10-17(21(32)27-9-19(30)31)28-18(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
DSUGQPZVEBREEK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03621

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

>  <Precursor_InChIKey>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 Cl 5.1961 4.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 6 7
M  V30 37 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHaRHLBGHbJHrJIKJJJZIGQJJ[IJJVTLV^P@SUUUULuTuLH@@ !B?`CH?C_|_`A~@I\Bo`BH@m_|bGv~@M^}o`BH?M_|u?sW?M^}u?s~O}^}bGwWo_x?u?s~O}^}u{wW?M_|?c~~@M^}?c?W?@

>  <Molecule Name>
BTM03622

>  <Molecule Name 2>
BTM03622

>  <InChI>
InChI=1S/C22H23Cl4N3O6S/c23-11-3-1-10(2-4-11)18-19(26)12(24)7-13(25)20(18)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,12,14-15,20H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UPZFSQCTIJHOFP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl4N3O6S

>  <Major_Isotope_Mass>
597.006167

>  <ALogP>
1.9208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03622

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)10-5-9(14)6-11(15)12(10)16/h1-6H

>  <Precursor_InChIKey>
CITMYAMXIZQCJD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 14.2894 4.4999 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 Cl 10.3923 8.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.2499 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 7.7942 -5.2499 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.4999 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbpHbbLhcHhhiheKDeDkDhildhiXqIxeAAQAAQUSMUMS@@@@ !Bu{u~O}\BbKwWo]^}_`A~O}\BupKW@hc|u{u~@Gx@upKW@hc|b@KWo]\B_c?WoXa}u{u~O}\B_c?Wo]^}u?sW@gx?_`CWoWx?u?p

>  <Molecule Name>
BTM03623

>  <Molecule Name 2>
BTM03623

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17-10(24)5-11(25)18(27)19(17)28)20(12(26)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ABFIBUBNBLTUHI-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03623

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHBBDhcHhhiheKEhdUDhildhiXqIyEAAQAAEUSMUMS@@@@ !B_`CW@hc|u{u~@Gx@bKwW?Hc|b@JH@gx?_`BH_Xa}b@I~Owx?bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03624

>  <Molecule Name 2>
BTM03624

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17-10(24)5-11(25)19(27)20(17)28)18(26)14(4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YJIHUVVVWQPHGY-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03624

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 Cl 11.2583 5.9999 0.0 0
M  V30 10 C 9.5262 5.9999 0.0 0
M  V30 11 Cl 7.7942 5.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHBbD`cHhhiheKEhbeDhildhiXqIyEAAQAAEUSMUMS@@@@ !BupKWoWx@_c?W?M_|bOsWoWx@_`A~@Hb}u?rH?H`B_`BHoXb}bOrHoX`B_c~Ho]^}bKu~Oxc|_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03625

>  <Molecule Name 2>
BTM03625

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-12(25)19(27)20(28)17(10)9-3-8(4-11(24)18(9)26)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WWWFGZGGTBQEPQ-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03625

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 3.4641 4.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 4.3301 7.0 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 23 Cl 2.598 4.0 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 11
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@DidQe`XRZPH``HdbMHcrHJbFhcHhhheDhkDihdiYldhiXpiEUAATPTEQSMUMS@@@@ !B_`CW@hc|u{u~@Gx@bKwW@m\BbOrH?H`B_c?WoWx@bGvH_]\B_c~H@gx?_c?WoXb}u{u~O}\B_c?Wo]^}upKW?Gx?_`CWoWx?upH

>  <Molecule Name>
BTM03626

>  <Molecule Name 2>
BTM03626

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(27)11(25)4-8)17-10(24)5-12(26)20(19(17)28)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AABJHNQJFAQPOI-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03626

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 8.6602 7.4999 0.0 0
M  V30 20 C 6.9282 7.4999 0.0 0
M  V30 21 Cl 5.1961 7.5 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDBEHarHRbBhcHhhiheDXeheJhildhiXqHEeAAQAPTUSMUMS@@@@ !BupKWoWx@_c?W?M_|b@KWoWx@_`A~@Hb}u?sW@h`Bb@KWoWx@bKvH_]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM03627

>  <Molecule Name 2>
BTM03627

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(26)11(25)4-8)17-10(24)5-14(19(27)20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
KGIVPHOEYFVEFP-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03627

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 Cl 11.6913 1.5 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Cl 14.2894 0.0 0.0 0
M  V30 20 C 15.5884 2.2499 0.0 0
M  V30 21 Cl 16.8874 4.4999 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 7.7942 -5.25 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 1.299 0.0 0.0 0
M  V30 36 C 2.598 -2.25 0.0 0
M  V30 37 O 3.8971 -3.0 0.0 0
M  V30 38 O 1.299 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbE@arHRbBhcHhhiheBheheJhildhiXqHEeAAQAPTUSMUMS@@@@ !Bu{u~O}_|bKwWo]^}_`A~O}\Bu?sW@hc|u{wWoWx@_`CW@m\BbOrH@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03628

>  <Molecule Name 2>
BTM03628

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(26)10(24)4-8)17-14(5-11(25)19(27)20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OONWXLLXBFPHFT-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03628

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 11.6913 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 Cl 6.4951 6.0 0.0 0
M  V30 19 C 5.1961 3.75 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Cl 3.8971 4.5 0.0 0
M  V30 25 C 5.1961 2.25 0.0 0
M  V30 26 Cl 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 15.5884 -0.7499 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 3.8971 -4.5 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OFdZe`XRZPH``HXbCHbJHzbIhcHhhheBeEMDeMDifdhiYqIdMADQTEPSQMUMS@@@@ !BupI~@M^}bOsW?Gx?upJHo]^}_`BH@m\Bu?rH?Hb}_`CWoWx@_`BH@m_|bOsW@hc|b@I~@Hb}_`BH?Hc|bKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03629

>  <Molecule Name 2>
BTM03629

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(27)11(25)4-8)17-10(24)5-12(26)19(28)20(17)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VSDFUZOPCMQHMS-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03629

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 6.0 0.0 0
M  V30 2 C 14.2894 4.5 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 12.9903 2.25 0.0 0
M  V30 8 C 11.6913 4.5 0.0 0
M  V30 9 Cl 16.8874 1.5 0.0 0
M  V30 10 C 14.2894 1.5 0.0 0
M  V30 11 Cl 11.6913 1.4999 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.25 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 11.6913 -3.0 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 11.6913 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 9.0932 -7.4999 0.0 0
M  V30 39 O 11.6913 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbEHbrH|BHh`jHrJJJZIRqSQHzIQSYIQRqbPIJBBbZjjjifjfia@@@ !Bu?sWoWx@_c?W?M_|bOsWoWx@_`A~@Hb}u?rH?Gx?bOq~@Hb}bKvHoWx?bKwWoXc|u?q~Owx@bKvHoXc|_c~Ho]^}bKu~Oxc|_`BHoP

>  <Molecule Name>
BTM03630

>  <Molecule Name 2>
BTM03630

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-9(25)18(28)19(29)15(7)16-17(27)8(24)4-10(26)20(16)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,8,11-12,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ZJNUAGJOPRYEDW-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C=2C(C(=CC(C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03630

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 3.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHtbCHarHBBDh`jHrJJJYSJJFYKZIQSYIQRs`SrJBHFjjjjifjfia@@@ !BupKWoWx@_c?W@h`BupI~@Ha}_`CW?Gx?b@KW@h`BbKu~@Gx@bOrH@hb}bOq~Owx@u{vHo]\Bb@JH@gx@bKvH@gx?b@JHoWx@upJH@`

>  <Molecule Name>
BTM03631

>  <Molecule Name 2>
BTM03631

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(15(25)9(24)4-7)14-16(26)18(28)19(29)20(17(14)27)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
VCTQLULUHIEGJX-UHFFFAOYSA-N

>  <SMILES>
ClC1C(=C(C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03631

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=CC(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)7(15)2-4)9-6(14)3-8(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
KJBDZJFSYQUNJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 3.9999 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.2583 5.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXbA@crHJbIhcHhhiieheDiieLibdhiYqIEUADQPTEQMMUMS@@@@ !BoX`BbC}~@Gy}bKwW_X`BbC}~Owx@_kvHo]\Bb@JHOwx?_`A~oXb}bKwW@h`?_`JHOwz}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM03632

>  <Molecule Name 2>
BTM03632

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(16(24)18(10)26)9-5-13(19(27)20(28)17(9)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IMSCBMIAKIYBIO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03632

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 8.6602 7.4999 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 6.9282 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXBMHcrHJbIhcHhhihdimDiieLibdhiYqIEUADQPTEQMMUMS@@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M\B_c~H?Gx@u{wWoXb}_`CW?Gx?bOsW@hc|uwu~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03633

>  <Molecule Name 2>
BTM03633

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(16(25)18(10)27)9-5-11(24)20(19(28)17(9)26)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XQEPAXIPRIPKHD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03633

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHcpHbbLhcHhhihYhmDemDhildhiYqHxEADPDDUUSMUMS@@@@ !BbGvH?Gx?_`BHo]]}bKvH?Gx?bKu~@Gx?bOrH@ha}_`A~@H`BbOrH_X`B_c~H_]^}bGu~Ox`B_c~H_Xa}b@JH?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM03634

>  <Molecule Name 2>
BTM03634

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(16(25)18(10)27)9-5-11(24)19(28)20(17(9)26)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OBBFFGUVRXSMQZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03634

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 Cl 11.2583 2.9999 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 Cl 11.2583 0.9999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 34 O 6.9282 -3.5 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OFdZi`XRZPH`bHXBAHbJHzbChcHhhihdUEEDeMMMllhiYqIdMADQTEPSPuUMS@@@@ !Bb@JHoWx@_c~H?M_|bGrHoWx@u{u~@M_|bOsW@m^}_`BHoWx@_`CW?H`BupJH?M_|_`CWoWx@_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03635

>  <Molecule Name 2>
BTM03635

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(16(25)17(10)26)9-5-11(24)18(27)19(28)20(9)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OXPOYLLOMZXAMO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03635

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHBbD`cHhhiicEEhTeDhildhiYqIyEADQAAEUSMUMS@@@@ !B_c?WoXa}u?q~Oxc|_c?WoXa}bKu~Ox`Bu{vH_Xa}_c~H@hb}b@JHoXc|_c~Ho]^}bKu~Ox`B_c~HoXb}bOrH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM03636

>  <Molecule Name 2>
BTM03636

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-9(17(25)20(28)18(10)26)8-1-3-13(19(27)16(8)24)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SGYJFGGJTGWESO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03636

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHBBLhcHhhiicEEidmDhildhiYqIyEADQAAEUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWo]^}u?q~O}^}uwwW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03637

>  <Molecule Name 2>
BTM03637

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(9-5-11(24)18(27)19(28)16(9)25)17(26)20(10)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AXCOTNOLZGDMLZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03637

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbpHbbBhcHhhiicEDeMeLhildhiYqIxeADQAAQUSMUMS@@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@_`BH?M\BbKu~@Gx@b@JH@m\BbKu~@H`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03638

>  <Molecule Name 2>
BTM03638

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(9-5-11(24)17(26)19(28)16(9)25)20(18(10)27)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
QNISBGWAOHCBRZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03638

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 9.0932 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbCHapHBbLh`jHrJJJZFZJZIYFIQSYIQRsbSrJBHajjjjifjfia@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BuwvHo]\B_c~H@gx?u{vHoXb}bKu~Oxc|bKu~@Hc|upJH@gx@bKu~@H`BbOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03639

>  <Molecule Name 2>
BTM03639

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-2-1-7(14(24)15(8)25)13-16(26)17(27)18(28)19(29)20(13)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10,17,20H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WPURDGRNRQTUQJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.6183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03639

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 5.1961 7.5 0.0 0
M  V30 4 C 6.0621 6.0 0.0 0
M  V30 5 Br 5.1961 8.5 0.0 0
M  V30 6 C 4.3301 7.0 0.0 0
M  V30 7 C 5.1961 5.5 0.0 0
M  V30 8 C 4.3301 6.0 0.0 0
M  V30 9 O 5.1961 4.4999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Br 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Br 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Br 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidQAe`XRZPLPcDLqGLPHHrqLbbbrrbbfaRtRbfrRbecGGdTDASUUUULuTuLH@@ !B_c?WoXa}upI~Owx?bKvHoX`BbKu~@Gx?b@KW@h`BbKu~@H`Bb@JHoX`B_c~Ho]^}bKu~Oxc|_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03640

>  <Molecule Name 2>
BTM03640

>  <InChI>
InChI=1S/C22H22Br5N3O7S/c23-10-2-1-9(5-11(10)24)37-19-12(25)6-13(26)20(18(19)27)38-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,12,14-15,20H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FQZHEECRDZJZBY-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=CC(OC2=C(Br)C(C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Br5N3O7S

>  <Major_Isotope_Mass>
866.709532

>  <ALogP>
2.979

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03640

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KXEOYBYEJCRPGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(OC=2C(Br)=CC(Br)=CC2Br)=CC1Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-3-10(16)12(11(17)4-6)18-7-1-2-8(14)9(15)5-7/h1-5H

>  <Precursor_InChIKey>
KXEOYBYEJCRPGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=2
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=2
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSQDKBiNH@ !BbOq~@Hb}u?rH@gx?bOq~@Hb}bGvH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03641

>  <Molecule Name 2>
BTM03641

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11-,12+,13+,14?/m0/s1

>  <InChiKey>
AIZVFWWATYHWFZ-BDEFYMMCSA-N

>  <SMILES>
C1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03641

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=1
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIDqJSd@@ !Bu{wW?Gx?_`CWoXb}u{wW@gx?_c?Wo]_|u{wW?Gx?u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM03642

>  <Molecule Name 2>
BTM03642

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11-,12-,13+,14?/m1/s1

>  <InChiKey>
AIZVFWWATYHWFZ-RJFVCDSASA-N

>  <SMILES>
[C@@H]1(C([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03642

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=2
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIDpjKd@@ !Bb@JH_Wx@_c~H@m\Bb@JHoWx@_`BH@hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03643

>  <Molecule Name 2>
BTM03643

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11+,12-,13-,14?/m0/s1

>  <InChiKey>
AIZVFWWATYHWFZ-SCYRKPGISA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H](C([C@H]1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03643

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 7.7942 3.75 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 Cl 12.9903 6.75 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 14.2894 4.5 0.0 0
M  V30 15 C 12.9903 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 6.0 0.0 0
M  V30 18 C 15.5884 3.75 0.0 0
M  V30 19 Cl 11.6913 1.4999 0.0 0
M  V30 20 C 14.2894 1.5 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 16.8874 4.5 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 C 7.7942 -2.25 0.0 0
M  V30 26 O 11.6913 0.0 0.0 0
M  V30 27 N 10.3923 -2.25 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 6.4951 -3.0 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 6.4951 -4.5 0.0 0
M  V30 32 C 11.6913 -4.5 0.0 0
M  V30 33 C 5.1961 -5.25 0.0 0
M  V30 34 O 12.9903 -5.25 0.0 0
M  V30 35 O 10.3923 -5.25 0.0 0
M  V30 36 N 3.8971 -4.5 0.0 0
M  V30 37 C 5.1961 -6.75 0.0 0
M  V30 38 O 6.4951 -7.5 0.0 0
M  V30 39 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@BelYmhTZVPH`bHXbAHaPHBbDhajHrJJJZ[IQJJJZEPsYIQRsbSKjBHbhJHjIfjfi`@@@ !B_c~Ho]]}bOq~O}_|_c~Ho]]}u{u~O}_|uwvHo]^}u?q~Oxc|_c?W?Gx?u{vHo]^}bKwWoWx?upI~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM03644

>  <Molecule Name 2>
BTM03644

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-2-8(24)15(25)13(7)14-16(26)17(27)18(28)19(29)20(14)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
HEHDSJWTCLTTCN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03644

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 Cl 11.6913 9.0 0.0 0
M  V30 20 C 14.2894 9.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 16.8874 6.0 0.0 0
M  V30 24 C 15.5884 8.25 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@BelYmhTZVPH`bHXbA@`rHBbDhajHrJJJZYIQZJJZEPsYIQRsbSKjBHbhJHjIfjfi`@@@ !BoX`BbC}~@Gy}bKwW_Xc|bC}~Owx@_kvH_Xb}upJH@h`?_osWOwx@_kvHoXb}upJHOwxBbKvH@Gz}b@JH@h`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM03645

>  <Molecule Name 2>
BTM03645

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-2-8(24)15(25)13(7)14-16(26)18(28)19(29)20(17(14)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PTLZWQHZRNKEOC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03645

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.9903 8.2499 0.0 0
M  V30 18 C 11.6913 10.4999 0.0 0
M  V30 19 Cl 7.7942 8.25 0.0 0
M  V30 20 C 9.0932 10.5 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 12.9903 11.2499 0.0 0
M  V30 24 C 10.3923 11.25 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@BelYmhTZVPH`bHXBMH`rHBbDhajHrJJJZIIQFJJZEPsYIQRs`SKjBHJhJHjIfjfi`@@@ !Bu?sWoWx@_c?W@hc|u?q~@M]}bKu~@M_|upI~Oxc|_`CWoXa}u{vHoWx@u?q~Oxc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03646

>  <Molecule Name 2>
BTM03646

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-2-8(24)15(25)13(7)14-16(26)18(28)20(19(29)17(14)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
XYSVWNXCAORZHD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.182

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03646

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 7.7942 0.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 4.0 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -0.4999 0.0 0
M  V30 25 C 6.9282 -1.5 0.0 0
M  V30 26 O 5.1961 -1.4999 0.0 0
M  V30 27 N 4.3301 0.0 0.0 0
M  V30 28 O 6.0621 -1.9999 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 3.4641 -0.4999 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 8.6602 -3.5 0.0 0
M  V30 34 O 1.732 -0.4999 0.0 0
M  V30 35 O 2.598 1.0 0.0 0
M  V30 36 N 9.5262 -3.0 0.0 0
M  V30 37 C 8.6602 -4.5 0.0 0
M  V30 38 O 7.7942 -5.0 0.0 0
M  V30 39 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\b@`aJHrJJJZ[ZJJZJjIQSYIQRsbRKJBHb`bHjifjfi`@@@ !BupKWoWx@_c?W?H`Bu?sWoWx@_`CW@gx@u{vH@m_|_c?W?Gx@u{wWoWx?u{vHo]\Bb@I~Owx@u{wWo]\B_c?WoXb}u{u~O}\B_`CWoP

>  <Molecule Name>
BTM03647

>  <Molecule Name 2>
BTM03647

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-3-10(13(15(7)24)14-16(25)18(27)20(29)19(28)17(14)26)39-6-9(21(36)31-5-12(34)35)32-11(33)4-2-8(30)22(37)38/h1,3,8-9H,2,4-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
YNNRUHQHWXIBCA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03647

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 Cl 4.3301 2.9999 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\b@haHHrJJJZ[ZJJZGJIQSYIQRsbRKJBHb`bHjifjfi`@@@ !Buwu~O}_|bGwWoWx@u{u~O}_|u?sW_]\B_c}~@M^}bGwWo]_|_c?Wo]_|u{u~@Gx?bOsW?Ha}u{wWoWx?u?sWoWx@u{wW?Gx?bGwWoP

>  <Molecule Name>
BTM03648

>  <Molecule Name 2>
BTM03648

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-3-10(15(24)13(7)14-16(25)18(27)20(29)19(28)17(14)26)39-6-9(21(36)31-5-12(34)35)32-11(33)4-2-8(30)22(37)38/h1,3,8-9H,2,4-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
MCIHGTJGPITMFJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03648

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 11.6913 1.4999 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 C 10.3923 3.7499 0.0 0
M  V30 14 C 11.6913 5.9999 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 12.9903 6.7499 0.0 0
M  V30 18 C 10.3923 6.7499 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.75 0.0 0
M  V30 21 C 9.0932 6.0 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 5.1961 -2.25 0.0 0
M  V30 32 C 12.9903 -2.25 0.0 0
M  V30 33 C 3.8971 -2.9999 0.0 0
M  V30 34 O 14.2894 -2.9999 0.0 0
M  V30 35 O 11.6913 -3.0 0.0 0
M  V30 36 N 2.598 -2.2499 0.0 0
M  V30 37 C 3.8971 -4.5 0.0 0
M  V30 38 O 5.1961 -5.2499 0.0 0
M  V30 39 O 2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\B@hcJHrJJJZ[ZJJIPfIQSYIQRsbRHjBHb`bJJifjfi`@@@ !Buwu~O}\BbGwW_Wx@uwu~O}_|u?sW_]\B_c}~@M]}bGwW_]\Bu?q~Owx@upJH@m]}bGu~@Gx?upKW@m]}_`CW@h`BupI~@M]}_c?W@`

>  <Molecule Name>
BTM03649

>  <Molecule Name 2>
BTM03649

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-1-2-8(24)20(13(7)14-15(25)17(27)19(29)18(28)16(14)26)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
BJCAJQFQRZIJCB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03649

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 Cl 4.3301 2.9999 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 Cl 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@haHHJbLbbbffvbbffQTRbfrRbegDdVTDQEMUUUTsUSTp`@@ !Buwu~O}_|bGwW_Wx@uwu~O}_|u?sW_Wx?upJH_]]}_`CW_Wx?upKW?M]}_c?W_Xa}upJH@gx?_`CW_]]}u?q~O}]}bGwW_Wx?upI~@M]}

>  <Molecule Name>
BTM03650

>  <Molecule Name 2>
BTM03650

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-6-3-9(15(25)12(14(6)24)13-16(26)18(28)20(30)19(29)17(13)27)40-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-9,14H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
ZATTYKRAJJGUPJ-UHFFFAOYSA-N

>  <SMILES>
C1(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.5784

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03650

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.7288 2.3773 0.0 0
M  V30 2 C 10.7343 2.4819 0.0 0
M  V30 3 C 10.1465 1.6729 0.0 0
M  V30 4 C 10.3275 3.3954 0.0 0
M  V30 5 Cl 10.5532 0.7593 0.0 0
M  V30 6 C 9.152 1.7774 0.0 0
M  V30 7 Cl 10.9153 4.2044 0.0 0
M  V30 8 C 9.333 3.4999 0.0 0
M  V30 9 Cl 8.5642 0.9684 0.0 0
M  V30 10 C 8.7452 2.6909 0.0 0
M  V30 11 O 8.7452 4.309 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.9282 4.5 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 Cl 5.1961 4.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAHcpHrbBhcHhhiildeDddXeEMdeEKNIMC@hhHbJ``jjfZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_CbpXwpyMtDwPc]C_cbpXS]B@tRpXTh|lFHCQS]B@tRpXKAaMtDwP`MG_cbpX`MEMt@

>  <Molecule Name>
BTM03651

>  <Molecule Name 2>
BTM03651

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(13-15(25)16(26)17(27)18(28)19(13)38-9)20(14(6)24)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XBYOARQAEHNQDS-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03651

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.5556 7.0961 0.0 0
M  V30 2 C 4.1434 6.2871 0.0 0
M  V30 3 C 3.7367 5.3736 0.0 0
M  V30 4 C 5.1379 6.3916 0.0 0
M  V30 5 Cl 2.7422 5.269 0.0 0
M  V30 6 C 4.3245 4.5646 0.0 0
M  V30 7 Cl 5.5447 7.3052 0.0 0
M  V30 8 C 5.7257 5.5826 0.0 0
M  V30 9 Cl 3.9177 3.651 0.0 0
M  V30 10 C 5.319 4.6691 0.0 0
M  V30 11 O 6.7202 5.4781 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAHcrHRBLhcHhhiildeEdlheEMdeEKNIMC@hhHbJ``jjfZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_CbpXwpyMtHwPwx{_chwPwxxlFHwP`MFMtBpXwxxlFHwPc]C_cm~NKA`SIxwPKAc_c`

>  <Molecule Name>
BTM03652

>  <Molecule Name 2>
BTM03652

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(13-14(24)16(26)17(27)18(28)19(13)38-9)15(25)20(6)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZPAMBTMGHKJHDN-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03652

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.5344 12.3281 0.0 0
M  V30 2 C 11.9243 10.9578 0.0 0
M  V30 3 C 10.4325 10.801 0.0 0
M  V30 4 C 12.806 9.7443 0.0 0
M  V30 5 Cl 9.5509 12.0145 0.0 0
M  V30 6 C 9.8224 9.4307 0.0 0
M  V30 7 Cl 14.2978 9.9011 0.0 0
M  V30 8 C 12.1959 8.374 0.0 0
M  V30 9 Cl 8.3307 9.2739 0.0 0
M  V30 10 C 10.7041 8.2172 0.0 0
M  V30 11 O 12.806 7.0036 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 Cl 7.7942 6.75 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 C 10.3923 3.7499 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAHcrHRbL`cHhhiildeEedheEMdeEKNIMC@hhHbJ``jjfZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_CbpXwpyMtHwPwxyMtM~NS]@SI}~NTh?_caLgS]@SI}~NwxyMtDwPDr\lFM~NDr]Mt@

>  <Molecule Name>
BTM03653

>  <Molecule Name 2>
BTM03653

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-14-9(3-8-12(15(14)24)13-16(25)17(26)18(27)19(28)20(13)38-8)39-5-7(21(35)30-4-11(33)34)31-10(32)2-1-6(29)22(36)37/h3,6-7H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JICZUKSSEWJGTN-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03653

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 4.0 0.0 0
M  V30 3 C 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.7452 4.309 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 8.7452 2.6909 0.0 0
M  V30 14 C 9.333 3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.152 1.7774 0.0 0
M  V30 17 C 10.3275 3.3954 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 8.5642 0.9684 0.0 0
M  V30 21 C 10.1465 1.6729 0.0 0
M  V30 22 C 10.7343 2.4819 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 10.5532 0.7593 0.0 0
M  V30 27 Cl 11.7288 2.3773 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 13 14
M  V30 41 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@HalUNmhTZVPH`bHXbA@cJHfbEhcHhhiidddeEDeLeMTeEKNICKBjhHbJjBhIjZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zVH@f?jDya~@DwPwpzH@m\BKAc_CdwP_`CWoWx@c]C_cm\Bb@KW@gx@_`BH@h`BupJHoWx@upJH@`

>  <Molecule Name>
BTM03654

>  <Molecule Name 2>
BTM03654

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(15(25)14(6)24)13-19(38-9)17(27)16(26)18(28)20(13)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PQKPPGFZJZTFIF-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03654

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 O 10.7041 8.2172 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.806 7.0036 0.0 0
M  V30 15 C 12.1959 8.374 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 14.2978 6.8469 0.0 0
M  V30 19 C 13.0776 9.5875 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 Cl 14.9079 5.4765 0.0 0
M  V30 24 C 15.1795 8.0604 0.0 0
M  V30 25 C 14.5694 9.4307 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 Cl 16.6713 7.9036 0.0 0
M  V30 30 Cl 15.451 10.6442 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 2 14 15
M  V30 41 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@OJl]BihTZVPH``HXbIHajHNbKhcHhhheLleDdhheMedUEKNEKGNahHbbjhIhFjjZf@@@@ !Bu?q~@M^}bOsW?Gx?upJHoWx@u{uoiXc|[~hSfHb}_`AMtM|NbOsW?Hc|KAc_CdwP_`BHoWx@c]C_chc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03655

>  <Molecule Name 2>
BTM03655

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(15(25)14(6)24)13-16(26)20(18(28)17(27)19(13)38-9)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
MPQMDBYLYGLQSH-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03655

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 10.7041 8.2172 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.806 7.0036 0.0 0
M  V30 15 C 9.8224 9.4307 0.0 0
M  V30 16 C 12.1959 8.374 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 Cl 8.3307 9.2739 0.0 0
M  V30 20 C 10.4325 10.801 0.0 0
M  V30 21 C 12.806 9.7443 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 Cl 9.5509 12.0145 0.0 0
M  V30 26 C 11.9243 10.9578 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Cl 12.5344 12.3281 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 14 16
M  V30 41 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@@nl[FehTZVPH``HXbIHaJHFbKhcHhhheLlhihdiiimeeEKNEKOBihHbbhJ`fajjZfH@@@ !Buwu~O}\BbGwWoWx@u{vH@gx?u?qozha}[zUMtAOGbOq~OrpXwp{_Cha}u{vH_XwPD|]~Ox`B_c?_cha}bGvH@h`B_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM03656

>  <Molecule Name 2>
BTM03656

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(15(25)14(6)24)13-16(26)17(27)20(18(28)19(13)38-9)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LTUNAQBEBNXXMT-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03656

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.7499 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 13.1179 6.4635 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 O 13.1179 4.0364 0.0 0
M  V30 14 C 13.728 7.8338 0.0 0
M  V30 15 C 13.9996 5.2499 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.8463 9.0473 0.0 0
M  V30 18 C 15.2198 7.9906 0.0 0
M  V30 19 C 15.4913 5.4067 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 15.8299 9.3609 0.0 0
M  V30 23 C 16.1014 6.7771 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 17.5932 6.9339 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 13 15
M  V30 41 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@LilSAmhTZVPH`bHXbA@`JHjbEhcHhhiideEheMLieLTeEKNICGDfhHbJ`hJbZZjZfH@@@ !Buwu~O}_|bGwWoWx@u{u~O}\B[~jHoV~eS]@Sqwx?KAc_Cm|NbKwWoXwPD|]~O}\B_c?_cm^}bKwWoWx?_c~HoXb}u{vH?Gx?u{vHoP

>  <Molecule Name>
BTM03657

>  <Molecule Name 2>
BTM03657

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-6-3-9-12(15(25)14(6)24)13-16(26)17(27)18(28)20(19(13)38-9)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BAQPPKZGKAYCQS-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03657

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H

>  <Precursor_InChIKey>
VEZCTZWLJYWARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 N -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 N -9.2208 -0.2864 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -10.1024 -1.4999 0.0 0
M  V30 22 C -9.2208 -2.7135 0.0 0
M  V30 23 C -11.5942 -1.6567 0.0 0
M  V30 24 C -9.8309 -4.0838 0.0 0
M  V30 25 C -12.2043 -3.0271 0.0 0
M  V30 26 C -11.3227 -4.2406 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 20
M  V30 28 2 21 22
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fewpp@INRAANZldwKMkvmjjIT\ejN[UUUT@QPA@@@@ !Bzf}Kv|BYUHSj[|BYR}o@fURDzf?j[|BYpIfTaFiopAg@FY`lzf~XDpA~pBYTvuS[pBX

>  <Molecule Name>
BTM03658

>  <Molecule Name 2>
BTM03658

>  <InChI>
InChI=1S/C17H17N3O6/c21-11-12(22)14(17(24)25)26-16(13(11)23)20-10-6-5-8-7-3-1-2-4-9(7)18-15(8)19-10/h1-6,11-14,16,21-23H,(H,24,25)(H2,18,19,20)

>  <InChiKey>
JAYOBFCYQWLWQW-UHFFFAOYSA-N

>  <SMILES>
N(C=1C=CC2=C(N1)NC3=CC=CC=C23)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H17N3O6

>  <Major_Isotope_Mass>
359.111735

>  <ALogP>
0.6467

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03658

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJTNLJLPLJDTRM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1C=CC2=C(N1)NC3=CC=CC=C23

>  <Precursor_InChI>
InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)

>  <Precursor_InChIKey>
FJTNLJLPLJDTRM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.0796

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -0.866 -2.9999 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 O -4.3301 0.0 0.0 0
M  V30 14 C -3.4641 -1.4999 0.0 0
M  V30 15 C -5.1961 -0.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -6.0621 0.0 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -4.3301 -2.9999 0.0 0
M  V30 21 O -6.0621 1.0 0.0 0
M  V30 22 O -6.9282 -0.4999 0.0 0
M  V30 23 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HDhwlejwHihdhdXeELhnRBeh@bjjjZH@@ !B_dBW@d`BRKu~PD`BR@KHoWy@_dAH@kx@rCuH@gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM03659

>  <Molecule Name 2>
BTM03659

>  <InChI>
InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

>  <InChiKey>
LEONNYUSLXUBTI-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C=C1O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.8933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03659

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C=C1O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 1.5 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 1.732 2.4999 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 2.598 2.9999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 O 2.598 3.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 11 16
M  V30 24 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HxYp\ejwHheEDdhheMXe^lejB`jbjZH@@ !Bu{u~O}_|bGwWoWx@|@I~w}_|u?rHo]]}|GwWoWx@_`BH?G{__c}~@Hb}bKt

>  <Molecule Name>
BTM03660

>  <Molecule Name 2>
BTM03660

>  <InChI>
InChI=1S/C13H14O10/c14-5-1-4(2-6(15)3-5)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13-18H,(H,19,20)

>  <InChiKey>
FSVWUFYONCOYEK-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C=C1O)O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.8933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03660

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C=C1O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 O 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~J@DA]MtfVUYf[Z``ZH@@ !B_g?po[_}|Kq~_{]||Kvw_[^}_g?poGy?m{rwo@

>  <Molecule Name>
BTM03661

>  <Molecule Name 2>
BTM03661

>  <InChI>
InChI=1S/C9H9NO5/c11-6-1-5(2-7(12)3-6)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

>  <InChiKey>
RJGLFRQXIDISBX-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C=C1O)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO5

>  <Major_Isotope_Mass>
211.048072

>  <ALogP>
0.0723

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03661

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C=C1O)O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -8.6602 -1.4999 0.0 0
M  V30 2 C -7.7942 -1.9999 0.0 0
M  V30 3 O -7.7942 -2.9999 0.0 0
M  V30 4 C -6.9282 -1.4999 0.0 0
M  V30 5 O -6.0621 -1.9999 0.0 0
M  V30 6 C -6.9282 -0.4999 0.0 0
M  V30 7 C -5.1961 -1.4999 0.0 0
M  V30 8 O -7.7942 0.0 0.0 0
M  V30 9 C -6.0621 0.0 0.0 0
M  V30 10 O -4.3301 -1.9999 0.0 0
M  V30 11 C -5.1961 -0.4999 0.0 0
M  V30 12 O -6.0621 1.0 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 O -4.3301 0.0 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 -2.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -2.598 1.0 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.5 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0 CFG=1
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 -1.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -1.4999 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 25 23
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 30 29
M  V30 30 1 30 31
M  V30 31 1 30 32 CFG=1
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 35 34
M  V30 35 1 35 36
M  V30 36 1 35 37 CFG=1
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 1 9 11
M  V30 43 1 19 20
M  V30 44 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 25 30 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeSPA@@@DBNIMKFdfyYm^y[WyugV]XQQKKhYjjjj@`jjjjjjjhlAi]DX@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwq~Os]|_`@woWx@Mwpw_C^}e^C_J]|Ve^C_EiW`B?o_EiW`wqZUx@o{wqZUxM|Ve^@K~p

>  <Molecule Name>
BTM03662

>  <Molecule Name 2>
BTM03662

>  <InChI>
InChI=1S/C34H56O8/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-34(7)18-16-25-24(6)26(19-23(5)30(25)42-34)40-33-29(37)27(35)28(36)31(41-33)32(38)39/h19-22,27-29,31,33,35-37H,8-18H2,1-7H3,(H,38,39)/t21-,22-,27?,28?,29?,31?,33?,34-/m1/s1

>  <InChiKey>
WRSWJZABIUCCSE-GDGKMQIRSA-N

>  <SMILES>
CC=1C2=C(O[C@](CC2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C(=CC1OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H56O8

>  <Major_Isotope_Mass>
592.397519

>  <ALogP>
2.5676

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03662

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGVKWNUPNGFDFJ-DQCZWYHMSA-N

>  <Precursor_SMILE>
CC=1C2=C(O[C@](CC2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C(=CC1O)C

>  <Precursor_InChI>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

>  <Precursor_InChIKey>
WGVKWNUPNGFDFJ-DQCZWYHMSA-N

>  <Precursor_Major_Isotope_Mass>
416.3654

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 1.5 0.0 0
M  V30 2 C 33.775 2.25 0.0 0
M  V30 3 O 33.775 3.75 0.0 0
M  V30 4 C 32.476 1.5 0.0 0
M  V30 5 O 31.1769 2.25 0.0 0
M  V30 6 C 32.476 0.0 0.0 0
M  V30 7 C 29.8779 1.5 0.0 0
M  V30 8 O 33.775 -0.75 0.0 0
M  V30 9 C 31.1769 -0.75 0.0 0
M  V30 10 O 28.5788 2.25 0.0 0
M  V30 11 C 29.8779 0.0 0.0 0
M  V30 12 O 31.1769 -2.25 0.0 0
M  V30 13 C 27.2798 1.5 0.0 0 CFG=2
M  V30 14 O 28.5788 -0.75 0.0 0
M  V30 15 C 25.9808 2.25 0.0 0
M  V30 16 C 27.2798 0.0 0.0 0
M  V30 17 C 24.6817 1.5 0.0 0
M  V30 18 C 25.9808 -0.75 0.0 0
M  V30 19 C 24.6817 0.0 0.0 0
M  V30 20 C 23.3827 2.25 0.0 0
M  V30 21 C 25.2308 -2.049 0.0 0
M  V30 22 C 26.7308 -2.049 0.0 0
M  V30 23 C 23.3827 -0.75 0.0 0
M  V30 24 C 22.0836 0.0 0.0 0
M  V30 25 C 20.7846 -0.75 0.0 0
M  V30 26 C 19.4856 0.0 0.0 0
M  V30 27 C 20.7846 -2.25 0.0 0
M  V30 28 C 18.1865 -0.75 0.0 0
M  V30 29 C 16.8875 0.0 0.0 0
M  V30 30 C 15.5884 -0.75 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 15.5884 -2.25 0.0 0
M  V30 33 C 12.9904 -0.75 0.0 0
M  V30 34 C 11.6913 0.0 0.0 0
M  V30 35 C 10.3923 -0.75 0.0 0
M  V30 36 C 9.0932 0.0 0.0 0
M  V30 37 C 7.7942 -0.75 0.0 0
M  V30 38 C 9.0932 1.5 0.0 0
M  V30 39 C 6.4952 0.0 0.0 0
M  V30 40 C 5.1961 -0.75 0.0 0
M  V30 41 C 3.8971 0.0 0.0 0
M  V30 42 C 2.598 -0.75 0.0 0
M  V30 43 C 3.8971 1.5 0.0 0
M  V30 44 C 1.299 0.0 0.0 0
M  V30 45 C 0.0 -0.75 0.0 0
M  V30 46 C -1.299 0.0 0.0 0
M  V30 47 C 0.0 -2.25 0.0 0
M  V30 48 C -2.598 -0.75 0.0 0
M  V30 49 C -1.299 1.5 0.0 0
M  V30 50 C -1.299 -3.0 0.0 0
M  V30 51 C 0.7499 -3.549 0.0 0
M  V30 52 C 1.4999 -2.2499 0.0 0
M  V30 53 C -2.598 -2.25 0.0 0 CFG=2
M  V30 54 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 2 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 1 44 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 53 48
M  V30 53 1 53 54 CFG=3
M  V30 54 1 9 11
M  V30 55 1 18 19
M  V30 56 1 50 53
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efqpA@@@DBNIMKJ|bfbTTrVfRbbjTVRbrRbrTVTTTbXbdRTY[UUUUUMTsSMLtsSMUUUHFHmRMPumWPLcTwLk@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dCH@oy_rKwHo_y_R@Kt^wN{rKuH@lb}R@K~W|b}R@KHoT`B?e?HoT`BrKuH@lb}odAH@lb}R@KHo[y@R@KHo_y_R@KHoU\}rKvs^GSxr@KHoP

>  <Molecule Name>
BTM03663

>  <Molecule Name 2>
BTM03663

>  <InChI>
InChI=1S/C46H64O8/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(47)27-45(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-46(38,9)10)53-44-41(50)39(48)40(49)42(54-44)43(51)52/h11-24,35-36,39-42,44,47-50H,25-28H2,1-10H3,(H,51,52)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,39?,40?,41?,42?,44?/m1/s1

>  <InChiKey>
LZCXFNRXIYNZLS-YEYZODITSA-N

>  <SMILES>
C1(=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@@H](CC2C)OC3OC(C(O)=O)C(C(C3O)O)O)(C)C)\C)\C)/C)/C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H64O8

>  <Major_Isotope_Mass>
744.460119

>  <ALogP>
6.8449

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03663

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

>  <Precursor_SMILE>
C1(=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@@H](CC2C)O)(C)C)\C)\C)/C)/C)C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

>  <Precursor_InChIKey>
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 29.8779 1.5 0.0 0
M  V30 2 O 29.1279 0.2009 0.0 0
M  V30 3 O 30.6279 2.799 0.0 0
M  V30 4 O 28.5788 2.25 0.0 0
M  V30 5 O 31.1769 0.75 0.0 0
M  V30 6 C 27.2798 1.5 0.0 0 CFG=2
M  V30 7 C 25.9808 2.25 0.0 0
M  V30 8 C 27.2798 0.0 0.0 0
M  V30 9 C 24.6817 1.5 0.0 0
M  V30 10 C 25.9808 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 C 23.3827 2.25 0.0 0
M  V30 13 C 25.2308 -2.049 0.0 0
M  V30 14 C 26.7308 -2.049 0.0 0
M  V30 15 C 23.3827 -0.75 0.0 0
M  V30 16 C 22.0836 0.0 0.0 0
M  V30 17 C 20.7846 -0.75 0.0 0
M  V30 18 C 19.4856 0.0 0.0 0
M  V30 19 C 20.7846 -2.25 0.0 0
M  V30 20 C 18.1865 -0.75 0.0 0
M  V30 21 C 16.8875 0.0 0.0 0
M  V30 22 C 15.5884 -0.75 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 -2.25 0.0 0
M  V30 25 C 12.9904 -0.75 0.0 0
M  V30 26 C 11.6913 0.0 0.0 0
M  V30 27 C 10.3923 -0.75 0.0 0
M  V30 28 C 9.0932 0.0 0.0 0
M  V30 29 C 7.7942 -0.75 0.0 0
M  V30 30 C 9.0932 1.5 0.0 0
M  V30 31 C 6.4952 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 3.8971 1.5 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0
M  V30 38 C -1.299 0.0 0.0 0
M  V30 39 C 0.0 -2.25 0.0 0
M  V30 40 C -2.598 -0.75 0.0 0
M  V30 41 C -1.299 1.5 0.0 0
M  V30 42 C -1.299 -3.0 0.0 0
M  V30 43 C 0.7499 -3.549 0.0 0
M  V30 44 C 1.4999 -2.2499 0.0 0
M  V30 45 C -2.598 -2.25 0.0 0 CFG=2
M  V30 46 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 39 44
M  V30 44 1 45 40
M  V30 45 1 45 46 CFG=3
M  V30 46 1 10 11
M  V30 47 1 42 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_PJH@HDLBKP@cIIChdhhjeEdhldhleEeEEHgHiJZmUTuSMLtsSMLuUUREBMTcdEYUTMKUu}Hp !BmGms^xc|upJHoT`B_c~HoTb}_c~H?KQ{|wnH_Xc|bGvH?Gx?bGvH@ha}b@I~Oxa}b@JH_Xc|bGu~@Hc|bGvH?Ha}_`BH@ha}_c~H@hb}uwuHo_MxmGaH@hb}

>  <Molecule Name>
BTM03664

>  <Molecule Name 2>
BTM03664

>  <InChI>
InChI=1S/C40H56O5S/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(28-40(38,9)10)45-46(42,43)44/h11-24,35-36,41H,25-28H2,1-10H3,(H,42,43,44)/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

>  <InChiKey>
ABKDBEBLARQBCS-QAYBQHTQSA-N

>  <SMILES>
C1(=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@@H](CC2C)OS(O)(=O)=O)(C)C)\C)\C)/C)/C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H56O5S

>  <Major_Isotope_Mass>
648.384846

>  <ALogP>
8.4408

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03664

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

>  <Precursor_SMILE>
C1(=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(C[C@@H](CC2C)O)(C)C)\C)\C)/C)/C)C

>  <Precursor_InChI>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

>  <Precursor_InChIKey>
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

>  <Precursor_Major_Isotope_Mass>
568.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 6.0621 -1.9999 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 O 6.9282 -4.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 8.6602 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOLjackgolbbbTTVLRVrTRbfTSGBadRTvsPLQ@PEUUTuA@@@ !B_`BH?M_|_`BHoWx@u?rH?Gx?bOsW?Hb}o`BWOXc|E?sw?O\}UwpwwPF?e?sWO[z@m{w~wy_|U?qH_]\}ust

>  <Molecule Name>
BTM03665

>  <Molecule Name 2>
BTM03665

>  <InChI>
InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

>  <InChiKey>
NKRGFKAFZUDVES-UHFFFAOYSA-N

>  <SMILES>
C=12C(C=C(OC1C=C(C=C2O)O)C=3C=CC(=CC3)OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.3157

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03665

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(C=C(OC1C=C(C=C2O)O)C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

>  <Precursor_InChIKey>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 -6.4999 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -7.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 20
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOBfackgolbbbTTVLRRVbRffTSGBadVTvsPLQ@PQUUTuA@@@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW?Hb}o`BWoXc|E?sw?Hb}C{wp?G{_UwrHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM03666

>  <Molecule Name 2>
BTM03666

>  <InChI>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

>  <InChiKey>
JBFOLLJCGUCDQP-UHFFFAOYSA-N

>  <SMILES>
C=12C(C=C(OC1C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)C=4C=CC(=CC4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.3157

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03666

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(C=C(OC1C=C(C=C2O)O)C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

>  <Precursor_InChIKey>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C 6.9282 2.4999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O 7.7942 2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 21 25
M  V30 35 1 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NI@hfmckgodfYYg^VWY{VVNECBanef`XbHJ`jJijB@@@ !B_`BH@m\B_`BH_Wx@upJH@gx?bOsW?Ha}bGv~@I^}bOsp?G{_E?sw?Hb}uwwp_P~}bOq~w{x?Uwq~@Hb}bKt

>  <Molecule Name>
BTM03667

>  <Molecule Name 2>
BTM03667

>  <InChI>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

>  <InChiKey>
FNSVTQFRLNQDTR-UHFFFAOYSA-N

>  <SMILES>
C=12C(C=C(OC1C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)C=4C=CC(=CC4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.3157

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03667

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(C=C(OC1C=C(C=C2O)O)C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

>  <Precursor_InChIKey>
KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 10.3923 2.4999 0.0 0
M  V30 16 C 9.5262 0.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 11.2583 2.9999 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 Cl 9.5262 0.0 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 7.7942 0.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 8.6602 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 -2.0 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 10.3923 -1.5 0.0 0
M  V30 35 C 9.5262 -3.0 0.0 0
M  V30 36 O 8.6602 -3.5 0.0 0
M  V30 37 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDBKHbJHrbLbbbbbaRRtReTTvRTTlxd|R`JHB`hjfZjZf@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}bKu~@Gx@b@JH@m\BupJHoWx@b@KW@h`B_`BHoWx@b@JH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03668

>  <Molecule Name 2>
BTM03668

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RGFJKQXUXWBDED-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=CC(=C2)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03668

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 6.0 0.0 0
M  V30 15 C 3.4641 4.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 Cl 4.3301 7.0 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 Cl 2.598 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@`JHRbLbbbbbeRRbUbTTvRTTlxd\b`JHBBbjfZjZf@@@ !Bb@I~@Ha}b@KW@gx?b@I~@Ha}_`CWoX`Bu?sW?Hb}_`CWo]^}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03669

>  <Molecule Name 2>
BTM03669

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)2-1-13(28)22(35)36/h3-6,13-14H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QRPBWVUYOZTDOE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03669

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcrHbBLbbbbbeRtQRbTTvRTTlxd\B`JHBBJjfZjZf@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}bGvH_Wx?b@JH@hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03670

>  <Molecule Name 2>
BTM03670

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(18-19(26)12(24)6-13(25)20(18)27)4-11(5-10)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QCWCRFLRPCICHV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03670

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZEATXTCWXKQPHO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 2.4999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 4.3301 0.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 O 5.1961 -1.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 6.9282 1.4999 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O 0.866 -1.9999 0.0 0
M  V30 20 C 2.598 -2.0 0.0 0
M  V30 21 C 4.3301 -2.0 0.0 0
M  V30 22 O 6.9282 -0.5 0.0 0
M  V30 23 O 0.0 -1.4999 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 O 4.3301 -3.0 0.0 0
M  V30 26 C -0.866 -2.0 0.0 0
M  V30 27 O -0.866 0.9999 0.0 0
M  V30 28 C -1.732 -0.5 0.0 0
M  V30 29 C -0.866 -3.0 0.0 0
M  V30 30 C -1.732 -1.5 0.0 0
M  V30 31 O -2.598 0.0 0.0 0
M  V30 32 O 0.0 -3.5 0.0 0
M  V30 33 O -1.732 -3.5 0.0 0
M  V30 34 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 9
M  V30 35 1 11 16
M  V30 36 1 14 20
M  V30 37 1 15 21
M  V30 38 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPG@@@DMG@djfaego`X\bbTTRTRbRbvarffTU@bgefSaVusT@AAEQUMUSTE@@@ !B_c|wOP`}_c}~Opc|M?tH?Pc}BCtw?Gx?_c}~Opb|bGpw_]^}BCtHOP`}_g?W?Gx?uww~@K\Coc?W?C_|BCwWo]_}

>  <Molecule Name>
BTM03671

>  <Molecule Name 2>
BTM03671

>  <InChI>
InChI=1S/C20H14O14/c21-5-1-3-7-8-4(18(29)31-14(7)9(5)23)2-6(22)13(15(8)32-19(3)30)33-20-12(26)10(24)11(25)16(34-20)17(27)28/h1-2,10-12,16,20-26H,(H,27,28)

>  <InChiKey>
IIINFRCTNWXLKC-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C3C(C(OC=4C3=C(C=C(C4O)O)C(=O)O2)=O)=CC1O)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O14

>  <Major_Isotope_Mass>
478.038355

>  <ALogP>
0.1358

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03671

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C3C(C(OC=4C3=C(C=C(C4O)O)C(=O)O2)=O)=CC1O

>  <Precursor_InChI>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

>  <Precursor_InChIKey>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0062

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -3.5 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 3.4641 -3.4999 0.0 0
M  V30 4 C 2.598 -2.0 0.0 0
M  V30 5 C 4.3301 -2.9999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 5.1961 -3.4999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 5.1961 -4.4999 0.0 0
M  V30 13 C 6.0621 -2.9999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 O 4.3301 0.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 O 6.9282 -3.4999 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0
M  V30 21 O 2.598 1.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 6.0621 0.0 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 9
M  V30 35 1 11 16
M  V30 36 1 14 19
M  V30 37 1 15 20
M  V30 38 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPG@@@DMG@hbfnego`X\bbTTRTRbtVQtrbfTU@bgebSfVusT@AAEESUUSTE@@@ !B_`BH@m\B_`A~@M\}bGsW_M]|upJHOWx@_`A~@M^}u{vH_M\BupKW@gx?_`@w_X`}_c~H@gy?usvHOXb}uwq~Owx?

>  <Molecule Name>
BTM03672

>  <Molecule Name 2>
BTM03672

>  <InChI>
InChI=1S/C20H14O14/c21-5-1-3-7-8-4(19(30)32-14(7)9(5)22)2-6(10(23)15(8)33-18(3)29)31-20-13(26)11(24)12(25)16(34-20)17(27)28/h1-2,11-13,16,20-26H,(H,27,28)

>  <InChiKey>
FXJFVSMWAYXJKE-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C3C(C(OC=4C3=C(C=C(C4O)O)C(=O)O2)=O)=CC1OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O14

>  <Major_Isotope_Mass>
478.038355

>  <ALogP>
0.1358

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03672

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C3C(C(OC=4C3=C(C=C(C4O)O)C(=O)O2)=O)=CC1O

>  <Precursor_InChI>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

>  <Precursor_InChIKey>
AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0062

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbEHcpHRbLbbbfbTjTrVbTTvRTTlXd\B``h`BJjfZjZf@@@ !B_c?WoXb}u?q~Owx?bOsW_Xb}bGvHoWx@b@JH@ha}_`BH@hc|bGvH@gx?bGwWoXa}_c~H@gx?bGvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM03673

>  <Molecule Name 2>
BTM03673

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(18-11(24)6-12(25)19(26)20(18)27)5-15(10)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MWBYWRFYFKGTQS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03673

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 C 14.2894 1.4999 0.0 0
M  V30 16 C 15.5884 3.7499 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 Cl 14.2894 0.0 0.0 0
M  V30 19 C 15.5884 2.2499 0.0 0
M  V30 20 N 10.3923 -0.75 0.0 0
M  V30 21 C 7.7942 -0.7499 0.0 0
M  V30 22 Cl 16.8874 1.4999 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPH`bHDbE@bJHjbLbbbfbTJRTtrTtvRTTlXd|R``h``hjfZjZf@@@ !BupI~@M]}b@KW@m_|_c}~@M]}u{wW_Xb}u?q~Owx?u{wWoXb}u?q~Owx?u{vHo]^}_c?W?Gx?u{wWo]_|upI~Owx@u{u~O}_|

>  <Molecule Name>
BTM03674

>  <Molecule Name 2>
BTM03674

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-15(6-12(25)19(26)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MHUMNXWDIHFWPS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03674

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 7.7942 6.9999 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 8.6602 7.4999 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 6.9282 8.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPH`bHDBEHbJHjbLbbbfbTQRTtrTtvRTTlXd|R``h``hjfZjZf@@@ !B_c?WoXb}u?q~Owx?bOsW_Xb}bGvHoWx@u?rH@h`BuwvH_Wx@upI~Oxc|uwvHo]]}_c?W@gx?uwwW_]_|u?q~Owx@uwu~O}_|

>  <Molecule Name>
BTM03675

>  <Molecule Name 2>
BTM03675

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-12(25)6-15(19(26)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
IOJQAGDYSGBCLE-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03675

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 4.3301 7.0 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 11
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH``HdbMHcJHFbLbbbbTRbjTTrfTqRTTlXTBJ``jHHJbZZjZf@@@ !B_c?WoXb}u?q~Owx?bOsWo]]}bKvH_Xb}_`CW?H`BbOsWoWx@bGu~@M_|bOsW?Hc|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03676

>  <Molecule Name 2>
BTM03676

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-12(25)6-13(26)20(19(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XEEIWHGXCVHKNC-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03676

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.75 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 C 14.2894 1.4999 0.0 0
M  V30 19 C 15.5884 3.7499 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 O 7.7942 -2.2499 0.0 0
M  V30 22 N 6.4951 0.0 0.0 0
M  V30 23 Cl 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 5.1961 -0.7499 0.0 0
M  V30 28 Cl 16.8874 1.4999 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OJhRao`\RPH``HXbCHajHvbLbbbbTJTTrRbffvVTTlxdRz`bHjB`fajjZf@@@ !Bu{u~O}\BbKwW_Wx@uwvH?M\B_c~Ho]^}uwvHoX`B_c}~Owx?bKwWoXb}u{vHoWx?b@I~Owx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03677

>  <Molecule Name 2>
BTM03677

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-12(25)6-13(26)19(27)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YBJDQRFENATVLD-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03677

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbEHcrHbBLbbbfbTjTJRbTTvRTTlXd\B``h`BJjfZjZf@@@ !B_c?WoXb}u?q~Owx?bOsW_Xb}bGvHoWx@b@JH@ha}_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03678

>  <Molecule Name 2>
BTM03678

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-9(18-11(24)6-12(25)19(26)20(18)27)1-3-15(10)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CAXUUIPCVAIEKG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03678

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 4.3301 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHtbKHcpHbbLhcHhhlmEEMLemDhildhiXqpxEA@SUUUUSMUMSB@@@ !Bu?q~@M]}bOsW@m_|uwwW_Wx?upJHo]^}_`CWoWx?upKW?M]}uwu~O}^}bKwW@h`B_c}~@M]}uwwW@gx?u{vHo]^}_c?W@gx@uwt

>  <Molecule Name>
BTM03679

>  <Molecule Name 2>
BTM03679

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-2-1-8(5-10(9)24)15-16(25)18(27)19(28)20(17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,16,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HUVUYRVQPNMJMR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=2C(C(=C(C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.8265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03679

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZQUPQXINXTWCQR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.5 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 O 8.6602 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 9.5262 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 8.6602 -0.4999 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.4999 0.0 0
M  V30 12 C 8.6602 -1.4999 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 10.3923 2.4999 0.0 0
M  V30 15 C 11.2583 0.9999 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 O 6.0621 1.0 0.0 0
M  V30 18 C 7.7942 -2.0 0.0 0
M  V30 19 C 10.3923 -1.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 O 12.1243 1.4999 0.0 0
M  V30 22 C 5.1961 1.5 0.0 0
M  V30 23 O 9.5262 -1.9999 0.0 0
M  V30 24 O 11.2583 -2.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 5.1961 2.5 0.0 0
M  V30 27 C 4.3301 3.0 0.0 0
M  V30 28 C 6.0621 3.0 0.0 0
M  V30 29 C 4.3301 4.0 0.0 0
M  V30 30 C 6.9282 2.5 0.0 0
M  V30 31 C 3.4641 4.5 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 12 18
M  V30 34 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPM@@@DNKO@bfnaolbbTTTRTTVfvbubRttb\rZ`jBibjZjjX`@@ !B_e?HoU\}R@IW?Oy_o`CHOWy@U{uWoTc|_e~H?Dc|U?q~wwy@rCuHOU^}U?qH?D`BU?qWoWy@U?qW?E^}_e}W?@

>  <Molecule Name>
BTM03680

>  <Molecule Name 2>
BTM03680

>  <InChI>
InChI=1S/C22H28O11/c1-3-12(9-8-11(2)23)10-31-20(29)13-6-4-5-7-14(13)21(30)33-22-17(26)15(24)16(25)18(32-22)19(27)28/h4-7,12,15-18,22,24-26H,3,8-10H2,1-2H3,(H,27,28)

>  <InChiKey>
UHXAUGHVASTHLR-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)OCC(CCC(=O)C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H28O11

>  <Major_Isotope_Mass>
468.163162

>  <ALogP>
-1.0908

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03680

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCWNFKHKKHNSSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(=O)C)CC

>  <Precursor_InChI>
InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
HCWNFKHKKHNSSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.131

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 7.7942 -0.75 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 O 12.9903 2.2499 0.0 0
M  V30 15 N 11.6913 0.0 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 12.9903 -2.25 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 O 11.6913 -3.0 0.0 0
M  V30 25 O 14.2894 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5 CFG=1
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 11 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`p@G@QZoQiLlllso{LksTEASEULqCe@@ !B_c?WoXa}u?rH?Gx?u{u~@Db}bKwW?Gx?u?rH@gx?u{wWoWx@u?rH@gx@u{vH_Wx@

>  <Molecule Name>
BTM03681

>  <Molecule Name 2>
BTM03681

>  <InChI>
InChI=1S/C18H23NO6/c1-3-13(9-8-12(2)20)11-25-18(24)15-7-5-4-6-14(15)17(23)19-10-16(21)22/h4-7,13H,3,8-11H2,1-2H3,(H,19,23)(H,21,22)

>  <InChiKey>
NOKUEAILESUZJN-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)NCC(O)=O)C(=O)OCC(CCC(=O)C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23NO6

>  <Major_Isotope_Mass>
349.152537

>  <ALogP>
-0.1252

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03681

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HCWNFKHKKHNSSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(=O)C)CC

>  <Precursor_InChI>
InChI=1S/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
HCWNFKHKKHNSSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
292.131

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Cl 7.7942 5.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 Cl 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRHBbD`cJHrJJJZ[ZIJKKJIQSYIQRsbSrJBHb`BJjifjfi`@@@ !BupKWoWx@_c?W@h`BupKWoWx@_`CW@gx@u{wW?M_|_`CWo]^}upKW?M^}upI~O}^}bKwWoWx?upI~O}^}u{wW?M\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03682

>  <Molecule Name 2>
BTM03682

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(14-16(25)18(27)20(29)19(28)17(14)26)4-11(15(8)24)39-6-10(21(36)31-5-13(34)35)32-12(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
DHFYJXIIZZTHIT-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
6.0738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03682

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRHBbDhcHHrJJJZ[ZIJKYJIQSYIQRsbSrJBHb`BJjifjfi`@@@ !Bu{u~O}\BbKwWoWx@uwu~O}\BupKWo]\B_c?Wo]^}u?q~Owx?u{wW?M^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03683

>  <Molecule Name 2>
BTM03683

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(14-15(25)17(27)19(29)18(28)16(14)26)4-9(24)20(8)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
CFPKETSIJDFICD-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(C(Cl)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
6.0738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03683

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Cl 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 0.9999 0.0 0
M  V30 19 N 6.9282 -0.5 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0
M  V30 21 Cl 11.2583 2.9999 0.0 0
M  V30 22 C 10.3923 1.4999 0.0 0
M  V30 23 Cl 9.5262 0.0 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 Cl 11.2583 0.9999 0.0 0
M  V30 28 O 7.7942 0.9999 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 3.4641 -0.4999 0.0 0
M  V30 31 C 8.6602 -1.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 -2.0 0.0 0
M  V30 34 O 1.732 -0.4999 0.0 0
M  V30 35 O 2.598 1.0 0.0 0
M  V30 36 N 10.3923 -1.5 0.0 0
M  V30 37 C 9.5262 -3.0 0.0 0
M  V30 38 O 8.6602 -3.5 0.0 0
M  V30 39 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@DilQmhTZVPH`bHXbAHaPHJbFhaZHrJJJZ[IQIJJIJ[SEIQRsbRJjBHbhHJbffjfi`@@@ !B@m\@_kwW@hc|us}~?M\@_kwWo]\Bus}~_]\@_kwW@m\Bus}~@m]}upA~@Gz}upA~o]_|upKWOwxBu{wWo]\?_c}~@m^}bKwW?M\?_`

>  <Molecule Name>
BTM03684

>  <Molecule Name 2>
BTM03684

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(4-9(24)15(8)25)14-16(26)17(27)18(28)19(29)20(14)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PRCZNUVIHVWEBM-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(=C1C2=CC(Cl)=C(Cl)C(Cl)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
6.0738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03684

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 15.5884 6.75 0.0 0
M  V30 18 C 14.2894 9.0 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 16.8874 6.0 0.0 0
M  V30 22 C 15.5884 8.25 0.0 0
M  V30 23 Cl 14.2894 10.5 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@DilQmhTZVPH`bHXbA@`rHJbFhaZHrJJJZYIQYJJIJ[SEIQRsbRJjBHbhHJbffjfi`@@@ !B_c?WoXb}u?q~Oxc|_c?WoXb}bKwW?Gx?_c~H?M^}bGvH_]_|_c}~Oxc|b@KWoXb}u{vHoWx?upI~O}^}u{wW@m_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM03685

>  <Molecule Name 2>
BTM03685

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(4-9(24)15(8)25)14-16(26)18(28)19(29)20(17(14)27)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
AQPOBNLSCLRLOZ-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(Cl)=C(C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
6.0738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03685

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 11.6913 10.4999 0.0 0
M  V30 18 C 9.0932 10.5 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 12.9903 11.2499 0.0 0
M  V30 22 C 10.3923 11.25 0.0 0
M  V30 23 Cl 7.7942 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@DilQmhTZVPH`bHXBMH`rHJbFhaZHrJJJZIIQEJJIJ[SEIQRs`RJjBHJhHJbffjfi`@@@ !B_c~Ho]^}b@I~O}\B_c?WoXb}u{wWoWx?_c~H@m_|bGvHo]^}_`A~Ox`Bb@KW@h`BupJHoWx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03686

>  <Molecule Name 2>
BTM03686

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(4-9(24)15(8)25)14-16(26)18(28)20(19(29)17(14)27)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
OFRFSEJXWDIDHG-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(Cl)C(=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
6.0738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03686

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C2=CC(Cl)=C(Cl)C(Cl)=C2

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(2-5(14)7(4)15)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <Precursor_InChIKey>
VXXBCDUYUQKWCK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -7.7942 -2.2499 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -9.0932 1.5 0.0 0
M  V30 24 C -10.3923 -0.7499 0.0 0
M  V30 25 C -10.3923 2.25 0.0 0
M  V30 26 C -11.6913 0.0 0.0 0
M  V30 27 C -11.6913 1.5 0.0 0
M  V30 28 C -10.3923 3.75 0.0 0
M  V30 29 C -12.9903 2.25 0.0 0
M  V30 30 C -11.6913 4.5 0.0 0
M  V30 31 C -12.9903 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 2 19 21
M  V30 33 2 22 23
M  V30 34 1 26 27
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfbTVaRfRDTRJjZfVn^Zjjj`@@@@@`@@@ !B_c~Ho]]}upI~w{]}bKwW_]\B_m~~Owx@uwwW@h`B_`CWoWx@u?rH?M\Buwu~@M_|upI~@M]}upKW?M^}

>  <Molecule Name>
BTM03687

>  <Molecule Name 2>
BTM03687

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
GZAHXECKINNGJY-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C3=C(C=4C(C=C3)=CC=CC4)C=C2)C=CC1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03687

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ISHBWEUQYFEVES-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C3=C(C=4C(C=C3)=CC=CC4)C=C2)C=CC1

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11,19H

>  <Precursor_InChIKey>
ISHBWEUQYFEVES-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -3.4641 1.5 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 25 C -5.1961 2.5 0.0 0
M  V30 26 C -3.4641 2.5 0.0 0
M  V30 27 C -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 2 19 23
M  V30 29 1 22 24
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAp@@HIrVkYEMDhidmMDhihjIRVu{M[UUUT@@@@P@@@ !BbOq~@Hb}_c}H?@c}?`@HoWx?ROqH?M^}bKu~O}\BbKwWo]^}_c~H@gx?upKWoXb}bKvH?@

>  <Molecule Name>
BTM03688

>  <Molecule Name 2>
BTM03688

>  <InChI>
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15-18,20-23H,(H,24,25)

>  <InChiKey>
HIQLHGGSOZXFEZ-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C=3C(C=CC2C=CC1)=CC=CC3)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O7

>  <Major_Isotope_Mass>
370.105253

>  <ALogP>
1.7046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03688

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIMYIUXARJLHEA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C=3C(C=CC2C=CC1)=CC=CC3

>  <Precursor_InChI>
InChI=1S/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H

>  <Precursor_InChIKey>
SIMYIUXARJLHEA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 O 0.866 -1.9999 0.0 0
M  V30 23 O 0.0 1.4999 0.0 0
M  V30 24 C 1.732 1.5 0.0 0
M  V30 25 C 0.866 -2.9999 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 O 2.598 1.0 0.0 0
M  V30 28 C 1.732 2.5 0.0 0
M  V30 29 C -0.866 2.9999 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 O 2.598 3.0 0.0 0
M  V30 32 O -1.732 2.4999 0.0 0
M  V30 33 O -0.866 3.9999 0.0 0
M  V30 34 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 8
M  V30 35 1 11 13
M  V30 36 1 18 20
M  V30 37 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPC@@@NIODjfego`X\bbbTTVLRVfRbRffTSGBadVVusPTQ@PQUUUSTE@p`@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW@hb}_`CW_X`BupKW@gx@u{wW@m_|Mwu~`M^}upJH?K_|uwu~`Ox@_c?W@m\B

>  <Molecule Name>
BTM03689

>  <Molecule Name 2>
BTM03689

>  <InChI>
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/m0/s1

>  <InChiKey>
PJAUEKWZQWLQSU-HXGZNJKZSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C(C=C3)OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O12

>  <Major_Isotope_Mass>
478.111126

>  <ALogP>
0.7339

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03689

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(O)=C(C=C3)OC)=O

>  <Precursor_InChI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

>  <Precursor_InChIKey>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_Major_Isotope_Mass>
302.079

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0 CFG=2
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 1.732 -6.4999 0.0 0
M  V30 21 C 3.4641 -6.4999 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 O 3.4641 -7.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C 4.3301 -7.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 8
M  V30 35 1 11 13
M  V30 36 1 18 21
M  V30 37 1 27 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPC@@@NIOLjnigo`X\bbbTTVLRRTtrTRftSGBadQRusPTQ@PTUUUSTE@p`@ !B_`BH@m\B_`BHoWx@u?rH?Gx?b@KW?Hb}_`CW_Xc|upKW?Hb}_`CW_Pc|_m?W@hb}uwwp_]^}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM03690

>  <Molecule Name 2>
BTM03690

>  <InChI>
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17?,18?,19?,20?,22?/m0/s1

>  <InChiKey>
NEAWXAXVQDDFJL-URAPHYPDSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC(O)=C(C=C4)OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O12

>  <Major_Isotope_Mass>
478.111126

>  <ALogP>
0.7339

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03690

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(O)=C(C=C3)OC)=O

>  <Precursor_InChI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

>  <Precursor_InChIKey>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_Major_Isotope_Mass>
302.079

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 O 7.7942 0.9999 0.0 0
M  V30 26 C 6.9282 2.4999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O 7.7942 2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 34 C 7.7942 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 7 8
M  V30 35 1 11 13
M  V30 36 1 21 26
M  V30 37 1 24 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPC@@@NI@hfackgo`TfYYg^VWYn}gXxTLJfzvZBbH`jBjJij`hFD@@ !B_`BH@m\B_`BHoWx@u?rH?Gx?b@KW?Hb}bKu~@M]}bOpH?G{_upKW?Hb}uwwp_Wx@uwvH?G{_oc?W@gx@bKvHo]^}

>  <Molecule Name>
BTM03691

>  <Molecule Name 2>
BTM03691

>  <InChI>
InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/m0/s1

>  <InChiKey>
CBVJYALZVWCCEC-HXGZNJKZSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)C4=CC(O)=C(C=C4)OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O12

>  <Major_Isotope_Mass>
478.111126

>  <ALogP>
0.7339

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03691

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(O)=C(C=C3)OC)=O

>  <Precursor_InChI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

>  <Precursor_InChIKey>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_Major_Isotope_Mass>
302.079

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -1.299 -4.4999 0.0 0 CFG=1
M  V30 15 O -2.598 -5.2499 0.0 0
M  V30 16 C 0.0 -5.2499 0.0 0
M  V30 17 C -2.598 -6.7499 0.0 0
M  V30 18 C 0.0 -6.75 0.0 0
M  V30 19 C -1.299 -7.4999 0.0 0
M  V30 20 C -3.8971 -7.4999 0.0 0
M  V30 21 O 1.299 -7.5 0.0 0
M  V30 22 C -1.299 -8.9999 0.0 0
M  V30 23 C -3.8971 -8.9999 0.0 0
M  V30 24 O 0.0 -9.75 0.0 0
M  V30 25 C -2.598 -9.7499 0.0 0
M  V30 26 O -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 14 11 CFG=3
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 11 13
M  V30 27 1 18 19
M  V30 28 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegAJ@HHpPSb}f@HrRPzJIIFIJIKQJMEKQkTDDUTBDQDKP@ !BeR}_Ehb}_`A~O}]}bKwW@gx?_c?WoXb}bKvH?Gx?bKvHoWx?bOq~Oxb}bKu~Oxc|b@H

>  <Molecule Name>
BTM03692

>  <Molecule Name 2>
BTM03692

>  <InChI>
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)/t13-/m0/s1

>  <InChiKey>
AXWNOFHBYPBYNO-ZDUSSCGKSA-N

>  <SMILES>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(OS(O)(=O)=O)=C(C=C3)OC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14O9S

>  <Major_Isotope_Mass>
382.035853

>  <ALogP>
2.1433

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03692

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_SMILE>
C=12C(C[C@H](OC1C=C(C=C2O)O)C3=CC(O)=C(C=C3)OC)=O

>  <Precursor_InChI>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

>  <Precursor_InChIKey>
AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <Precursor_Major_Isotope_Mass>
302.079

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=2
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=2
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHD`aEIMD@@ !B@Gz}u{vHOwxBupJH@Gx@_orH?Hc|uwvH@G{|b@A~?M\Bb@A~?M\@_kwW?M\?_osWo]\@_kwW?M_|upA~@Gz}upJH?M^}upA~

>  <Molecule Name>
BTM03693

>  <Molecule Name 2>
BTM03693

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13+,14+,15+,16?,17?,18?/m0/s1

>  <InChiKey>
WWOOEOAQTWNBAB-BRLCORMUSA-N

>  <SMILES>
C1C([C@@H](CC[C@H]([C@H](CC[C@@H]([C@@H](C1)Br)Br)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03693

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@H]([C@H](CC[C@@H]([C@@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=1
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=2
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=3
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHHaAIHmD@@ !B_]^}b@A~?H`?_`KWo]^}upKW?M\?_`A~o]_|u{wWOwxBu{wWOwz}u{vHOwxBbC}~oXb}u{vHOwx?_kwWo]^}b@KWOwz}bKwW

>  <Molecule Name>
BTM03694

>  <Molecule Name 2>
BTM03694

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13+,14-,15+,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-HCLDQDLWSA-N

>  <SMILES>
C1[C@H]([C@@H](CCC([C@H](CC[C@@H]([C@@H](C1)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03694

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@H]([C@H](CC[C@@H]([C@@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=1
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHH`aIIMH@@ !B__A?_gspoK^}m{wp_wy?_kwp?[^}|G}~_OB||G}~_wz}|Kwp_wz}|Kvw_wy|mw}~?[_}|Ovw_wy?_kwpo_B}mwsp_wz}m{wp

>  <Molecule Name>
BTM03695

>  <Molecule Name 2>
BTM03695

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13-,14+,15-,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-IUTSHYOCSA-N

>  <SMILES>
C1[C@H]([C@@H](CC[C@H](C(CC[C@@H]([C@@H](C1)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03695

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@H]([C@H](CC[C@@H]([C@@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11-,12+/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-MOCCIAMBSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 6.9282 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 7.7942 -2.0 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 8.6602 -1.4999 0.0 0
M  V30 16 O 9.5262 0.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 6.9282 -3.5 0.0 0
M  V30 19 O 8.6602 -3.5 0.0 0
M  V30 20 O 9.5262 -2.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@h@@HXktTyKUIeYVVugmNZfjijff`HIZ` !B_e?HoU\}R@JW?Kx@rCuWOTc|_e~H?I_|_dCHOT`}UsuW?Dc|ROq~Wy_|

>  <Molecule Name>
BTM03696

>  <Molecule Name 2>
BTM03696

>  <InChI>
InChI=1S/C12H14O10/c13-5(14)3-1-2-4-6(15)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-4,7-10,12,16-18H,(H,13,14)(H,19,20)/b3-1+,4-2+

>  <InChiKey>
MEASCLRTOWKOOD-ZPUQHVIOSA-N

>  <SMILES>
C(/C=C/C=C/C(O)=O)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14O10

>  <Major_Isotope_Mass>
318.058697

>  <ALogP>
-1.5596

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03696

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXXHDPDFNKHHGW-ZPUQHVIOSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/C(O)=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+

>  <Precursor_InChIKey>
TXXHDPDFNKHHGW-ZPUQHVIOSA-N

>  <Precursor_Major_Isotope_Mass>
142.0266

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnJ@IAANtfuVuffYjXDrj@ !B_`BH@m\BuwwW@m^}upI~@M]}upKW_Wx?u?p

>  <Molecule Name>
BTM03697

>  <Molecule Name 2>
BTM03697

>  <InChI>
InChI=1S/C8H9NO5/c10-6(9-5-8(13)14)3-1-2-4-7(11)12/h1-4H,5H2,(H,9,10)(H,11,12)(H,13,14)/b3-1+,4-2+

>  <InChiKey>
WTAOTVVHBTZMDR-ZPUQHVIOSA-N

>  <SMILES>
C(/C=C/C=C/C(O)=O)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO5

>  <Major_Isotope_Mass>
199.048072

>  <ALogP>
-0.594

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03697

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXXHDPDFNKHHGW-ZPUQHVIOSA-N

>  <Precursor_SMILE>
C(/C=C/C=C/C(O)=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+

>  <Precursor_InChIKey>
TXXHDPDFNKHHGW-ZPUQHVIOSA-N

>  <Precursor_Major_Isotope_Mass>
142.0266

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 O 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 3.0 0.0 0
M  V30 17 C 10.3923 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 2.4999 0.0 0
M  V30 21 C 11.2583 3.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 11.2583 2.9999 0.0 0
M  V30 26 Cl 12.1243 4.4999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Cl 12.1243 2.4999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 14 16
M  V30 41 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\AF@HnlUCFehTZVPH`bHXbA@bZHnbLbbbffRRRTRRbRfQVTTlxdl|JF`bHjjJBXfjijX@@@ !Bu?q~@M]}bOsW@gx?upI~@M]}uwvH@m\BupI~@M]}uwvH@m\BupKW@hb}u{u~@M]}uwu~Ox`BbOsW?Hb}_`BH@m_|bOq~@Hb}_c~H@`

>  <Molecule Name>
BTM03698

>  <Molecule Name 2>
BTM03698

>  <InChI>
InChI=1S/C22H18Cl5N3O8S/c23-7-3-11-12(4-8(7)24)38-19-18(37-11)16(26)15(25)17(27)20(19)39-6-10(21(34)29-5-14(32)33)30-13(31)2-1-9(28)22(35)36/h3-4,9-10H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UGPSUJWALYGSGA-UHFFFAOYSA-N

>  <SMILES>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O8S

>  <Major_Isotope_Mass>
658.925724

>  <ALogP>
3.88

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03698

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <Precursor_InChIKey>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
387.8185

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 O 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 5.1961 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 4.3301 7.0 0.0 0
M  V30 26 Cl 5.1961 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Cl 3.4641 7.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 14 16
M  V30 41 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\AF@HnlQKFehTZVPH`bHXBMHbZHnbLbbbfbRRttRRbRfQVTTlxdl|JF`bHjhJBXfjijX`@@ !Bu?sWoWx@_c?W@hc|u?sWoWx@bKu~@M\Bu?rH?Gx@u{vHoWx@u?sW@hc|upJH?M^}uwu~@Hb}_`CW?Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03699

>  <Molecule Name 2>
BTM03699

>  <InChI>
InChI=1S/C22H18Cl5N3O8S/c23-7-3-11-12(4-8(7)24)38-19-17(27)20(16(26)15(25)18(19)37-11)39-6-10(21(34)29-5-14(32)33)30-13(31)2-1-9(28)22(35)36/h3-4,9-10H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VUCYIVMTGBJDTJ-UHFFFAOYSA-N

>  <SMILES>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O8S

>  <Major_Isotope_Mass>
658.925724

>  <ALogP>
3.88

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03699

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <Precursor_InChIKey>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
387.8185

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 8.5 0.0 0
M  V30 2 C 5.1961 7.5 0.0 0
M  V30 3 C 4.3301 7.0 0.0 0
M  V30 4 C 6.0621 7.0 0.0 0
M  V30 5 Cl 3.4641 7.5 0.0 0
M  V30 6 C 4.3301 6.0 0.0 0
M  V30 7 Cl 6.9282 7.4999 0.0 0
M  V30 8 C 6.0621 6.0 0.0 0
M  V30 9 Cl 3.4641 5.5 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 O 6.9282 5.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.9282 4.5 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 13 14
M  V30 41 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\AF@FelUMImhTZVPH`bHXbAHaJHrBLbbbffrRRRVRbTTvRTTlxdLlBb`bHj`BjjYjijX@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}u{wW@m\Bu{wWo]\BupKWo]]}u?sWo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03700

>  <Molecule Name 2>
BTM03700

>  <InChI>
InChI=1S/C22H18Cl5N3O8S/c23-7-3-10-11(38-20-18(27)16(25)15(24)17(26)19(20)37-10)4-12(7)39-6-9(21(34)29-5-14(32)33)30-13(31)2-1-8(28)22(35)36/h3-4,8-9H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XUOAXSYIKKDVRH-UHFFFAOYSA-N

>  <SMILES>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O8S

>  <Major_Isotope_Mass>
658.925724

>  <ALogP>
3.88

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03700

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC(=C(C=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <Precursor_InChIKey>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
387.8185

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.5556 7.0961 0.0 0
M  V30 2 C 4.1434 6.2871 0.0 0
M  V30 3 C 3.7367 5.3736 0.0 0
M  V30 4 C 5.1379 6.3916 0.0 0
M  V30 5 Cl 2.7422 5.269 0.0 0
M  V30 6 C 4.3245 4.5646 0.0 0
M  V30 7 Cl 5.5447 7.3052 0.0 0
M  V30 8 C 5.7257 5.5826 0.0 0
M  V30 9 Cl 3.9177 3.651 0.0 0
M  V30 10 C 5.319 4.6691 0.0 0
M  V30 11 O 6.7202 5.4781 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAH`JHRBLhcHhhiilddhllheEMdeEKNIMCOHhHbJ`HjjfZjZf@@@@ !Bu?q~@M^}bOsW?Gx?upI~@M^}[zUozaNXS]C_Cm|NDr]MtHwPwx{_chwPwxxlFHwP`MFMtBpXwxxlFHwPc]C_cm~NKA`SIxwPKAc_c`

>  <Molecule Name>
BTM03701

>  <Molecule Name 2>
BTM03701

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-13-9(3-6-12-14(24)15(25)16(26)18(28)20(12)38-19(6)17(13)27)39-5-8(21(35)30-4-11(33)34)31-10(32)2-1-7(29)22(36)37/h3,7-8H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XKZLEOKKQIFDKI-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03701

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.5344 12.3281 0.0 0
M  V30 2 C 11.9243 10.9578 0.0 0
M  V30 3 C 10.4325 10.801 0.0 0
M  V30 4 C 12.806 9.7443 0.0 0
M  V30 5 Cl 9.5509 12.0145 0.0 0
M  V30 6 C 9.8224 9.4307 0.0 0
M  V30 7 Cl 14.2978 9.9011 0.0 0
M  V30 8 C 12.1959 8.374 0.0 0
M  V30 9 Cl 8.3307 9.2739 0.0 0
M  V30 10 C 10.7041 8.2172 0.0 0
M  V30 11 O 12.806 7.0036 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 12.9903 3.7499 0.0 0
M  V30 18 C 10.3923 3.7499 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAH`JHRbL`cHhhiilddhmdheEMdeEKNIMCOHhHbJ`HjjfZjZf@@@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}[zUozaNXS]C_Cm|NDr]MtHwPwxyMtM~NS]@SI}~NTh?_caLgS]@SI}~NwxyMtDwPDr\lFM~NDr]Mt@

>  <Molecule Name>
BTM03702

>  <Molecule Name 2>
BTM03702

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-13(24)14(25)15(26)16(27)19(12)38-18(6)17(28)20(7)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IIABPHQLKDLSMA-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03702

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 17.5932 6.9339 0.0 0
M  V30 2 C 16.1014 6.7771 0.0 0
M  V30 3 C 15.2198 7.9906 0.0 0
M  V30 4 C 15.4913 5.4067 0.0 0
M  V30 5 Cl 15.8299 9.3609 0.0 0
M  V30 6 C 13.728 7.8338 0.0 0
M  V30 7 Cl 16.373 4.1932 0.0 0
M  V30 8 C 13.9996 5.25 0.0 0
M  V30 9 Cl 12.8463 9.0473 0.0 0
M  V30 10 C 13.1179 6.4635 0.0 0
M  V30 11 O 13.1179 4.0364 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 11.6913 4.5 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 S 10.3923 2.25 0.0 0
M  V30 18 C 9.0932 4.5 0.0 0
M  V30 19 Cl 7.7942 6.75 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 12 13
M  V30 41 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@FelUImhTZVPH`bHXbAH`HHRbBhcHhhiilddhdmheEMdeEKNIMCOHhHbJ`HjjfZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_Cm|NDr]MtHwPwx{_caLgwxyRcqLg`MDSIuJOwxyRcqLgDr__cm~NTh}MtALgTh?_c`

>  <Molecule Name>
BTM03703

>  <Molecule Name 2>
BTM03703

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-14(25)15(26)16(27)17(28)19(12)38-18(6)20(13(7)24)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GTTRZWRMKVTSIJ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03703

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 4.0 0.0 0
M  V30 3 C 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.7452 4.309 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 8.7452 2.6909 0.0 0
M  V30 14 C 9.333 3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.152 1.7774 0.0 0
M  V30 17 C 10.3275 3.3954 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.1465 1.6729 0.0 0
M  V30 21 Cl 10.9153 4.2044 0.0 0
M  V30 22 C 10.7343 2.4819 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 10.5532 0.7593 0.0 0
M  V30 27 Cl 11.7288 2.3773 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 13 14
M  V30 41 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@HalUNmhTZVPH`bHXbA@`jHfbEhcHhhiidddeDheEeMTeEKNICKLjhHbJjBbIjZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zVH?F?jDya~@DwPwpzH@m\BwpxSItwP_`CWoWx@c]C_cm_|bOsW?Gx@_`BH?Hc|u?rHoWx@u?rH?@

>  <Molecule Name>
BTM03704

>  <Molecule Name 2>
BTM03704

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-19(38-18(6)15(26)13(7)24)16(27)14(25)17(28)20(12)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GKHLRAUAIUROLZ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03704

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 O 10.7041 8.2172 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.806 7.0036 0.0 0
M  V30 15 C 12.1959 8.374 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 14.2978 6.8469 0.0 0
M  V30 19 C 13.0776 9.5875 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 15.1795 8.0604 0.0 0
M  V30 24 Cl 12.4675 10.9578 0.0 0
M  V30 25 C 14.5694 9.4307 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 Cl 16.6713 7.9036 0.0 0
M  V30 30 Cl 15.451 10.6442 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 2 14 15
M  V30 41 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@OJl]BihTZVPH``HXbIHcjHNbKhcHhhheLleDdheELmdUEKNEKGFahHbbjhIbFjjZf@@@@ !Bu?q~@M^}bOsW@gx?upJHoWx@u{uoiXc|[~hSfHb}_`AMtM|NbOsW@hc|wpxSItwP_`BHoWx@c]C_chc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03705

>  <Molecule Name 2>
BTM03705

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-14(25)20(17(28)16(27)19(12)38-18(6)15(26)13(7)24)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
TVKMWZZMLVBXPZ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03705

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 10.7041 8.2172 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 12.806 7.0036 0.0 0
M  V30 15 C 12.1959 8.374 0.0 0
M  V30 16 C 9.8224 9.4307 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 12.806 9.7443 0.0 0
M  V30 20 C 10.4325 10.801 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Cl 14.2978 9.9011 0.0 0
M  V30 25 C 11.9243 10.9578 0.0 0
M  V30 26 Cl 9.5509 12.0145 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Cl 12.5344 12.3281 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 14 15
M  V30 41 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@@fl[JehTZVPH``HXbIHcjHfbKhcHhhheLlhideEDilUeEKNEKGLahHbbhJBZIjjZfH@@@ !Buwu~O}_|bGwWoWx@u{vH@gx?u?qozha}[zTSqtwPbOq~O}|NwpzH_]^}bGtSItwPc]A~Ox`B_c?_cha}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM03706

>  <Molecule Name 2>
BTM03706

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-14(25)16(27)20(17(28)19(12)38-18(6)15(26)13(7)24)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BVLKRIBYTLIQEO-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03706

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.7499 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 13.1179 6.4635 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 O 13.1179 4.0364 0.0 0
M  V30 14 C 13.9996 5.2499 0.0 0
M  V30 15 C 13.728 7.8338 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 15.4913 5.4067 0.0 0
M  V30 18 C 15.2198 7.9906 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 16.373 4.1932 0.0 0
M  V30 22 C 16.1014 6.7771 0.0 0
M  V30 23 Cl 15.8299 9.3609 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 17.5932 6.9339 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 13 14
M  V30 41 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NN@DilSAmhTZVPH`bHXbA@`jHZbEhcHhhiideEdhhdimLTeEKNICKHjhHbJ``jJZZjZfH@@@ !Buwu~O}_|bGwWoWx@u{u~O}_|[~jHoV~eD|]MtGx?wp{_Chb}u{tSItwPc]A~O}_|_c?_cm^}bKwWoWx?_c~HoXb}u{vH?Gx?u{vHoP

>  <Molecule Name>
BTM03707

>  <Molecule Name 2>
BTM03707

>  <InChI>
InChI=1S/C22H17Cl6N3O7S/c23-7-3-6-12-14(25)15(26)17(28)20(19(12)38-18(6)16(27)13(7)24)39-5-9(21(35)30-4-11(33)34)31-10(32)2-1-8(29)22(36)37/h3,8-9H,1-2,4-5,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GGWQHTLIPLLXFK-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl6N3O7S

>  <Major_Isotope_Mass>
676.891837

>  <ALogP>
4.3752

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03707

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <Precursor_InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -9.75 0.0 0
M  V30 2 C 3.8971 -9.0 0.0 0
M  V30 3 O 5.1961 -9.7499 0.0 0
M  V30 4 C 3.8971 -7.5 0.0 0
M  V30 5 O 5.1961 -6.75 0.0 0
M  V30 6 C 2.598 -6.75 0.0 0
M  V30 7 C 5.1961 -5.25 0.0 0
M  V30 8 O 1.299 -7.5 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 6.4951 -4.5 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 1.299 -4.5 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 O 3.8971 -2.9999 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.1961 -2.25 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 O 9.0932 0.0 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HIrVkIzOHiheELeidhbeAJcejjjj@HjZ@@@ !Bu{u~O}_|_`AWoS]|_c|w?Gx@U{wW_Xc|u?q~@Ha}bOrH?Gx@bGvH_Xc|bGu~Oxc|

>  <Molecule Name>
BTM03708

>  <Molecule Name 2>
BTM03708

>  <InChI>
InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)

>  <InChiKey>
IITQLVPAMWYCDQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(CCC(O)=O)=CC(O)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O10

>  <Major_Isotope_Mass>
358.089997

>  <ALogP>
-0.5506

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03708

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCC(O)=O)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

>  <Precursor_InChIKey>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HIrVkNZOHiheELehThdhaJkujjjjZ`BJ@@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}_c~H_Xc|_c~H_Xa}bOq~Owx?

>  <Molecule Name>
BTM03709

>  <Molecule Name 2>
BTM03709

>  <InChI>
InChI=1S/C15H18O10/c16-7-3-6(4-8(17)5-7)1-2-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-17,19-21H,1-2H2,(H,22,23)

>  <InChiKey>
QHJUKBKDRPAESF-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(CCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)=CC(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O10

>  <Major_Isotope_Mass>
358.089997

>  <ALogP>
-0.5506

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03709

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCC(O)=O)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

>  <Precursor_InChIKey>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaP@B@PqpTfumYV[^Zij@H`@@ !B_c?W_Xb}bOrHoWx?bOrHoXc|_`BHoXc|bOq~@Hb}bGt

>  <Molecule Name>
BTM03710

>  <Molecule Name 2>
BTM03710

>  <InChI>
InChI=1S/C11H13NO5/c13-8-3-7(4-9(14)5-8)1-2-10(15)12-6-11(16)17/h3-5,13-14H,1-2,6H2,(H,12,15)(H,16,17)

>  <InChiKey>
RAQLSJUZXXSFRJ-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(CCC(=O)NCC(O)=O)=CC(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO5

>  <Major_Isotope_Mass>
239.079373

>  <ALogP>
0.415

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03710

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCC(O)=O)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)

>  <Precursor_InChIKey>
ITPFIKQWNDGDLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 14.2894 5.9999 0.0 0
M  V30 16 C 12.9903 8.2499 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 Cl 14.2894 4.4999 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 15.5884 8.2499 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 Cl 16.8874 8.9999 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@CD`Xfgod\PH``HdbLh`zHrJJIIIZJIQQJ[EIJZVLBUSPPQUPSPMETuL@@@ !BupI~@M^}b@KW?M_|bKwWo]^}b@KW@hb}_`CWoWx@b@KW?H`B_c?W@m\B_`BHoWx@_`BH@h`BupJHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03711

>  <Molecule Name 2>
BTM03711

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(13(24)5-10)12-6-18(15(26)7-14(12)25)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GKFTUONZFIYACI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03711

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 8.6602 4.4999 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 5.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 8.6602 5.4999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 C 6.0621 6.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 7.4999 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 Cl 6.9282 8.4999 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GJ`Rngod\PH``Htb@haZHrJJIIIJJZIJ[SKKJJVLBIMPPQTEPSCUTuL@@@ !Bu{u~O}_|bKwWo]^}bOsW?M\BbKwWo]^}_`BH?Gx?_c?W@m_|bKwWoXb}_`A~Oxc|_c?W?Hb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03712

>  <Molecule Name 2>
BTM03712

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(13(24)5-10)12-6-15(26)18(7-14(12)25)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
HNEGIQHJMJMBKO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03712

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.75 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 Cl 6.4951 6.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Cl 3.8971 1.5 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 11.6913 1.5 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 12.9903 2.25 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.5 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hf`Zagod\PH`bHDBGHcjHrJJKIIQJISYQJXiJJVL\AYPPEPTEDtuTuL@@@ !B_c?W_Xa}u?q~Owx?bKvHoWx?b@JH_]^}bKvH?Gx?_c~H?Gx?u{vHo]^}bGu~Owx?bOq~Oxb}bKvH@hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03713

>  <Molecule Name 2>
BTM03713

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(13(24)5-10)12-6-14(25)15(26)7-18(12)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KHGMZDHEZJGTMZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03713

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbCH`HHrJJKIZJKYIQJJ[IJJVL\N^PPEA@UULuTuL@@@ !BbKu~Ox`Bu{vH_Xa}bOrH@hb}_c~H?M^}bGvH_X`BbKvH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03714

>  <Molecule Name 2>
BTM03714

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-13-5-10(1-2-11(13)12-6-15(25)16(26)7-14(12)24)36-9-18(21(33)28-8-20(31)32)29-19(30)4-3-17(27)22(34)35/h1-2,5-7,17-18H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JHKSVMRCWFTSLX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03714

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 5.5 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 4.0 0.0 0
M  V30 4 C 2.598 4.0 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 C 2.598 3.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 Cl 1.732 2.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 S 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 3.4641 -1.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 7.7942 1.0 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 8.6602 1.5 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbC@aJHrJJKIZJIKISJJ[IJJVL\NAPPEAAEULuTuL@@@ !B_`BH?M\BbKu~@Gx@upKW@gx@bOsW@hb}_`A~@Hc|upJHoWx@b@I~Oxb}u{vHoWx?bOq~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03715

>  <Molecule Name 2>
BTM03715

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(12-6-14(25)15(26)7-13(12)24)18(5-10)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZPMJQIVSHUOARX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03715

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LMQJBFRGXHMNOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -7.7942 -2.9999 0.0 0
M  V30 2 C -6.9282 -3.4999 0.0 0
M  V30 3 O -6.9282 -4.4999 0.0 0
M  V30 4 C -6.0621 -2.9999 0.0 0
M  V30 5 O -5.1961 -3.4999 0.0 0
M  V30 6 C -6.0621 -1.9999 0.0 0
M  V30 7 C -4.3301 -2.9999 0.0 0
M  V30 8 O -6.9282 -1.4999 0.0 0
M  V30 9 C -5.1961 -1.4999 0.0 0
M  V30 10 O -3.4641 -3.4999 0.0 0
M  V30 11 C -4.3301 -1.9999 0.0 0
M  V30 12 O -5.1961 -0.4999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -1.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -2.598 -1.9999 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.0 -3.5 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.0 -1.5 0.0 0
M  V30 24 C -0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0 CFG=1
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.866 -1.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 31 C 4.3301 0.0 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -1.4999 0.0 0
M  V30 38 C 8.6602 -0.5 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 C 10.3923 -0.5 0.0 0
M  V30 41 C 11.2583 0.0 0.0 0
M  V30 42 C 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 25 23
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=3
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 30 29
M  V30 30 1 30 31
M  V30 31 1 30 32 CFG=1
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 35 34
M  V30 35 1 35 36
M  V30 36 1 35 37 CFG=1
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 40 42
M  V30 42 1 9 11
M  V30 43 1 19 20
M  V30 44 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 25 30 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeSPA@@@DBNIMKFdfyYm^y[]yugV]XQQKKhYjjjj@`jjjjjjjhlAi]DX@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}MwpH_C]|M{u~@C^}Mwpw_C^}wrfUx@nxwrdKnM|irn@KnM|iB{c_J\k`B{c_JPnxwrgJx@

>  <Molecule Name>
BTM03716

>  <Molecule Name 2>
BTM03716

>  <InChI>
InChI=1S/C34H56O8/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-34(7)18-16-25-19-26(23(5)24(6)30(25)42-34)40-33-29(37)27(35)28(36)31(41-33)32(38)39/h19-22,27-29,31,33,35-37H,8-18H2,1-7H3,(H,38,39)/t21-,22-,27?,28?,29?,31?,33?,34-/m1/s1

>  <InChiKey>
IMDQIZPMVAIVQO-GDGKMQIRSA-N

>  <SMILES>
C([C@@]1(CCC=2C(O1)=C(C(=C(C2)OC3OC(C(O)C(O)C3O)C(O)=O)C)C)C)CC[C@H](C)CCC[C@H](C)CCCC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H56O8

>  <Major_Isotope_Mass>
592.397519

>  <ALogP>
2.5676

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03716

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUEDXNHFTDJVIY-DQCZWYHMSA-N

>  <Precursor_SMILE>
C([C@@]1(CCC=2C(O1)=C(C(=C(C2)O)C)C)C)CC[C@H](C)CCC[C@H](C)CCCC(C)C

>  <Precursor_InChI>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

>  <Precursor_InChIKey>
QUEDXNHFTDJVIY-DQCZWYHMSA-N

>  <Precursor_Major_Isotope_Mass>
416.3654

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.25 0.0 0
M  V30 2 C 6.4951 1.4999 0.0 0
M  V30 3 O 7.7942 2.2499 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 9.0932 1.4999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 O 9.0932 0.0 0.0 0
M  V30 9 C 10.3923 2.2499 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 10.3923 3.7499 0.0 0
M  V30 15 C 11.6913 1.4999 0.0 0
M  V30 16 O 3.8971 1.5 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 10.3923 -2.25 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 O 12.9903 2.2499 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 9.0932 -3.0 0.0 0
M  V30 24 O 11.6913 -3.0 0.0 0
M  V30 25 O 12.9903 -0.75 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 C -1.299 0.0 0.0 0
M  V30 28 C 0.0 -2.25 0.0 0
M  V30 29 C -2.598 -0.7499 0.0 0
M  V30 30 C -1.299 -2.9999 0.0 0
M  V30 31 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 12 18
M  V30 32 1 15 20
M  V30 33 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPE@@@DNKO@bfnalbbTTTRTTVfvbubRtb\rn^Z`jBibjZ`@H@@@ !BoX`?_orHo]\@_kvH@k___osW?Hc|bKwWoXb}mwwW@Gz}b@KWwwx?_orH@Gz}u{wW@GxBu?rH@Gx@_orH

>  <Molecule Name>
BTM03717

>  <Molecule Name 2>
BTM03717

>  <InChI>
InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)

>  <InChiKey>
XRYVIGQHAGBRFV-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OCC3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O10

>  <Major_Isotope_Mass>
432.105647

>  <ALogP>
1.0897

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03717

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIKIUQUXDNHBFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

>  <Precursor_InChIKey>
XIKIUQUXDNHBFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.0735

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 2.9999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 5.1961 4.4999 0.0 0
M  V30 13 C 3.4641 4.5 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 5.4999 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 11 16
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaP@G@QZkTfVVVYwe^cejB`A`Hf@@@ !B_c?WoXb}upJH@gx?u{u~@Db}bKwW?Gx?u?rH?Gx?u{wWoWx@_c~H@ha}_`@

>  <Molecule Name>
BTM03718

>  <Molecule Name 2>
BTM03718

>  <InChI>
InChI=1S/C17H15NO5/c19-15(20)10-18-16(21)13-8-4-5-9-14(13)17(22)23-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,21)(H,19,20)

>  <InChiKey>
JTMYEWPUKDLQEE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OCC2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H15NO5

>  <Major_Isotope_Mass>
313.095023

>  <ALogP>
2.0553

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03718

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIKIUQUXDNHBFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCC2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

>  <Precursor_InChIKey>
XIKIUQUXDNHBFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.0735

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 11.6913 4.5 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 Cl 14.2894 5.9999 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.25 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 11.6913 -3.0 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 7.7942 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 6.4951 -4.5 0.0 0
M  V30 37 C 7.7942 -6.75 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 39 O 6.4951 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbrH|BHh`jHrJJJZJHqPqEZIQSYIQRsbPIJBH`JHbjifjfi`@@@ !BupI~@M]}b@KW@gx?upI~@M]}uwvHo]^}upI~Ox`B_c?WoXb}bKu~Ox`BbKu~@H`Bu?rH?Gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03719

>  <Molecule Name 2>
BTM03719

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-8(24)17(26)19(28)15(7)16-12(4-9(25)18(27)20(16)29)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
USCQYCWSNUYBNL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03719

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

>  <Precursor_InChIKey>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 5.4999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 Cl 8.6602 4.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbrH|bHhcHHrJJJZJHqPriJIQSYIQRsbPIJBH`JHbjifjfi`@@@ !B_c?WoXb}u?q~Oxc|_c?W_Xb}bKu~@Ha}_c~H@m_|b@JH_Wx@bOrHoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03720

>  <Molecule Name 2>
BTM03720

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-9(25)17(26)19(28)15(7)16-8(24)4-12(18(27)20(16)29)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
LCPVUVHUGXUXFU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03720

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

>  <Precursor_InChIKey>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 3.0 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbrH|bH``jHrJJJZJHqPpiZIQSYIQRsbPIJBH`JHbjifjfi`@@@ !B_c?WoXb}u?q~Oxc|_c?W_Xb}bKu~@Ha}_c~H@m_|b@JH_Wx@b@JH?Ha}b@I~Oxa}u{vH_Wx?b@I~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM03721

>  <Molecule Name 2>
BTM03721

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-9(25)17(27)18(28)15(7)16-8(24)4-10(26)20(19(16)29)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FVBPYESJAHXNIO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03721

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

>  <Precursor_InChIKey>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 11.6913 4.4999 0.0 0
M  V30 8 C 12.9903 2.2499 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 Cl 11.6913 1.4999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 12.9903 6.7499 0.0 0
M  V30 17 C 10.3923 6.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -2.9999 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHbpH|bDhbjHrJJJZJHqSJGJYQSYIQRsbPKJBH`JHhjifjfi`@@@ !Bu?q~@M]}bOsW?Gx?u?q~@M]}uwvHo]^}u?q~Oxc|_c?Wo]^}bKwW?Gx?u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03722

>  <Molecule Name 2>
BTM03722

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-9(25)17(27)19(29)15(7)16-8(24)4-10(26)18(28)20(16)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PZWOSBGQTJASQY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03722

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

>  <Precursor_InChIKey>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 Cl 8.6602 4.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 8.6602 2.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHDbEHbrH|bH`cJHjbLbbbfbTlTtrVtRbfrRbecD`RTDEDuUUUTsUSTp`@@ !B_c?W_Xa}u?q~Owx?bOsW_Xa}bGu~@Ha}u?rH@gx?bOq~@Ha}bGvH@hc|_`BH?M_|bGwW_Wx@_c~H?H`BbGu~@Hc|upJH@gx@bGu~Oxc|

>  <Molecule Name>
BTM03723

>  <Molecule Name 2>
BTM03723

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-6-3-7(24)14(25)15(26)12(6)13-16(27)18(29)19(30)20(17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,16,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
JWWYROHLOZMYOT-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)C(C(=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03723

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-5(15)9(17)11(19)7(3)8-4(14)2-6(16)10(18)12(8)20/h1-2H

>  <Precursor_InChIKey>
YPDBBDKYNWRFMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 -1.4999 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 7.7942 -2.0 0.0 0
M  V30 7 C 6.0621 -1.9999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 8.6602 -1.5 0.0 0
M  V30 10 C 7.7942 -3.0 0.0 0
M  V30 11 C 6.0621 -2.9999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 8.6602 -0.4999 0.0 0
M  V30 15 O 9.5262 -1.9999 0.0 0
M  V30 16 C 6.9282 -3.4999 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 11 16
M  V30 34 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPM@@@DKGLfikgo`\bbTRbTTVUtVbTTrbT|VNZ`hJXjjjjih`@@ !B_hAW?H`Busu~@Db}U?qW?H`Bb@KWOWz@usv~`Db}U?rH@m\}U?q~w}\}?k}W@m^}_h@w_W{_UpKW@hb}u{wWoP

>  <Molecule Name>
BTM03724

>  <Molecule Name 2>
BTM03724

>  <InChI>
InChI=1S/C22H30O11/c1-3-12(10-31-21(30)14-7-5-4-6-13(14)19(26)27)9-8-11(2)32-22-17(25)15(23)16(24)18(33-22)20(28)29/h4-7,11-12,15-18,22-25H,3,8-10H2,1-2H3,(H,26,27)(H,28,29)

>  <InChiKey>
XYMLPWKOSQBQMT-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)OC2OC(C(O)=O)C(C(C2O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30O11

>  <Major_Isotope_Mass>
470.178812

>  <ALogP>
-1.4616

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03724

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)O)CC

>  <Precursor_InChI>
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.5 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 O 8.6602 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 9.5262 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 8.6602 -0.4999 0.0 0
M  V30 8 O 9.5262 0.0 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 6.9282 -1.4999 0.0 0
M  V30 12 C 8.6602 -1.4999 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 10.3923 2.4999 0.0 0
M  V30 15 C 11.2583 0.9999 0.0 0
M  V30 16 O 5.1961 -0.5 0.0 0
M  V30 17 O 6.0621 1.0 0.0 0
M  V30 18 C 7.7942 -2.0 0.0 0
M  V30 19 C 10.3923 -1.5 0.0 0
M  V30 20 C 11.2583 0.0 0.0 0
M  V30 21 O 12.1243 1.4999 0.0 0
M  V30 22 C 5.1961 1.5 0.0 0
M  V30 23 O 9.5262 -1.9999 0.0 0
M  V30 24 O 11.2583 -2.0 0.0 0
M  V30 25 O 12.1243 -0.5 0.0 0
M  V30 26 C 5.1961 2.5 0.0 0
M  V30 27 C 4.3301 3.0 0.0 0
M  V30 28 C 6.0621 3.0 0.0 0
M  V30 29 C 4.3301 4.0 0.0 0
M  V30 30 C 6.9282 2.5 0.0 0
M  V30 31 C 3.4641 4.5 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 12 18
M  V30 34 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPM@@@DNKO@bfnaolbbTTTRTTVfvbubRttb\rZ`jBibjZjjh`@@ !B_e?HoU\}R@IW?Oy_o`CHOWy@U{uWoTc|_e~H?Dc|U?q~wwy@rCuHOU^}U?qH?D`BU?qWoWy@U?qW?E^}_e}W?@

>  <Molecule Name>
BTM03725

>  <Molecule Name 2>
BTM03725

>  <InChI>
InChI=1S/C22H30O11/c1-3-12(9-8-11(2)23)10-31-20(29)13-6-4-5-7-14(13)21(30)33-22-17(26)15(24)16(25)18(32-22)19(27)28/h4-7,11-12,15-18,22-26H,3,8-10H2,1-2H3,(H,27,28)

>  <InChiKey>
QIWVTCFVSVSDOD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)OCC(CCC(C)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30O11

>  <Major_Isotope_Mass>
470.178812

>  <ALogP>
-1.6191

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03725

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)O)CC

>  <Precursor_InChI>
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 O 8.2942 -0.866 0.0 0
M  V30 3 O 7.2942 0.866 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 1.732 -0.5 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -0.866 1.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O 0.0 1.5 0.0 0
M  V30 24 O -1.732 1.5 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@J@HHpPwf}@DYIH]EeDeihheETZuUUULDC@@@ !B|wbt^Ha}u{vH@ha}_`BH?Ha}b@I~Oxa}u{vH@gx@bGvH@gx?_`AHoXb}u?rH@gx?

>  <Molecule Name>
BTM03726

>  <Molecule Name 2>
BTM03726

>  <InChI>
InChI=1S/C16H22O8S/c1-3-12(9-8-11(2)24-25(20,21)22)10-23-16(19)14-7-5-4-6-13(14)15(17)18/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)(H,20,21,22)

>  <InChiKey>
HLQJHTLLLDKXNR-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O8S

>  <Major_Isotope_Mass>
374.103539

>  <ALogP>
0.1343

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03726

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)O)CC

>  <Precursor_InChI>
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 7.7942 -0.75 0.0 0
M  V30 4 C 9.0932 1.4999 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 O 12.9903 2.2499 0.0 0
M  V30 15 N 11.6913 0.0 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 12.9903 -2.25 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 O 11.6913 -3.0 0.0 0
M  V30 25 O 14.2894 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`p@G@QZoQiLlllso{LksTEASEUTp@@ !B_c?WoXa}u?rH?Gx?u{u~@Db}bKwW?Gx?u?rH@gx?u{wWoWx@u?rH@gx@u{vH_Wx@

>  <Molecule Name>
BTM03727

>  <Molecule Name 2>
BTM03727

>  <InChI>
InChI=1S/C18H25NO6/c1-3-13(9-8-12(2)20)11-25-18(24)15-7-5-4-6-14(15)17(23)19-10-16(21)22/h4-7,12-13,20H,3,8-11H2,1-2H3,(H,19,23)(H,21,22)

>  <InChiKey>
XZSKYXPLDUAZTO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC=CC1)C(=O)NCC(O)=O)C(=O)OCC(CCC(C)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25NO6

>  <Major_Isotope_Mass>
351.168188

>  <ALogP>
-0.6535

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03727

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC=CC1)C(=O)O)C(=O)OCC(CCC(C)O)CC

>  <Precursor_InChI>
InChI=1S/C16H22O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,11-12,17H,3,8-10H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
RYPQSGURZSTFSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 3.9999 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 Cl 9.5262 6.9999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@DidQe`XRZPH`bHXbA@crHJbFhcHhhiieheDihdiYldhiYqIEUADQPTEQSMUMS@@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@u{vH@hc|u?sW?Hb}_`A~@M^}u{vH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03728

>  <Molecule Name 2>
BTM03728

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17(25)11(24)4-8)10-5-14(19(27)20(28)18(10)26)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BIGYPHSGISOCBE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03728

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 8.6602 7.4999 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 Cl 5.1961 7.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@DidQe`XRZPH`bHXBMHcrHJbFhcHhhihdimDihdiYldhiYqIEUADQPTEQSMUMS@@@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?upI~Oxb}_`CW_Wx?b@JH@m\B_c~H_Wx@_`CW_Xb}uwu~O}\B_c?W_]]}upKW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03729

>  <Molecule Name 2>
BTM03729

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17(26)11(24)4-8)10-5-12(25)20(19(28)18(10)27)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
KECBVVRKIPSKLI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03729

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Cl 16.8874 5.9999 0.0 0
M  V30 28 C 15.5884 8.2499 0.0 0
M  V30 29 Cl 14.2894 10.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@KLdTn`XRZPH``HXbIH`jHVbChcHhhheCeEDhheMhljhiYphumADTUPSPMQUMS@@@@ !Buwu~O}\BbGwWoWx@u{vH?Gx?upJH_]]}b@I~O}_|_c~H_]^}bGu~@M^}u{u~Oxc|_c?W?Gx?_c~H_Xa}bOrH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM03730

>  <Molecule Name 2>
BTM03730

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17(26)11(24)4-8)10-5-12(25)19(28)20(18(10)27)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
MPVZVJNJFQKLFE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03730

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 Cl 11.2583 2.9999 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 Cl 9.5262 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 34 O 6.9282 -3.5 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OFdZe`XRZPH`bHXBAHbJHzbIhcHhhihdUEEDeMDifdhiYqIdMADQTEPSQMUMS@@@@ !Bu{wW?Gx?_`CW_Xb}uwwW@gx?bOq~Oxb}uwvHoXc|_c?W@gx?_c~Ho]^}bKwWoXb}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03731

>  <Molecule Name 2>
BTM03731

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17(26)11(24)4-8)10-5-12(25)18(27)19(28)20(10)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZJESWJVEMLPHHM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03731

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHBbD`cHhhiicEEhbeDhildhiYqIyEADQAAEUSMUMS@@@@ !B_c?WoXa}upI~Ox`B_c?WoXa}bKu~Ox`Bu{vH_Xa}_c~H@hc|bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03732

>  <Molecule Name 2>
BTM03732

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-11-4-8(3-9(17(11)25)10-5-12(24)19(27)20(28)18(10)26)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XRHCYXWOTSVLLP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03732

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHBBDhcHhhiicEEhdUDhildhiYqIyEADQAAEUSMUMS@@@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}uwwW@gx?_`CWo]^}u?q~Owx?u{wW?M^}_`CW?Hc|u?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03733

>  <Molecule Name 2>
BTM03733

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(10-5-11(24)19(27)20(28)18(10)26)17(25)14(4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NDZPBLHQXQKCKC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03733

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 C 5.1961 2.25 0.0 0
M  V30 4 C 6.4951 4.5 0.0 0
M  V30 5 Cl 3.8971 1.5 0.0 0
M  V30 6 C 6.4951 1.5 0.0 0
M  V30 7 Cl 6.4951 6.0 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 Cl 6.4951 0.0 0.0 0
M  V30 10 C 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 9.0932 6.0 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 12.9903 3.7499 0.0 0
M  V30 19 C 11.6913 5.9999 0.0 0
M  V30 20 Cl 10.3923 8.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -2.25 0.0 0
M  V30 31 C 12.9903 -2.2499 0.0 0
M  V30 32 C 3.8971 -3.0 0.0 0
M  V30 33 O 14.2894 -2.9999 0.0 0
M  V30 34 O 12.9903 -0.7499 0.0 0
M  V30 35 N 2.598 -2.2499 0.0 0
M  V30 36 C 3.8971 -4.5 0.0 0
M  V30 37 O 5.1961 -5.25 0.0 0
M  V30 38 O 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbpHbbLhcHhhiicEDeDkDhildhiYqIxeADQAAQUSMUMS@@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?_c?W_Xb}u?q~Owx?u{wWoXb}bKwW@m^}_`CW?Hc|u?q~@M^}_`CW?M\Bu{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03734

>  <Molecule Name 2>
BTM03734

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-10(9-5-11(24)18(27)19(28)17(9)26)20(12(25)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GHVLYRSRJFWVSR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03734

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 4.0 0.0 0
M  V30 2 C 4.3301 3.0 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 5.1961 2.5 0.0 0
M  V30 5 Cl 2.598 3.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 6.0621 3.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 Cl 4.3301 0.0 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 Cl 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 5.1961 -1.4999 0.0 0
M  V30 26 O 6.9282 -1.5 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 6.0621 -1.9999 0.0 0
M  V30 29 C 4.3301 -1.9999 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 4.3301 -2.9999 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 3.4641 -3.4999 0.0 0
M  V30 34 O 10.3923 -0.4999 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 2.598 -2.9999 0.0 0
M  V30 37 C 3.4641 -4.4999 0.0 0
M  V30 38 O 4.3301 -4.9999 0.0 0
M  V30 39 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHtbCHapHBbLh`jHrJJJYSJJFIYFIQSYIQRs`SrJBHFjjjjifjfia@@@ !BOwz}bKwW?H`?_osWOwz}u{wW@Gx?_c}~@m_|b@KW_]\@_`A~@G{|u?rH@Gz}bOrHOw{|bKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM03735

>  <Molecule Name 2>
BTM03735

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(15(25)9(24)4-7)14-16(26)17(27)18(28)19(29)20(14)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,17,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
JCFJWQIABCXUJZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03735

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 9.0932 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|BHh`jHrJJJZXqQSQHzIQSYIQRsbPIJBHbZjjjifjfia@@@ !B_c?WoXa}upI~Ox`B_c?WoXa}bKu~Oxc|u{vH_Wx@bGu~Ox`Bb@JH@gx@b@KW@hb}u{u~@Gx?b@JH@hb}_`BH@m\Bb@I~@Hb}_c~H@`

>  <Molecule Name>
BTM03736

>  <Molecule Name 2>
BTM03736

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-3-7(16(26)19(29)18(8)28)15-17(27)9(24)4-10(25)20(15)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,9,11-12,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
IOJHFQZVXDUKOD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03736

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

>  <Precursor_InChIKey>
HOPMUCXYRNOABF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 Cl 2.598 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 Cl 4.3301 -1.9999 0.0 0
M  V30 8 C 2.598 -2.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@AZ\gIZ`bBQCHcHhhih]DhieErWhpQDUUUMD@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}u?rwoWz@upJH?K_|u{u~`Gx@_c?W?M_|

>  <Molecule Name>
BTM03737

>  <Molecule Name 2>
BTM03737

>  <InChI>
InChI=1S/C12H11Cl3O7/c13-3-1-2-4(6(15)5(3)14)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,16-18H,(H,19,20)

>  <InChiKey>
PPISXGOTHJRYJI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(Cl)C(Cl)=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O7

>  <Major_Isotope_Mass>
371.957036

>  <ALogP>
2.1358

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03737

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HSQFVBWFPBKHEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(Cl)C(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H

>  <Precursor_InChIKey>
HSQFVBWFPBKHEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\DPPHYDYEEEDhSDhildhiYqTDQQULuTuL@@@ !B_`BH?M_|bGu~@M]}_`BH@hc|upJH_X`B_c~H_Xa}u{u~Ox`B_c~H_]^}b@KW?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM03738

>  <Molecule Name 2>
BTM03738

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-1-3-10(22)14(13(7)18)29-6-9(15(26)20-5-12(24)25)21-11(23)4-2-8(19)16(27)28/h1,3,8-9,22H,2,4-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
FRYMDCIASYNCGV-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=C(Cl)C(Cl)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.4564

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03738

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HSQFVBWFPBKHEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(Cl)C(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H

>  <Precursor_InChIKey>
HSQFVBWFPBKHEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Br 10.3923 1.4999 0.0 0
M  V30 6 C 11.2583 2.9999 0.0 0
M  V30 7 O 8.6602 4.4999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 Br 12.1243 2.4999 0.0 0
M  V30 10 C 11.2583 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Br 10.3923 5.4999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Br 6.9282 5.4999 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Br 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLQsDRBLlSHhhihdYhldlheEMdeEKNI@hhHbJB@jjfZjZf@@@ !BoXc|bC}~@Gz}bKwWoX`BbC}~Owx?_kwW_X`Bus}~Owy}bKvHOwx?_kvHOwxBbKwW@Gz}bOsWOwx?_kwWoX`?_`JHOwz}bKwW?M\?_`

>  <Molecule Name>
BTM03739

>  <Molecule Name 2>
BTM03739

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-9(24)15(5-14(8)38-20-11(26)4-10(25)18(27)19(20)28)39-7-13(21(35)30-6-17(33)34)31-16(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
QAIQSTQCHUYJRN-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.573

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03739

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Br 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Br 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 14.2894 4.4999 0.0 0
M  V30 12 S 10.3923 2.25 0.0 0
M  V30 13 C 15.5884 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 Br 15.5884 2.2499 0.0 0
M  V30 17 C 16.8874 4.4999 0.0 0
M  V30 18 C 15.5884 6.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 16.8874 5.9999 0.0 0
M  V30 21 Br 15.5884 8.2499 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Br 18.1865 6.7499 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@JelVImhTZVPLPcDDqM@csDJqNlSHhhihdXeDleEeMMdeEKNIHlhHbJB`bjfZjZf@@@ !BbKu~Oxc|u{vHoWx@bKu~Oxc|u?rH@gx@u{vHoXc|upKW?H`Bu{wW_Xb}_`CW?H`BupJH@gx@bKu~@Hc|b@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03740

>  <Molecule Name 2>
BTM03740

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)14(4-9(8)24)38-20-15(5-11(26)18(27)19(20)28)39-7-13(21(35)30-6-17(33)34)31-16(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VGXHZHMBXLDCSP-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)C=C1Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.573

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03740

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 O 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 9.0932 9.0 0.0 0
M  V30 12 Br 12.9903 6.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 9.0932 10.5 0.0 0
M  V30 15 C 7.7942 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Br 10.3923 11.25 0.0 0
M  V30 18 C 7.7942 11.25 0.0 0
M  V30 19 C 6.4951 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 6.4951 10.5 0.0 0
M  V30 23 Br 5.1961 8.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Br 5.1961 11.25 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@LilVAmhTZVPLPcDDBMLPKDZqElSHhhihdmLheLdhmLTeEKNIDjhHbJ`hJJZZjZf@@@ !B_c?WoXb}u?q~Oxc|_c?WoXb}bKvHo]\BbOq~O}^}_`BH_Xa}u?q~Owx?_c?WoXb}u{vHoWx?upI~O}^}u{wW?M_|_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03741

>  <Molecule Name 2>
BTM03741

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)14(4-9(8)24)38-20-11(26)5-15(18(27)19(20)28)39-7-13(21(35)30-6-17(33)34)31-16(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YVLBASGWUASNOP-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)C=C1Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.573

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03741

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Br 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 6.4951 6.0 0.0 0
M  V30 13 Br 10.3923 8.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 5.1961 6.75 0.0 0
M  V30 16 C 6.4951 4.5 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 Br 5.1961 8.25 0.0 0
M  V30 20 C 3.8971 6.0 0.0 0
M  V30 21 C 5.1961 3.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 C 3.8971 4.5 0.0 0
M  V30 26 Br 5.1961 2.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Br 2.598 3.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@@nlVFehTZVPLP`HdqCLQKDfqKlSHhhheDdYhhdididUeEKNEBahHbbhJ`fIjjZf@@@ !B_`BH@m\BbKu~@M^}_`BH?H`BupKW?M\BbKwWoWx@b@I~Owx?u?sW?Hb}u{vHoWx@_`A~Ox`B_c?W@hb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03742

>  <Molecule Name 2>
BTM03742

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)15(5-9(8)24)38-19-11(26)4-12(27)20(18(19)28)39-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
MOVUFEYSBAYKNF-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(C(=CC2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)C=C1Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.4456

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03742

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Br 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 Br 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 14.2894 5.9999 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 Br 15.5884 2.2499 0.0 0
M  V30 23 C 16.8874 4.4999 0.0 0
M  V30 24 C 15.5884 6.7499 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 16.8874 5.9999 0.0 0
M  V30 29 Br 15.5884 8.2499 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 Br 18.1865 6.7499 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@GBlYLahTZVPLP`HXqKLRkDNqOlSHhhheBdhieEDilleeMKNENmhHbbj`f`ZJjZf@@@ !Bu{u~O}_|bKwW_Wx@uwvH?Gx?u?rHo]^}u{vH?Gx?_c?W?Hb}u{vHoXb}u{wWoWx?bOq~O}_|u?rHoXb}u{vH?H`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03743

>  <Molecule Name 2>
BTM03743

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)15(5-9(8)24)38-19-12(27)4-11(26)18(28)20(19)39-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XEGKMSHLAARYSZ-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.573

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03743

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 Br 3.4641 5.5 0.0 0
M  V30 6 C 2.598 4.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 Br 1.732 4.5 0.0 0
M  V30 10 C 2.598 3.0 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 Br 3.4641 1.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 6.0621 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 7.7942 3.9999 0.0 0
M  V30 20 Br 6.9282 5.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 Br 8.6602 4.4999 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLQpHrqJlSHhhihdYhddeieEMdeEKNI@dhHbJBBJjfZjZf@@@ !B_c?WoXb}u?q~Oxc|_c?WoXb}bKvHoXc|_c}~@Ha}bGvH?Gx?_c}~@Hb}b@KW@hb}u{u~@Gx?bOrH@hb}_`BH?M\Bb@I~@Hb}_c~H?@

>  <Molecule Name>
BTM03744

>  <Molecule Name 2>
BTM03744

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-4-14(38-20-11(26)3-10(25)18(27)19(20)28)15(5-9(8)24)39-7-13(21(35)30-6-17(33)34)31-16(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PSKORJQAXKKINQ-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.573

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03744

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Br 10.3923 5.4999 0.0 0
M  V30 6 C 9.5262 6.9999 0.0 0
M  V30 7 O 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 Br 10.3923 7.4999 0.0 0
M  V30 10 C 8.6602 7.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Br 6.9282 7.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Br 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Br 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLQsDRqL`cHhhihdYhledheEMdeEKNI@hhHbJB@jjfZjZf@@@ !B_`BH?M_|bKu~@M^}_`BH@m\BupKW@m^}_`A~O}_|u?q~@Gx@u?sWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03745

>  <Molecule Name 2>
BTM03745

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-5-15(9(24)4-14(8)38-20-11(26)3-10(25)18(27)19(20)28)39-7-13(21(35)30-6-17(33)34)31-16(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WQLWTWIRHUJOJO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.4456

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03745

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 12.75 0.0 0
M  V30 2 C 7.7942 11.25 0.0 0
M  V30 3 C 9.0932 10.5 0.0 0
M  V30 4 C 6.4951 10.5 0.0 0
M  V30 5 Br 10.3923 11.25 0.0 0
M  V30 6 C 9.0932 9.0 0.0 0
M  V30 7 C 6.4951 9.0 0.0 0
M  V30 8 C 7.7942 8.25 0.0 0
M  V30 9 Br 5.1961 8.25 0.0 0
M  V30 10 O 7.7942 6.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Br 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Br 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Br 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Br 12.9903 3.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 8
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbYEcd\V^PLPcDDqKLSsDbBLlRkDrJJKIYQQSSI[QJJ[IJJVL\AIPPESUUUUSMUMSB@@@ !BupKWoWx@_c?W?M_|_`A~@M\Bu{u~O}_|bKwWoWx@u{u~O}_|upKWo]^}_c?WoXb}upJH@gx?_`CWo]^}upI~O}^}bKwWoWx?u?q~@M^}

>  <Molecule Name>
BTM03746

>  <Molecule Name 2>
BTM03746

>  <InChI>
InChI=1S/C22H20Br7N3O7S/c23-7-3-9(25)12(4-8(7)24)39-19-16(27)15(26)17(28)20(18(19)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PTYXXOVSLXUELN-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=C(OC=2C(C(Br)=C(C(C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)C=C1Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br7N3O7S

>  <Major_Isotope_Mass>
1022.530556

>  <ALogP>
4.1801

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03746

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=C(OC=2C(=C(Br)C(=CC2Br)Br)Br)C=C1Br)Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 11.25 0.0 0
M  V30 2 C 6.4951 10.5 0.0 0
M  V30 3 C 6.4951 9.0 0.0 0
M  V30 4 C 7.7942 11.25 0.0 0
M  V30 5 Br 5.1961 8.25 0.0 0
M  V30 6 C 7.7942 8.25 0.0 0
M  V30 7 Br 7.7942 12.75 0.0 0
M  V30 8 C 9.0932 10.5 0.0 0
M  V30 9 O 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 9.0 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Br 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Br 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Br 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelQImhTZVPLPcDXqKLSsDbBBlSHhhih]EEMBeheEMdeEKNI@dhHbIjjjjfZjZfD@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@upKW_Wx@_c?W@hc|upKW_Wx@u?sW@m]}upI~O}]}bKwW_Wx?upI~O}]}uwwW@m_|_c}~@M]}_c?W@`

>  <Molecule Name>
BTM03747

>  <Molecule Name 2>
BTM03747

>  <InChI>
InChI=1S/C22H21Br6N3O7S/c23-8-1-3-13(17(27)16(8)26)38-19-9(24)5-10(25)20(18(19)28)39-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,9,11-12,20H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HEFZXHISQQNDBI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(=CC1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C(=C(C=C2)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br6N3O7S

>  <Major_Isotope_Mass>
944.620044

>  <ALogP>
3.6

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03747

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FLRODCDHJZNIGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1Br)Br)Br)OC2=C(C(=C(C=C2)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-3-7(15)12(8(16)4-5)19-9-2-1-6(14)10(17)11(9)18/h1-4H

>  <Precursor_InChIKey>
FLRODCDHJZNIGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 9.5262 2.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 Cl 11.2583 3.9999 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBCH`JHrJJJYSJIZXqJJ[IJJV\BNQPQ@EAQULuTuL@@@ !Bu?sWoWx@_c?W@hc|upI~@Hb}_`CW?Gx?bOrH?M^}bGu~@M_|u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03748

>  <Molecule Name 2>
BTM03748

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-13-3-1-2-11(19(13)25)12-6-10(7-14(24)20(12)26)36-9-16(21(33)28-8-18(31)32)29-17(30)5-4-15(27)22(34)35/h1-3,6-7,15-16H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZCXNHRNKUVLUSG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03748

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 3.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbCHcpHrJJJYSJHsYQJJ[IJJV\BNAPQ@EAEULuTuL@@@ !BbGvH@gx?_`BHo]^}bKu~O}\B_c~H_Wx@u{wWo]_|_c?Wo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03749

>  <Molecule Name 2>
BTM03749

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-6-12(19(25)13(24)7-10)11-2-1-3-16(20(11)26)36-9-15(21(33)28-8-18(31)32)29-17(30)5-4-14(27)22(34)35/h1-3,6-7,14-15H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
PHARTXHCCQEAQA-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C2=C(C(=CC=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03749

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 6.0 0.0 0
M  V30 2 C 3.8971 4.5 0.0 0
M  V30 3 C 2.598 3.7499 0.0 0
M  V30 4 C 5.1961 3.7499 0.0 0
M  V30 5 Cl 1.299 4.5 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 6.4951 4.5 0.0 0
M  V30 8 C 5.1961 2.2499 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 6.4951 6.0 0.0 0
M  V30 12 Cl 3.8971 0.0 0.0 0
M  V30 13 S 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 10.3923 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbC@`JHrJJJYSJKJXqJJ[IJJV\BNQPQ@EAQULuTuL@@@ !Bu{u~O}\BbKwW_Wx@uwwW@hc|upKWoXb}_`A~@H`Bb@KW@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03750

>  <Molecule Name 2>
BTM03750

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-6-12(19(26)14(25)7-10)11-2-1-3-13(24)20(11)36-9-16(21(33)28-8-18(31)32)29-17(30)5-4-15(27)22(34)35/h1-3,6-7,15-16H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KHWXMDCFQUUAEG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03750

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 C 2.598 0.9999 0.0 0
M  V30 4 C 3.4641 2.4999 0.0 0
M  V30 5 Cl 2.598 0.0 0.0 0
M  V30 6 C 1.732 1.4999 0.0 0
M  V30 7 C 4.3301 2.9999 0.0 0
M  V30 8 C 2.598 2.9999 0.0 0
M  V30 9 C 1.732 2.4999 0.0 0
M  V30 10 C 5.1961 2.5 0.0 0
M  V30 11 C 4.3301 3.9999 0.0 0
M  V30 12 S 5.1961 1.5 0.0 0
M  V30 13 C 6.0621 3.0 0.0 0
M  V30 14 C 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 Cl 6.9282 2.5 0.0 0
M  V30 17 C 6.0621 4.0 0.0 0
M  V30 18 Cl 5.1961 5.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 7.7942 1.0 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 8.6602 1.5 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBOHbJHrJJJYPqIQJqJJ[IJJV\BVAPQ@DEEULuTuL@@@ !BbKu~Oxc|u{vHoWx@bKvH?M\BbOsWoWx@_`CW@m\BbOrH?M^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m_|_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03751

>  <Molecule Name 2>
BTM03751

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-6-12(11-2-1-3-13(24)19(11)26)20(14(25)7-10)36-9-16(21(33)28-8-18(31)32)29-17(30)5-4-15(27)22(34)35/h1-3,6-7,15-16H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GHTORKAPGUELKW-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03751

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbG@`JHrJJJYPqZIEQJJ[IJJV\BV^PQ@DDUULuTuL@@@ !Bo]\?_osWoXb}upA~o]_|upJH?M^}b@A~@GxBbOsW@m\@_`JH@Gz}b@JHOwxBbKvH@Gz}b@JH@h`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM03752

>  <Molecule Name 2>
BTM03752

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-6-12(11-2-1-3-13(24)19(11)25)20(26)16(7-10)36-9-15(21(33)28-8-18(31)32)29-17(30)5-4-14(27)22(34)35/h1-3,6-7,14-15H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
SJUKZAUEWOYCOI-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03752

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 6.0 0.0 0
M  V30 2 C 6.4951 4.5 0.0 0
M  V30 3 C 5.1961 3.75 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0
M  V30 5 Cl 3.8971 4.5 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 9.0932 4.5 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 Cl 7.7942 6.75 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 5.9999 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 12.9903 3.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbK@crHRbLbbbfTLTtRNbTTvRTTlxD\B`bAjjjjfZjZfD@@ !BbKu~Oxc|u{vHoWx@bKvH?M_|bOsWoWx@bKu~@M\BbOrH@h`BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03753

>  <Molecule Name 2>
BTM03753

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-1-2-9(18(10)26)17-19(27)11(24)6-12(25)20(17)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,11,13-14,20H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HYZDUSAMOGFMFM-UHFFFAOYSA-N

>  <SMILES>
C=1C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03753

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C2=C(C(=CC=C2)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-4-8(12(17)10(15)5-6)7-2-1-3-9(14)11(7)16/h1-5H

>  <Precursor_InChIKey>
SUBRHHYLRGOTHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 7.7942 6.75 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 O 9.0932 -3.0 0.0 0
M  V30 24 C 6.4951 -2.9999 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 Cl 3.8971 1.5 0.0 0
M  V30 27 C 6.4951 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 3.8971 -4.4999 0.0 0
M  V30 33 C 5.1961 -6.75 0.0 0
M  V30 34 O 6.4951 -7.5 0.0 0
M  V30 35 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 9
M  V30 36 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@GBolfkghTPH``HtbIhcHhhdidhideEieeeEKFAHjhHHjB`fFjijX@@@ !BbKu~Oxc|u{vHoXb}upJH?Gx?u{vHoTb}MwwW@gx?oc~~O}^}bKwWoY]}_c?W@gx?oc?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM03754

>  <Molecule Name 2>
BTM03754

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)19-13(24)5-6-14(25)20(19)35-10-16(21(32)27-9-18(30)31)28-17(29)8-7-15(26)22(33)34/h1-6,15-16H,7-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
CAEMHUCZVYJFHB-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03754

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 11.2583 5.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@HfojnkghTPHa`HDbLhcHhhhhhjdmDeMMdeEKNIG@hBb@`bjYjijX@@@ !BoX`BbC}~_X`@_kwW_X`BbC}~?Dc|Ms}~@Kx@okwW_I\?_`KW@Kz}upA~o]\Bus}~@m^}u{wWOwx?_`KWoXb}u?sWOwx

>  <Molecule Name>
BTM03755

>  <Molecule Name 2>
BTM03755

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)19-13(24)5-7-16(20(19)25)35-10-15(21(32)27-9-18(30)31)28-17(29)8-6-14(26)22(33)34/h1-5,7,14-15H,6,8-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
VPVRAWXUONFRFM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03755

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 C 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 5.1961 5.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 S 5.1961 1.5 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 8.6602 2.4999 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 8.6602 1.4999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 7.7942 -2.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 7.7942 -3.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 -3.5 0.0 0
M  V30 31 O 6.9282 -3.5 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@HfojnkghTPHabHDBLhcHhhhhh\dmDeMMdeEKNIG@hBb@`bjYjijX@@@ !Bu{wW?Gx?uwu~@Hb}uwwW?Gx?UpHH?M^}?`C~@M\BrGsWoWx@?`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03756

>  <Molecule Name 2>
BTM03756

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)19-16(7-5-13(24)20(19)25)35-10-15(21(32)27-9-18(30)31)28-17(29)8-6-14(26)22(33)34/h1-5,7,14-15H,6,8-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
YOMINTRTUYRAFW-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03756

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPHabHDbO@cHhhhhhtldheEMdeEKNIKGHBb@@jjYjijX@@@ !B_c?WoXb}_c?W?H`B_c?WoXa}u{u~@M_|u?q~@M_|u{wW?M^}_`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03757

>  <Molecule Name 2>
BTM03757

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-13-5-6-14(24)20(25)19(13)11-1-3-12(4-2-11)35-10-16(21(32)27-9-18(30)31)28-17(29)8-7-15(26)22(33)34/h1-6,15-16H,7-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
DBJKIRAQIIFMPS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03757

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 C 4.3301 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 6 7
M  V30 37 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHaRHLbG@`JHrJIKJJJZYEQJJ[IJJVTLV^P@SUUUULuTuLH@@ !BUwwW`gz?u{wWoWy_u{wW?Gx?_`CWoXb}u{wW?Gx?_c?Wo]_|u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03758

>  <Molecule Name 2>
BTM03758

>  <InChI>
InChI=1S/C22H23Cl4N3O6S/c23-11-3-1-10(2-4-11)18-19(25)12(24)7-15(20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)6-5-13(27)22(34)35/h1-4,7,13-15,19H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
NRKUITUCTGOAHZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(C=C(C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl4N3O6S

>  <Major_Isotope_Mass>
597.006167

>  <ALogP>
1.7934

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03758

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=CC(=C2Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
FXRXQYZZALWWGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 7.7942 0.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 4.0 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 5.1961 2.5 0.0 0
M  V30 23 Cl 5.1961 4.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 6.9282 -0.5 0.0 0
M  V30 26 C 5.1961 -0.4999 0.0 0
M  V30 27 C 6.9282 -1.5 0.0 0
M  V30 28 O 5.1961 -1.4999 0.0 0
M  V30 29 N 4.3301 0.0 0.0 0
M  V30 30 O 6.0621 -2.0 0.0 0
M  V30 31 C 7.7942 -2.0 0.0 0
M  V30 32 C 3.4641 -0.4999 0.0 0
M  V30 33 C 7.7942 -3.0 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 8.6602 -3.5 0.0 0
M  V30 36 O 1.732 -0.4999 0.0 0
M  V30 37 O 2.598 1.0 0.0 0
M  V30 38 N 9.5262 -3.0 0.0 0
M  V30 39 C 8.6602 -4.5 0.0 0
M  V30 40 O 7.7942 -5.0 0.0 0
M  V30 41 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\FE@Acj]klR^QPH`bHXbAHaRH\b@`aJHjbFhcHhhiimhhihedXeEMdeEKNIHlhHbJBHbjjYjijX@@@ !B_c~Ho]]}bOq~O}_|_c~Ho]]}u{u~O}]}bKwW?Gx?bOq~O}^}bKvHoXb}_c~H@hb}_`BH@m\Bb@I~@Hb}_`BH?H`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03759

>  <Molecule Name 2>
BTM03759

>  <InChI>
InChI=1S/C22H16Cl9N3O6S/c23-11-9(12(24)15(27)17(29)14(11)26)10-13(25)16(28)18(30)19(31)20(10)41-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
HTQPHBLWUNORJE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl9N3O6S

>  <Major_Isotope_Mass>
764.795655

>  <ALogP>
6.5108

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03759

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

>  <Precursor_InChIKey>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
493.6885

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Cl 7.7942 5.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 Cl 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 5.1961 4.5 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 Cl 5.1961 2.5 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\FE@Acj]klR^QPH`bHXbAHaRH\b@haJHJBJhcHhhiimhhiillheEMdeEKNIHlhHbJBHbjjYjijX@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoWx?b@KWoXa}_`BH_Wx?bOrH@hb}bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH?Hc|bKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03760

>  <Molecule Name 2>
BTM03760

>  <InChI>
InChI=1S/C22H16Cl9N3O6S/c23-11-9(12(24)16(28)18(30)15(11)27)10-13(25)17(29)19(31)20(14(10)26)41-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
YZMICIMFPNYFLU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl9N3O6S

>  <Major_Isotope_Mass>
764.795655

>  <ALogP>
6.5108

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03760

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

>  <Precursor_InChIKey>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
493.6885

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.9282 2.4999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 S 6.9282 1.4999 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\FE@Acj]klR^QPH`bHXbAHaRH\b@haJHJbJ`cHhhiimhhiimdheEMdeEKNIHlhHbJBHbjjYjijX@@@ !Buwu~O}_|bGwWoWx@u{u~O}\Bu?sW_]\B_c}~@M^}bGwWo]_|_c}~O}]}u?sW_]\B_c?W_Xb}uwu~O}\B_c?W_]]}u?sW@gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM03761

>  <Molecule Name 2>
BTM03761

>  <InChI>
InChI=1S/C22H16Cl9N3O6S/c23-11-9(12(24)16(28)17(29)15(11)27)10-13(25)18(30)20(19(31)14(10)26)41-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
CMTYBKUPZCQGTQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl9N3O6S

>  <Major_Isotope_Mass>
764.795655

>  <ALogP>
6.5108

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03761

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16

>  <Precursor_InChIKey>
ONXPZLFXDMAPRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
493.6885

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCH`HHbbLbbbbbcbrRrbTTvRTTlxd\|`JHB@jjfZjZf@@@ !Bo]_|us}~o]\@_kvHo]\Bus}~?M\BbKwW@Gx@_`JH@h`@_`A~@h`@_kvH@h`?_`JHoX`@_kvH?Hc|b@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM03762

>  <Molecule Name 2>
BTM03762

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(27)19(10)9-5-16(13(26)6-12(9)25)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GCBYRIKEISJQDS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03762

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCH`JHbBLbbbbbcbrVRbTTvRTTlxd\|`JHB@jjfZjZf@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@Gx?b@JH@gx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03763

>  <Molecule Name 2>
BTM03763

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(27)19(10)9-5-13(26)16(6-12(9)25)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CAIRRJNPSYDOGA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03763

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.7499 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 12.9903 -2.25 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 14.2894 -2.9999 0.0 0
M  V30 33 O 11.6913 -3.0 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@bJHrbLbbbbbcbRRVfTTvRTTlxd\B`JHBBJjfZjZf@@@ !Bu?sW_Wx@upI~Ox`BupKWoWx@uwvHo]_|_c}~O}^}bKvHo]_|_c?WoWx@u?rH?M_|_`CWoWx@u?sW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM03764

>  <Molecule Name 2>
BTM03764

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(27)19(10)9-5-12(25)13(26)6-16(9)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UHSIKEQDOHEZIF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03764

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 6.4951 4.5 0.0 0
M  V30 12 C 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 6.4951 6.0 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 Cl 6.4951 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 3.8971 1.5 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.25 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 3.8971 -4.5 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHabHDBKHaJHjbLbbbbbatRrTVTtvRTTlxd|b`JHB`bjfZjZf@@@ !BOwz}u{vHOw{|u?rHOwy}u{vHo]\@_c}~OwxBu?sW_]\@_`A~OwxBu?sW_]\@_gwW@m\?_`KW_]]}us}~Ow{|u{vH_]_|us}~

>  <Molecule Name>
BTM03765

>  <Molecule Name 2>
BTM03765

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-3-16(19(20(10)27)9-5-12(25)13(26)6-11(9)24)37-8-15(21(34)29-7-18(32)33)30-17(31)4-2-14(28)22(35)36/h1,3,5-6,14-15H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OIXCCBTUOXPURW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03765

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 9.5262 2.9999 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 Cl 9.5262 6.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 11.2583 5.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHa`HDbKHaJHjbLbbbbbblRrTVTtvRTTlxd|b`JHB`bjfZjZf@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@M^}_c~H@h`Bu?q~@Gx@u{u~@Hc|u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03766

>  <Molecule Name 2>
BTM03766

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-3-16(20(27)19(10)9-5-12(25)13(26)6-11(9)24)37-8-15(21(34)29-7-18(32)33)30-17(31)4-2-14(28)22(35)36/h1,3,5-6,14-15H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KFIVRWGFVFLAJE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03766

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 C 14.2894 4.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.7499 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbC@arHbbLbbbrVbbbTIbTTvRTTlXx|R``JBHhjfZjZf@@@ !B_`BH?M_|bKu~@Gx@upKW@gx@bOsW@hb}_`CWoWx@b@JH@m\BbKvH@gx?bKwWoXb}_c~H?Gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03767

>  <Molecule Name 2>
BTM03767

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(19(10)9-5-13(26)14(27)6-12(9)25)37-8-16(21(34)29-7-18(32)33)30-17(31)4-3-15(28)22(35)36/h1-2,5-6,15-16H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RIEDMNCLXDMHMR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03767

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 C 5.1961 5.4999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHarHBBDhcHhhlehhiidUDhildhiXqqyEA@TuUUUSMUMSB@@@ !BbKu~Ox`Bu{vH_Xa}b@JH@hb}b@I~Owx@bGwWoXa}b@I~Owx?bKvH?Hb}_`A~O}\Bb@KWoXb}bKu~Ox`BbKu~@Hb}b@I~O}^}bKt

>  <Molecule Name>
BTM03768

>  <Molecule Name 2>
BTM03768

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-19(27)12(26)5-15(20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-15,19H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AQZHCVGHFCIYBN-UHFFFAOYSA-N

>  <SMILES>
C1(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.2496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03768

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H

>  <Precursor_InChIKey>
LKHLFUVHHXCNJH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 9.5262 2.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 Cl 9.5262 6.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 11.2583 5.9999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtBCHbJHrbLbbbfTrbVRVfTTvRTTlxD\B`b@JBJjfZjZf@@@ !Bb@JH_Wx@_c~H@m_|bOq~@Gx@u{vH?Hc|u?sW?Hb}u{wWoXc|u?rHoWx@b@KW?Hc|_`BHoWx@bOrH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03769

>  <Molecule Name 2>
BTM03769

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-12-6-14(25)13(24)5-10(12)11-3-9(4-15(26)20(11)27)37-8-17(21(34)29-7-19(32)33)30-18(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FVPURJQEKSCKIX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03769

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 Cl 2.598 4.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH``HlbGH`jHFbLbbbbRfRbTJRbtqRTTlxdBr`bHBhJJZZjZf@@@ !B_`BH@m\BbKu~@M^}_`BH@m_|upI~Oxb}_`A~@M^}u{vH@gx?_c}~Oxb}u{vHo]^}_c~H@gx?bKvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM03770

>  <Molecule Name 2>
BTM03770

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(10-5-13(25)14(26)6-12(10)24)20(27)17(4-9)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BCZNPUFXWLSPJQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03770

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 Cl 10.3923 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 2.2499 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 N 10.3923 -0.75 0.0 0
M  V30 16 C 7.7942 -0.7499 0.0 0
M  V30 17 Cl 11.6913 1.5 0.0 0
M  V30 18 C 14.2894 1.4999 0.0 0
M  V30 19 C 15.5884 3.7499 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 O 7.7942 -2.2499 0.0 0
M  V30 22 N 6.4951 0.0 0.0 0
M  V30 23 C 15.5884 2.2499 0.0 0
M  V30 24 Cl 16.8874 4.4999 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 5.1961 -0.7499 0.0 0
M  V30 28 Cl 16.8874 1.4999 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRao`\RPH``HTb@hcjHvbLbbbRbRabbRfRfQVTTlXdRZ``hhJ`fIjjZf@@@ !Bb@I~@Hb}upJH?Hc|u{u~@Hb}bKwW?Hc|upKWoWx@bKu~@Gx@u?rH@m\BupKW@gx@u{u~@Gx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03771

>  <Molecule Name 2>
BTM03771

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(10-5-13(25)14(26)6-12(10)24)20(15(27)4-9)37-8-17(21(34)29-7-19(32)33)30-18(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZEJNKXSQCSYYGV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03771

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 C 9.5262 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 9.5262 6.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbCH`HHbbLbbbfTrbJRrbTTvRTTlxD\|`b@J@jjfZjZf@@@ !Bu{wW?Gx?_`CWoXb}u{u~Owx?b@KWo]^}bGvHoXc|b@JHoXb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03772

>  <Molecule Name 2>
BTM03772

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(20(27)14(26)4-9)10-5-17(13(25)6-12(10)24)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SRYAEQMHKDCVKL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03772

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.0621 6.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 7.4999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbCH`JHbBLbbbfTrbJVRbTTvRTTlxD\|`b@J@jjfZjZf@@@ !B_`BH?M_|bGu~@M]}_`CW?M_|_c}~@Gx@u{wWoWx?_c?W_]_|uwwW?Gx?uwvHo]]}_c?W@gx?uwwW_]_|u?q~Owx@uwu~O}\B

>  <Molecule Name>
BTM03773

>  <Molecule Name 2>
BTM03773

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(20(27)14(26)4-9)10-5-13(25)17(6-12(10)24)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FZRIEMVAWPXPMV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03773

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 2.5 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 9.5262 4.0 0.0 0
M  V30 4 C 8.6602 2.5 0.0 0
M  V30 5 Cl 10.3923 4.5 0.0 0
M  V30 6 C 8.6602 4.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 C 7.7942 3.0 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 9.5262 1.0 0.0 0
M  V30 12 Cl 6.9282 4.5 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 8.6602 -0.4999 0.0 0
M  V30 18 Cl 10.3923 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 8.6602 -1.4999 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbC@bJHrbLbbbfTrbrRVfTTvRTTlxD\B`b@JBJjfZjZf@@@ !BbKu~Oxc|u{vHoWx@bKvH?Hc|u?rHoXb}_`A~@Hc|u?sW?Hb}_`BH@gx?bKwWoXb}_c~H@gx?bKvHoXc|bOq~Owx@bKu~Oxc|

>  <Molecule Name>
BTM03774

>  <Molecule Name 2>
BTM03774

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(20(27)14(26)4-9)10-5-12(24)13(25)6-17(10)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ISEXMDLQXFKLAX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03774

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 14.2894 4.4999 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 11.6913 1.5 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHapHBbLhcHhhlehhihd]DhildhiXqqyEA@TuUUUSMUMSB@@@ !BupI~@M^}b@KW?M_|u{wWo]\B_`CWoX`Bu?q~O}_|_`CWo]^}u{u~O}^}bKwW?Hc|_c}~@M^}u{wW?Gx?u{vHo]^}_c?W?Gx@u{t

>  <Molecule Name>
BTM03775

>  <Molecule Name 2>
BTM03775

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-19(28)12(26)5-13(27)20(18)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,12,14-15,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
KOHQYHNAOFYFFF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.2496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03775

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(12(18)11(17)2-5)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
BQHCQAQLTCQFJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 2.5 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 9.5262 4.0 0.0 0
M  V30 4 C 8.6602 2.5 0.0 0
M  V30 5 Cl 10.3923 4.5 0.0 0
M  V30 6 C 8.6602 4.5 0.0 0
M  V30 7 C 7.7942 3.0 0.0 0
M  V30 8 C 8.6602 1.5 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 Cl 6.9282 2.5 0.0 0
M  V30 12 C 7.7942 0.9999 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 8.6602 -1.4999 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 3.4641 1.5 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 3.4641 2.5 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbEHbpHrbLbbbfbTlRVRfTTvRTTlXd|b``h``bjfZjZf@@@ !BupI~@M^}b@KW@m\B_c}~@M]}u{wW_Xb}u?q~Owx?u{vHo]_|_c?WoWx@u?rH@m\B_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03776

>  <Molecule Name 2>
BTM03776

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(18-11(24)6-12(25)19(26)20(18)27)15(5-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HHYDJTAWHLZLHI-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03776

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 Cl 11.6913 1.5 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 15.5884 2.2499 0.0 0
M  V30 20 N 10.3923 -0.75 0.0 0
M  V30 21 C 7.7942 -0.7499 0.0 0
M  V30 22 Cl 16.8874 1.4999 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPH`bHDbE@arHjbLbbbfbTJbVtRTtvRTTlXdBR``h`hHjfZjZf@@@ !BupI~@M]}b@KW@m\B_c}~@M]}u{vHo]^}upJH@gx?_c?Wo]^}upI~Owx?u{vHo]^}_c?W@gx?u{wWo]_|upI~Owx@u{u~O}\B

>  <Molecule Name>
BTM03777

>  <Molecule Name 2>
BTM03777

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-15(6-12(25)19(26)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YSAYFKZQOYZUAT-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03777

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 6.9282 8.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPH`bHDBEHarHjbLbbbfbTQbVtRTtvRTTlXdBR``h`hHjfZjZf@@@ !Bo]\?_osWoXb}u{wW@Gx?_osW?M_|bOsWo]]}b@A~@Gx?_osWo]^}b@A~OwxBbC}~oXb}u{vHOwx?_kwWo]^}b@KWOwz}bKwW

>  <Molecule Name>
BTM03778

>  <Molecule Name 2>
BTM03778

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-12(25)6-15(19(26)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HSOLJNUIWQZQGS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03778

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 3.4641 4.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 11
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH``HdbMHcrHFbLbbbbTRblRfrbTqRTTlXTbJ``jHJBbZZjZf@@@ !B_c?WoXb}upI~Owx?b@KWo]^}bKvHoWx@bKwW@m\BbOrH?M^}_`BHo]_|b@KW@h`B_`CWoWx@u?sW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM03779

>  <Molecule Name 2>
BTM03779

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-12(25)6-13(26)20(19(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JLIJXUUTRBRMTP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03779

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.75 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 11.6913 1.5 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 5.1961 -0.7499 0.0 0
M  V30 28 Cl 16.8874 1.4999 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OFhZao`\RPH``HXbCHbJHvbLbbbbTJTTtRTvfVVTTlxdrz`bHjBhIajjZf@@@ !Bu{u~O}\BbKwW_Wx@uwvH?M\B_c~Ho]^}bKwWoXc|_c~H?Gx?_c~Ho]^}bKwW_Wx?b@I~Owx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03780

>  <Molecule Name 2>
BTM03780

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-12(25)6-13(26)19(27)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HRZPVRNXDKPNNQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03780

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbEHbrHbBLbbbfbTlVrRbTTvRTTlXd|B``h``JjfZjZf@@@ !B_c?WoXb}u?q~Owx?bOsW_Xb}bGvHoWx@_c~H@h`B_`BH?Hb}bOrHoWx@bOsW?Hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03781

>  <Molecule Name 2>
BTM03781

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-9(1-2-10(11)18-12(24)6-13(25)19(26)20(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZGMADBPAVMBZBQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03781

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 6.0621 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 Cl 2.598 6.0 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHaRHtbKHcpHbbLhcHhheDeEKLemDhildhiXqHxEA@qUUUUSMUMSB@@@ !B@m^}upA~OwxBu?sWo]]}b@A~@G{|us}~?H`?_kwW_Xb}bC}~Owz}us}~@m^}upA~o]\Bus}~@m^}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM03782

>  <Molecule Name 2>
BTM03782

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-1-2-9(10(24)5-8)15-16(25)18(27)19(28)20(17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,16,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VFMCJMDLKJZPHG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C=2C(C(=C(C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.8265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03782

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

>  <Precursor_InChIKey>
SPOPSCCFZQFGDL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.2487 -0.4999 0.0 0
M  V30 2 C 23.3826 0.0 0.0 0
M  V30 3 O 23.3826 1.0 0.0 0
M  V30 4 C 22.5166 -0.5 0.0 0
M  V30 5 O 21.6506 0.0 0.0 0
M  V30 6 C 22.5166 -1.4999 0.0 0
M  V30 7 C 20.7846 -0.5 0.0 0
M  V30 8 O 23.3826 -1.9999 0.0 0
M  V30 9 C 21.6506 -2.0 0.0 0
M  V30 10 O 19.9185 0.0 0.0 0
M  V30 11 C 20.7846 -1.5 0.0 0
M  V30 12 O 21.6506 -3.0 0.0 0
M  V30 13 C 19.0525 -0.5 0.0 0
M  V30 14 O 19.9185 -2.0 0.0 0
M  V30 15 O 19.0525 -1.4999 0.0 0
M  V30 16 C 18.1865 0.0 0.0 0
M  V30 17 C 17.3205 -0.5 0.0 0
M  V30 18 C 16.4544 0.0 0.0 0
M  V30 19 C 15.5884 -0.5 0.0 0
M  V30 20 C 14.7224 0.0 0.0 0
M  V30 21 C 13.8564 -0.5 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 12.1243 -0.5 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 10.3923 -0.5 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 C 6.9282 -0.5 0.0 0
M  V30 30 C 6.0621 0.0 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRRDTZjjjfjjjjjjj`@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM03783

>  <Molecule Name 2>
BTM03783

>  <InChI>
InChI=1S/C29H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(30)36-29-26(33)24(31)25(32)27(37-29)28(34)35/h24-27,29,31-33H,2-22H2,1H3,(H,34,35)

>  <InChiKey>
ZICOPKVNXWGKTH-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CCCCCCCCCCCCCCCCCCCCCC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H54O8

>  <Major_Isotope_Mass>
530.381869

>  <ALogP>
-7.7159

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03783

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XEZVDURJDFGERA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

>  <Precursor_InChIKey>
XEZVDURJDFGERA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.3497

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 33.7749 -0.75 0.0 0
M  V30 2 C 32.4759 0.0 0.0 0
M  V30 3 O 32.4759 1.4999 0.0 0
M  V30 4 C 31.1769 -0.75 0.0 0
M  V30 5 N 29.8778 0.0 0.0 0
M  V30 6 C 28.5788 -0.75 0.0 0
M  V30 7 O 28.5788 -2.2499 0.0 0
M  V30 8 C 27.2798 0.0 0.0 0
M  V30 9 C 25.9807 -0.75 0.0 0
M  V30 10 C 24.6817 0.0 0.0 0
M  V30 11 C 23.3826 -0.75 0.0 0
M  V30 12 C 22.0836 0.0 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 C 19.4855 0.0 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 16.8874 0.0 0.0 0
M  V30 17 C 15.5884 -0.75 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 C 7.7942 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkga`@B@PqIm[UUUUUUUjfjjjjjjj@@ !B_g?p?[_}mwrw?Wy?mwrw?[]|m?vw_K]}mwrw_[]|m?vw_K_}mwrw?[]|m?vw_K]}mwrw_[]|mwt

>  <Molecule Name>
BTM03784

>  <Molecule Name 2>
BTM03784

>  <InChI>
InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)

>  <InChiKey>
RDUKYODUVJPRLK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CCCCCCCCCCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H49NO3

>  <Major_Isotope_Mass>
411.371244

>  <ALogP>
-6.7503

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03784

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XEZVDURJDFGERA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCCCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

>  <Precursor_InChIKey>
XEZVDURJDFGERA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.3497

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O 4.3301 -1.9999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 Br 2.598 -2.9999 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 Br -0.866 1.0 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 O 6.0621 -1.9999 0.0 0
M  V30 19 C 5.1961 -0.4999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C 6.9282 -1.4999 0.0 0
M  V30 22 O 4.3301 0.0 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 Br -2.598 -1.9999 0.0 0
M  V30 25 C 7.7942 -1.9999 0.0 0
M  V30 26 C 6.9282 -0.4999 0.0 0
M  V30 27 O 6.0621 1.0 0.0 0
M  V30 28 O 7.7942 -2.9999 0.0 0
M  V30 29 O 8.6602 -1.4999 0.0 0
M  V30 30 O 7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 17 20
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAB@BIHjemck`LPsD\qNlQIfUVUgoY[yXDBrZf``bBhJJjihH@@ !B_hBH@e_|RKu~@Gx@b@IW?E_|bKu~`Gz@usu~wx`Bb@K~ou\B_hCWoWz@MwvH@g{_UpKW@hb}u{wWoP

>  <Molecule Name>
BTM03785

>  <Molecule Name 2>
BTM03785

>  <InChI>
InChI=1S/C18H14Br4O8/c19-6-1-2-10(7(20)3-6)28-11-4-9(22)12(5-8(11)21)29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1-5,13-16,18,23-25H,(H,26,27)

>  <InChiKey>
YGSZHHHMBWVTKF-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(Br)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Br4O8

>  <Major_Isotope_Mass>
673.742216

>  <ALogP>
5.206

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03785

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVHUMHHGNPIBPR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(Br)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-5-7(14)10(17)4-9(12)16/h1-5,17H

>  <Precursor_InChIKey>
CVHUMHHGNPIBPR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
497.7101

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 3.4641 4.5 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Br 3.4641 5.5 0.0 0
M  V30 15 C 2.598 4.0 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 2.598 3.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Br 1.732 2.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\AB@BahRINio`\RPLPpHlqLlSHhhddhmDmdieEMdeEKFAOHhHH`hHjifjfi`@@@ !BupI~@M^}bOsW?M_|_`CWo]^}bOsW@m\BbKu~@Gx@u{wW?M_|_`CW_Wx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?u?q~@M]}

>  <Molecule Name>
BTM03786

>  <Molecule Name 2>
BTM03786

>  <InChI>
InChI=1S/C22H22Br3N3O8S/c23-10-1-3-16(11(24)5-10)36-17-7-18(15(29)6-12(17)25)37-9-14(21(33)27-8-20(31)32)28-19(30)4-2-13(26)22(34)35/h1,3,5-7,13-14,29H,2,4,8-9,26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
ARXXYIWSQFTSPS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(C(O)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Br3N3O8S

>  <Major_Isotope_Mass>
724.867772

>  <ALogP>
3.3152

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03786

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVHUMHHGNPIBPR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(Br)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-5-7(14)10(17)4-9(12)16/h1-5,17H

>  <Precursor_InChIKey>
CVHUMHHGNPIBPR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
497.7101

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 C 9.5262 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 9.5262 6.9999 0.0 0
M  V30 13 C 6.0621 4.0 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbGH`HHrJJJYSIZHiQJJ[IJJV\BV^PQ@DDUULuTuL@@@ !B_`BH?M_|bGu~@M]}_`CW@gx?upI~@M^}u{u~O}_|u?sWo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03787

>  <Molecule Name 2>
BTM03787

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-10(14-6-12(24)7-15(25)20(14)26)4-13(5-11)36-9-17(21(33)28-8-19(31)32)29-18(30)2-1-16(27)22(34)35/h3-7,16-17H,1-2,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZFJOYDMDYYHYID-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03787

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 C 10.3923 4.4999 0.0 0
M  V30 14 C 9.5262 5.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 Cl 11.2583 3.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 Cl 9.5262 6.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBOHbJHrJJJYSIIQJqJJ[IJJV\BVAPQ@DEEULuTuL@@@ !Bo]\?_osWoXb}upA~o]_|u?rH?M^}upA~@Gx?_`JH?M\Bu{wWOwxBu{wW@Gz}u?sWOw{|u{wWo]\?_c}~@m^}bKwW?M\?_`

>  <Molecule Name>
BTM03788

>  <Molecule Name 2>
BTM03788

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-10(4-12(24)5-11)14-6-13(7-15(25)20(14)26)36-9-17(21(33)28-8-19(31)32)29-18(30)2-1-16(27)22(34)35/h3-7,16-17H,1-2,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
WFTGGONLVJQNKL-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C=2C(=C(C=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=CC1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03788

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 Cl 4.3301 7.0 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 Cl 2.598 4.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@@n`Vagod\PH``HlbDh`jHrJJJIJYIJZIJV[IJJV\R^YPQDAPUELuTuL@@@ !B_c?WoXb}u?q~Oxc|_c?WoXb}_`BHo]_|_c~H@h`Bu{u~@Gx@bKvH_]_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03789

>  <Molecule Name 2>
BTM03789

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-10(4-12(24)5-11)14-6-13(25)7-17(20(14)26)36-9-16(21(33)28-8-19(31)32)29-18(30)2-1-15(27)22(34)35/h3-7,15-16H,1-2,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
MMOLEMHMRONCAH-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03789

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 6.0621 3.0 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 Cl 6.9282 5.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 Cl 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 1.5 0.0 0
M  V30 24 Cl 2.598 2.9999 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 18 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GB`\agod\PH``HTbJhcjHrJJIJIJFIIQQJYiJJVLRQMPPTTEAMDuTuL@@@ !Bb@I~@Hb}upJH?Hc|u{u~@Hb}bKwW@m\BbOsWoWx@_`A~@M\Bb@KW@m\BbOrH@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03790

>  <Molecule Name 2>
BTM03790

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-10(4-12(24)5-11)14-6-13(25)7-15(26)20(14)36-9-17(21(33)28-8-19(31)32)29-18(30)2-1-16(27)22(34)35/h3-7,16-17H,1-2,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
XIVYNBLYFJCIFU-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03790

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 Cl 2.598 2.9999 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -1.4999 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 4.3301 -1.9999 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 4.3301 -2.9999 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 2.598 -2.9999 0.0 0
M  V30 35 C 3.4641 -4.4999 0.0 0
M  V30 36 O 4.3301 -5.0 0.0 0
M  V30 37 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHtbK@crHRbLbbRbLTTtRNbTTvRTTlhx\B`BIjjjjfZjZfD@@ !Bb@I~@Ha}bOrH@gx@bGvHoWx?bOsWoXa}_`BH_Wx?b@JH?H`B_`BH@m\BbKwWoWx@_c~H?H`BbKu~@H`Bu?rH?Gx@bKu~Ox`B

>  <Molecule Name>
BTM03791

>  <Molecule Name 2>
BTM03791

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-9(4-11(24)5-10)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,12,14-15,20H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZHKYUPWDOBOBCA-UHFFFAOYSA-N

>  <SMILES>
C=1C(=CC(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=CC1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03791

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)10-4-9(15)5-11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
QMUDLTGWHILKHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -10.3923 -0.7499 0.0 0
M  V30 23 C -10.3923 -2.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 25 C -11.6913 -2.9999 0.0 0
M  V30 26 C -10.3923 -5.2499 0.0 0
M  V30 27 C -11.6913 -4.4999 0.0 0
M  V30 28 C -10.3923 -6.7499 0.0 0
M  V30 29 C -12.9903 -5.2499 0.0 0
M  V30 30 C -11.6913 -7.4999 0.0 0
M  V30 31 C -12.9903 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 2 22 23
M  V30 34 1 26 27
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKDfyYm^um[UUDTbRjZfVn^Zjjj`@@@@@`@@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BRGuHOTc|_e}H_T`}_e}H?D`}RGuH@dc|RCwH_\`B

>  <Molecule Name>
BTM03792

>  <Molecule Name 2>
BTM03792

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
IGZDMFRYEQHFRU-UHFFFAOYSA-N

>  <SMILES>
C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=C(C=C4)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03792

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRRWKFVZIOCJBS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=C(C=C4)O

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11,19H

>  <Precursor_InChIKey>
MRRWKFVZIOCJBS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.0621 6.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 7.4999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbCH`HHrJJJYSJHyIQJJ[IJJV\BN^PQ@E@UULuTuL@@@ !B_`BH@m\BbGu~@M]}_`CW?M_|_c}~@Gx@u{wWoWx?uwwW@m]}upI~O}]}bKwW_Wx?u?q~O}]}uwwW@m_|_c}~@M]}_c?W?@

>  <Molecule Name>
BTM03793

>  <Molecule Name 2>
BTM03793

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-5-13(20(26)15(25)6-10)12-2-1-11(7-14(12)24)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
USENIWRWZTYKIM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03793

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 2.5 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 2.598 4.0 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 Cl 1.732 4.5 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 4.3301 4.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 S 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 3.4641 -1.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 7.7942 1.0 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 8.6602 1.5 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 8.6602 2.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbC@aJHrJJJYSJKKISJJ[IJJV\BNAPQ@EAEULuTuL@@@ !BupI~@M]}b@KW@gx?upKW_]]}bKwW@m_|_c}~O}^}bKwW?Gx?u{u~@M_|b@KW@gx@u{u~@M_|upKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03794

>  <Molecule Name 2>
BTM03794

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(13-5-11(24)6-14(25)20(13)26)17(7-10)36-9-16(21(33)28-8-19(31)32)29-18(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZVUKJDMBNDHTRS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03794

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 9.5262 2.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 11.2583 5.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBCHaJHrJJJYSJI[ISJJ[IJJV\BNAPQ@EAEULuTuL@@@ !Bb@JH_Wx@_c~H@m\Bb@I~@M^}_`BH@gx?upKW?Hb}_`BH@m_|bKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03795

>  <Molecule Name 2>
BTM03795

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(14(24)5-10)13-6-11(7-15(25)20(13)26)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
MIFOZQUYQCEVGZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03795

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Cl 2.598 6.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hf`Zagod\PH``HlbGHcjHrJJJIJYJIPyQJXiJJV\RAYPQDATEDtuTuL@@@ !B_c?WoXb}upI~Ox`B_c?WoXb}_`BHo]_|_c?W?Hc|bOsWoWx@bKwW?H`BupJH?Gx@u{u~@M\Bu?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03796

>  <Molecule Name 2>
BTM03796

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(14(25)6-10)13-5-11(24)7-17(20(13)26)36-9-16(21(33)28-8-19(31)32)29-18(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
OKAVMPLYHADDJV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C=C(Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03796

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 Cl 7.7942 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 5.1961 2.2499 0.0 0
M  V30 14 C 3.8971 4.4999 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 Cl 6.4951 1.5 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 2.598 3.7499 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 2.598 2.2499 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 6.4951 -2.9999 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Cl 1.299 1.4999 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 7.7942 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 9.0932 -4.5 0.0 0
M  V30 34 C 7.7942 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GJ`Rngod\PH``HTb@haZHrJJIJIJFJIJ[SKKJJVLRIMPPTTEPSCUTuL@@@ !Bu{u~O}\BbKwWo]]}b@I~O}\BupJHoXb}u{vH@gx?b@I~Owx?bKwWoXb}u{u~Ox`B_c}~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03797

>  <Molecule Name 2>
BTM03797

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(14(25)6-10)13-5-11(24)7-15(26)20(13)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
BKAQKJBTRBSYED-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03797

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 C 11.6913 4.5 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 C 15.5884 2.2499 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 Cl 16.8874 1.4999 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 11.6913 1.4999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 12.9903 -2.25 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 11.6913 -3.0 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 10.3923 -2.25 0.0 0
M  V30 35 C 11.6913 -4.5 0.0 0
M  V30 36 O 12.9903 -5.25 0.0 0
M  V30 37 O 10.3923 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHtbK@crHRbLbbbTRTTlRNbTTvRTTlXd\B``XjjjjfZjZfD@@ !B_c?W_Xb}upI~Owx?_`CWoXb}bKvH@m_|_c?W?Gx@u{wWo]^}_c?WoXb}u?rH?Gx?_`CWo]^}upI~O}^}bKwWoWx?u?q~@M^}

>  <Molecule Name>
BTM03798

>  <Molecule Name 2>
BTM03798

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,12,14-15,20H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
IMLAQSLSKXMYHU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.5852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03798

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C=C(Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <Precursor_InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.1243 -3.4999 0.0 0
M  V30 2 C 11.2583 -2.9999 0.0 0
M  V30 3 C 10.3923 -3.4999 0.0 0
M  V30 4 C 11.2583 -1.9999 0.0 0
M  V30 5 C 9.5262 -2.9999 0.0 0
M  V30 6 C 10.3923 -1.4999 0.0 0
M  V30 7 C 9.5262 -1.9999 0.0 0
M  V30 8 C 8.6602 -1.5 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 6.9282 -1.5 0.0 0
M  V30 13 Cl 9.5262 0.0 0.0 0
M  V30 14 S 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -3.5 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 5.1961 -3.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.0621 1.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 5.1961 1.5 0.0 0
M  V30 25 N 6.9282 1.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.9282 2.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 7.7942 3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 2.5 0.0 0
M  V30 33 O 7.7942 4.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 7
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FB@Bah^io`\RPH`rHlBLhcHhdlhhheedieEMdeEKJFOHh@J`hHjifjfi`@@@ !BupHA`C]}upKW@e\}u?r~@M^}epHH@ox?u?q~@Gx@u{wH?M_|?`CWo[x@u?rH@m_|o`CWo[x@u?sW?M^}u{v~@Ox?u?r~@M^}

>  <Molecule Name>
BTM03799

>  <Molecule Name 2>
BTM03799

>  <InChI>
InChI=1S/C24H26Cl3N3O6S/c25-15-5-1-13(2-6-15)21(14-3-7-16(26)8-4-14)22(27)37-12-18(23(34)29-11-20(32)33)30-19(31)10-9-17(28)24(35)36/h1-8,17-18,21-22H,9-12,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WZYYDMQSMVDETO-UHFFFAOYSA-N

>  <SMILES>
C(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26Cl3N3O6S

>  <Major_Isotope_Mass>
589.06079

>  <ALogP>
2.6427

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03799

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

>  <Precursor_InChIKey>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.9536

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 2.4999 0.0 0
M  V30 2 C 6.9282 1.4999 0.0 0
M  V30 3 N 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 1.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 O 8.6602 -0.5 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 6.9282 -1.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 16 C 6.0621 -2.9999 0.0 0
M  V30 17 C 4.3301 -3.0 0.0 0
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0 CFG=2
M  V30 20 C 5.1961 -3.4999 0.0 0
M  V30 21 C 3.3905 -3.7389 0.0 0
M  V30 22 C 2.598 -2.0 0.0 0
M  V30 23 O 1.732 -0.5 0.0 0
M  V30 24 C 2.598 1.0 0.0 0 CFG=2
M  V30 25 C 5.1961 -4.5 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 C 2.598 -3.0 0.0 0
M  V30 28 O 3.4641 1.5 0.0 0
M  V30 29 C 1.732 1.4999 0.0 0
M  V30 30 C 0.866 -2.0 0.0 0
M  V30 31 O 3.3535 -3.3594 0.0 0
M  V30 32 C 1.732 -3.5 0.0 0
M  V30 33 O 1.732 2.4999 0.0 0
M  V30 34 C 0.0 -1.5 0.0 0
M  V30 35 C 0.866 -3.0 0.0 0
M  V30 36 O 1.732 -4.5 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 38 O -0.866 -1.9999 0.0 0
M  V30 39 O 0.0 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 15
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 24 19
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28 CFG=1
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 8
M  V30 40 1 12 13
M  V30 41 1 17 20
M  V30 42 1 32 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 19 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enURC@@DLFM@AHfimg`\RZVTfUeggVUY{mmofccPpKKyEijZP`hjjjjjfjKAqIKi@@ !B|Ku~_?A||Kwp_Wy?|Gsp_OA}Axop?_A|_g}oroA}|Gti@@^K_g}~_v?J[|hVO?B}Qxli`FBUAxmorccTGthVOp^KJXBi@AX?[|kor`

>  <Molecule Name>
BTM03800

>  <Molecule Name 2>
BTM03800

>  <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-12(14(30)11(29)6-28)38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)/t11-,12+,14-,15?,16?,17?,18?,22?/m1/s1

>  <InChiKey>
DTKKTEWOYIJMAJ-NFFPOGQJSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)OC4OC(C(O)=O)C(C(C4O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28N4O12

>  <Major_Isotope_Mass>
552.170372

>  <ALogP>
-0.7721

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03800

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 2.4999 0.0 0
M  V30 2 C 6.9282 1.4999 0.0 0
M  V30 3 N 6.0621 1.0 0.0 0
M  V30 4 N 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 O 8.6602 -0.5 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 6.9282 -1.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 16 C 6.0621 -3.0 0.0 0
M  V30 17 C 4.3301 -3.0 0.0 0
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0 CFG=2
M  V30 20 C 5.1961 -3.5 0.0 0
M  V30 21 C 3.4641 -3.4999 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0 CFG=2
M  V30 24 C 5.1961 -4.5 0.0 0
M  V30 25 C 1.732 1.5 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 C 1.732 2.5 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 31 C 0.0 1.5 0.0 0
M  V30 32 O 2.598 3.0 0.0 0
M  V30 33 C 0.866 3.0 0.0 0
M  V30 34 C -0.866 1.0 0.0 0
M  V30 35 C 0.0 2.5 0.0 0
M  V30 36 O 0.866 4.0 0.0 0
M  V30 37 O -0.866 0.0 0.0 0
M  V30 38 O -1.732 1.5 0.0 0
M  V30 39 O -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 15
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22 CFG=1
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26 CFG=3
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 8
M  V30 40 1 12 13
M  V30 41 1 17 20
M  V30 42 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enURC@@DLFM@AHjimkolRZVTfUeggVWg[m[mfccPpKHEEijZP`hjjjjjfjKAqIIi@@ !BrKwH@gy_rKwHo\`B_e}~W|b}_dCHoWy_rOrW@lb}rKvWoWy@rOsH@lc|e?sHoWy@e{u~PE_|J@JW@gy@RCw~@E\BJ@KH@i^}_dC~P@

>  <Molecule Name>
BTM03801

>  <Molecule Name 2>
BTM03801

>  <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(29)17(12(30)6-28)38-22-16(33)14(31)15(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)/t11-,12+,14?,15?,16?,17-,18?,22?/m0/s1

>  <InChiKey>
IVGKPCPYVOYREI-XSCGWENGSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)OC4OC(C(O)=O)C(C(C4O)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28N4O12

>  <Major_Isotope_Mass>
552.170372

>  <ALogP>
-0.7721

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03801

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 3.7499 0.0 0
M  V30 2 C 10.3923 2.2499 0.0 0
M  V30 3 N 9.0932 1.4999 0.0 0
M  V30 4 N 11.6913 1.4999 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 N 7.7942 -0.75 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 O 12.9903 -0.75 0.0 0
M  V30 10 C 7.7942 -2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 N 10.3923 -2.25 0.0 0
M  V30 13 C 9.0932 -3.0 0.0 0
M  V30 14 C 6.4951 -3.0 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 16 C 9.0932 -4.5 0.0 0
M  V30 17 C 6.4951 -4.5 0.0 0
M  V30 18 O 5.1961 -2.25 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0 CFG=2
M  V30 20 C 7.7942 -5.25 0.0 0
M  V30 21 C 5.1961 -5.25 0.0 0
M  V30 22 O 3.8971 1.5 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0 CFG=2
M  V30 24 C 7.7942 -6.7499 0.0 0
M  V30 25 O 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 -3.0 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 29 O 0.0 -2.25 0.0 0
M  V30 30 C 1.299 -4.5 0.0 0
M  V30 31 C -1.299 -3.0 0.0 0
M  V30 32 O 2.598 -5.25 0.0 0
M  V30 33 C 0.0 -5.25 0.0 0
M  V30 34 C -2.598 -2.25 0.0 0
M  V30 35 C -1.299 -4.5 0.0 0
M  V30 36 O 0.0 -6.75 0.0 0
M  V30 37 O -2.598 -0.75 0.0 0
M  V30 38 O -3.8971 -3.0 0.0 0
M  V30 39 O -2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 15
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22 CFG=1
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 23 25 CFG=3
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 8
M  V30 40 1 12 13
M  V30 41 1 17 20
M  V30 42 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enURC@@DLFM@AHjamcolRZV\bbRbTVbrTRtQfRfTTrbhxtLBrAQZZfdHJJjjjjijbp\RRZP@ !BbKu~Ox`BbKvH_Wx?b@JH@ha}u{vH_Xc|_c?W@ha}bGu~@M^}_c}~Owx?u?rHoWx@u{wW@m_|Mwu~`M\BbOrw?M]}_hC~@Gx?upKW@`

>  <Molecule Name>
BTM03802

>  <Molecule Name 2>
BTM03802

>  <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(29)14(30)12(6-28)38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)/t11-,12+,14-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
VIOYTWHWMPPBHK-ZUWMCKSXSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)OC4OC(C(O)=O)C(C(C4O)O)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28N4O12

>  <Major_Isotope_Mass>
552.170372

>  <ALogP>
-0.7721

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03802

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 5.1961 2.5 0.0 0
M  V30 3 N 5.1961 1.5 0.0 0
M  V30 4 N 6.0621 3.0 0.0 0
M  V30 5 C 6.0621 1.0 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 N 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 O 7.7942 2.9999 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 N 7.7942 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=2
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 7.7942 -2.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 20 C 8.6602 -1.5 0.0 0
M  V30 21 C 7.7942 -3.0 0.0 0
M  V30 22 O 3.4641 -1.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0 CFG=2
M  V30 24 C 9.5262 -2.0 0.0 0
M  V30 25 O 2.598 1.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 O -0.866 0.0 0.0 0
M  V30 30 C 0.0 -1.4999 0.0 0
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 O 0.866 -2.0 0.0 0
M  V30 33 C -0.866 -1.9999 0.0 0
M  V30 34 C -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 O -0.866 -2.9999 0.0 0
M  V30 37 O -2.598 1.0 0.0 0
M  V30 38 O -3.4641 -0.4999 0.0 0
M  V30 39 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 15
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 23 25 CFG=1
M  V30 25 1 23 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 8
M  V30 40 1 12 13
M  V30 41 1 17 20
M  V30 42 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 19 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enURC@@DLFM@AHjaecolRZV\bbRbTVbrTRtQaRbTTrbhxtLBrAQZZfdHJJjjjjijbp\RRZP@ !BrKwH@gy_rKwHo\`B_e}~W|b}_dCHoWy_rOrW@lb}rKvWoWy@rOsH@lc|e?sHoY^}_dBW@gy@U?ph@gy@RCw~@E\BJ@KH?I^}_dC~P@

>  <Molecule Name>
BTM03803

>  <Molecule Name 2>
BTM03803

>  <InChI>
InChI=1S/C23H28N4O12/c1-7-3-9-10(4-8(7)2)27(19-13(24-9)20(34)26-23(37)25-19)5-11(28)14(30)12(29)6-38-22-17(33)15(31)16(32)18(39-22)21(35)36/h3-4,11-12,14-18,22,28-33H,5-6H2,1-2H3,(H,35,36)(H,26,34,37)/t11-,12+,14-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
HGRAEBVHBBDYQJ-ZUWMCKSXSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](COC4OC(C(O)=O)C(C(C4O)O)O)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28N4O12

>  <Major_Isotope_Mass>
552.170372

>  <ALogP>
-0.7721

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03803

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0 CFG=1
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0 CFG=1
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 N -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.866 -1.9999 0.0 0
M  V30 21 C -1.732 1.5 0.0 0
M  V30 22 N -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C 0.866 -3.0 0.0 0
M  V30 26 O -1.732 2.5 0.0 0
M  V30 27 N -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 C 0.0 -3.4999 0.0 0
M  V30 30 C 1.732 -3.5 0.0 0
M  V30 31 C 0.0 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 11 9
M  V30 11 1 11 12 CFG=1
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 22
M  V30 32 1 23 27
M  V30 33 1 25 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@K@jehDLBNIMIm`@cIICeMMLhhheDeLeTjfeacejjjjfBXFRjLFHIEH@@ !Brf@@JWy?mwspoWy?m{wpo_A|_g~wo_B}_g~wo_B}Mwq~_wy?|Grwo_C}M?wp?_B}m{q~_wy?|GspoOA}

>  <Molecule Name>
BTM03804

>  <Molecule Name 2>
BTM03804

>  <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)/t11-,12+,14-/m0/s1

>  <InChiKey>
RUUGCTAFWMEMDH-SCRDCRAPSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](COS(O)(=O)=O)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O9S

>  <Major_Isotope_Mass>
456.095099

>  <ALogP>
0.8238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03804

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -5.25 0.0 0
M  V30 2 O 1.848 -3.9509 0.0 0
M  V30 3 O 3.348 -6.549 0.0 0
M  V30 4 O 3.8971 -4.5 0.0 0
M  V30 5 O 1.299 -6.0 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0 CFG=2
M  V30 7 C 2.598 -2.2499 0.0 0 CFG=2
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 1.299 -2.9999 0.0 0
M  V30 10 C 2.598 -0.7499 0.0 0 CFG=2
M  V30 11 N 6.4951 -3.0 0.0 0
M  V30 12 O 3.8971 0.0 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 O 1.299 1.4999 0.0 0
M  V30 17 N 5.1961 -5.25 0.0 0
M  V30 18 C 7.7942 -5.25 0.0 0
M  V30 19 C 9.0932 -3.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 5.1961 -6.75 0.0 0
M  V30 22 N 9.0932 -4.5 0.0 0
M  V30 23 C 7.7942 -6.75 0.0 0
M  V30 24 C 10.3923 -2.2499 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O 3.8971 -7.5 0.0 0
M  V30 27 N 6.4951 -7.5 0.0 0
M  V30 28 O 9.0932 -7.5 0.0 0
M  V30 29 C 10.3923 -0.75 0.0 0
M  V30 30 C 9.0932 1.4999 0.0 0
M  V30 31 C 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 22
M  V30 32 1 23 27
M  V30 33 1 25 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@E@jehDLBAMOIm`@cIIChhmELhieDeLeTjfeacejjjjfBXFRjLJDpiD@@ !BeR}_Ehb}_`BH@gx@bKwW?Hc|_c~HoWx@u{vHoXc|UpI~Owx?b@KWoXa}UwvH_Xb}u?q~Owx?bOrH?Ha}

>  <Molecule Name>
BTM03805

>  <Molecule Name 2>
BTM03805

>  <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-12(30-31(27,28)29)14(24)11(23)6-22/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)/t11-,12+,14-/m1/s1

>  <InChiKey>
RNPJQMNNIYFWLW-MBNYWOFBSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)OS(O)(=O)=O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O9S

>  <Major_Isotope_Mass>
456.095099

>  <ALogP>
0.8238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03805

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 3.8301 0.866 0.0 0
M  V30 3 O 4.8301 -0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0 CFG=2
M  V30 8 C 1.732 -0.5 0.0 0 CFG=1
M  V30 9 O 1.732 1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 3.4641 2.5 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 N -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.866 -1.9999 0.0 0
M  V30 21 C -1.732 1.5 0.0 0
M  V30 22 N -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C 0.866 -3.0 0.0 0
M  V30 26 O -1.732 2.5 0.0 0
M  V30 27 N -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 C 0.0 -3.4999 0.0 0
M  V30 30 C 1.732 -3.5 0.0 0
M  V30 31 C 0.0 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 22
M  V30 32 1 23 27
M  V30 33 1 25 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@K@jehDLBAECIm`@cIIChhimhhheDeLeTjfeacejjjjfBXFRjLJDpnH@@ !BWrfUDGx?bOsWo]_|_c?WoWx@u{vHo]_|_c?WoXb}U?q~Owx?bOsWoXa}UwvH_Xb}uwq~Owx?b@JH_Ha}

>  <Molecule Name>
BTM03806

>  <Molecule Name 2>
BTM03806

>  <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)/t11-,12+,14-/m0/s1

>  <InChiKey>
NXSAUTNTYKEYKK-SCRDCRAPSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)OS(O)(=O)=O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O9S

>  <Major_Isotope_Mass>
456.095099

>  <ALogP>
0.8238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03806

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 O 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=1
M  V30 11 O 2.598 -2.0 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 N -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.866 -1.9999 0.0 0
M  V30 21 C -1.732 1.5 0.0 0
M  V30 22 N -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C 0.866 -3.0 0.0 0
M  V30 26 O -1.732 2.5 0.0 0
M  V30 27 N -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 C 0.0 -3.4999 0.0 0
M  V30 30 C 1.732 -3.5 0.0 0
M  V30 31 C 0.0 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 19 22
M  V30 32 1 23 27
M  V30 33 1 25 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohRIH@K@jehDLBAEMIm`@cIIChhmBhhheDeLeTjfeacejjjjfBXFRjLJHqIH@@ !BeR}_Ehb}_`A~Oxb}u{vH@gx?upKWoXb}_c?WoXb}U?q~Owx?bOsWoXa}UwvH_Xb}u?q~Owx?b@JH?Ha}

>  <Molecule Name>
BTM03807

>  <Molecule Name 2>
BTM03807

>  <InChI>
InChI=1S/C17H20N4O9S/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(24)12(6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H,27,28,29)/t11-,12+,14-/m0/s1

>  <InChiKey>
RBBYRBZIDAMOLO-SCRDCRAPSA-N

>  <SMILES>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)OS(O)(=O)=O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N4O9S

>  <Major_Isotope_Mass>
456.095099

>  <ALogP>
0.8238

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03807

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_SMILE>
C1=2C(=NC3=C(N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)C=C(C(=C3)C)C)C(NC(N2)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

>  <Precursor_InChIKey>
AUNGANRZJHBGPY-SCRDCRAPSA-N

>  <Precursor_Major_Isotope_Mass>
376.1382

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0 CFG=1
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 O -7.7942 -1.9999 0.0 0
M  V30 24 C -6.9282 -3.4999 0.0 0
M  V30 25 C -7.7942 -2.9999 0.0 0
M  V30 26 C -6.9282 -4.4999 0.0 0
M  V30 27 C -8.6602 -3.4999 0.0 0
M  V30 28 C -7.7942 -4.9999 0.0 0
M  V30 29 C -8.6602 -4.4999 0.0 0
M  V30 30 O -9.5262 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 19 CFG=3
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 18 19
M  V30 32 2 24 25
M  V30 33 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghPI@@@DBNIMKFkdfyYm^uvUU\QRIKh[Xyjjjj@Bjh@hBCJ@@ !BobCg?BbBjKv~HDbBypKH`jb}obB~HLaBJHK^@B`}jLIH_B`}J@I~HB`}J@Hh@b`}JCth@b`BJCth@`

>  <Molecule Name>
BTM03808

>  <Molecule Name 2>
BTM03808

>  <InChI>
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16?,17?,18?,19?,21?/m1/s1

>  <InChiKey>
VIKIIYUHWNDRNI-YPVIOLTPSA-N

>  <SMILES>
C=12OC[C@@H](CC1C=CC(=C2)O)C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O9

>  <Major_Isotope_Mass>
418.126382

>  <ALogP>
1.0468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03808

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_SMILE>
C=12OC[C@@H](CC1C=CC(=C2)O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

>  <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0 CFG=1
M  V30 24 C -7.7942 -1.9999 0.0 0
M  V30 25 C -8.6602 -1.4999 0.0 0
M  V30 26 C -7.7942 -2.9999 0.0 0
M  V30 27 C -9.5262 -1.9999 0.0 0
M  V30 28 C -8.6602 -3.4999 0.0 0
M  V30 29 C -9.5262 -2.9999 0.0 0
M  V30 30 O -10.3923 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 23 21
M  V30 23 1 23 24 CFG=1
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 18 20
M  V30 32 1 22 23
M  V30 33 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghPI@@@DBNIMKDkdfyYm^um]e\QRKJikXyjjjj@Hj`@hbAj@@ !B_e}HwU\}UxI~W}\}RMuWoU\B_e~~Wu\}UsuW?Gy_UsuWOU\B_e}WOU\}_e}WOU_|oa~WgS\C`W?WWP

>  <Molecule Name>
BTM03809

>  <Molecule Name 2>
BTM03809

>  <InChI>
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16?,17?,18?,19?,21?/m1/s1

>  <InChiKey>
XDPLKWRSVXUQBN-YPVIOLTPSA-N

>  <SMILES>
C=12OC[C@@H](CC1C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C=C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O9

>  <Major_Isotope_Mass>
418.126382

>  <ALogP>
1.0468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03809

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_SMILE>
C=12OC[C@@H](CC1C=CC(=C2)O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

>  <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0 CFG=1
M  V30 13 C -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 O -6.4951 -2.9999 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 C -6.4951 -4.4999 0.0 0
M  V30 18 C -5.1961 -6.7499 0.0 0
M  V30 19 C -7.7942 -5.2499 0.0 0
M  V30 20 C -6.4951 -7.4999 0.0 0
M  V30 21 C -7.7942 -6.7499 0.0 0
M  V30 22 O -9.0932 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 1 10 11
M  V30 23 2 16 17
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffc@r@HHpQuPAFRRGQIYQIIIZRoArUZ`@jj@HBFh@ !Bt?atQJb}euwHPmx@JCvhpda|JCth@gx`JCth@b`BJCthOR`BJ@HhOR`B

>  <Molecule Name>
BTM03810

>  <Molecule Name 2>
BTM03810

>  <InChI>
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/t12-/m1/s1

>  <InChiKey>
UXOJWGSGKUYMIA-GFCCVEGCSA-N

>  <SMILES>
C=12OC[C@@H](CC1C=CC(=C2)O)C3=CC=C(C=C3)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O6S

>  <Major_Isotope_Mass>
322.051109

>  <ALogP>
2.4562

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03810

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_SMILE>
C=12OC[C@@H](CC1C=CC(=C2)O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

>  <Precursor_InChIKey>
ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <Precursor_Major_Isotope_Mass>
242.0942

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 C -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 O -0.866 1.0 0.0 0
M  V30 14 O -4.3301 0.0 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C 0.0 1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 O -4.3301 -2.9999 0.0 0
M  V30 23 O -6.0621 1.0 0.0 0
M  V30 24 O -6.9282 -0.4999 0.0 0
M  V30 25 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 8 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAh@@HDhuhu[tZS\kJ|k]l|ddkPAEUUUSQ@@@ !Bu{u~O}_|_`CWo]_|u?q~@M^}u{wW?M_|m{u~`M^}u?rH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM03811

>  <Molecule Name 2>
BTM03811

>  <InChI>
InChI=1S/C14H16O11/c1-23-10-5(15)2-4(12(19)20)3-6(10)24-14-9(18)7(16)8(17)11(25-14)13(21)22/h2-3,7-9,11,14-18H,1H3,(H,19,20)(H,21,22)

>  <InChiKey>
OEYVJQPXEVSKDH-UHFFFAOYSA-N

>  <SMILES>
O=C(O)C1=CC(O)=C(OC)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O11

>  <Major_Isotope_Mass>
360.069261

>  <ALogP>
-0.5275

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03811

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC(O)=C(OC)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0371

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.4999 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C -0.866 -2.0 0.0 0
M  V30 13 O -0.866 0.9999 0.0 0
M  V30 14 C -1.732 -0.5 0.0 0
M  V30 15 O 3.4641 2.4999 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 O 5.1961 -0.5 0.0 0
M  V30 18 C -0.866 -3.0 0.0 0
M  V30 19 C -1.732 -1.5 0.0 0
M  V30 20 O -2.598 0.0 0.0 0
M  V30 21 O 5.1961 1.4999 0.0 0
M  V30 22 O 0.0 -3.5 0.0 0
M  V30 23 O -1.732 -3.5 0.0 0
M  V30 24 O -2.598 -2.0 0.0 0
M  V30 25 C 6.0621 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 11 16
M  V30 26 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAh@@HxYp\ejwjSKLjsK_sj}YKTEAUEUMQ@@@ !Bb@I~@Ha}u?rH@gx?m{u~`Ha}bGwW?Hc|m?rH@gx?_c?WoWz@_`BH_Wx?u?sW@gx?

>  <Molecule Name>
BTM03812

>  <Molecule Name 2>
BTM03812

>  <InChI>
InChI=1S/C14H16O11/c1-23-10-5(15)2-4(3-6(10)16)13(22)25-14-9(19)7(17)8(18)11(24-14)12(20)21/h2-3,7-9,11,14-19H,1H3,(H,20,21)

>  <InChiKey>
HYCBUBYLSZTDJJ-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(O)=C(OC)C(O)=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O11

>  <Major_Isotope_Mass>
360.069261

>  <ALogP>
-0.5275

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03812

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC(O)=C(OC)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0371

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -3.0 0.0 0
M  V30 10 C 4.3301 -2.9999 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 O 1.732 -3.5 0.0 0
M  V30 14 C 3.4641 -3.4999 0.0 0
M  V30 15 O 5.1961 -3.4999 0.0 0
M  V30 16 O 3.4641 -4.5 0.0 0
M  V30 17 C 4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`p@D@UhsoYEDhdeEE]JsTDCQT@@@ !B_g?po[^}|Gq~_{^||Kvwo[^}_g?p_Gy?m{rw_K^}mwp

>  <Molecule Name>
BTM03813

>  <Molecule Name 2>
BTM03813

>  <InChI>
InChI=1S/C10H11NO6/c1-17-9-6(12)2-5(3-7(9)13)10(16)11-4-8(14)15/h2-3,12-13H,4H2,1H3,(H,11,16)(H,14,15)

>  <InChiKey>
LBYBTICHLPCRRE-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(O)=C(OC)C(O)=C1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO6

>  <Major_Isotope_Mass>
241.058637

>  <ALogP>
0.4381

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03813

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)C1=CC(O)=C(OC)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

>  <Precursor_InChIKey>
UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0371

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=1
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=3
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHHaAIIMD@@ !B@G{|u?rHOwz}upA~@m\BupA~_]\@_osW@hc|b@KW?M\@_`A~?M\@_kwW?M\?_osWo]\@_kwW?M_|upA~@Gz}u?rH?M^}upA~

>  <Molecule Name>
BTM03814

>  <Molecule Name 2>
BTM03814

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13+,14-,15-,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-HTDHHUHASA-N

>  <SMILES>
C1CC([C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03814

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=2
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=1
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHH`aIHmH@@ !B_]\@_kvH?Hc|us}~o]^}us}~Ow{|uwvHo]\?_kwW?M\?_kwW?M^}upA~?M\BbOsW@Gz}upA~?M_|u{wWo]\@_c}~?M\@_kwW

>  <Molecule Name>
BTM03815

>  <Molecule Name 2>
BTM03815

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13-,14+,15+,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-PUKMTWLGSA-N

>  <SMILES>
C1C[C@H](Br)C(CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03815

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=2
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHH`aEIMD@@ !B_[]?_grwoOB}|Kvw_wy?_kvw__B}mw}~_K^|mw}~_wz}m{vw_wz}m{wp_wy||G}~__A}mwwp_wy?_kvwo[^}|Grw_wz}|Kvw

>  <Molecule Name>
BTM03816

>  <Molecule Name 2>
BTM03816

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13-,14-,15-,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-PFOURUFGSA-N

>  <SMILES>
C1C[C@H](Br)[C@H](Br)CCC([C@H](Br)CC[C@@H](Br)[C@@H]1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03816

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=2
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=2
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHD`aIHmD@@ !B_Xb}upA~?M\?_orHoXb}bOrH?H`?_`A~oXc|bKvHOwxBbKvHOwz}bKwWOwxBus}~o]^}bKwWOwx?_kvHoXb}u?rHOwz}u{vH

>  <Molecule Name>
BTM03817

>  <Molecule Name 2>
BTM03817

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13+,14+,15-,16?,17?,18?/m0/s1

>  <InChiKey>
WWOOEOAQTWNBAB-AJSYLONCSA-N

>  <SMILES>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)C(CC[C@@H](Br)[C@@H]1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03817

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=1
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=2
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=3
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHHaAEIMD@@ !B_Xc|bC}~?M\@_kvH@h`BbKvH@Gz}bOrHOwx?_`JH?Hb}bKvH?Hb}b@A~?H`Bu?rH@Gz}b@A~?Hc|bKvHoX`@_c}~?H`@_kvH

>  <Molecule Name>
BTM03818

>  <Molecule Name 2>
BTM03818

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13+,14-,15-,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-CODBCACDSA-N

>  <SMILES>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CCC([C@@H]1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03818

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=2
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=1
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHD`aIIMH@@ !B@Gz}bKwWOwxBb@KW@Gx@_`KW?M\BbGwW@G{|upA~?H`BupA~?H`@_kvH?H`?_orHoX`@_kvH?Hc|b@A~@Gz}b@KW?Hb}b@A~

>  <Molecule Name>
BTM03819

>  <Molecule Name 2>
BTM03819

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13+,14-,15+,16?,17?,18?/m0/s1

>  <InChiKey>
WWOOEOAQTWNBAB-GZAVMRLASA-N

>  <SMILES>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03819

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_SMILE>
C1C[C@H](Br)[C@H](Br)CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H]1Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-UFVWWTPHSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -4.5 0.0 0
M  V30 2 C 25.9807 -3.5 0.0 0
M  V30 3 O 26.8467 -3.0 0.0 0
M  V30 4 C 25.1147 -3.0 0.0 0
M  V30 5 O 25.1147 -2.0 0.0 0
M  V30 6 C 24.2487 -3.5 0.0 0
M  V30 7 C 24.2487 -1.5 0.0 0
M  V30 8 O 24.2487 -4.5 0.0 0
M  V30 9 C 23.3826 -3.0 0.0 0
M  V30 10 O 24.2487 -0.5 0.0 0
M  V30 11 C 23.3826 -2.0 0.0 0
M  V30 12 O 22.5166 -3.4999 0.0 0
M  V30 13 C 23.3826 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 C 23.3826 0.9999 0.0 0
M  V30 16 C 22.5166 -0.5 0.0 0
M  V30 17 C 22.5166 1.4999 0.0 0
M  V30 18 C 21.6506 0.0 0.0 0
M  V30 19 O 22.5166 2.4999 0.0 0
M  V30 20 C 21.6506 1.0 0.0 0
M  V30 21 C 20.7846 -0.5 0.0 0
M  V30 22 C 19.9185 0.0 0.0 0
M  V30 23 C 19.0525 -0.5 0.0 0
M  V30 24 C 18.1865 0.0 0.0 0
M  V30 25 C 17.3205 -0.5 0.0 0
M  V30 26 C 16.4544 0.0 0.0 0
M  V30 27 C 15.5884 -0.5 0.0 0
M  V30 28 C 14.7224 0.0 0.0 0
M  V30 29 C 13.8564 -0.5 0.0 0
M  V30 30 C 12.9903 0.0 0.0 0
M  V30 31 C 12.1243 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 C 10.3923 -0.5 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 8.6602 -0.5 0.0 0
M  V30 36 C 7.7942 0.0 0.0 0
M  V30 37 C 6.9282 -0.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 5.1961 -0.5 0.0 0
M  V30 40 C 4.3301 0.0 0.0 0
M  V30 41 C 3.4641 -0.5 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 46 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekWPA@@@DBNIMKDlbfbTTrVfRbJRRRRRRRRRRRDTbrZjjj`BJjjjjjjjj@@@ !Bb@I~@Hb}_c}H@`c}_`@HoWx?R@JH?M^}bKu~O}_|u{wWoWx?u?sW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?@

>  <Molecule Name>
BTM03820

>  <Molecule Name 2>
BTM03820

>  <InChI>
InChI=1S/C37H64O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(38)28-31(27-29)44-37-34(41)32(39)33(40)35(45-37)36(42)43/h26-28,32-35,37-41H,2-25H2,1H3,(H,42,43)

>  <InChiKey>
VEIDWSDONUHHBW-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(CCCCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H64O8

>  <Major_Isotope_Mass>
636.460119

>  <ALogP>
-6.9183

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03820

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GDJMJAKVVSGNLA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCCCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

>  <Precursor_InChIKey>
GDJMJAKVVSGNLA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
460.428

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 Cl 9.5262 6.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.2583 5.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXbA@crHjbIhcHhhiieheDideEibdhiYqIDUADQPTEEMMUMS@@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|u?rHoWx@u{vH@hc|u?sW?Hb}_`CWo]^}b@KW@h`BupI~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03821

>  <Molecule Name 2>
BTM03821

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-12(25)11(24)3-8(10)9-4-15(19(27)20(28)18(9)26)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HAWPCUYUCGCNQG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03821

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 Cl 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 6.9282 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXBMHcrHjbIhcHhhihdimDideEibdhiYqIDUADQPTEEMMUMS@@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@JH@gx@u{vHoX`Bu?sW?H`B_c?Wo]^}bKwWoXb}upI~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03822

>  <Molecule Name 2>
BTM03822

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)20(19(28)18(9)27)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NTTQOUHCECHLMH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03822

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 Cl 14.2894 10.5 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 Cl 16.8874 8.9999 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@KLdTn`XRZPH``HXbIH`jHvbGhcHhhheCeEDhheMedliiYphtmADTUPSPMEUMS@@@@ !Buwu~O}\BbGwWoWx@u{vH?Gx?upJH_]]}b@I~O}_|_c~H_]^}bGu~@M^}u{u~Oxc|_c}~Owx?bGvH_]]}bOrH?Gx?_`BH_Wx?bOp

>  <Molecule Name>
BTM03823

>  <Molecule Name 2>
BTM03823

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)19(28)20(18(9)27)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DCHURJJGIMFPOW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03823

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 Cl 9.5262 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 Cl 11.2583 0.9999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 34 O 6.9282 -3.5 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OFdZi`XRZPH`bHXBAHbJHFbChcHhhihdUEEDeLeLblhiYqIeuADQTEPSDuUMS@@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@M\BbOsW@m^}_`BHoWx@_`CW@h`BupKW?M\B_`CWoWx@_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03824

>  <Molecule Name 2>
BTM03824

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)18(27)19(28)20(9)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SGOIHBSKTMIEQI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03824

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHbBDhcHhhiicEEdeeDhildhiYqIxEADQA@UUSMUMS@@@@ !B_c?WoXa}upI~Ox`B_c?WoXa}bKu~Ox`Bu{vH_Xa}b@JH@hb}bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03825

>  <Molecule Name 2>
BTM03825

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-11(24)15(4-8(10)9-3-12(25)19(27)20(28)18(9)26)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AVGCUDJGRINTIQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03825

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrHbbD`cHhhiicEEdleDhildhiYqIxEADQA@UUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWo]^}_c}~O}]}upKW_]\B_c?W_Xb}uwu~O}\B_c?W_]]}upKW@gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM03826

>  <Molecule Name 2>
BTM03826

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-15(11(24)3-8(10)9-4-12(25)19(27)20(28)18(9)26)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
MILYNAWNHDRHCO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03826

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 6.75 0.0 0
M  V30 2 C 14.2894 6.0 0.0 0
M  V30 3 C 12.9903 6.75 0.0 0
M  V30 4 C 14.2894 4.4999 0.0 0
M  V30 5 Cl 12.9903 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 15.5884 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 10.3923 6.75 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 12.9903 -0.7499 0.0 0
M  V30 19 Cl 15.5884 -0.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 12.9903 -2.2499 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbpHRbBhcHhhiicEDddmLhildhiYqIyEADQAAEUSMUMS@@@@ !Bb@JHoWx@_c~H?M_|bOrHoWx@_`BH?M_|bKu~@Gx@b@KW?M\BbKu~@Hc|_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM03827

>  <Molecule Name 2>
BTM03827

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(9-4-12(25)19(27)20(28)18(9)26)15(5-11(10)24)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VNHCMOONAXRDAG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03827

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 14.2894 4.4999 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 11.6913 1.5 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHapHBbLh`jHrJJKIZJJZIYFIQSYIQRqccrJB@ijjjjifjfia@@@ !Bu?q~@M^}b@KW?M_|u{wWo]_|_`CWoX`Bu?q~O}_|_`CWo]^}u{wW?Gx?u{vHo]\Bb@I~Owx@u{wWo]\B_c?WoXb}u{u~O}\B_`CWoP

>  <Molecule Name>
BTM03828

>  <Molecule Name 2>
BTM03828

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-4-10(25)9(24)3-7(8)15-16(26)17(27)18(28)19(29)20(15)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12,17,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ADFOHLWTCKUKOK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)C(=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03828

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <Precursor_InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 8.6602 7.4999 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 6.9282 8.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH`bHXBMHcJHFbLbbbfbRfrTTrfTqRTTlxdBJ`bHhHJbZZjZf@@@ !B_c?W_Xb}u?q~Ox`B_c?WoXb}bKvHo]_|_c~H@m^}u{vHoWx@upI~Oxc|u?rH?M^}_`BHoWx@b@JH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03829

>  <Molecule Name 2>
BTM03829

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(5-12(11)24)10-6-13(25)20(19(27)18(10)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QRGRMDLRNMOLRH-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03829

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 11.2583 3.9999 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 11.2583 5.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH`bHXbA@cJHFbLbbbffVbRTTrfTqRTTlxdBJ`bHhHJbZZjZf@@@ !B_`CW?Hc|u{u~@Hb}_`CW@hc|b@KW_Xb}_`CW@h`BbOsWoWx@bKu~@M\BbOsW?Hc|_`CWoWx@upKW@m]}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM03830

>  <Molecule Name 2>
BTM03830

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(5-12(11)24)10-6-15(19(26)20(27)18(10)25)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QOHSCGIPNSAWKV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03830

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHcrHbBLbbbffLRTJRbTTvRTTlxd\B`bH`BJjfZjZf@@@ !Bo]_|us}~@Gz}u{vHo]\Bus}~Owy}bKwWOwx?_kvHo]\?_kwWOwz}u{vHOwxBbC}~oXb}u{vHOwx?_kwWo]^}bOsWOwz}bKwW

>  <Molecule Name>
BTM03831

>  <Molecule Name 2>
BTM03831

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-9(10-6-12(24)19(26)20(27)18(10)25)1-3-15(11)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JYXQUVNFILDBLD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(Cl)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C(C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03831

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHcpHRbLbbbffLRTrVbTTvRTTlxd\B`bH`BJjfZjZf@@@ !B_c~Ho]]}bOq~O}\B_c~Ho]]}u{wW@gx?u{wWo]_|_c?Wo]^}upKWoWx@upJH@m\B_`CWoWx@u?sW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM03832

>  <Molecule Name 2>
BTM03832

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(10-6-12(24)19(26)20(27)18(10)25)5-15(11)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XFJGLKGZMPCMJK-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(=C(C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C(C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03832

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 10.3923 2.4999 0.0 0
M  V30 19 C 9.5262 0.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 N 6.9282 -1.4999 0.0 0
M  V30 23 Cl 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 6.0621 -2.0 0.0 0
M  V30 28 Cl 11.2583 0.9999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OJhRao`\RPH`bHXBAHajHvbLbbbfbQTTRRbffvVTTlxdRz`bHjB`fajjZf@@@ !BupKW_Wx@_c?W?Hc|u?sW_Wx@bKu~@H`BbOsW@hb}_`A~@Gx@b@KW@hc|b@KW@gx@bKu~@Gx@bOrH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03833

>  <Molecule Name 2>
BTM03833

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(5-12(11)24)10-6-13(25)18(26)19(27)20(10)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FMIGWWVFBCGIKV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03833

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 Cl 16.8874 5.9999 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 Cl 16.8874 8.9999 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@KLhTfo`\RPH``HXbIHbZHnbLbbbbTNTTRbRfTJrTtlxTjV`bJJhI`ZbjZf@@@ !BOwy}bGwW?H`?_osWOwx@_kvHo]_|bC}~@Gy}bGvHo]_|bC}~?H`?_c}~_X`@_gvHoXb}u?rH?H`?_`A~@Gy}bOsW?Ha}b@A~

>  <Molecule Name>
BTM03834

>  <Molecule Name 2>
BTM03834

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(5-12(11)24)10-6-13(25)19(27)20(18(10)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YNZSIWWQWBSQBE-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03834

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.7499 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHtbK@crHRbLhcHhhlmEEMDlcDhildhiXqpxEA@SUUUUSMUMSB@@@ !BupI~@M^}b@KW@m\Bu{wWoWx?upJHo]]}_`CW_Wx?upKW@m\Bu{u~@M_|bOsW_Xb}_`A~O}_|upKW_Wx@upJH?M_|_`CW_Wx?upH

>  <Molecule Name>
BTM03835

>  <Molecule Name 2>
BTM03835

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-2-1-8(5-10(9)24)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,17,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UIRRQWSIRSBWNT-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.9539

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03835

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C2=CC(Cl)=C(C=C2)Cl)C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
LCXMEXLGMKFLQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 O 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 O 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 12.9903 2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 12.9903 -0.75 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 7.2451 1.299 0.0 0
M  V30 17 C 5.7451 1.299 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0 CFG=2
M  V30 21 C 1.299 1.5 0.0 0 CFG=2
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 2.5125 2.3816 0.0 0 CFG=2
M  V30 24 C 0.0855 2.3816 0.0 0
M  V30 25 C 2.049 3.8082 0.0 0 CFG=1
M  V30 26 C 3.9797 2.0698 0.0 0
M  V30 27 C 2.8244 0.9144 0.0 0
M  V30 28 C 0.549 3.8082 0.0 0
M  V30 29 C 3.0527 4.9229 0.0 0
M  V30 30 C 4.9834 3.1845 0.0 0
M  V30 31 C 2.5892 6.3495 0.0 0
M  V30 32 C 4.5199 4.6111 0.0 0
M  V30 33 C 3.5929 7.4642 0.0 0
M  V30 34 C 3.1293 8.8908 0.0 0
M  V30 35 C 1.6621 9.2027 0.0 0
M  V30 36 C 4.133 10.0055 0.0 0
M  V30 37 C 0.6584 8.088 0.0 0
M  V30 38 C 1.1986 10.6293 0.0 0
M  V30 39 C 3.6695 11.4321 0.0 0 CFG=2
M  V30 40 C 2.2023 11.744 0.0 0
M  V30 41 O 4.6732 12.5468 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 20 19
M  V30 20 1 21 20
M  V30 21 1 20 22 CFG=1
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=1
M  V30 24 1 25 23
M  V30 25 1 23 26
M  V30 26 1 23 27 CFG=1
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 39 36
M  V30 39 1 38 40
M  V30 40 1 39 41 CFG=3
M  V30 41 1 9 11
M  V30 42 1 25 28 CFG=1
M  V30 43 1 30 32
M  V30 44 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 20 21 23 25 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiSPA@@@DBNIMKA\bfbTTrVdqRbfdRQfrbbrDTFvn~YyZjjjjjjjjiiijjjcIEIiCQeHWPJ@ !Bgyfe[tnDzf@_f\oxiV?KaNi`Gyf_f\@fRxSjXH@IWc?@Ini`pB[jXES[XNhSfGx@bGwQwrrXbOrH?Gx@bGvH?Gx@u?rH?M]}?hC~`Hc|bOp

>  <Molecule Name>
BTM03836

>  <Molecule Name 2>
BTM03836

>  <InChI>
InChI=1S/C33H52O8/c1-19-10-13-23(34)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/b21-11+,22-12-/t20-,23+,24-,25+,26?,27?,28?,29?,31?,33-/m1/s1

>  <InChiKey>
RQQPJTROOXJOLQ-AHYWSSLSSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(OC4OC(C(O)=O)C(C(C4O)O)O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O8

>  <Major_Isotope_Mass>
576.366219

>  <ALogP>
-0.3169

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03836

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

>  <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_Major_Isotope_Mass>
400.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.9363 -0.3147 0.0 0
M  V30 2 C 13.9582 -0.5226 0.0 0
M  V30 3 O 13.6491 -1.4737 0.0 0
M  V30 4 C 13.289 0.2204 0.0 0
M  V30 5 O 12.3109 0.0125 0.0 0
M  V30 6 C 13.598 1.1715 0.0 0
M  V30 7 C 11.6418 0.7557 0.0 0
M  V30 8 O 14.5762 1.3794 0.0 0
M  V30 9 C 12.9289 1.9146 0.0 0
M  V30 10 O 10.6636 0.5477 0.0 0
M  V30 11 C 11.9508 1.7067 0.0 0
M  V30 12 O 13.2379 2.8657 0.0 0
M  V30 13 C 9.9945 1.2909 0.0 0 CFG=2
M  V30 14 O 11.2816 2.4499 0.0 0
M  V30 15 C 9.0163 1.083 0.0 0
M  V30 16 C 10.3035 2.2419 0.0 0
M  V30 17 C 8.3472 1.8261 0.0 0
M  V30 18 C 9.6344 2.9851 0.0 0
M  V30 19 C 8.6562 2.7772 0.0 0
M  V30 20 C 7.369 1.6182 0.0 0
M  V30 21 C 7.9871 3.5203 0.0 0
M  V30 22 C 6.6999 2.3614 0.0 0
M  V30 23 C 5.7218 2.1534 0.0 0
M  V30 24 C 5.0526 2.8966 0.0 0 CFG=1
M  V30 25 C 5.4128 1.2024 0.0 0
M  V30 26 C 4.0745 2.6887 0.0 0 CFG=1
M  V30 27 C 5.1572 3.8911 0.0 0
M  V30 28 C 4.4346 0.9945 0.0 0
M  V30 29 C 3.5745 3.5547 0.0 0 CFG=2
M  V30 30 C 3.7655 1.7376 0.0 0
M  V30 31 C 3.08 2.5841 0.0 0
M  V30 32 C 4.2436 4.2978 0.0 0
M  V30 33 C 2.58 3.6592 0.0 0 CFG=1
M  V30 34 C 1.9922 2.8502 0.0 0
M  V30 35 C 2.1732 4.5728 0.0 0
M  V30 36 C 0.9977 2.9547 0.0 0
M  V30 37 C 0.4099 2.1457 0.0 0
M  V30 38 C -0.5845 2.2503 0.0 0
M  V30 39 O -0.48 3.2448 0.0 0
M  V30 40 C -1.5791 2.3548 0.0 0
M  V30 41 C -0.6891 1.2557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 24 23
M  V30 24 1 23 25
M  V30 25 1 26 24
M  V30 26 1 24 27 CFG=1
M  V30 27 1 25 28
M  V30 28 1 29 26
M  V30 29 1 26 30
M  V30 30 1 26 31 CFG=1
M  V30 31 1 27 32
M  V30 32 1 33 29
M  V30 33 1 33 34
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 9 11
M  V30 42 1 18 19
M  V30 43 1 28 30
M  V30 44 1 29 32 CFG=1
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 24 26 29 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiSPA@@@DBNIMKF\bfbTTrVfRfVTTRdVlVRdDTbRvnN~ZjjjjjVZjjjjjjj`q]RZGHFHIUT@ !BbOs~@Hb}oc}H?@a}?`@HOWx?ROqH_M]}bKv~w}_|U{uWo]\B_c?W_]^}_c?WoXb}_c}ozgx?[zVHo]G_x|^e[y|YUMne[y|YiV~@BY|YWc|

>  <Molecule Name>
BTM03837

>  <Molecule Name 2>
BTM03837

>  <InChI>
InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11+,22-12-/t20-,23+,24-,25+,26?,27?,28?,29?,31?,33-/m1/s1

>  <InChiKey>
RYOQRDXVFJRWFJ-AHYWSSLSSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O8

>  <Major_Isotope_Mass>
576.366219

>  <ALogP>
-0.3169

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03837

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

>  <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_Major_Isotope_Mass>
400.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.5614 5.8383 0.0 0
M  V30 2 O 10.7693 4.8601 0.0 0
M  V30 3 O 10.3535 6.8164 0.0 0
M  V30 4 O 9.5833 5.6303 0.0 0
M  V30 5 O 11.5396 6.0462 0.0 0
M  V30 6 C 9.2742 4.6793 0.0 0 CFG=2
M  V30 7 C 8.2961 4.4714 0.0 0
M  V30 8 C 9.9434 3.9361 0.0 0
M  V30 9 C 7.9871 3.5203 0.0 0
M  V30 10 C 9.6344 2.9851 0.0 0
M  V30 11 C 8.6562 2.7772 0.0 0
M  V30 12 C 7.0089 3.3124 0.0 0
M  V30 13 C 8.3472 1.8261 0.0 0
M  V30 14 C 6.6999 2.3614 0.0 0
M  V30 15 C 5.7218 2.1534 0.0 0
M  V30 16 C 5.4128 1.2024 0.0 0 CFG=1
M  V30 17 C 5.0526 2.8966 0.0 0
M  V30 18 C 4.4346 0.9945 0.0 0 CFG=1
M  V30 19 C 5.9128 0.3364 0.0 0
M  V30 20 C 4.0745 2.6887 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0 CFG=2
M  V30 22 C 3.7655 1.7376 0.0 0
M  V30 23 C 3.4835 0.6855 0.0 0
M  V30 24 C 5.2436 -0.4067 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 3.4641 -1.5 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 O 0.4999 -1.366 0.0 0
M  V30 32 C -0.866 -0.9999 0.0 0
M  V30 33 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 16 15
M  V30 16 1 15 17
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 21 18
M  V30 21 1 18 22
M  V30 22 1 18 23 CFG=3
M  V30 23 1 19 24
M  V30 24 1 25 21
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=3
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 10 11
M  V30 34 1 20 22
M  V30 35 1 21 24 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 16 18 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PJH@HDLBG`@cIIChdieeEDiEkEdiIELjbnejjiYjjjjjjjhhWdbaRFbBeY@ !BwreUxGz?BGpw_[x?M?pwoS^}M?q~os]}Mwu~os]}BGu~o~?j_k?oiPa}tS~SIzWoWqfTNzWoWqfe{p@IWqe^op

>  <Molecule Name>
BTM03838

>  <Molecule Name 2>
BTM03838

>  <InChI>
InChI=1S/C27H44O5S/c1-19-10-13-23(32-33(29,30)31)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3,(H,29,30,31)/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

>  <InChiKey>
ABCWYYHMKLOVPI-DTOXIADCSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)OS(O)(=O)=O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O5S

>  <Major_Isotope_Mass>
480.290946

>  <ALogP>
1.279

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03838

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C(CC[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

>  <Precursor_InChIKey>
JWUBBDSIWDLEOM-DTOXIADCSA-N

>  <Precursor_Major_Isotope_Mass>
400.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 14.2894 4.5 0.0 0
M  V30 12 C 12.9903 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 14.2894 5.9999 0.0 0
M  V30 16 C 15.5884 3.75 0.0 0
M  V30 17 C 14.2894 1.5 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Cl 16.8874 4.5 0.0 0
M  V30 20 C 15.5884 2.25 0.0 0
M  V30 21 Cl 14.2894 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 12.9903 -5.25 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDBKHarHRbBhcHhhhhhThdXeJhildhiYqHEe@TPEPTUSMUMS@@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}bKvHoWx@_`BH?H`BupKW?Hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03839

>  <Molecule Name 2>
BTM03839

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(27)10(24)4-8)17-19(28)11(25)5-12(26)20(17)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VTIRNPUIOUQGTJ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03839

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 4.3301 7.0 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 Cl 2.598 4.0 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbC@brHbbLhcHhhhhiUDmDkDhildhiYqIxe@TPEAQUSMUMS@@@@ !B@ha}b@A~@h`?_`KW@hb}b@A~_Xb}upJH@h`?_c}~@Gz}bKwWo]\Bb@A~oX`BbC}~@hb}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM03840

>  <Molecule Name 2>
BTM03840

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(18(26)10(24)4-8)17-19(27)11(25)5-14(20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WRWYUPUOPWVNQG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03840

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHBbD`cHhhhhiUDXbeDhildhiYqIyE@TPEAEUSMUMS@@@@ !B?Ha}b@A~?H`?_`KW@hb}b@A~_Xb}u?rH?H`?_c}~oXb}u{wWOwz}us}~?M^}upA~o]_|us}~?M^}u{wWOwx?_osWoXb}upKWOwx

>  <Molecule Name>
BTM03841

>  <Molecule Name 2>
BTM03841

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-4-8(3-9(18(10)26)17-19(27)11(24)5-12(25)20(17)28)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JWFIWBDRAUPPJN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03841

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHBBDhcHhhhhiUDXdUDhildhiYqIyE@TPEAEUSMUMS@@@@ !B_`CW@h`B_`CW_Xa}_`CW?H`BupI~Owx@_`CWo]^}u?q~Owx?u{wW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03842

>  <Molecule Name 2>
BTM03842

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17-19(27)10(24)5-11(25)20(17)28)18(26)14(4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NOOMQPQRYGNTON-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03842

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 0.9999 0.0 0
M  V30 2 C 8.6602 1.4999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 C 9.5262 2.9999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 10.3923 2.4999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 11.2583 2.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 Cl 6.9282 5.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 3.4641 -1.4999 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 2.598 -1.9999 0.0 0
M  V30 34 O 4.3301 -1.9999 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbpHbbLhcHhhhhiUEeDkDhildhiYqIxe@TPEAQUSMUMS@@@@ !Bu?sW_Wx@upI~Ox`BupKWoWx@uwvHo]_|u?q~Owx?u{wWoXb}bKwW?M^}_`CW?Hc|u?q~@M^}_`CW?M\Bu{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03843

>  <Molecule Name 2>
BTM03843

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(17-18(27)10(24)5-11(25)19(17)28)20(12(26)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NMDVGKKLVCHSLY-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03843

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 C 8.6602 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 9.5262 0.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 9.5262 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 Cl 6.9282 5.4999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 5.1961 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -0.4999 0.0 0
M  V30 25 C 6.9282 -1.5 0.0 0
M  V30 26 O 5.1961 -1.4999 0.0 0
M  V30 27 N 4.3301 0.0 0.0 0
M  V30 28 O 6.0621 -1.9999 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 3.4641 -0.4999 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 8.6602 -3.5 0.0 0
M  V30 34 O 1.732 -0.4999 0.0 0
M  V30 35 O 2.598 1.0 0.0 0
M  V30 36 N 9.5262 -3.0 0.0 0
M  V30 37 C 8.6602 -4.5 0.0 0
M  V30 38 O 7.7942 -5.0 0.0 0
M  V30 39 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHbrH|BHh`jHrJJJJJUQPqHzIQSYIQRsbPIJ@hajjjjifjfia@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}u{vH_Wx@bGu~Ox`Bb@JH@gx@bOsW?Hb}u{u~@Gx?b@JH?Hb}_`BH@m\Bb@I~@Hb}_c~H?@

>  <Molecule Name>
BTM03844

>  <Molecule Name 2>
BTM03844

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(24)18(28)15(17(7)27)16-19(29)9(25)4-10(26)20(16)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,9,11-12,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
AKPZJNMKPXYTBC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.7866

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03844

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1)Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
WCIBKXHMIXUQHK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -4.5 0.0 0
M  V30 2 C 22.5166 -3.5 0.0 0
M  V30 3 O 23.3826 -3.0 0.0 0
M  V30 4 C 21.6506 -3.0 0.0 0
M  V30 5 O 21.6506 -2.0 0.0 0
M  V30 6 C 20.7846 -3.5 0.0 0
M  V30 7 C 20.7846 -1.4999 0.0 0
M  V30 8 O 20.7846 -4.5 0.0 0
M  V30 9 C 19.9185 -2.9999 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 19.9185 -2.0 0.0 0
M  V30 12 O 19.0525 -3.4999 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 19.0525 -1.5 0.0 0
M  V30 15 C 19.9185 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 C 19.0525 1.4999 0.0 0
M  V30 18 C 18.1865 0.0 0.0 0
M  V30 19 O 19.0525 2.4999 0.0 0
M  V30 20 C 18.1865 1.0 0.0 0
M  V30 21 C 17.3205 -0.5 0.0 0
M  V30 22 C 16.4544 0.0 0.0 0
M  V30 23 C 15.5884 -0.5 0.0 0
M  V30 24 C 14.7224 0.0 0.0 0
M  V30 25 C 13.8564 -0.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 11.2583 0.0 0.0 0
M  V30 29 C 10.3923 -0.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 7.7942 0.0 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 -0.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 1.732 -0.5 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 9 11
M  V30 42 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiUPA@@@DBNIMKDlbfbTTrVfRbJRRRRRRRRRDTbrZjjj`BJjjjjjjh@@@ !BbOq~@Hb}_c}H?@a}_`@HoWx?R@JH?M^}bKu~O}]|u{wWoWx?u?sW?M^}uwsWo]_|u{wW_M^}u?sWo]]|u{wW?M^}uwsWo]_|u{wW_M^}u?p

>  <Molecule Name>
BTM03845

>  <Molecule Name 2>
BTM03845

>  <InChI>
InChI=1S/C33H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(34)24-27(23-25)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h22-24,28-31,33-37H,2-21H2,1H3,(H,38,39)

>  <InChiKey>
SMLGQXGNHGTCQA-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(CCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H56O8

>  <Major_Isotope_Mass>
580.397519

>  <ALogP>
-5.7663

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03845

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLHLKJLSYHEOGY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3

>  <Precursor_InChIKey>
BLHLKJLSYHEOGY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.3654

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 8.25 0.0 0
M  V30 2 C 12.9903 6.75 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 14.2894 6.0 0.0 0
M  V30 5 Cl 10.3923 6.75 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 C 14.2894 4.4999 0.0 0
M  V30 8 C 12.9903 3.75 0.0 0
M  V30 9 Cl 15.5884 3.75 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 1.4999 0.0 0
M  V30 12 C 14.2894 1.5 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 12.9903 -0.7499 0.0 0
M  V30 18 Cl 15.5884 -0.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 12.9903 -2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbC@bJHrbLbbbrVbbRRVfTTvRTTlXx\B``JBBJjfZjZf@@@ !B?M^}upA~OwxBupKW@Gx@_osW@Gz}u?rH?M_|upA~_]]}u?rH?M\@_kvH?H`?_orHoX`@_kvH?Hc|b@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM03846

>  <Molecule Name 2>
BTM03846

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-14(26)12(24)3-9(11)10-4-13(25)15(27)6-18(10)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZYPNMLKZKBFFJN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03846

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbCH`JHbBLbbbrVbbrVRbTTvRTTlXx\|``JB@jjfZjZf@@@ !BbOrHoWx@_c~H@h`B_`A~@Hc|_`BHo]_|b@JH@hb}bGvH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03847

>  <Molecule Name 2>
BTM03847

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-14(26)13(25)3-9(11)10-4-15(27)18(6-12(10)24)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KQFYJPHSNVKFKJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03847

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 C 9.5262 3.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHDbCH`HHbbLbbbrVbbrRrbTTvRTTlXx\|``JB@jjfZjZf@@@ !BbOrHoWx@_c~H@hc|_`A~@Hc|_`BHo]_|bOrH@hb}bGvH?Hc|bGvH@gx?bGwWoXa}_c~H?Gx?bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM03848

>  <Molecule Name 2>
BTM03848

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-14(26)13(25)3-9(11)10-4-18(15(27)6-12(10)24)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AHHDDBYSDBBAAB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03848

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=CC(=C(C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 5.4999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Cl 11.2583 5.9999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hf`Zagod\PH`bHXbA@cjHrJJJZYZIIQYQJXiJJV\RAYPQDTDEDtuTuL@@@ !BoXc|bC~~@Oz}bGwWoXc|bC~~O{x@?kvWoPc|bC}~Owx@?kvH_\c|bC~~?H`??kvH@Oz}bOrH?H`@?`C~oXc|u?rHoX`@?`

>  <Molecule Name>
BTM03849

>  <Molecule Name 2>
BTM03849

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)12-7-15(19(25)20(26)18(12)24)36-9-14(21(33)28-8-17(31)32)29-16(30)6-5-13(27)22(34)35/h1-4,7,13-14H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
PJUXGNGXCVHVEA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03849

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 7.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Cl 6.9282 8.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hf`Zagod\PH`bHXBMHcjHrJJJZIJ[IQYQJXiJJV\RAYPQDTDEDtuTuL@@@ !B?c~H_S^}BOs~O}]|?c~H_S^}M{twoT`B_k?W_Hb}bKtwo[x@Om?W_@c|uwpHo[x@M{v~@M]|uwpwoS^}o`C~O}]|o`@woP

>  <Molecule Name>
BTM03850

>  <Molecule Name 2>
BTM03850

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)12-7-13(24)20(19(26)18(12)25)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZWZXVFZKORJHTM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03850

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 15.5884 8.2499 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 Cl 16.8874 8.9999 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 11
M  V30 37 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@KL`Tfgod\PH``HXbIH`zHrJJJIPyQQJIJYEIJZV\JUSPQEETDpMETuL@@@ !Bb@J~@Ha}u?rH@ox?b@KWo[x@bKwW?H`Bu{v~@Kz@bKwW?H`Bu?rH@h`Bo`CWo[x@bCwW?M_|bOsWo]^}o`C~O}_|o`CWoP

>  <Molecule Name>
BTM03851

>  <Molecule Name 2>
BTM03851

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)12-7-13(24)19(26)20(18(12)25)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JOLPNLNDMDXWPE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03851

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 9.0932 6.0 0.0 0
M  V30 4 C 10.3923 3.75 0.0 0
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 C 12.9903 2.2499 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 15.5884 3.7499 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 11.6913 0.0 0.0 0
M  V30 22 N 10.3923 -2.25 0.0 0
M  V30 23 C 15.5884 2.2499 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 Cl 16.8874 1.4999 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 12.9903 -5.25 0.0 0
M  V30 32 O 10.3923 -5.25 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@OJ`Rngod\PH`bHXBAHaZHrJJJZIEQQIJKSKKJJV\RIMPQDUAPSCUTuL@@@ !Bu{wW?Ox?o`CWoXa}u{wW?Ox?b@K~Oxa}rKtwoX`B?c}~Owx?bGwWoXa}eww~Ox`B?c~~Oxa}bGvH@h`B?c~~@Ha}?c~H@`

>  <Molecule Name>
BTM03852

>  <Molecule Name 2>
BTM03852

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)12-7-13(24)18(25)19(26)20(12)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JNMBXLFQVSLARA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.4436

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03852

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHXbAH`HHrJJJZXqIYIQJJ[IJJV\RN^PQDP@UULuTuL@@@ !Bu?q~@M^}b@KW@gx?upI~@M^}u{u~O}\BuwwW_]_|u{wW@m^}upI~O}^}bKwWoWx?u?q~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03853

>  <Molecule Name 2>
BTM03853

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-13-7-12(18(24)20(26)19(13)25)10-1-3-11(4-2-10)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
MPMGQAXFWPEBSE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03853

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 Cl 5.1961 4.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -1.4999 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 4.3301 -1.9999 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 4.3301 -2.9999 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 2.598 -2.9999 0.0 0
M  V30 35 C 3.4641 -4.4999 0.0 0
M  V30 36 O 4.3301 -5.0 0.0 0
M  V30 37 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 7
M  V30 38 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHLBGHbJHRbLbbRrbbfbVQbTTvRTTlhXl|`@fjjjjfZjZfD@@ !Boc~WoPb}_c}~O|b}?c?WoXa}u?s~Ox`B?c?WoXa}bGvHo_x?b@JH_[x@b@KW?H`Bo`BH_[x@b@JH@ha}bGv~@Ox?bOr~@Ha}

>  <Molecule Name>
BTM03854

>  <Molecule Name 2>
BTM03854

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-1-9(2-4-10)15-16(24)17(25)18(26)19(27)20(15)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12,17,20H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JFWRVONGQQUOEM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.2895

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03854

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <Precursor_InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 7.7942 3.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 9.5262 3.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 Cl 6.9282 4.4999 0.0 0
M  V30 8 C 8.6602 4.5 0.0 0
M  V30 9 Cl 10.3923 2.5 0.0 0
M  V30 10 C 9.5262 4.0 0.0 0
M  V30 11 C 7.7942 0.9999 0.0 0
M  V30 12 C 9.5262 1.0 0.0 0
M  V30 13 Cl 10.3923 4.5 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 8.6602 -1.4999 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -2.0 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbpHrbLbbbbbeTVVRfTTvRTTlxd|b`JHB`bjfZjZf@@@ !Bu?sW_Wx@upI~Ox`BupKWoWx@uwvHo]_|u?q~Owx?u{vHo]_|_c?WoWx@u?rH?M_|_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03855

>  <Molecule Name 2>
BTM03855

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(18-19(26)11(24)6-12(25)20(18)27)15(5-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ROBKUTNYJCHFDV-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03855

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 11.6913 1.4999 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 15.5884 2.2499 0.0 0
M  V30 20 N 10.3923 -0.75 0.0 0
M  V30 21 C 7.7942 -0.7499 0.0 0
M  V30 22 Cl 16.8874 1.4999 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 6.4951 1.5 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 5.1961 2.25 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 5.1961 3.75 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHabHDBKHarHjbLbbbbbaRbQtRTtvRTTlxdBR`JHBhHjfZjZf@@@ !Bu?sW_Wx@u?q~Oxc|u?sWoWx@bKwWo]_|u?rH?Gx?_c?Wo]^}u?q~Owx?u{vHo]^}_c?W?Gx?u{wWo]_|u?q~Owx@u{u~O}_|

>  <Molecule Name>
BTM03856

>  <Molecule Name 2>
BTM03856

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GOKNXPDQHFERGG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03856

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 2.598 6.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@brHrbLbbbbbeTRvRfTTvRTTlxd|b`JHB`bjfZjZf@@@ !Bo]_|us}~o]\@_kvHo]\Bus}~@h`Bu{wWoX`@_`A~Ow{|u{wW@Gx?_`KWo]\@_kwW@m\?_osWo]^}us}~OwxBu{vHo]\Bus}~

>  <Molecule Name>
BTM03857

>  <Molecule Name 2>
BTM03857

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PKUWBVHNYDHIMQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03857

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbrHbBLbbbbbeTQrRbTTvRTTlxd|B`JHB`JjfZjZf@@@ !Bb@I~@Ha}b@KW@gx?b@I~@Ha}_`CWoX`Bb@KW?M_|u{wW@m^}u?sWoWx@upJH@m\B_`CWoWx@upKW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03858

>  <Molecule Name 2>
BTM03858

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-9(1-2-10(11)18-19(26)12(24)6-13(25)20(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LHUZNPLNIZPTJR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03858

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
AQONCPKMJSBHQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 28.5788 -0.75 0.0 0
M  V30 2 C 27.2798 0.0 0.0 0
M  V30 3 O 27.2798 1.4999 0.0 0
M  V30 4 C 25.9807 -0.75 0.0 0
M  V30 5 O 24.6817 0.0 0.0 0
M  V30 6 C 25.9807 -2.25 0.0 0
M  V30 7 C 23.3826 -0.75 0.0 0
M  V30 8 O 27.2798 -3.0 0.0 0
M  V30 9 C 24.6817 -3.0 0.0 0
M  V30 10 O 22.0836 0.0 0.0 0
M  V30 11 C 23.3826 -2.2499 0.0 0
M  V30 12 O 24.6817 -4.5 0.0 0
M  V30 13 C 20.7846 -0.75 0.0 0
M  V30 14 O 22.0836 -2.9999 0.0 0
M  V30 15 O 20.7846 -2.25 0.0 0
M  V30 16 C 19.4855 0.0 0.0 0
M  V30 17 C 18.1865 -0.75 0.0 0
M  V30 18 C 16.8874 0.0 0.0 0
M  V30 19 C 15.5884 -0.75 0.0 0
M  V30 20 C 14.2894 0.0 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fo@H@@HIrVkNrJZIQSIZEIIIIIIHRfjjjijjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|

>  <Molecule Name>
BTM03859

>  <Molecule Name 2>
BTM03859

>  <InChI>
InChI=1S/C23H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(24)30-23-20(27)18(25)19(26)21(31-23)22(28)29/h18-21,23,25-27H,2-16H2,1H3,(H,28,29)

>  <InChiKey>
MKNCGCAELQAOOT-UHFFFAOYSA-N

>  <SMILES>
O=C(OC1OC(C(O)C(O)C1O)C(O)=O)CCCCCCCCCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H42O8

>  <Major_Isotope_Mass>
446.287968

>  <ALogP>
-5.9879

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03859

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2558

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 25.9807 -0.75 0.0 0
M  V30 2 C 24.6817 0.0 0.0 0
M  V30 3 O 24.6817 1.5 0.0 0
M  V30 4 C 23.3826 -0.75 0.0 0
M  V30 5 N 22.0836 0.0 0.0 0
M  V30 6 C 20.7846 -0.75 0.0 0
M  V30 7 O 20.7846 -2.25 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 C 18.1865 -0.75 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnma`@B@PqIm[UUUUUjfjjjjj@@ !B_`CW@h`BbGvH@gx@bGvH?Ha}bOrH_X`BbGvH@ha}b@JH_X`BbGvH?Ha}bOp

>  <Molecule Name>
BTM03860

>  <Molecule Name 2>
BTM03860

>  <InChI>
InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23)

>  <InChiKey>
AEKJBHKVBQSNGN-UHFFFAOYSA-N

>  <SMILES>
O=C(CCCCCCCCCCCCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H37NO3

>  <Major_Isotope_Mass>
327.277344

>  <ALogP>
-5.0223

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03860

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(O)CCCCCCCCCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.2558

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -3.4641 -0.4999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@HEjpRu[uInUmvV[YyJNV`BJjjjZH@@ !B_e}WO\b}_m}H@lb}rKu~Wt`BUswHoT`Bo`CHOT`B_e~H?Gy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM03861

>  <Molecule Name 2>
BTM03861

>  <InChI>
InChI=1S/C14H16O10/c1-22-7-4-5(12(18)19)2-3-6(7)23-14-10(17)8(15)9(16)11(24-14)13(20)21/h2-4,8-11,14-17H,1H3,(H,18,19)(H,20,21)

>  <InChiKey>
GRERMCGRRAMWSD-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O10

>  <Major_Isotope_Mass>
344.074347

>  <ALogP>
-0.5149

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03861

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <Precursor_InChIKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -0.866 4.0 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 C -1.732 4.5 0.0 0
M  V30 21 O -2.598 3.0 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 11 16
M  V30 25 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@HxYrRu[uIefUYnuYUztVhJBjJjZH@@ !Bb@I~@Ha}u?q~Ox`Bm{u~`Ha}bGwW@hc|m?q~Ox`Bu{u~`Gx@bGvH_Wx?upKW@`

>  <Molecule Name>
BTM03862

>  <Molecule Name 2>
BTM03862

>  <InChI>
InChI=1S/C14H16O10/c1-22-7-4-5(2-3-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)

>  <InChiKey>
BSTDQIXKAVCPLC-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O10

>  <Major_Isotope_Mass>
344.074347

>  <ALogP>
-0.5149

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03862

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <Precursor_InChIKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 O -5.1961 -2.2499 0.0 0
M  V30 16 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAr@HHpPSo@BLddNbbRJbcKTDDS@@@ !B|wbt^M^}bKwW@m]}_`A~O}\Bu?sWoWx@upKWoWx@

>  <Molecule Name>
BTM03863

>  <Molecule Name 2>
BTM03863

>  <InChI>
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

>  <InChiKey>
TXRKUXPAEPOCIX-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1OS(O)(=O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O7S

>  <Major_Isotope_Mass>
247.999074

>  <ALogP>
0.8945

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03863

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <Precursor_InChIKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.4999 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 C 2.598 -6.7499 0.0 0
M  V30 16 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaP@D@UhwlbbTRRbeTkMPPME@@@ !BbKvH?Gx?_`CWoXb}b@I~Owx?bKu~@M]}bGwW?Gx?

>  <Molecule Name>
BTM03864

>  <Molecule Name 2>
BTM03864

>  <InChI>
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

>  <InChiKey>
LOODYTDRRBLQNH-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO5

>  <Major_Isotope_Mass>
225.063722

>  <ALogP>
0.4507

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03864

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <Precursor_InChIKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 14.2894 5.9999 0.0 0
M  V30 16 C 12.9903 8.2499 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 C 15.5884 6.7499 0.0 0
M  V30 21 C 14.2894 8.9999 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 15.5884 8.2499 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 Cl 16.8874 8.9999 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 9
M  V30 36 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@CDohjkghTPH``HdbMhcHhhddehheDeLbdeMKFABahHHjhI`ZJijX@@@ !BbGw~Opc|M{vH_Xa}uwpH?@c|M{vH_]]|?c}H@gz?M{vH_S^}bKvHo_x?uws~Os{_M{twoPb}uwsW_Ox?o`@wo_x?uwp

>  <Molecule Name>
BTM03865

>  <Molecule Name 2>
BTM03865

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)13-7-18(15(25)8-14(13)24)35-10-17(21(32)27-9-20(30)31)28-19(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
GJZOZVDVHLUAAA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03865

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

>  <Precursor_InChIKey>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 8.6602 4.4999 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 5.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 6.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 7.4999 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 Cl 6.9282 8.4999 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 9
M  V30 36 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@GBolfkghTPH``HtbIhcHhhdddhideEieeeEKFAHjhHHjB`fFjijX@@@ !B?c~H_]^}bOs~O?x?bGwWo]^}b@K~O?{_u?rH_[x@u{wWoX`Bu?rH@m\Bo`BH_[x@uwvH@h`BbGvH_[x@?c~H@kx@bGt

>  <Molecule Name>
BTM03866

>  <Molecule Name 2>
BTM03866

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)13-7-15(25)18(8-14(13)24)35-10-17(21(32)27-9-20(30)31)28-19(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
DXUDCGUGHBBDQX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03866

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

>  <Precursor_InChIKey>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 6.75 0.0 0
M  V30 2 C 6.4951 6.0 0.0 0
M  V30 3 C 7.7942 6.75 0.0 0
M  V30 4 C 6.4951 4.5 0.0 0
M  V30 5 Cl 7.7942 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 7.7942 3.75 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 S 7.7942 2.25 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 C 10.3923 2.2499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 12.9903 3.75 0.0 0
M  V30 16 C 11.6913 1.4999 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 12.9903 2.2499 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 11.6913 0.0 0.0 0
M  V30 22 N 10.3923 -2.25 0.0 0
M  V30 23 Cl 14.2894 1.4999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 11.6913 -4.5 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 12.9903 -5.25 0.0 0
M  V30 31 O 10.3923 -5.25 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 8
M  V30 36 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@@jobnkghTPH`bHDBFhcHhhldeDdhlheLTeEKFNODhHBhHJIijijX@@@ !B?c?WoXa}u?s~O?x?bGvH__x?bOsHoS^}bGu~Owx?b@K~Oy]}bGwWoXa}oc?~Oxc|?c~H_Xa}bOrH?Ox?o`BH__x?b@H

>  <Molecule Name>
BTM03867

>  <Molecule Name 2>
BTM03867

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-11(2-4-12)13-7-14(24)15(25)8-18(13)35-10-17(21(32)27-9-20(30)31)28-19(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
SHCCXWKUXPXSAP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03867

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

>  <Precursor_InChIKey>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 8
M  V30 36 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPH`bHDbO@cHhhlehdldheEMdeEKFNKGHHB`@jjYjijX@@@ !BupI~@M^}bOsW?M_|u{wWo]\Bu{u~@M\BupI~@M\Bu{wW@m^}_`CW@hc|u?q~@M^}_`CW@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03868

>  <Molecule Name 2>
BTM03868

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-14-8-16(25)15(24)7-13(14)11-1-3-12(4-2-11)35-10-18(21(32)27-9-20(30)31)28-19(29)6-5-17(26)22(33)34/h1-4,7-8,17-18H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
KLRXXLHSYBWLME-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03868

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(Cl)C=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-11(15)12(16)6-10(9)14/h1-6H

>  <Precursor_InChIKey>
TULCXSBAPHCWCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 6.4951 6.0 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 Cl 6.4951 0.0 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 Cl 3.8971 1.5 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 6.4951 -3.0 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 6.4951 -4.5 0.0 0
M  V30 32 C 11.6913 -4.5 0.0 0
M  V30 33 C 5.1961 -5.25 0.0 0
M  V30 34 O 12.9903 -5.25 0.0 0
M  V30 35 O 10.3923 -5.25 0.0 0
M  V30 36 N 3.8971 -4.5 0.0 0
M  V30 37 C 5.1961 -6.75 0.0 0
M  V30 38 O 6.4951 -7.5 0.0 0
M  V30 39 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXbAHaPHBbFhaZHrJJJZ[IQJISIJKSEIQRsbQJjBHbhJBbffjfi`@@@ !B_X`?_orH_]^}b@A~_X`?_`JH?Ha}b@A~?H`?_orH@Gz}bKvH@Gz}bC}~Ow{|bC}~?Ha}bKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM03869

>  <Molecule Name 2>
BTM03869

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)9(24)3-7(8)15-16(26)17(27)18(28)19(29)20(15)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WJWQIRMIIQXEKH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03869

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 C 14.2894 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 15.5884 8.25 0.0 0
M  V30 23 Cl 14.2894 10.5 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXbA@`rHBbFhaZHrJJJZYIQZISIJKSEIQRsbQJjBHbhJBbffjfi`@@@ !B_`BH?M_|bKu~@M^}_`BH?M_|upJHoWx@_`CWoX`Bb@KW?M_|bKu~@M^}u{vH?M\Bb@KW?Gx@bKu~@Hc|b@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03870

>  <Molecule Name 2>
BTM03870

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)9(24)3-7(8)15-16(26)18(28)19(29)20(17(15)27)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
INXZCOPGKJEPMC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03870

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.9903 8.2499 0.0 0
M  V30 18 C 11.6913 10.4999 0.0 0
M  V30 19 C 9.0932 10.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 10.3923 11.25 0.0 0
M  V30 23 Cl 7.7942 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXBMH`rHBbFhaZHrJJJZIIQFISIJKSEIQRs`QJjBHJhJBbffjfi`@@@ !Bu?sWoWx@_c?W@hc|upI~@M]}bKu~@M_|upI~Oxc|_`CWo]^}bKu~@Gx?_c~H?M\BbOsW_Wx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03871

>  <Molecule Name 2>
BTM03871

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)9(24)3-7(8)15-16(26)18(28)20(19(29)17(15)27)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
SJIQDCSAJGPFAB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03871

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Cl 7.7942 5.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 Cl 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\bD`cJHrJJJZ[ZJKIKJIQSYIQRsbPJJBHb``Jjifjfi`@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoWx?bOsWoXa}bGvH?Hc|bKvHoXc|bKu~@Hc|upJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03872

>  <Molecule Name 2>
BTM03872

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-9(24)12(3-7(8)15-16(25)18(27)20(29)19(28)17(15)26)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
SFXFDJUABMYORI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03872

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\bDhcHHrJJJZ[ZJKIYJIQSYIQRsbPJJBHb``Jjifjfi`@@@ !Buwu~O}_|bGwWoWx@u{u~O}\Bu?sW_]_|_c}~@M^}u{u~Owx?uwwW?M]}u?q~O}]}bKwW_Wx?upI~O}]}uwwW@m\B_c}~@M]}_c?W@`

>  <Molecule Name>
BTM03873

>  <Molecule Name 2>
BTM03873

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-12(9(24)3-7(8)15-16(25)18(27)20(29)19(28)17(15)26)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
HJUUJCRIUAZUHK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03873

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 9.5262 0.9999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 Cl 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 9.5262 3.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 Cl 6.9282 5.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 Cl 5.1961 4.5 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 3.4641 -1.5 0.0 0
M  V30 32 C 8.6602 -1.5 0.0 0
M  V30 33 C 2.598 -1.9999 0.0 0
M  V30 34 O 9.5262 -1.9999 0.0 0
M  V30 35 O 7.7942 -2.0 0.0 0
M  V30 36 N 1.732 -1.4999 0.0 0
M  V30 37 C 2.598 -3.0 0.0 0
M  V30 38 O 3.4641 -3.4999 0.0 0
M  V30 39 O 1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\BLhbjHrJJJZ[ZJIIIZYQSYIQRsbPIJBHb``bjifjfi`@@@ !B_`CW?Hc|u{u~@Hb}_`CW@hc|bOq~@Hc|u?rHoWx@_`BH@m_|upJHoWx@bOq~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03874

>  <Molecule Name 2>
BTM03874

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(15-16(25)18(27)20(29)19(28)17(15)26)12(4-9(8)24)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
MERRZHIZPFYNLF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03874

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H

>  <Precursor_InChIKey>
DCPDZFRGNJDWPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 Cl 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 Cl 5.1961 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0
M  V30 14 Cl 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 -2.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 Cl 2.598 -3.0 0.0 0
M  V30 20 C 0.866 0.9999 0.0 0
M  V30 21 Cl 0.866 -1.9999 0.0 0
M  V30 22 O 1.732 1.4999 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 O -0.866 1.0 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 C 0.866 3.0 0.0 0
M  V30 29 O -0.866 3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 4.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 10
M  V30 33 1 16 18
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPNN@@jackgo`H`bHXbAHbrHRbBhcHhhiicEEhdmLhieEqIyEMmADQAAEUUUMA@@@ !B?H`@_kvH?M_|bC}~?H`@_kvHoX`?_orH_]^}bKvHOw{|bOrH_]^}b@Jwwwz}uwvH_[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM03875

>  <Molecule Name 2>
BTM03875

>  <InChI>
InChI=1S/C18H11Cl7O7/c19-5-1-3(7(21)11(25)9(5)23)4-2-6(20)10(24)15(8(4)22)31-18-14(28)12(26)13(27)16(32-18)17(29)30/h1-2,12-14,16,18,26-28H,(H,29,30)

>  <InChiKey>
XVYHQUUFDUQSKW-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H11Cl7O7

>  <Major_Isotope_Mass>
583.832446

>  <ALogP>
6.8214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03875

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 O 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelPimhTZVPH`bHXbAHbrHRbL`cHhhiicEEhmdheEMdeEKNIOHhHbHHHjjfZjZf@@@ !BupI~@M^}b@KW@gx?upI~@M^}u{u~O}_|bKwWo]^}_c?W?M\Bu{wW@m^}u?q~O}^}bKwWoWx?upI~O}^}u{wW?M_|_c}~@M^}_c?W@`

>  <Molecule Name>
BTM03876

>  <Molecule Name 2>
BTM03876

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)18(28)17(9)27)8-4-10(24)20(19(35)16(8)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
HZMVKFBTFRHTKB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03876

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 O 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelPimhTZVPH`bHXbAHbrHRBLhcHhhiicEEhllheEMdeEKNIOHhHbHHHjjfZjZf@@@ !BupI~@M^}b@KW@gx?upI~@M^}u{u~O}_|bKwWo]^}_c?W?M\Bu{wWo]\Bu{u~@M\BbOsW@gx@uwu~@M\BupKWo]^}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM03877

>  <Molecule Name 2>
BTM03877

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(24)19(28)17(9)26)8-4-12(18(27)20(35)16(8)25)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
SEUHHSRHGCPHDB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(=C(Cl)C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03877

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 14.2894 5.9999 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 14.2894 4.4999 0.0 0
M  V30 17 C 15.5884 6.75 0.0 0
M  V30 18 C 14.2894 9.0 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 O 16.8874 6.0 0.0 0
M  V30 22 C 15.5884 8.25 0.0 0
M  V30 23 Cl 14.2894 10.5 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@DilRamhTZVPH`bHXbA@crHZbEhcHhhiieheDihdimLTeEKNIHjhHbJB`jJZZjZf@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upJHo]]}_`BH@gx?upKW@hb}_`CWoWx@_`BH@m\Bb@KW@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03878

>  <Molecule Name 2>
BTM03878

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(16(25)20(35)17(9)26)8-4-12(18(27)19(28)15(8)24)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
FZWWJPBZIIMLAY-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03878

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 11.6913 9.0 0.0 0
M  V30 14 C 9.0932 9.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 12.9903 8.2499 0.0 0
M  V30 17 C 11.6913 10.4999 0.0 0
M  V30 18 C 9.0932 10.5 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 O 12.9903 11.2499 0.0 0
M  V30 22 C 10.3923 11.25 0.0 0
M  V30 23 Cl 7.7942 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@DilRamhTZVPH`bHXBMHcrHZbEhcHhhihdimDihdimLTeEKNIHjhHbJB`jJZZjZf@@@ !B@m\@_kwW@hc|us}~?M\@_kwWo]^}upJH@m\?_kvH@Gx@_kwWoX`Bb@KW@m\?_`JHOwx@_kvHo]^}bC}~Owz}u{wWoX`Bus}~oXb}up

>  <Molecule Name>
BTM03879

>  <Molecule Name 2>
BTM03879

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-8(16(26)19(35)17(9)27)7-4-10(24)20(18(28)15(7)25)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
YGGPQCKVQWEQDZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(Cl)C(=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03879

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 O 16.8874 5.9999 0.0 0
M  V30 28 C 15.5884 8.2499 0.0 0
M  V30 29 Cl 14.2894 10.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 Cl 16.8874 8.9999 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@KLlTnehTZVPH``HXbIH`jHNbOhcHhhheCeEDhheMhlmeMKNEFmhHbbjBZAjJjZf@@@ !Bb@I~@Hb}upJH@gx?b@KWoWx@bKwW@h`Bu{u~@Gx@bGwW@h`BupKW@h`Bb@I~@M^}_`A~@Ha}bKwW@m\Bb@KWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03880

>  <Molecule Name 2>
BTM03880

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)19(35)17(9)27)8-4-10(24)18(28)20(16(8)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
INUSLDLORRPIJZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=C(C(Cl)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03880

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.5 0.0 0
M  V30 24 O 11.2583 2.9999 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 Cl 9.5262 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 Cl 11.2583 0.9999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 6.0621 -2.9999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 5.1961 -3.4999 0.0 0
M  V30 35 O 6.9282 -3.5 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 0.9999 0.0 0
M  V30 39 O 0.0 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@OFlZnehTZVPH`bHXBAHbJHfbKhcHhhihdUEEDeMDilUeEKNILahHbJ`jBZIjjZf@@@ !Bu{wW?Gx?_`CW_Xb}uwwW@gx?b@I~Oxb}bKwWoXc|_c~H@gx?_c~Ho]^}bKvHo]^}u{u~Oxc|_c}~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03881

>  <Molecule Name 2>
BTM03881

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-4-8(7-3-10(24)17(27)19(35)15(7)25)20(18(28)16(9)26)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
TYHBQXOWVUQEIQ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(=C(Cl)C(Cl)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03881

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 O 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 Cl 10.3923 8.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 0.0 0.0 0
M  V30 27 N 7.7942 -2.25 0.0 0
M  V30 28 O 11.6913 1.4999 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -3.0 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 C 6.4951 -4.5 0.0 0
M  V30 33 C 14.2894 -3.0 0.0 0
M  V30 34 O 5.1961 -5.2499 0.0 0
M  V30 35 O 7.7942 -5.25 0.0 0
M  V30 36 N 15.5884 -2.25 0.0 0
M  V30 37 C 14.2894 -4.5 0.0 0
M  V30 38 O 12.9903 -5.25 0.0 0
M  V30 39 O 15.5884 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelXimhTZVPH`bHXbAHbpHrbJhcHhhiicEDeDmieEMdeEKNIODhHbHHJJjfZjZf@@@ !Bo]\?_`KWoXb}upA~o]\?_osW@m\@_gwW@h`BupKW@Gx@_gwWo]\Bb@KW@Gy}bOrHOwxBbKvH@Gy}b@JH@h`@_`A~_Xc|upJH_X`@_`

>  <Molecule Name>
BTM03882

>  <Molecule Name 2>
BTM03882

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-9-3-7(15(25)18(28)16(9)26)8-4-10(24)17(27)19(35)20(8)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
YOJRWDDWNANUGS-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03882

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.4999 0.0 0
M  V30 2 C 5.1961 2.2499 0.0 0
M  V30 3 C 5.1961 3.7499 0.0 0
M  V30 4 C 6.4951 1.4999 0.0 0
M  V30 5 O 3.8971 4.4999 0.0 0
M  V30 6 C 6.4951 4.4999 0.0 0
M  V30 7 Cl 6.4951 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 Cl 6.4951 5.9999 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 4.5 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 10.3923 3.7499 0.0 0
M  V30 14 Cl 7.7942 6.75 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 11.6913 4.4999 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 11.6913 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 12.9903 3.7499 0.0 0
M  V30 22 Cl 12.9903 6.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 7.7942 -2.2499 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 9.0932 -2.9999 0.0 0
M  V30 30 C 6.4951 -2.9999 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 6.4951 -4.4999 0.0 0
M  V30 33 C 12.9903 -2.2499 0.0 0
M  V30 34 C 5.1961 -5.2499 0.0 0
M  V30 35 O 14.2894 -2.9999 0.0 0
M  V30 36 O 11.6913 -3.0 0.0 0
M  V30 37 N 3.8971 -4.4999 0.0 0
M  V30 38 C 5.1961 -6.7499 0.0 0
M  V30 39 O 6.4951 -7.4999 0.0 0
M  V30 40 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbREcd\V^PHabHDbKHcpHbbBhbjHrJJJZUQQSQKHqJJ[IJJV\RAIPQDSUUUUSMUMSB@@@ !BupI~@M^}bOsW?Gx?upI~@M]}u?q~@M^}bOsW_Gx?u?q~@M^}u{wWo]_|_c?WoXb}u?rH?Gx?_`CWo]^}u?q~O}^}bKwWoWx?u?q~@M^}

>  <Molecule Name>
BTM03883

>  <Molecule Name 2>
BTM03883

>  <InChI>
InChI=1S/C22H20Cl7N3O7S/c23-7-3-6(13(24)19(36)14(7)25)12-15(26)16(27)17(28)18(29)20(12)40-5-9(21(37)31-4-11(34)35)32-10(33)2-1-8(30)22(38)39/h3,8-9,16,20,36H,1-2,4-5,30H2,(H,31,37)(H,32,33)(H,34,35)(H,38,39)

>  <InChiKey>
HNVDDHCJEJRPNU-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)C(Cl)=C(Cl)C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O7S

>  <Major_Isotope_Mass>
714.884165

>  <ALogP>
3.6057

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03883

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2)=CC(Cl)=C(Cl)C1O

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

>  <Precursor_InChIKey>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 8.6602 5.4999 0.0 0
M  V30 10 Br 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Br 5.1961 2.5 0.0 0
M  V30 14 C 9.5262 5.9999 0.0 0
M  V30 15 C 7.7942 5.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 9.5262 6.9999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 8.6602 7.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 2 8 11
M  V30 37 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\NB@Dn`RFagod\PLQ`HdqCLSHhhheDeCdhliildhiYpiDUMUUTDEDsUSTr@@@ !B_`CW?Hc|u{u~@Hb}_`CW@m\Bb@JH@h`Bu{u~@Hb}u?sW@hc|_c}~@Hb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03884

>  <Molecule Name 2>
BTM03884

>  <InChI>
InChI=1S/C22H24Br3N3O7S/c23-12-8-13(24)20(18(25)19(12)35-11-4-2-1-3-5-11)36-10-15(21(32)27-9-17(30)31)28-16(29)7-6-14(26)22(33)34/h1-5,8,12,14-15,20H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
OKTPPVIKVIDNRB-UHFFFAOYSA-N

>  <SMILES>
BrC1C(OC2=CC=CC=C2)=C(Br)C(C(Br)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H24Br3N3O7S

>  <Major_Isotope_Mass>
710.888507

>  <ALogP>
1.3548

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03884

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVZAPPGLBLTACB-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC=CC=C2)C(Br)=CC(Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H7Br3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H

>  <Precursor_InChIKey>
TVZAPPGLBLTACB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.8047

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 5.1961 -1.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 O 6.0621 0.9999 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=2
M  V30 11 C 6.0621 -3.0 0.0 0
M  V30 12 C 6.9282 -1.5 0.0 0
M  V30 13 O 7.7942 0.0 0.0 0
M  V30 14 N 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 5.1961 -3.5 0.0 0
M  V30 17 O 6.9282 -3.5 0.0 0
M  V30 18 O 7.7942 -2.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 10 6
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 9 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`J@KXx[pXir@HrQQIQJYQQFBuUUUUSSTIH@ !Bu?q~O}^}_`BH_]\BbOsW@gx?uwu~@Gx@u{vH_Wx?u?sW?Hc|_c|

>  <Molecule Name>
BTM03885

>  <Molecule Name 2>
BTM03885

>  <InChI>
InChI=1S/C10H17NO8S/c11-3(8(15)16)1-2-20-10-6(14)4(12)5(13)7(19-10)9(17)18/h3-7,10,12-14H,1-2,11H2,(H,15,16)(H,17,18)/t3-,4?,5?,6?,7?,10?/m0/s1

>  <InChiKey>
VMYARRMIZPHPLO-JWZGEMOWSA-N

>  <SMILES>
C(=O)([C@@H](N)CCSC1C(C(O)C(C(O1)C(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H17NO8S

>  <Major_Isotope_Mass>
311.067488

>  <ALogP>
-2.7835

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03885

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_SMILE>
C(=O)([C@@H](N)CCS)O

>  <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

>  <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_Major_Isotope_Mass>
135.0353

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0 CFG=2
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 N 11.2583 1.0 0.0 0
M  V30 14 C 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 O 12.9903 0.0 0.0 0
M  V30 19 O 12.1243 -1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 9 6
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13 CFG=3
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{HI@FZLMShi[u^pAD@cIDdhdhhimLbhiYUUTuMMTuM@R@@ !BupJH@m]}bGwW@h`B_c?W_Xa}uwvH_Wx?upI~Ox`B_c?W_Wx@bGvH_X`BbOq~Owx@bGu~Oxc|

>  <Molecule Name>
BTM03886

>  <Molecule Name 2>
BTM03886

>  <InChI>
InChI=1S/C14H24N4O8S2/c15-7(13(23)24)1-2-10(19)18-9(12(22)17-5-11(20)21)6-28-27-4-3-8(16)14(25)26/h7-9H,1-6,15-16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/t7?,8-,9?/m0/s1

>  <InChiKey>
DZTIBCUOQYEROY-MGURRDGZSA-N

>  <SMILES>
C(=O)([C@@H](N)CCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24N4O8S2

>  <Major_Isotope_Mass>
440.103556

>  <ALogP>
-3.4987

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03886

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_SMILE>
C(=O)([C@@H](N)CCS)O

>  <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

>  <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_Major_Isotope_Mass>
135.0353

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 4 3
M  V30 4 1 4 5 CFG=1
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcuL`Byet@aIV{VjijZLP@ !BuwwW?M]}_c?W?Gx@uwwW@m]}_c?W@`

>  <Molecule Name>
BTM03887

>  <Molecule Name 2>
BTM03887

>  <InChI>
InChI=1S/C6H12N2O3S/c7-4(1-2-12)6(11)8-3-5(9)10/h4,12H,1-3,7H2,(H,8,11)(H,9,10)/t4-/m0/s1

>  <InChiKey>
WKUCPJWWJVSUIV-BYPYZUCNSA-N

>  <SMILES>
C(=O)([C@@H](N)CCS)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12N2O3S

>  <Major_Isotope_Mass>
192.056863

>  <ALogP>
-1.7488

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03887

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_SMILE>
C(=O)([C@@H](N)CCS)O

>  <Precursor_InChI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

>  <Precursor_InChIKey>
FFFHZYDWPBMWHY-VKHMYHEASA-N

>  <Precursor_Major_Isotope_Mass>
135.0353

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 C 8.6602 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 9.5262 0.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 9.5262 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 Cl 6.9282 5.4999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 5.1961 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -0.4999 0.0 0
M  V30 25 C 6.9282 -1.5 0.0 0
M  V30 26 O 5.1961 -1.4999 0.0 0
M  V30 27 N 4.3301 0.0 0.0 0
M  V30 28 O 6.0621 -1.9999 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 3.4641 -0.4999 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 8.6602 -3.5 0.0 0
M  V30 34 O 1.732 -0.4999 0.0 0
M  V30 35 O 2.598 1.0 0.0 0
M  V30 36 N 9.5262 -3.0 0.0 0
M  V30 37 C 8.6602 -4.5 0.0 0
M  V30 38 O 7.7942 -5.0 0.0 0
M  V30 39 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHbrH|BHh`jHrJJJJJUQPqHzIQSYIQRsbPIJ@h`JHbjifjfi`@@@ !BupKW_Wx@upI~Ox`BupKWoWx@u{vHo]\BupI~Ox`B_c?WoXb}bKvHoX`BbKu~@Hc|upJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03888

>  <Molecule Name 2>
BTM03888

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-8(24)18(28)15(17(7)27)16-19(29)9(25)4-10(26)20(16)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
KZACPEBMIZRPAP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.182

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03888

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPOPEORRMSDUIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

>  <Precursor_InChIKey>
JPOPEORRMSDUIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 Cl 8.6602 2.4999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 5.1961 4.5 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHbrH|bHhcHHrJJJJJUQPsEJIQSYIQRsbPIJ@h`JHbjifjfi`@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}u{vH_Wx@bKu~Oxc|b@JHoX`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03889

>  <Molecule Name 2>
BTM03889

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-7-3-8(24)18(27)15(17(7)26)16-19(28)9(25)4-12(20(16)29)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
IRRRZOPXPRXANP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.182

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03889

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JPOPEORRMSDUIP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

>  <Precursor_InChIKey>
JPOPEORRMSDUIP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVkNrJZIQSIZEIIIIIIBTuUUUMUUMUTBCX !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM03890

>  <Molecule Name 2>
BTM03890

>  <InChI>
InChI=1S/C22H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h7-8,17-20,22,24-26H,2-6,9-15H2,1H3,(H,27,28)/b8-7+

>  <InChiKey>
DASNINNCIKINQV-BQYQJAHWSA-N

>  <SMILES>
O(C(=O)CCCCCCC/C=C/CCCCCC)C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O8

>  <Major_Isotope_Mass>
430.256668

>  <ALogP>
-3.5689

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03890

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SECPZKHBENQXJG-BQYQJAHWSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCC/C=C/CCCCCC

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

>  <Precursor_InChIKey>
SECPZKHBENQXJG-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffua`@B@PqIm[UUUUVjZjjZj`P]@ !B_`BH@m\BuwwW@gx@uwwW@m]}upKW_]\BuwwW?M]}upKW_]_|uwwW@m]}

>  <Molecule Name>
BTM03891

>  <Molecule Name 2>
BTM03891

>  <InChI>
InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/b8-7+

>  <InChiKey>
YWPIANMBCWTPEE-BQYQJAHWSA-N

>  <SMILES>
C(=O)(CCCCCCC/C=C/CCCCCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO3

>  <Major_Isotope_Mass>
311.246044

>  <ALogP>
-2.6033

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03891

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SECPZKHBENQXJG-BQYQJAHWSA-N

>  <Precursor_SMILE>
OC(=O)CCCCCCC/C=C/CCCCCC

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+

>  <Precursor_InChIKey>
SECPZKHBENQXJG-BQYQJAHWSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -7.7942 -1.9999 0.0 0
M  V30 24 C -6.9282 -3.4999 0.0 0
M  V30 25 C -7.7942 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Ap@@HIrVkIMrsZ}kljITT}FuUUU@A@A@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?wo_z@epKw@oz@upK~@E]}upKW@e]}

>  <Molecule Name>
BTM03892

>  <Molecule Name 2>
BTM03892

>  <InChI>
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-16,18-21H,(H,22,23)

>  <InChiKey>
RFZQPUBFBMWPMZ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O7

>  <Major_Isotope_Mass>
346.105253

>  <ALogP>
1.4062

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03892

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

>  <Precursor_InChIKey>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 C -6.4951 -2.9999 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 C -6.4951 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 10 11
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@R@HHpP@QddatRVTRTe^BmP@P@@@@ !BMH^KA?A|M{pH_]A|_g}Ho]B}_g?po[y?|Kspo_B}|Kp

>  <Molecule Name>
BTM03893

>  <Molecule Name 2>
BTM03893

>  <InChI>
InChI=1S/C12H10O4S/c13-17(14,15)16-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)

>  <InChiKey>
JATOIOIIXORRLF-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1)C2=CC=CC=C2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H10O4S

>  <Major_Isotope_Mass>
250.02998

>  <ALogP>
2.8156

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03893

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H

>  <Precursor_InChIKey>
YXVFYQXJAXKLAK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 6.4951 4.5 0.0 0
M  V30 12 C 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 6.4951 6.0 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 Cl 6.4951 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 N 10.3923 -2.25 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 12.9903 -5.25 0.0 0
M  V30 32 O 10.3923 -5.25 0.0 0
M  V30 33 N 3.8971 -4.5 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDBKHaJHrJJJJJGQKIPjJ[IJJV\R^QPEDAPQULuTuL@@@ !B@GxBb@KW@Gy}bGwW@G{|b@KW@h`?_`A~@Gz}bKvH?H`?_c}~@Gz}bOrHOw{|bKvH@Gz}bOrH?H`@_`A~oXc|u?rHoX`@_`

>  <Molecule Name>
BTM03894

>  <Molecule Name 2>
BTM03894

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(24)11(7-10)19-16(5-3-13(25)20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
PQXQZCVPHGCYRV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03894

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 9.5262 2.9999 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 Cl 9.5262 6.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHa`HDbKHaJHrJJJJJJqKIPjJ[IJJV\R^QPEDAPQULuTuL@@@ !B_`CW@h`B_`CW_Xa}_`CW?H`Bu?q~Oxc|_`CWo]^}bGu~Owx?b@I~Oxa}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03895

>  <Molecule Name 2>
BTM03895

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(24)11(7-10)19-13(25)3-5-16(20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GVXYGAOZGZPDFB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03895

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 6.4951 6.0 0.0 0
M  V30 10 C 5.1961 3.75 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 5.1961 6.75 0.0 0
M  V30 13 C 5.1961 2.2499 0.0 0
M  V30 14 C 3.8971 4.4999 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 Cl 6.4951 1.5 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 2.598 3.7499 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 2.598 2.2499 0.0 0
M  V30 24 Cl 1.299 4.4999 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.5 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GJ`Ragod\PH``Htb@hcjHrJJIJYJJZIJYJZiJJVLBIMPPQTEPSDuTuL@@@ !Bu{u~O}_|bKwW_]]}bOsW@gx?bKwWo]]}bKvH?Gx?u?q~Owx?bKwWoXb}bKvHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03896

>  <Molecule Name 2>
BTM03896

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-12(24)11(7-10)19-13(25)3-4-14(26)20(19)36-9-16(21(33)28-8-18(31)32)29-17(30)6-5-15(27)22(34)35/h1-4,7,15-16H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GFPQMGFSEDHFSK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03896

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbCH`HHrJJJJJNKKIQJJ[IJJV\RN^PEDA@UULuTuL@@@ !B@ha}b@A~@h`?_`KW@hb}b@A~_Xb}upJHOwx?_kwWo]\?_kwWOw{|u{wW@Gz}u?sWOwxBu{wWo]\?_c}~?M^}bKwW?M\?_`

>  <Molecule Name>
BTM03897

>  <Molecule Name 2>
BTM03897

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-2-1-10(7-11(12)19-13(24)3-4-14(25)20(19)26)36-9-16(21(33)28-8-18(31)32)29-17(30)6-5-15(27)22(34)35/h1-4,7,15-16H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KPHIYWBJHCQEJF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03897

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.7499 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 12.9903 -2.25 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 14.2894 -2.9999 0.0 0
M  V30 32 O 11.6913 -3.0 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbC@bJHrJJJJJNIIHqJJ[IJJV\RNAPEDAAEULuTuL@@@ !BupKW_Wx@upI~Oxc|u?sWoWx@uwvHo]\B_c}~O}^}bKvHo]\Bu{u~@M\Bb@KW@gx@u{u~@M\Bu?sWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03898

>  <Molecule Name 2>
BTM03898

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-5-16(11(7-10)19-12(24)2-3-13(25)20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
XDSIKHHKBOHJIJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03898

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 6.0621 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 4.3301 6.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 2 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHLbGHcpHbbLbbbTVbbtvJbTTvRTTlXdlB``XjjjjfZjZfD@@ !Bu{u~O}_|bKwWo]^}b@I~O}_|_`BH_]^}bGwWoX`B_c}~Oxb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03899

>  <Molecule Name 2>
BTM03899

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-9-1-2-11(24)10(5-9)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-15,19H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YHKZBEFKTYHAGP-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=CC(=C2)Cl)Cl)C(C(=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03899

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
GXNNLIMMEXHBKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.4999 0.0 0
M  V30 2 C 6.0621 -2.0 0.0 0
M  V30 3 C 5.1961 -1.4999 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 -2.0 0.0 0
M  V30 7 C 5.1961 -3.4999 0.0 0
M  V30 8 C 6.9282 -3.4999 0.0 0
M  V30 9 O 4.3301 -3.0 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 5.1961 -4.5 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 6.9282 -4.4999 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 6.0621 -5.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 O 6.0621 -6.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 13 16
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@BAMDbfikgo`\bbbfbTtQRQRbTTrbXDL|brVNZdJH@BJjjijB@@@ !B_`CW?Hc|u{u~@Gx@bKvH?M_|bOq~Oxc|o`BWOXb}E?sw?Hc|}suW_C_]@[~W?M\}ohBwo_{_e?qW?Da}uswWOP

>  <Molecule Name>
BTM03900

>  <Molecule Name 2>
BTM03900

>  <InChI>
InChI=1S/C21H18O12/c22-8-5-10(23)12-11(6-8)32-18(15(26)13(12)24)7-1-3-9(4-2-7)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

>  <InChiKey>
YRNXBNAIKIZMCK-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
0.9209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03900

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 3.0 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 C -0.866 -3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 4.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 33 O -1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 7 10
M  V30 34 1 14 19
M  V30 35 1 22 27
M  V30 36 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@BICGBamkgo`\bbbbTRbfbJbRTrLVXdlRjVzNZdJbJ@jBjFjH@@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}o`BWOXb}_c|w@ky?ewsw_Ha|BCuWo]^}CsvH_Gx?oc}Wo@

>  <Molecule Name>
BTM03901

>  <Molecule Name 2>
BTM03901

>  <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)

>  <InChiKey>
FNTJVYCFNVUBOL-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C=C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
0.9209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03901

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 8.6602 1.4999 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 13 16
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@BAMDjfikgo`\bbbfbTtQRVRfTTrbXDL|brVNZdJH@BJjjijB@@@ !B_`CW@h`Buwu~@Gx@bKvH@m_|b@I~Ox`Bo`BWoXb}E?sw?Hc|C{vHoU]||Oq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM03902

>  <Molecule Name 2>
BTM03902

>  <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(23)5-9(6-11(12)32-18)31-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

>  <InChiKey>
HKMMHEQNCQNUNN-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)OC(=C1O)C4=CC=C(C=C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
0.9209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03902

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -1.4999 0.0 0
M  V30 2 C 0.866 -1.9999 0.0 0
M  V30 3 C 0.866 -2.9999 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 O 0.0 -3.4999 0.0 0
M  V30 6 C 1.732 -3.4999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -4.4999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 0.866 -4.9999 0.0 0
M  V30 15 C 2.598 -5.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 0.866 0.9999 0.0 0
M  V30 18 C 0.866 -5.9999 0.0 0
M  V30 19 C 2.598 -5.9999 0.0 0
M  V30 20 O 4.3301 0.0 0.0 0
M  V30 21 O 0.0 1.4999 0.0 0
M  V30 22 C 1.732 1.5 0.0 0
M  V30 23 C 1.732 -6.4999 0.0 0
M  V30 24 C 0.0 2.4999 0.0 0
M  V30 25 O 2.598 1.0 0.0 0
M  V30 26 C 1.732 2.5 0.0 0
M  V30 27 O 1.732 -7.4999 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 30 O 2.598 3.0 0.0 0
M  V30 31 O -1.732 2.4999 0.0 0
M  V30 32 O -0.866 3.9999 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 13 16
M  V30 35 1 19 23
M  V30 36 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@BAMLbaekgo`\bbbfbTtRrRbJbTvbXDL|RZfNZdJH@`jJjijB@@@ !B_`CW@h`Buwu~@Gx@bGvH@m_|b@I~Ox`Bo`BWoXa}bGtW?O_|bOsp?G{_C{vHo]]}|GuW_Hc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM03903

>  <Molecule Name 2>
BTM03903

>  <InChI>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)18-15(26)13(24)12-10(31-18)5-9(23)6-11(12)32-21-17(28)14(25)16(27)19(33-21)20(29)30/h1-6,14,16-17,19,21-23,25-28H,(H,29,30)

>  <InChiKey>
AESGYRCGOWUBNU-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)OC(=C1O)C4=CC=C(C=C4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
0.9209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03903

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -0.866 -2.9999 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 C -4.3301 1.0 0.0 0
M  V30 21 C -5.1961 -0.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 25 O -6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 1 10 12
M  V30 26 1 15 16
M  V30 27 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AJ@HHpQQhiF@HrRPzIJIKQIPiZVg^[uZ`BJfX@H`@@ !BmGos^}_|bOsW_]_|_c?W_]]}u?q~Owx?uwwW_Wx?u?q~O}]}o`BWoQ_|}?pOoU]|

>  <Molecule Name>
BTM03904

>  <Molecule Name 2>
BTM03904

>  <InChI>
InChI=1S/C15H10O9S/c16-8-3-1-7(2-4-8)15-14(19)13(18)12-10(17)5-9(6-11(12)23-15)24-25(20,21)22/h1-6,16-17,19H,(H,20,21,22)

>  <InChiKey>
XWYRTWOPMFPHKO-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)OS(O)(=O)=O)OC(=C1O)C3=CC=C(C=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O9S

>  <Major_Isotope_Mass>
366.004553

>  <ALogP>
2.3303

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03904

>  <Aromatic OH-glucuronidation>
7-OH-Sulfation of a flavonol

>  <Reaction>
BTMR1230

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

>  <Precursor_InChIKey>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0
M  V30 25 C 5.1961 -1.4999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 4.3301 -2.9999 0.0 0
M  V30 28 C 3.4641 -3.4999 0.0 0
M  V30 29 C 3.4641 -4.4999 0.0 0
M  V30 30 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgo@H@@HIrVkNrJZIQSIZEIIIIIIBTuUUUMUUMUTBCT !BoX`?_`JH@Gz}RGpHOwxBB@A~oTa}b@KW@ha}upA~@m\@_`KW@GxBupA~@m\@_orH@G{|b@A~?H`@_`

>  <Molecule Name>
BTM03905

>  <Molecule Name 2>
BTM03905

>  <InChI>
InChI=1S/C22H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(23)29-22-19(26)17(24)18(25)20(30-22)21(27)28/h7-8,17-20,22,24-26H,2-6,9-15H2,1H3,(H,27,28)/b8-7-

>  <InChiKey>
DASNINNCIKINQV-FPLPWBNLSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H38O8

>  <Major_Isotope_Mass>
430.256668

>  <ALogP>
-3.5689

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03905

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SECPZKHBENQXJG-FPLPWBNLSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

>  <Precursor_InChIKey>
SECPZKHBENQXJG-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C 4.3301 -2.9999 0.0 0
M  V30 20 C 3.4641 -3.4999 0.0 0
M  V30 21 C 3.4641 -4.4999 0.0 0
M  V30 22 C 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffua`@B@PqIm[UUUUVjZjjZj`P\` !B_c?W_Xa}b@JH_Wx?bOrH_Xc|bGvH@ha}bOrH_X`B_`BH?Gx@bOq~@H`B

>  <Molecule Name>
BTM03906

>  <Molecule Name 2>
BTM03906

>  <InChI>
InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/b8-7-

>  <InChiKey>
YWPIANMBCWTPEE-FPLPWBNLSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H33NO3

>  <Major_Isotope_Mass>
311.246044

>  <ALogP>
-2.6033

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03906

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SECPZKHBENQXJG-FPLPWBNLSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

>  <Precursor_InChIKey>
SECPZKHBENQXJG-FPLPWBNLSA-N

>  <Precursor_Major_Isotope_Mass>
254.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -10.3923 -0.7499 0.0 0
M  V30 23 C -10.3923 -2.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 25 C -11.6913 -2.9999 0.0 0
M  V30 26 C -10.3923 -5.2499 0.0 0
M  V30 27 C -11.6913 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 2 22 23
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAp@@HIrVkIMrsZ}kZvheQSUlumUUUP@@@A@@@@ !BbOq~@Hb}_c}H@`a}?`@HoWx?R@JH?Hb}bKu~Ox`BbKvHoXc|_c~HoXb}_c}H?Db}bKvH?@

>  <Molecule Name>
BTM03907

>  <Molecule Name 2>
BTM03907

>  <InChI>
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15-18,20-23H,(H,24,25)

>  <InChiKey>
UAWKRDAVDQJZNF-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=CC=C3C(=C2C=C1)C=CC=C3)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O7

>  <Major_Isotope_Mass>
370.105253

>  <ALogP>
1.7046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03907

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPWLZGITFNGGKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=CC=C3C(=C2C=C1)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H

>  <Precursor_InChIKey>
YPWLZGITFNGGKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 5.9999 0.0 0
M  V30 2 C 3.8971 4.4999 0.0 0
M  V30 3 C 5.1961 3.75 0.0 0
M  V30 4 C 2.598 3.7499 0.0 0
M  V30 5 C 6.4951 4.5 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 Cl 1.299 4.5 0.0 0
M  V30 8 C 2.598 2.2499 0.0 0
M  V30 9 C 6.4951 6.0 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 Cl 6.4951 1.5 0.0 0
M  V30 12 C 3.8971 1.4999 0.0 0
M  V30 13 Cl 5.1961 6.75 0.0 0
M  V30 14 C 7.7942 6.75 0.0 0
M  V30 15 S 7.7942 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 12
M  V30 37 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHTbCHapHrJJJJJFJUEQJJ[IJJV\Z^APQ@QDEULuTuL@@@ !BupKW_Wx@_c?W?H`BupJHo]^}u{u~@H`B_c?W@gx?uwwWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03908

>  <Molecule Name 2>
BTM03908

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-2-1-3-15(18(10)19-11(24)4-5-12(25)20(19)26)36-9-14(21(33)28-8-17(31)32)29-16(30)7-6-13(27)22(34)35/h1-5,13-14H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
HAXVYBNSCQISBK-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03908

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 8.6602 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 C 9.5262 2.9999 0.0 0
M  V30 10 C 8.6602 1.4999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 6.0621 3.0 0.0 0
M  V30 13 Cl 9.5262 3.9999 0.0 0
M  V30 14 C 10.3923 2.4999 0.0 0
M  V30 15 Cl 7.7942 0.9999 0.0 0
M  V30 16 C 9.2762 0.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 10.3923 1.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.2284 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 12
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHTBCHarHrJJJJJFJHgQJJ[IJJV\Z^QPQ@QDQULuTuL@@@ !BbKvH?Gx?_`BHo]^}bKwW@h`BbOq~O}^}_`BHoWx@bKvH@h`BbKu~@Hc|upJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM03909

>  <Molecule Name 2>
BTM03909

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-2-1-3-11(24)18(10)19-15(6-4-12(25)20(19)26)36-9-14(21(33)28-8-17(31)32)29-16(30)7-5-13(27)22(34)35/h1-4,6,13-14H,5,7-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
COXIXDRUAFOPBN-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03909

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 Cl 6.9282 5.4999 0.0 0
M  V30 12 C 6.0621 4.0 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 9.5262 2.9999 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 Cl 7.7942 5.9999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 10.3923 5.4999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 12
M  V30 37 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHa`HTbKHcrHrJJJJJKQPxsJJ[IJJV\ZAIPQ@QQDULuTuL@@@ !B_`CW@h`Bu{u~@Hb}_`A~O}_|upJH@h`BbKwWoWx@u{vHo]_|b@I~Oxb}u{vHoWx?bOq~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM03910

>  <Molecule Name 2>
BTM03910

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-2-1-3-11(24)18(10)19-12(25)4-6-15(20(19)26)36-9-14(21(33)28-8-17(31)32)29-16(30)7-5-13(27)22(34)35/h1-4,6,13-14H,5,7-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
FGHSBDGXZZHJNC-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03910

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 5.1961 1.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 C 4.3301 4.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 2.598 2.9999 0.0 0
M  V30 14 Cl 3.4641 4.5 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 4.3301 1.0 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 Cl 2.598 4.0 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 5.1961 -1.4999 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 1.732 1.4999 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 2 18 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GF`Zagod\PH``Hlb@haJHrJJIJYQJJJYSFXiJJVLRY]PPTPUQDpuTuL@@@ !Bu{u~O}_|bKwW_]]}bOq~O}\BbKvHo]^}u{vH?Gx?bOq~O}_|_c~Ho]^}bKwWoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM03911

>  <Molecule Name 2>
BTM03911

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-2-1-3-11(24)18(10)19-12(25)4-5-13(26)20(19)36-9-15(21(33)28-8-17(31)32)29-16(30)7-6-14(27)22(34)35/h1-5,14-15H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
QUHHRVPVFKFPLC-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03911

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 Cl 6.0621 5.9999 0.0 0
M  V30 9 C 4.3301 5.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHcbHtbKHcpHbbLbbbTTlTtrJbTTvRTTlXD\B`HajjjjfZjZfD@@ !B_c?W_Xb}_c?W@gx?u{vHo]^}_`A~O}_|b@KW?M^}_`A~@M\Bu{wW@gx?u{vHo]^}_c?W@gx?u{wWo]\Bu?q~Owx@u{u~O}\B

>  <Molecule Name>
BTM03912

>  <Molecule Name 2>
BTM03912

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-9-2-1-3-10(24)17(9)18-19(26)11(25)6-14(20(18)27)37-8-13(21(34)29-7-16(32)33)30-15(31)5-4-12(28)22(35)36/h1-3,6,12-14,19H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZIXUMKIASMCTEC-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03912

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=CC=C2Cl)Cl)Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-2-1-3-7(14)10(6)11-8(15)4-5-9(16)12(11)17/h1-5H

>  <Precursor_InChIKey>
QQFGAXUIQVKBKU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.9185 3.0 0.0 0
M  V30 2 C 19.0525 2.4999 0.0 0
M  V30 3 O 18.1865 2.9999 0.0 0
M  V30 4 C 19.0525 1.5 0.0 0
M  V30 5 O 18.1865 0.9999 0.0 0
M  V30 6 C 19.9185 1.0 0.0 0
M  V30 7 C 18.1865 0.0 0.0 0
M  V30 8 O 20.7846 1.5 0.0 0
M  V30 9 C 19.9185 0.0 0.0 0
M  V30 10 O 17.3205 -0.5 0.0 0
M  V30 11 C 19.0525 -0.5 0.0 0
M  V30 12 O 20.7846 -0.4999 0.0 0
M  V30 13 C 16.4544 0.0 0.0 0
M  V30 14 O 19.0525 -1.4999 0.0 0
M  V30 15 O 16.4544 1.0 0.0 0
M  V30 16 C 15.5884 -0.5 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.5 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 12.9903 -2.0 0.0 0
M  V30 23 C 12.9903 -3.0 0.0 0
M  V30 24 C 12.1243 -3.5 0.0 0
M  V30 25 C 12.1243 -4.5 0.0 0
M  V30 26 C 11.2583 -4.9999 0.0 0
M  V30 27 C 10.3923 -4.4999 0.0 0
M  V30 28 C 9.5262 -4.9999 0.0 0
M  V30 29 C 8.6602 -4.4999 0.0 0
M  V30 30 C 8.6602 -3.4999 0.0 0
M  V30 31 C 7.7942 -2.9999 0.0 0
M  V30 32 C 7.7942 -1.9999 0.0 0
M  V30 33 C 8.6602 -1.4999 0.0 0
M  V30 34 C 8.6602 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKGLbfbTTrVaRRRRRRRRPbcUUUTuSSSSSTAPduHsloH !BR@KH_[y@e?sH@gx@rGt~`I_|r@IH@e\}odA~Wy_|UsvW?E\}epI~PI_|_dAH@gy@e?qWOY_|Usu~Wu\}_e?HoWy_

>  <Molecule Name>
BTM03913

>  <Molecule Name 2>
BTM03913

>  <InChI>
InChI=1S/C26H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h3-4,6-7,9-10,12-13,15-16,21-24,26,28-30H,2,5,8,11,14,17-19H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <InChiKey>
QXCTXWJHNIMANC-JLNKQSITSA-N

>  <SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H38O8

>  <Major_Isotope_Mass>
478.256668

>  <ALogP>
0.3123

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03913

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAZBEHYOTPTENJ-JLNKQSITSA-N

>  <Precursor_SMILE>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <Precursor_InChIKey>
JAZBEHYOTPTENJ-JLNKQSITSA-N

>  <Precursor_Major_Isotope_Mass>
302.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -11.25 0.0 0
M  V30 2 C 12.9903 -9.75 0.0 0
M  V30 3 O 11.6913 -9.0 0.0 0
M  V30 4 C 14.2894 -9.0 0.0 0
M  V30 5 N 14.2894 -7.5 0.0 0
M  V30 6 C 15.5884 -6.75 0.0 0
M  V30 7 O 16.8874 -7.5 0.0 0
M  V30 8 C 15.5884 -5.25 0.0 0
M  V30 9 C 16.8874 -4.5 0.0 0
M  V30 10 C 16.8874 -2.9999 0.0 0
M  V30 11 C 18.1865 -2.2499 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 16.8874 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 14.2894 1.5 0.0 0
M  V30 17 C 12.9903 2.25 0.0 0
M  V30 18 C 12.9903 3.75 0.0 0
M  V30 19 C 14.2894 4.5 0.0 0
M  V30 20 C 14.2894 6.0 0.0 0
M  V30 21 C 15.5884 6.75 0.0 0
M  V30 22 C 16.8874 5.9999 0.0 0
M  V30 23 C 18.1865 6.7499 0.0 0
M  V30 24 C 19.4855 5.9999 0.0 0
M  V30 25 C 19.4855 4.4999 0.0 0
M  V30 26 C 20.7846 3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesa`@B@PqIm[UUUUUUjfjZZZZZAQSYByVh !B@m\@_kwWOwz}upKWOwz}us}~o]\?_kvHOwz}b@JHoX`?_kwWOwz}upKWo]_|upA~@m\

>  <Molecule Name>
BTM03914

>  <Molecule Name 2>
BTM03914

>  <InChI>
InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <InChiKey>
WBVWXRNMLDRYKD-JLNKQSITSA-N

>  <SMILES>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H33NO3

>  <Major_Isotope_Mass>
359.246044

>  <ALogP>
1.2779

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03914

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAZBEHYOTPTENJ-JLNKQSITSA-N

>  <Precursor_SMILE>
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-

>  <Precursor_InChIKey>
JAZBEHYOTPTENJ-JLNKQSITSA-N

>  <Precursor_Major_Isotope_Mass>
302.2245

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 C -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 O -0.866 1.0 0.0 0
M  V30 14 O -4.3301 0.0 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -5.1961 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 22 O -6.0621 1.0 0.0 0
M  V30 23 O -6.9282 -0.4999 0.0 0
M  V30 24 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAh@@HDhu`ejwjS\kJ}lvsrT\m@DUUUTtP@@ !B_c~HoS\}uwq~os\}MswW_Gz?_c|wOS\}?g?W?C^}_`Bw?Wx?upHw?@b}M{wWoP

>  <Molecule Name>
BTM03915

>  <Molecule Name 2>
BTM03915

>  <InChI>
InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(6(4)15)23-13-9(18)7(16)8(17)10(24-13)12(21)22/h1-2,7-10,13-18H,(H,19,20)(H,21,22)

>  <InChiKey>
WGYCQDRFPFTOJY-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C1=CC(=C(C(=C1)O)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O11

>  <Major_Isotope_Mass>
346.053611

>  <ALogP>
-1.1607

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03915

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC(=C(C(=C1)O)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0215

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.9282 -0.4999 0.0 0
M  V30 2 C -6.0621 0.0 0.0 0
M  V30 3 O -6.0621 1.0 0.0 0
M  V30 4 C -5.1961 -0.4999 0.0 0
M  V30 5 C -4.3301 0.0 0.0 0
M  V30 6 C -5.1961 -1.4999 0.0 0
M  V30 7 C -3.4641 -0.4999 0.0 0
M  V30 8 C -4.3301 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -3.4641 -1.4999 0.0 0
M  V30 11 O -4.3301 -2.9999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAh@@HDkU`ejwjS\kOllvsrT\m@DUUUTtP@@ !B_e}WO\b}_m}H@lb}rKu~Wt`BR@KHoT`Bo`CHOTc|_e~H?Gy@rCuHOU\BR@KH?@

>  <Molecule Name>
BTM03916

>  <Molecule Name 2>
BTM03916

>  <InChI>
InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13-18H,(H,19,20)(H,21,22)

>  <InChiKey>
DSZHBCQGMXJFGB-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C1=CC(=C(C(=C1)O)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O11

>  <Major_Isotope_Mass>
346.053611

>  <ALogP>
-1.1607

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03916

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC(=C(C(=C1)O)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0215

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 1.5 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 1.732 2.4999 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 2.598 2.9999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 O 2.598 3.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O 4.3301 2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 11 16
M  V30 25 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAh@@HxYp\ejwjSKLjsK_rkudmPTETUTtP@@ !B_hAW?H`BusuHoWx@?k}W@h`Bb@KWoWz@MwuHoWx@_hA~wu\BupJH@hb}u{uWoP

>  <Molecule Name>
BTM03917

>  <Molecule Name 2>
BTM03917

>  <InChI>
InChI=1S/C13H14O11/c14-4-1-3(2-5(15)6(4)16)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13-19H,(H,20,21)

>  <InChiKey>
BPMQPBILANRQCU-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=CC(=C(C(=C1)O)O)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O11

>  <Major_Isotope_Mass>
346.053611

>  <ALogP>
-1.1607

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03917

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC(=C(C(=C1)O)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0215

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 O -5.1961 -2.2499 0.0 0
M  V30 16 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@J@HHpPRg^@DYIH]EELUMFVhH`f@@@ !B|wbt^Hb}u{vH@gx@bGwW?Hc|_c~H@ha}b@I~@Hb}

>  <Molecule Name>
BTM03918

>  <Molecule Name 2>
BTM03918

>  <InChI>
InChI=1S/C7H6O8S/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H,12,13,14)

>  <InChiKey>
DMNOQQUULVKPTE-UHFFFAOYSA-N

>  <SMILES>
OC(=O)C1=CC(=C(C(=C1)O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6O8S

>  <Major_Isotope_Mass>
249.978338

>  <ALogP>
0.2487

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03918

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC(=C(C(=C1)O)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0215

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 O 7.7942 -5.25 0.0 0
M  V30 16 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`p@D@UhsoYEDhdeEEYVZ``ZJ@@@ !B_g?po[^}|GrwoGy?|Kvwo[^}_g?p_K]|_g}~_{^}

>  <Molecule Name>
BTM03919

>  <Molecule Name 2>
BTM03919

>  <InChI>
InChI=1S/C9H9NO6/c11-5-1-4(2-6(12)8(5)15)9(16)10-3-7(13)14/h1-2,11-12,15H,3H2,(H,10,16)(H,13,14)

>  <InChiKey>
CEPDUQPLHPYNQE-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(=C(C(=C1)O)O)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO6

>  <Major_Isotope_Mass>
227.042987

>  <ALogP>
-0.1951

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03919

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=CC(=C(C(=C1)O)O)O

>  <Precursor_InChI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

>  <Precursor_InChIKey>
LNTHITQWFMADLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.0215

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 2.9999 0.0 0
M  V30 2 C 15.5884 2.4999 0.0 0
M  V30 3 O 14.7224 3.0 0.0 0
M  V30 4 C 15.5884 1.4999 0.0 0
M  V30 5 O 14.7224 1.0 0.0 0
M  V30 6 C 16.4544 0.9999 0.0 0
M  V30 7 C 14.7224 0.0 0.0 0
M  V30 8 O 17.3205 1.4999 0.0 0
M  V30 9 C 16.4544 0.0 0.0 0
M  V30 10 O 13.8564 -0.5 0.0 0
M  V30 11 C 15.5884 -0.5 0.0 0
M  V30 12 O 17.3205 -0.5 0.0 0
M  V30 13 C 12.9903 0.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 O 12.9903 1.0 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 11.2583 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 11.2583 1.0 0.0 0
M  V30 20 C 9.5262 0.0 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 7.7942 0.9999 0.0 0
M  V30 25 C 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 4.3301 1.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.866 1.0 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKGLbfbTTrVaTVRbrTVR`bcUUUTuUUUUUT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}u?pwOWx@u?pwO]_|Msu~@M_|MswW?C\}_`CW?C\}u?pwOWx@

>  <Molecule Name>
BTM03920

>  <Molecule Name 2>
BTM03920

>  <InChI>
InChI=1S/C26H48O8/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h16-19,21-24,26,28-30H,6-15H2,1-5H3,(H,31,32)

>  <InChiKey>
DHMDRFRVCJIRLP-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H48O8

>  <Major_Isotope_Mass>
488.334918

>  <ALogP>
-0.3645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03920

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

>  <Precursor_InChIKey>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.4544 0.0 0.0 0
M  V30 2 C 15.5884 -0.5 0.0 0
M  V30 3 O 15.5884 -1.5 0.0 0
M  V30 4 C 14.7224 0.0 0.0 0
M  V30 5 N 13.8564 -0.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 O 12.9903 1.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -0.5 0.0 0
M  V30 11 C 11.2583 1.0 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.866 1.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesa`@B@PqIm[YugV]Yjfjjjjjj@@ !B_`BH?M_|uwwW@gx@uwwW?M]}_`CW@m]}upKW_Wx@upKW_]\Buwu~@M\BuwwW@m]}_`@

>  <Molecule Name>
BTM03921

>  <Molecule Name 2>
BTM03921

>  <InChI>
InChI=1S/C22H43NO3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-21(24)23-16-22(25)26/h17-20H,6-16H2,1-5H3,(H,23,24)(H,25,26)

>  <InChiKey>
RWNBADRDGRNGNC-UHFFFAOYSA-N

>  <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H43NO3

>  <Major_Isotope_Mass>
369.324294

>  <ALogP>
0.6011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03921

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)

>  <Precursor_InChIKey>
RLCKHJSFHOZMDR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
312.3028

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 6.0 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 10.3923 6.75 0.0 0
M  V30 6 C 12.9903 6.75 0.0 0
M  V30 7 C 12.9903 2.25 0.0 0
M  V30 8 C 14.2894 4.5 0.0 0
M  V30 9 Cl 12.9903 8.25 0.0 0
M  V30 10 C 14.2894 6.0 0.0 0
M  V30 11 C 14.2894 1.4999 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 Cl 15.5884 3.75 0.0 0
M  V30 14 Cl 15.5884 2.25 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 11.6913 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 12.9903 -2.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHbrH|BLhcHhhihhcEBlmDhildhiYqHEEADPEDEUSMUMS@@@@ !Bu?q~@M]}bOsW?Gx?u?q~@M]}uwvHo]^}u?q~Oxc|_c~HoXb}_c~H?Hb}_`BH?M_|bOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03922

>  <Molecule Name 2>
BTM03922

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(24)17(18-10(25)5-11(26)19(27)20(18)28)14(4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WYQYRAJBQAHULR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03922

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 5.4999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 Cl 8.6602 4.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHbrH|bD`cHhhihhcEBTeDhildhiYqHEEADPEDEUSMUMS@@@@ !B_c?WoXb}u?q~Oxc|_c?W_Xb}bKu~@Ha}_c~H@m_|b@I~@Hc|bKvH?Hb}_`BH?M_|bOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03923

>  <Molecule Name 2>
BTM03923

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(4-10(24)17(9)18-11(25)5-12(26)19(27)20(18)28)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NTJSBYHNUSWRQT-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03923

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Cl 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 8.6602 1.4999 0.0 0
M  V30 12 C 9.5262 2.9999 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 7.7942 0.9999 0.0 0
M  V30 15 C 9.5262 0.9999 0.0 0
M  V30 16 Cl 9.5262 3.9999 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 11.2583 0.9999 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbC@brH|bBhcHhhihhcEEbeLhildhiYqHDeADPEDQUSMUMS@@@@ !Bu?q~@M]}bOsW?Gx?upI~@M]}uwvHo]^}upI~Oxc|_c?W?Hb}u{u~O}_|_c?WoXb}u{u~O}\B_c?Wo]^}u?sW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM03924

>  <Molecule Name 2>
BTM03924

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(24)17(10(25)4-8)18-14(5-11(26)19(27)20(18)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XEERAMQKYRRZRU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03924

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 7.7942 5.9999 0.0 0
M  V30 12 C 6.0621 6.0 0.0 0
M  V30 13 Cl 8.6602 4.4999 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 Cl 5.1961 5.5 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 6.9282 7.4999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 6.9282 8.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDBCHarHBbFhcHhhihhehilXdiildhiYqIEeADPEQDUSMUMS@@@@ !Bb@JH_Wx@_c~H@m\Bb@JHoWx@_`CWoWx@b@JH@m_|_c?W?Hb}u{vH@gx?upJHo]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03925

>  <Molecule Name 2>
BTM03925

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(24)17(10(25)4-8)18-11(26)5-14(19(27)20(18)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VUIOLXJIMRVNKM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03925

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 Cl 4.3301 3.0 0.0 0
M  V30 19 C 3.4641 4.5 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 2.598 6.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Lad^e`XRZPH``HdbKHcrHbbIhcHhhheEDcEMLUDibdhiYpheUADTATQQMMUMS@@@@ !B_c?WoXb}u?q~Oxc|_c?Wo]]}bKvHoWx@bGwW?Gx?b@KW?H`Bu{u~@Gx@u?rH@m_|bOq~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03926

>  <Molecule Name 2>
BTM03926

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(24)17(10(25)4-8)18-11(26)5-12(27)20(19(18)28)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
FBIUZRBBJHMPLI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03926

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 5.1961 4.5 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 Cl 8.6602 4.5 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -0.4999 0.0 0
M  V30 18 Cl 7.7942 0.9999 0.0 0
M  V30 19 C 9.5262 0.9999 0.0 0
M  V30 20 Cl 9.5262 3.9999 0.0 0
M  V30 21 C 10.3923 2.4999 0.0 0
M  V30 22 C 6.9282 -1.5 0.0 0
M  V30 23 O 5.1961 -1.4999 0.0 0
M  V30 24 N 4.3301 0.0 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 Cl 11.2583 0.9999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 2 19 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@ONdVi`XRZPH``HXbGHbJHrbChcHhhheBheEELicLllhiYphTMADTPUQDpuUMS@@@@ !Bu{u~O}_|bKwW_Wx@uwvH?Gx?upJHo]]}bKwWoX`B_c?W?Gx?bOq~Oxb}u{vHoXb}_c~H?Gx?_c~HoXb}bOrH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03927

>  <Molecule Name 2>
BTM03927

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-3-9(24)17(10(25)4-8)18-11(26)5-12(27)19(28)20(18)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SDTKALGSKMZPRN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03927

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 Cl 6.0621 5.9999 0.0 0
M  V30 9 C 4.3301 5.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 6.0 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHcbHtbCHarHBBDh`jHrJJIQQFJFYKZIQSYIQRq`SrJ@bFjjjjifjfia@@@ !B_`CW?Hc|_`CW_Wx@u?rH@gx?upJH?Ha}uwu~@M^}_c?W?M_|uwwW_Wx?uwvH_]\Bb@I~Owx@uwwW_]\B_c?W_Xa}uwu~O}_|_`CW_P

>  <Molecule Name>
BTM03928

>  <Molecule Name 2>
BTM03928

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(24)14(9(25)4-7)15-16(26)18(28)19(29)20(17(15)27)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ZXWXXHGFLJEJJT-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(Cl)=C(C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03928

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbEHbrH|bH``jHrJJJZIRqSPiZIQSYIQRqbPIJBBbZjjjifjfia@@@ !B_`BH@m\BbGu~@Gx@uwvH?M\Bu?sW@gx?_`CWoXa}u{wW?Gx?u{wW_]_|u{u~@M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM03929

>  <Molecule Name 2>
BTM03929

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-9(25)17(27)18(28)15(7)16-8(24)4-10(26)20(19(16)29)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,8,11-12,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PMNLGGDBNUNKSR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C(C(=CC2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03929

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(Cl)=C(C=C1Cl)Cl)Cl)C2=C(C=C(C=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
OBIUJJSQKPGKME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0
M  V30 25 C -6.9282 1.5 0.0 0
M  V30 26 C -7.7942 0.0 0.0 0
M  V30 27 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 2 19 21
M  V30 29 2 22 23
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAp@@HIrVkYEMDhidmMDhmBdIRRu[M[UUUT@@@@P@@@ !B_`CW?Hc|bKu~`OC|upJH_Hb}_hC~@Hc|bOrHoWx@b@I~Ox`BbKu~@Hb}_c}H@db}bKvH@`

>  <Molecule Name>
BTM03930

>  <Molecule Name 2>
BTM03930

>  <InChI>
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15-18,20-23H,(H,24,25)

>  <InChiKey>
DMOPHHWWIFZMKU-UHFFFAOYSA-N

>  <SMILES>
C=12C(=CC=C3C1C=CC=C3)C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O7

>  <Major_Isotope_Mass>
370.105253

>  <ALogP>
1.7046

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03930

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GTBXZWADMKOZQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(=CC=C3C1C=CC=C3)C(O)=CC=C2

>  <Precursor_InChI>
InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H

>  <Precursor_InChIKey>
GTBXZWADMKOZQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 8.4999 0.0 0
M  V30 2 C 5.1961 7.4999 0.0 0
M  V30 3 C 4.3301 7.0 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 4.3301 6.0 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 5.1961 5.5 0.0 0
M  V30 8 O 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Br 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Br 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 7
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@Bah^Nio`\RPLSSDlqO@aKDrJIKIQQSPiZIQSYIQRraapJ@BfjjjjYjijXP@@ !BbKvH@gx?bGvH_Wx?bKvH@hb}_`A~Ox`BupJH@hb}_`BH?H`BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoXc|b@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03931

>  <Molecule Name 2>
BTM03931

>  <InChI>
InChI=1S/C22H23Br4N3O7S/c23-10-1-3-11(4-2-10)36-19-12(24)7-13(25)20(18(19)26)37-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,12,14-15,20H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ISODIGFLBVMBLM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(=CC1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=CC=C(C=C2)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Br4N3O7S

>  <Major_Isotope_Mass>
788.799019

>  <ALogP>
2.1032

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03931

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BWCNKMFFUGBFGB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C=C1Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Precursor_InChI>
InChI=1S/C12H6Br4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H

>  <Precursor_InChIKey>
BWCNKMFFUGBFGB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
481.7152

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -3.5 0.0 0
M  V30 2 C 6.0621 -3.0 0.0 0
M  V30 3 C 6.0621 -2.0 0.0 0
M  V30 4 C 5.1961 -3.4999 0.0 0
M  V30 5 Cl 6.9282 -1.5 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 Cl 5.1961 -4.4999 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 Cl 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 Cl 0.866 -1.9999 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 0.0 -1.4999 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C -0.866 -2.0 0.0 0
M  V30 23 O -0.866 0.9999 0.0 0
M  V30 24 C -1.732 -0.5 0.0 0
M  V30 25 C -0.866 -3.0 0.0 0
M  V30 26 C -1.732 -1.5 0.0 0
M  V30 27 O -2.598 0.0 0.0 0
M  V30 28 O 0.0 -3.5 0.0 0
M  V30 29 O -1.732 -3.5 0.0 0
M  V30 30 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 8 9
M  V30 31 1 14 16
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PNJ@Hlfemck`H`bHXbGH`JHrJJJXjIJKYQJJYQ\BV^]SPQA@DUUUTtD@@@ !BOwy}u{vH@m\?_orHOwz}bC}~_]^}bC}~Owy}u{vHoX`?_gwW@k___kwW_Xa}mpKWwwx?_`A~o]^}up

>  <Molecule Name>
BTM03932

>  <Molecule Name 2>
BTM03932

>  <InChI>
InChI=1S/C18H13Cl5O7/c19-7-1-5(2-8(20)11(7)23)6-3-9(21)15(10(22)4-6)29-18-14(26)12(24)13(25)16(30-18)17(27)28/h1-4,12-14,16,18,24-26H,(H,27,28)

>  <InChiKey>
PXSYLBVGZJQYQN-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(Cl)=C1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13Cl5O7

>  <Major_Isotope_Mass>
515.910391

>  <ALogP>
5.2378

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03932

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,18H

>  <Precursor_InChIKey>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -3.5 0.0 0
M  V30 2 C 6.0621 -3.0 0.0 0
M  V30 3 C 6.0621 -2.0 0.0 0
M  V30 4 C 5.1961 -3.4999 0.0 0
M  V30 5 Cl 6.9282 -1.5 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 Cl 5.1961 -4.4999 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 Cl 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 Cl 0.866 -1.9999 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 S 0.0 -0.5 0.0 0
M  V30 20 O -0.4999 0.366 0.0 0
M  V30 21 O 0.4999 -1.366 0.0 0
M  V30 22 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 8 9
M  V30 23 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@Q`HyKTDPRHYDNb@qBPcHhhibhdhmeIpUoPQA@DUK@@@ !BupKWoWx@_c?W?H`Bu?q~@M\Bu{u~@M\BupKW_Wx@_`CW@m^}mGos^}\B

>  <Molecule Name>
BTM03933

>  <Molecule Name 2>
BTM03933

>  <InChI>
InChI=1S/C12H5Cl5O4S/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(10(16)4-6)21-22(18,19)20/h1-4H,(H,18,19,20)

>  <InChiKey>
BODAAZKVZWIUAA-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(Cl)=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H5Cl5O4S

>  <Major_Isotope_Mass>
419.835118

>  <ALogP>
6.6472

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03933

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,18H

>  <Precursor_InChIKey>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 C 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.0621 4.0 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 O 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahXnio`\RPH`bHXbGH`HHrJJJXjIJKKJIQSYIQRs`RsrBHH@bjjYjijX@@@ !Bu{u~O}\BbKwWoWx@u{wW?M^}_c?W@m]}uwu~O}\Bu?sWo]]}u?sWoWx@u?rH?M_|_`CW_Wx@u?sW@m]}uwu~@Gx?upI~@M^}

>  <Molecule Name>
BTM03934

>  <Molecule Name 2>
BTM03934

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-3-9(4-12(24)19(11)26)10-5-13(25)20(33)16(6-10)37-8-15(21(34)28-7-18(31)32)29-17(30)2-1-14(27)22(35)36/h3-6,14-15,33H,1-2,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
VHJCYKPAXCJFRC-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03934

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(C2=CC(Cl)=C(Cl)C(Cl)=C2)=CC(Cl)=C1O

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,18H

>  <Precursor_InChIKey>
FZCCRONMPSHDPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0
M  V30 16 C -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.2225 0.8577 0.0 0
M  V30 19 C -1.0826 -1.7024 0.0 0
M  V30 20 C 0.5646 -2.2376 0.0 0
M  V30 21 C -2.5608 -0.6284 0.0 0
M  V30 22 C -2.2007 1.0657 0.0 0
M  V30 23 C -1.3916 -2.6534 0.0 0
M  V30 24 C 0.2555 -3.1887 0.0 0
M  V30 25 C -2.8698 0.3225 0.0 0
M  V30 26 C -0.7225 -3.3966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 21 25
M  V30 25 2 23 26
M  V30 26 1 9 11
M  V30 27 1 17 19
M  V30 28 1 22 25
M  V30 29 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fewAp@@HIrVkIMrsZ}sJkbTEMQ}fuUUUT@@@T@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW?Lb}_dBNWsCRHAfKV}Q[jn@Zk~hoHFZ`Ydm[Zi@

>  <Molecule Name>
BTM03935

>  <Molecule Name 2>
BTM03935

>  <InChI>
InChI=1S/C19H18O7/c20-13-14(21)17(18(23)24)26-19(15(13)22)25-16-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-8,13-17,19-22H,(H,23,24)

>  <InChiKey>
NIRGTMXNGRKDDC-UHFFFAOYSA-N

>  <SMILES>
C=12C3=C(C(C1C=CC=C2)OC4OC(C(O)=O)C(C(C4O)O)O)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O7

>  <Major_Isotope_Mass>
358.105253

>  <ALogP>
0.8814

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03935

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFMVESZOYKHDBJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C3=C(C(C1C=CC=C2)O)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

>  <Precursor_InChIKey>
AFMVESZOYKHDBJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.9135 -0.0932 0.0 0
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 C -1.5826 -0.8364 0.0 0
M  V30 10 C -1.2225 0.8577 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 12 C 0.5646 -2.2376 0.0 0
M  V30 13 C -2.5608 -0.6284 0.0 0
M  V30 14 C -2.2007 1.0657 0.0 0
M  V30 15 C -1.3916 -2.6534 0.0 0
M  V30 16 C 0.2555 -3.1887 0.0 0
M  V30 17 C -2.8698 0.3225 0.0 0
M  V30 18 C -0.7225 -3.3966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 1 9 11
M  V30 19 1 14 17
M  V30 20 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fde@R@HHpP@QddatTTRRVDjp_QVj`@@B@@@ !BW|fUxHc|?c~~@L\lFBrjxI?iIVA@FTlDbpSTAMRDgqg@FP

>  <Molecule Name>
BTM03936

>  <Molecule Name 2>
BTM03936

>  <InChI>
InChI=1S/C13H10O4S/c14-18(15,16)17-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H,14,15,16)

>  <InChiKey>
URJMNPLZTMGGHL-UHFFFAOYSA-N

>  <SMILES>
C=12C3=C(C(C1C=CC=C2)OS(O)(=O)=O)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H10O4S

>  <Major_Isotope_Mass>
262.02998

>  <ALogP>
2.4773

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03936

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AFMVESZOYKHDBJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C3=C(C(C1C=CC=C2)O)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

>  <Precursor_InChIKey>
AFMVESZOYKHDBJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.866 0.9999 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 5.1961 -3.4999 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 O -0.866 1.0 0.0 0
M  V30 21 C 0.0 2.4999 0.0 0
M  V30 22 Cl 5.1961 -4.4999 0.0 0
M  V30 23 C 6.0621 -2.9999 0.0 0
M  V30 24 C 2.598 2.9999 0.0 0
M  V30 25 C 0.866 3.0 0.0 0
M  V30 26 O -0.866 3.0 0.0 0
M  V30 27 Cl 6.9282 -3.4999 0.0 0
M  V30 28 O 3.4641 2.4999 0.0 0
M  V30 29 O 2.598 4.0 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 8 10
M  V30 31 1 18 23
M  V30 32 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PNJ@FGLimck`H`bHtbJhaZHRYfyV{Uf{v^IHfbahHbJB`jbjZB@@@ !B?H`@_kvH?M_|bC}~?H`@_kvH_]^}b@KW?H`Bm}}~@Gx@_kwW_Xa}mpKW?H`Bu}}~Owx@_`A~o]^}up

>  <Molecule Name>
BTM03937

>  <Molecule Name 2>
BTM03937

>  <InChI>
InChI=1S/C18H13Cl5O7/c19-7-2-1-5(3-8(7)20)6-4-9(21)15(11(23)10(6)22)29-18-14(26)12(24)13(25)16(30-18)17(27)28/h1-4,12-14,16,18,24-26H,(H,27,28)

>  <InChiKey>
QATCZNWRVNRZJG-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13Cl5O7

>  <Major_Isotope_Mass>
515.910391

>  <ALogP>
5.2378

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03937

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 4.3301 7.0 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@HnhYFio`\RPH``H\bLh`ZHrJJJIQSYISSJYSEIQRsaPHjBHhB`jIijijX@@@ !B@m\@_kwW@h`Bus}~@m\@_`A~o]]}bKwW@hc|us}~Owx@_kvHoXb}u?rHOwxBbC}~oX`@_kvH?Hc|b@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM03938

>  <Molecule Name 2>
BTM03938

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-2-1-9(5-12(11)24)10-6-13(25)19(33)20(18(10)26)37-8-15(21(34)28-7-17(31)32)29-16(30)4-3-14(27)22(35)36/h1-2,5-6,14-15,33H,3-4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
ZUPUPWUERUEVGH-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.5584

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03938

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 4.3301 7.0 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 2.598 6.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@LahVNio`\RPH`bHTBHhbjHrJJJZYSIISSISSYIQRsbSqJBHbBBbjYjijX@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upJHoWx@u{vH@h`BupJHoWx@u{u~@H`BupJH?M\B_`CW_Wx@upKW@m]}uwu~@Gx?upI~@M]}

>  <Molecule Name>
BTM03939

>  <Molecule Name 2>
BTM03939

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-2-1-9(5-12(11)24)10-6-15(20(33)19(26)18(10)25)37-8-14(21(34)28-7-17(31)32)29-16(30)4-3-13(27)22(35)36/h1-2,5-6,13-14,33H,3-4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
RBVHVZCRBKBZJN-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03939

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 7.4999 0.0 0
M  V30 5 Cl 5.1961 5.4999 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 O 6.9282 8.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 Cl 8.6602 7.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahVNio`\RPH`bHTbOHbHHrJJJZYPiPiJIQSYIQRsbQpJBHb@HjjYjijX@@@ !Bo]\?_osWoXb}upA~o]\?_`KW@m]}bKwWOwx?_kvHo]\?_kwWOwz}u{vHOwxBbC}~oXb}u{vHOwx?_kwWo]^}bOsWOwz}bKwW

>  <Molecule Name>
BTM03940

>  <Molecule Name 2>
BTM03940

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-5-9(10-6-12(24)20(33)19(26)18(10)25)1-3-15(11)37-8-14(21(34)28-7-17(31)32)29-16(30)4-2-13(27)22(35)36/h1,3,5-6,13-14,33H,2,4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
SCWFATARCMEEJL-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=CC(Cl)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03940

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 O 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 Cl 4.3301 6.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahVNio`\RPH`bHTbO@aJHrJJJZYPiSIZIQSYIQRsbQpJBHb@HjjYjijX@@@ !B_c?WoXa}u?q~Ox`B_c?WoXa}bKwW@gx?u{wWo]\B_c?Wo]^}u?sWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03941

>  <Molecule Name 2>
BTM03941

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-2-1-9(10-6-12(24)20(33)19(26)18(10)25)5-15(11)37-8-14(21(34)28-7-17(31)32)29-16(30)4-3-13(27)22(35)36/h1-2,5-6,13-14,33H,3-4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
PWMBAXNOUCOHRW-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=CC(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03941

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 C 14.2894 1.4999 0.0 0
M  V30 19 C 15.5884 3.7499 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 O 7.7942 -2.2499 0.0 0
M  V30 22 N 6.4951 0.0 0.0 0
M  V30 23 Cl 14.2894 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 5.1961 -0.7499 0.0 0
M  V30 28 Cl 16.8874 1.4999 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@OJhVBao`\RPH``HtbFhcZHrJJJISIPqIJJZ[YYQRsaQKjBHhhJBZFjijX@@@ !Bu?q~@M^}b@KW@gx?upJHoWx@u{wWoXc|bOsW?Hb}_`A~@Gx@b@KW@h`BbOsW?Gx@bKu~@Gx@bOrH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03942

>  <Molecule Name 2>
BTM03942

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-2-1-9(5-12(11)24)10-6-13(25)19(33)18(26)20(10)37-8-15(21(34)28-7-17(31)32)29-16(30)4-3-14(27)22(35)36/h1-2,5-6,14-15,33H,3-4,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
QUUFYVACHTYBOJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
3.431

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03942

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.7499 0.0 0
M  V30 20 O 7.7942 6.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@Jid\ae`XRZPH`bHtbK@crHRbLbbbrtTTtRrLRbfrRbecGC`TDAMUUUULuTuLH@@ !Bu{wW@gx?_`CW_]]}_c}~Oxb}u{vH?Gx?upI~Oxb}u{wWo]]}_c?W@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03943

>  <Molecule Name 2>
BTM03943

>  <InChI>
InChI=1S/C22H22Cl5N3O7S/c23-9-2-1-8(5-10(9)24)15-16(25)17(26)19(34)18(27)20(15)38-7-12(21(35)29-6-14(32)33)30-13(31)4-3-11(28)22(36)37/h1-2,5,11-12,17,20,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
FTOKKSFKSMOGIV-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C2=CC(Cl)=C(Cl)C=C2)C(C(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O7S

>  <Major_Isotope_Mass>
646.962109

>  <ALogP>
2.1495

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03943

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=CC(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

>  <Precursor_InChIKey>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 4.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 5.5 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 6.0621 5.9999 0.0 0
M  V30 18 C 4.3301 6.0 0.0 0
M  V30 19 C 3.4641 4.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 Cl 4.3301 7.0 0.0 0
M  V30 24 C 3.4641 5.5 0.0 0
M  V30 25 Cl 2.598 4.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRio`\RPH`bHXB@hajHFbLbbbfVRbbbRfbTsRTTlxDRz`bBhJ`fbZjZf@@@ !BbOrHoWx@_c~H@m_|b@I~@M^}bOsW?Hb}_`CWoWx@_c~H?H`Bu?rH@m_|bGu~@Gx@_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03944

>  <Molecule Name 2>
BTM03944

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-11(19(26)13(25)6-10)9-3-12(24)20(27)16(4-9)37-8-15(21(34)29-7-18(32)33)30-17(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OWYHIIBPOCYDTG-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03944

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 C 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHcrHbBLbbbfJbbtQRbTTvRTTlxD\B`bBBBJjfZjZf@@@ !BOwy}bKwW?H`?_osWOwz}us}~_Xb}u?rHOwx?_kvHo]^}us}~o]\?_osWo]\@_kwW?M\?_`KWo]^}us}~Ow{|u{vHo]_|us}~

>  <Molecule Name>
BTM03945

>  <Molecule Name 2>
BTM03945

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-12-3-9(4-13(24)20(12)27)11-5-10(6-14(25)19(11)26)37-8-16(21(34)29-7-18(32)33)30-17(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BWFVTKFKEKXSTQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C=2C(=C(C=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=CC1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03945

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHcpHbbLbbbfJbbtRJbTTvRTTlxD\B`bBBBJjfZjZf@@@ !BuwwW@gx?_`CWoXa}u{u~O}]}upI~Owx@u{wWo]_|_c}~O}^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03946

>  <Molecule Name 2>
BTM03946

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-11(9-3-12(24)20(27)13(25)4-9)19(26)16(6-10)37-8-15(21(34)29-7-18(32)33)30-17(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FQVNHEZPDOKOQT-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03946

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 7.7942 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 Cl 10.3923 8.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -2.2499 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.2499 0.0 0
M  V30 26 O 9.0932 -2.9999 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 5.1961 -5.2499 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 3.8971 -4.4999 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@`JHRbLbbbfJbbRbUbTTvRTTlxD\b`bBBBbjfZjZf@@@ !B_`BH?M_|bKu~@M^}_`CW@gx@bOsW@hb}_`A~@H`Bb@KW@m_|bKvH@gx?bKwWoXb}_c~H?Gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM03947

>  <Molecule Name 2>
BTM03947

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-11(9-3-12(24)19(27)13(25)4-9)20(14(26)6-10)37-8-16(21(34)29-7-18(32)33)30-17(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PQINZBGDKPZXSD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03947

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.0621 6.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 7.4999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbGH`JHbBLbbbfTrVbvRbTTvRTTlxDl|`b@HHjjfZjZf@@@ !B_c?WoXb}u?q~Oxc|_c~HoWx@bKu~Ox`Bb@I~@Hb}bGvH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03948

>  <Molecule Name 2>
BTM03948

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-11(19(27)12(24)6-10)9-3-13(25)20(14(26)4-9)37-8-16(21(34)29-7-18(32)33)30-17(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PBOPDJOHDHVZDP-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03948

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 Cl 2.598 3.0 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 Cl 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 4.3301 -2.9999 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 3.4641 -3.4999 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 2.598 -2.9999 0.0 0
M  V30 36 C 3.4641 -4.4999 0.0 0
M  V30 37 O 4.3301 -5.0 0.0 0
M  V30 38 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHapHBbLhcHhhibhhihd]DhildhiYpIyEADDuUUUSMUMSB@@@ !BbKu~Ox`Bu{vH_Wx@bGvH@hb}_c~H@m^}bGu~@Ha}_c~H@h`Bb@I~@H`BupJHo]^}_`A~Ox`Bb@JHoWx@b@KW@h`B_`BHoWx?b@H

>  <Molecule Name>
BTM03949

>  <Molecule Name 2>
BTM03949

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-3-8(4-10(24)18(9)27)17-19(28)11(25)5-12(26)20(17)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,11,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YHJFVPCGKMBPLA-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03949

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(C=2C(=C(C=C(C2)Cl)Cl)Cl)=CC1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(11(17)10(16)4-6)5-1-8(14)12(18)9(15)2-5/h1-4H

>  <Precursor_InChIKey>
AHZUOPSGLWYCNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8875 4.5 0.0 0
M  V30 2 C 15.5884 3.75 0.0 0
M  V30 3 O 14.2894 4.5 0.0 0
M  V30 4 C 15.5884 2.25 0.0 0
M  V30 5 O 14.2894 1.5 0.0 0
M  V30 6 C 16.8875 1.5 0.0 0
M  V30 7 C 14.2894 0.0 0.0 0
M  V30 8 O 18.1865 2.25 0.0 0
M  V30 9 C 16.8875 0.0 0.0 0
M  V30 10 O 12.9903 -0.75 0.0 0
M  V30 11 C 15.5884 -0.75 0.0 0
M  V30 12 O 18.1865 -0.75 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 15.5884 -2.25 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 26 C -1.299 0.0 0.0 0
M  V30 27 C 0.0 -2.25 0.0 0
M  V30 28 C -2.598 -0.75 0.0 0
M  V30 29 C -1.299 1.5 0.0 0
M  V30 30 C -1.299 -3.0 0.0 0
M  V30 31 C 0.7499 -3.549 0.0 0
M  V30 32 C 1.4999 -2.2499 0.0 0
M  V30 33 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 9 11
M  V30 34 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTPN@@@DBNIMKDfyYm_YugYfdQRxEjjjjffZYjjj@H\hkJZ` !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|wO]]|Msu~@M]|MswW_C\}_`CW_C\}uwq~os\}_`@wOXBVrj}~op

>  <Molecule Name>
BTM03950

>  <Molecule Name 2>
BTM03950

>  <InChI>
InChI=1S/C26H38O7/c1-16(11-12-19-18(3)10-7-14-26(19,4)5)8-6-9-17(2)13-15-32-25-22(29)20(27)21(28)23(33-25)24(30)31/h6,8-9,11-13,20-23,25,27-29H,7,10,14-15H2,1-5H3,(H,30,31)/b9-6+,12-11+,16-8+,17-13+

>  <InChiKey>
IYHVRAMISWFIRU-OVSJKPMPSA-N

>  <SMILES>
C1CCC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/COC2OC(C(O)=O)C(C(C2O)O)O)C1(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H38O7

>  <Major_Isotope_Mass>
462.261754

>  <ALogP>
2.1402

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03950

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

>  <Precursor_SMILE>
C1CCC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/CO)C1(C)C

>  <Precursor_InChI>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

>  <Precursor_InChIKey>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

>  <Precursor_Major_Isotope_Mass>
286.2296

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 0.0 0.0 0
M  V30 2 O 15.0394 -1.299 0.0 0
M  V30 3 O 13.5394 1.299 0.0 0
M  V30 4 O 12.9904 -0.75 0.0 0
M  V30 5 O 15.5884 0.75 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 3.8971 1.5 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 1.5 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C 0.7499 -3.549 0.0 0
M  V30 24 C 1.4999 -2.2499 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis@R@HHpP@QddarTVRbrbbdUQkUMLtsUUPBLiVit@ !B|wbt^Ha}u{vH@ha}b@JH_Wx@b@JH_X`BbGu~@H`BbGu~Oxc|bGwW_Xa}|wbt^Hc|

>  <Molecule Name>
BTM03951

>  <Molecule Name 2>
BTM03951

>  <InChI>
InChI=1S/C20H30O4S/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H,21,22,23)/b9-6+,12-11+,16-8+,17-13+

>  <InChiKey>
CRYITZCFFRIQME-OVSJKPMPSA-N

>  <SMILES>
C1CCC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/COS(O)(=O)=O)C1(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30O4S

>  <Major_Isotope_Mass>
366.18648

>  <ALogP>
3.7361

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03951

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

>  <Precursor_SMILE>
C1CCC(C)=C(/C=C/C(/C)=C/C=C/C(/C)=C/CO)C1(C)C

>  <Precursor_InChI>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

>  <Precursor_InChIKey>
FPIPGXGPPPQFEQ-OVSJKPMPSA-N

>  <Precursor_Major_Isotope_Mass>
286.2296

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 5.4999 0.0 0
M  V30 2 C 4.3301 5.9999 0.0 0
M  V30 3 C 5.1961 5.5 0.0 0
M  V30 4 C 4.3301 6.9999 0.0 0
M  V30 5 O 5.1961 4.4999 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 5.1961 7.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 6.0621 7.0 0.0 0
M  V30 10 Br 5.1961 8.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Br 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Br 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Br 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPLRSDLqGLPHHrqLbbbRRabfaRtRbfrRbec@gdTDDSUUUULuTuLH@@ !B_c~Ho]^}b@I~Owx?bKwWo]^}b@I~Owx@bGwWoXa}b@I~Oxb}bKvH?Hb}_`BH?M_|bOq~@Hb}_`BH?H`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM03952

>  <Molecule Name 2>
BTM03952

>  <InChI>
InChI=1S/C22H22Br5N3O7S/c23-9-1-3-15(10(24)5-9)37-19-11(25)6-12(26)20(18(19)27)38-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,11,13-14,20H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MAFAPEAUOQYVDI-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(C(Br)=C(OC=2C(Br)=CC(Br)=CC2)C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Br5N3O7S

>  <Major_Isotope_Mass>
866.709532

>  <ALogP>
3.1064

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03952

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NSKIRYMHNFTRLR-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(Br)C(OC=2C(Br)=CC(Br)=CC2)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H

>  <Precursor_InChIKey>
NSKIRYMHNFTRLR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -5.25 0.0 0
M  V30 2 C 3.8971 -4.5 0.0 0
M  V30 3 C 5.1961 -5.25 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 C 5.1961 -6.75 0.0 0
M  V30 6 C 6.4951 -4.5 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 2.598 -2.25 0.0 0
M  V30 9 C 3.8971 -7.5 0.0 0
M  V30 10 C 6.4951 -7.5 0.0 0
M  V30 11 O 6.4951 -3.0 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 3.8971 -9.0 0.0 0
M  V30 15 C 6.4951 -9.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 1.299 0.0 0.0 0
M  V30 18 C 5.1961 -9.75 0.0 0
M  V30 19 O 3.8971 1.5 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 O 5.1961 -11.25 0.0 0
M  V30 22 C 6.4951 -12.0 0.0 0
M  V30 23 O 6.4951 -13.5 0.0 0
M  V30 24 C 7.7942 -11.25 0.0 0
M  V30 25 C 7.7942 -14.25 0.0 0
M  V30 26 O 7.7942 -9.75 0.0 0
M  V30 27 C 9.0932 -12.0 0.0 0
M  V30 28 C 7.7942 -15.75 0.0 0
M  V30 29 C 9.0932 -13.5 0.0 0
M  V30 30 O 10.3923 -11.25 0.0 0
M  V30 31 O 6.4951 -16.5 0.0 0
M  V30 32 O 9.0932 -16.5 0.0 0
M  V30 33 O 10.3923 -14.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 11
M  V30 34 1 13 16
M  V30 35 1 15 18
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPM@@@E@dbfikgo`\bbbbbRRrVRJbTTrbXTL|\bVNZd@`@bjjjijB@@@ !B_dAW?Dc|Usu~PGy@RCuW?Kx_ROqH?Dc|eytw@t`}RCvA_tc|ROsWWY]|M}v~PI]|RHKWoE_]odB~POy_ewrW@`

>  <Molecule Name>
BTM03953

>  <Molecule Name 2>
BTM03953

>  <InChI>
InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)

>  <InChiKey>
FXGSRMKCZRQRER-UHFFFAOYSA-N

>  <SMILES>
O1C=2C(C(=O)C(C3=CC=C(OC4C(C(O)C(C(O4)C(O)=O)O)O)C=C3)=C1)=CC(OC)=C(O)C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O11

>  <Major_Isotope_Mass>
460.100561

>  <ALogP>
1.6575

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03953

>  <Aromatic OH-glucuronidation>
4'-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0182

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=2C(C(=O)C(C3=CC=C(O)C=C3)=C1)=CC(OC)=C(O)C2

>  <Precursor_InChI>
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

>  <Precursor_InChIKey>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 C 3.4641 -3.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 3.4641 -4.5 0.0 0
M  V30 6 C 4.3301 -3.0 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 2.598 -4.9999 0.0 0
M  V30 10 C 4.3301 -5.0 0.0 0
M  V30 11 O 4.3301 -2.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -5.9999 0.0 0
M  V30 15 C 4.3301 -6.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 3.4641 -6.5 0.0 0
M  V30 19 O 2.598 0.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O 3.4641 -7.5 0.0 0
M  V30 22 C 3.4641 1.5 0.0 0
M  V30 23 O 3.4641 2.4999 0.0 0
M  V30 24 C 4.3301 1.0 0.0 0
M  V30 25 C 4.3301 3.0 0.0 0
M  V30 26 O 4.3301 0.0 0.0 0
M  V30 27 C 5.1961 1.5 0.0 0
M  V30 28 C 4.3301 4.0 0.0 0
M  V30 29 C 5.1961 2.5 0.0 0
M  V30 30 O 6.0621 0.9999 0.0 0
M  V30 31 O 3.4641 4.5 0.0 0
M  V30 32 O 5.1961 4.5 0.0 0
M  V30 33 O 6.0621 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 11
M  V30 34 1 13 16
M  V30 35 1 15 18
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPM@@@E@dbfikgo`\bbbbbRRrVRQbTTrbXTL|\bVNZd@`@bjjjijB@@@ !BEstW@gx__b@WOQ\}JCtW`faB_a}~Gwx_@VB~@B`}JCuHoGx__a|AHA\}epI~Gq_]JCuWOQ\B_a?~Gwx`E}tWwP

>  <Molecule Name>
BTM03954

>  <Molecule Name 2>
BTM03954

>  <InChI>
InChI=1S/C22H20O11/c1-30-14-6-11-13(31-8-12(16(11)24)9-2-4-10(23)5-3-9)7-15(14)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)

>  <InChiKey>
HVZUFDAWJOXFQU-UHFFFAOYSA-N

>  <SMILES>
O1C=2C(C(=O)C(C3=CC=C(O)C=C3)=C1)=CC(OC)=C(OC4C(C(O)C(C(O4)C(O)=O)O)O)C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O11

>  <Major_Isotope_Mass>
460.100561

>  <ALogP>
1.6575

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03954

>  <Aromatic OH-glucuronidation>
7-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0183

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=2C(C(=O)C(C3=CC=C(O)C=C3)=C1)=CC(OC)=C(O)C2

>  <Precursor_InChI>
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

>  <Precursor_InChIKey>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 O -5.1961 -0.7499 0.0 0
M  V30 16 C -6.4951 -2.9999 0.0 0
M  V30 17 O -5.1961 -5.2499 0.0 0
M  V30 18 C -6.4951 -4.4999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -7.7942 -5.2499 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -9.0932 -4.4999 0.0 0
M  V30 23 O -10.3923 -2.2499 0.0 0
M  V30 24 O -10.3923 -5.2499 0.0 0
M  V30 25 C -11.6913 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 10 11
M  V30 26 1 17 18
M  V30 27 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{@J@HHpQpV}@DYIH]DeeEEiddeIPXejmP@Tm@ATP@@ !Bt?atQJb}euwHPmx@JCvhpda|JCth@b`}_bA~Gr`BJ@I~HB`}J@Hh@b`}JCth@b`B

>  <Molecule Name>
BTM03955

>  <Molecule Name 2>
BTM03955

>  <InChI>
InChI=1S/C16H12O8S/c1-22-15-6-11-14(7-13(15)17)23-8-12(16(11)18)9-2-4-10(5-3-9)24-25(19,20)21/h2-8,17H,1H3,(H,19,20,21)

>  <InChiKey>
WXAIESXRQLSDGI-UHFFFAOYSA-N

>  <SMILES>
O1C=2C(C(=O)C(C3=CC=C(OS(O)(=O)=O)C=C3)=C1)=CC(OC)=C(O)C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O8S

>  <Major_Isotope_Mass>
364.025288

>  <ALogP>
3.0669

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03955

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=2C(C(=O)C(C3=CC=C(O)C=C3)=C1)=CC(OC)=C(O)C2

>  <Precursor_InChI>
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

>  <Precursor_InChIKey>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0684

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.866 0.9999 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 Cl 3.4641 -3.5 0.0 0
M  V30 18 C 5.1961 -3.4999 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 Cl 5.1961 -4.4999 0.0 0
M  V30 24 C 6.0621 -2.9999 0.0 0
M  V30 25 C 2.598 2.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 O -0.866 3.0 0.0 0
M  V30 28 Cl 6.9282 -3.4999 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 O 2.598 4.0 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 8 10
M  V30 32 1 19 24
M  V30 33 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPNF@FGBeckg`H`bHtb@hajHvbDfYnUnyV{oYxdRzjf`bHhJ`jbjZB@@@ !B?H`@_kvH@m_|bC}~?H`@_kvHo]^}b@KW?H`Bm}}~o]\@_`A~o]]}bGvw@m_|b@KWwwx?_`A~@Gz}u{wW

>  <Molecule Name>
BTM03956

>  <Molecule Name 2>
BTM03956

>  <InChI>
InChI=1S/C18H12Cl6O7/c19-6-2-1-4(8(21)10(6)23)5-3-7(20)15(11(24)9(5)22)30-18-14(27)12(25)13(26)16(31-18)17(28)29/h1-3,12-14,16,18,25-27H,(H,28,29)

>  <InChiKey>
CKRIHBMSGOTMGX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H12Cl6O7

>  <Major_Isotope_Mass>
549.871419

>  <ALogP>
6.0296

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03956

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 O 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@Jid\ae`XRZPH`bHXbCHcpHbbLbbbfafbtRVtRbfrRbegDc`TDQ@PQUULuTuL@@@ !B@m\@_kwW@hc|us}~?M\@_kwW@h`Bu{vH@Gx@_`JH@m_|upA~@G{|b@A~oX`BbC}~@hb}b@A~oX`BbOrH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM03957

>  <Molecule Name 2>
BTM03957

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-2-1-8(16(25)18(10)27)9-5-11(24)19(34)20(17(9)26)38-7-13(21(35)29-6-15(32)33)30-14(31)4-3-12(28)22(36)37/h1-2,5,12-13,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
TWCHFLMGBIIPHE-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.3502

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03957

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 4.3301 7.0 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 2.598 6.0 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidVAe`XRZPH`bHTBGHaJHZbLbbbffTrbVffRffrRbegD`VTDQDEAQULuTuL@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@u{u~Oxc|bOsW@hb}_`CWoWx@bOsW@hc|u?q~@M]}_`CW@m_|uwwW_Wx@_c?W?Gx@uwt

>  <Molecule Name>
BTM03958

>  <Molecule Name 2>
BTM03958

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-2-1-8(16(24)18(10)26)9-5-13(20(34)19(27)17(9)25)38-7-12(21(35)29-6-15(32)33)30-14(31)4-3-11(28)22(36)37/h1-2,5,11-12,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
XMCBHINDMSYNNS-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03958

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 7.4999 0.0 0
M  V30 5 Cl 5.1961 5.4999 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 O 6.9282 8.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 Cl 8.6602 7.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbKH`JHRBLbbbffTLVaRTRbfrRbegDgdTDQDDDUULuTuL@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?_c}~@M^}b@KW?M_|_`CWo]\Bu{wW@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03959

>  <Molecule Name 2>
BTM03959

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-9(17(25)19(27)20(10)34)8-1-3-13(18(26)16(8)24)38-7-12(21(35)29-6-15(32)33)30-14(31)4-2-11(28)22(36)37/h1,3,5,11-12,34H,2,4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
WPGWZMHBZUHQFG-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(Cl)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03959

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 O 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 Cl 4.3301 6.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbKH`HHrbLbbbffTLVfRtRbfrRbegDgdTDQDDDUULuTuL@@@ !B_c?WoXa}u?q~Ox`B_c?WoXa}bKwW?Gx?_`CWo]^}u?q~O}^}u{wW?M^}_`A~Oxc|u?rHo]^}u{u~O}_|u{u~@M^}u?q~Oxb}u{t

>  <Molecule Name>
BTM03960

>  <Molecule Name 2>
BTM03960

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-2-1-8(9-5-11(24)19(34)18(27)16(9)25)17(26)20(10)38-7-13(21(35)29-6-15(32)33)30-14(31)4-3-12(28)22(36)37/h1-2,5,12-13,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
LRBKEIIUAIKZSD-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(Cl)C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03960

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 12.9903 2.2499 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 11.6913 1.4999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 O 16.8874 1.4999 0.0 0
M  V30 8 C 15.5884 3.7499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 Cl 16.8874 4.4999 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.7499 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbK@bJHJbLbbbffTLRTvTrbfrRbegDgbTDQDDEEULuTuL@@@ !Bu?q~@M^}b@KW@gx?u?q~@M^}u{vH?M_|bKu~@Gx@bOrH@m\BbKu~@Hc|_c~Ho]^}bKu~Oxc|_c~HoXb}bOrH@gx?_`BHoWx?bOp

>  <Molecule Name>
BTM03961

>  <Molecule Name 2>
BTM03961

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-2-1-8(9-5-11(24)19(34)18(27)16(9)25)20(17(10)26)38-7-13(21(35)29-6-15(32)33)30-14(31)4-3-12(28)22(36)37/h1-2,5,12-13,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
OBVWTYDGRPPEHB-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C2=C(C(Cl)=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03961

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 Cl 10.3923 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 Cl 11.6913 1.5 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 N 10.3923 -2.25 0.0 0
M  V30 24 Cl 14.2894 0.0 0.0 0
M  V30 25 C 15.5884 2.2499 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 Cl 16.8874 1.4999 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 12.9903 -5.25 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdVJi`XRZPH``HtbHhcjHNbLbbbbTrTLTRTttvrrbegBfPtDQQPUAMCUTuL@@@ !BbKu~Ox`Bu{vHoWx@bKwW@gx?b@JH?M]}uwvHo]\B_c?W?Gx?_c?WoXb}u{wWoXb}_c?W@gx?_c?Wo]^}u?sW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03962

>  <Molecule Name 2>
BTM03962

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-2-1-8(16(25)17(10)26)9-5-11(24)19(34)18(27)20(9)38-7-13(21(35)29-6-15(32)33)30-14(31)4-3-12(28)22(36)37/h1-2,5,12-13,34H,3-4,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
FJSNTOYNBVVUEV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03962

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 O 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 9.0932 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelRimhTZVPH`bHXbCHapHBbLhcHhhihYhihedXeEMdeEKNIOHhHbFjjjjfZjZfD@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BbKwWoXc|_c?W@gx?bKwWo]^}uwu~O}\Bu{u~@M_|b@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM03963

>  <Molecule Name 2>
BTM03963

>  <InChI>
InChI=1S/C22H21Cl6N3O7S/c23-8-2-1-7(14(24)15(8)25)13-16(26)17(27)19(35)18(28)20(13)39-6-10(21(36)30-5-12(33)34)31-11(32)4-3-9(29)22(37)38/h1-2,9-10,17,20,35H,3-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
DFJSDOQKMYAMBN-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C2=C(Cl)C(Cl)=C(Cl)C=C2)C(C(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O7S

>  <Major_Isotope_Mass>
680.923137

>  <ALogP>
2.9413

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03963

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C2=C(Cl)C(Cl)=C(Cl)C=C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)12(19)11(18)9(5)16/h1-3,19H

>  <Precursor_InChIKey>
GBRSRHQBVBUJCF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrH|BHhcHhhiicEEMEUDhildhiYqHDeADQADQUSMUMS@@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upI~@M^}b@KW?Gx?u?q~@M^}u{u~O}^}bKwW@h`B_c}~@M^}u{wW@gx?u{vHo]^}_c?W@gx@u{t

>  <Molecule Name>
BTM03964

>  <Molecule Name 2>
BTM03964

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-3-13(16(18(9)26)8-5-10(24)19(27)20(28)17(8)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DPJRYHNGIHZXMU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03964

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbrH|bH`cHhhiicEEMCeDhildhiYqHDeADQADQUSMUMS@@@@ !BbGu~Oxc|uwvH_Wx@bGu~Ox`BbOrH_Wx@_c~H?M_|bOrH_Wx@b@JH_Xc|_c}~@M^}bGwW?H`Bb@I~@Ha}bOq~Ox`BbGu~@M_|b@H

>  <Molecule Name>
BTM03965

>  <Molecule Name 2>
BTM03965

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-3-13(19(27)16(9)8-5-10(24)18(26)20(28)17(8)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GKPXWTOMZMEHNN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03965

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 12.9903 6.7499 0.0 0
M  V30 17 C 10.3923 6.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHbpH|bDhcHhhiicEEDhSDhildhiYqHEeADQADTUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWoXa}uwwW?M_|_c}~@M_|bOsWoXb}_`A~O}\Bu?sWoWx@u?rH@m\B_`CWoWx?u?p

>  <Molecule Name>
BTM03966

>  <Molecule Name 2>
BTM03966

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-2-10(24)20(16(9)8-5-11(25)18(27)19(28)17(8)26)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IQXLCDARNAFIMR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03966

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 Cl 7.7942 5.9999 0.0 0
M  V30 19 C 9.5262 5.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 11.2583 3.9999 0.0 0
M  V30 23 C 10.3923 5.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH`bHXbA@crHbbJhcHhhiieheEEMBhYldhiYqHduADQPTQTSMUMS@@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upJHoWx@u{vH@h`Bu?q~O}_|bKu~@Gx@u{vH?M\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03967

>  <Molecule Name 2>
BTM03967

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-2-10(24)18(26)16(9)8-5-13(19(27)20(28)17(8)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OLDBMZIZFZWOES-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03967

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 Cl 5.1961 5.5 0.0 0
M  V30 19 C 6.0621 7.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 8.6602 7.4999 0.0 0
M  V30 23 C 6.9282 7.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH`bHXBMHcrHbbJhcHhhihdimEEMBhYldhiYqHduADQPTQTSMUMS@@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M\B_c~H?Gx@u{vH_]^}bKu~@M_|_c~H?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03968

>  <Molecule Name 2>
BTM03968

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-2-10(24)18(27)16(9)8-5-11(25)20(19(28)17(8)26)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
KQFJDTQNACUPLZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03968

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 Cl 11.6913 8.9999 0.0 0
M  V30 24 C 14.2894 8.9999 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 Cl 16.8874 5.9999 0.0 0
M  V30 29 C 15.5884 8.2499 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 17 24
M  V30 24 2 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@KLdTa`XRZPH``HXbIH`jHZbMhcHhhheCeEDhhhimJbhiYpit]ADTUPSQCTUMS@@@@ !BbOq~@Hb}u?rH@gx?b@KWoWx@bKwW?Hc|u{u~@Hb}_`CW?H`Bu?q~Ox`Bu?rH@gx@u{u~@Hb}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM03969

>  <Molecule Name 2>
BTM03969

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-2-10(24)18(27)16(9)8-5-11(25)19(28)20(17(8)26)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XPCPRQNBHHPUOX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03969

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 Cl 7.7942 0.9999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 7.7942 0.0 0.0 0
M  V30 24 N 6.9282 -1.4999 0.0 0
M  V30 25 Cl 11.2583 2.9999 0.0 0
M  V30 26 C 10.3923 1.4999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 6.0621 -3.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 34 O 6.9282 -3.5 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@ONdVe`XRZPH`bHXBAHbJHrbAhcHhhihdUEEEDihYjdhiYqHUMADQTEQDtMUMS@@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?bOq~Oxb}uwvHoXc|_c?W@gx?bOq~Oxb}u{vHo]^}bKu~Oxc|_c~HoXb}b@JH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM03970

>  <Molecule Name 2>
BTM03970

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-1-2-10(24)17(26)16(9)8-5-11(25)18(27)19(28)20(8)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZQEDNABQTWBVMQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03970

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 10.5 0.0 0
M  V30 2 C 6.4951 9.0 0.0 0
M  V30 3 C 5.1961 8.25 0.0 0
M  V30 4 C 7.7942 8.25 0.0 0
M  V30 5 Cl 3.8971 9.0 0.0 0
M  V30 6 C 5.1961 6.75 0.0 0
M  V30 7 Cl 9.0932 9.0 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 Cl 3.8971 6.0 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Cl 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|bH`cJHrJJJZXqQSSHjIQSYIQRsbPIJBHbZjjjifjfia@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upKWoWx@_c?W?H`Bu?sWoWx@_`CW@m^}u?q~Owx@bKwWoX`BupKW?Gx@u{wW@gx?upKWoWx@b@KW@`

>  <Molecule Name>
BTM03971

>  <Molecule Name 2>
BTM03971

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-3-7(16(25)20(29)18(8)27)15-17(26)9(24)4-12(19(15)28)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-12,17H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
RZQNFBAJXJRBMT-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)C(C(=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.914

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03971

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 C 12.9903 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 11.6913 1.4999 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHapHBbLh`jHrJJJJJNJZIYFIQSYIQRsbSrJ@hajjjjifjfia@@@ !BupKW_Wx@u?q~Oxc|u?sWoWx@uwvHo]\B_c~H@gx?u{vHoXb}bKu~Oxc|bKu~@Hc|u?rH?Gx@bKu~@Hc|b@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM03972

>  <Molecule Name 2>
BTM03972

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-1-2-8(24)15(25)13(7)14-16(26)17(27)18(28)19(29)20(14)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10,17,20H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PCSUSIORWODINC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C(Cl)=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03972

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-2-6(14)10(17)8(5)4-3-7(15)11(18)12(19)9(4)16/h1-3H

>  <Precursor_InChIKey>
ZDLMBNHYTPHDLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0
M  V30 16 O -3.4641 -3.4999 0.0 0
M  V30 17 C -1.732 -3.4999 0.0 0
M  V30 18 C -3.4641 -4.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 C -1.732 -4.4999 0.0 0
M  V30 21 C -4.3301 -4.9999 0.0 0
M  V30 22 C -2.598 -4.9999 0.0 0
M  V30 23 O -0.866 -4.9999 0.0 0
M  V30 24 O -5.1961 -4.4999 0.0 0
M  V30 25 O -4.3301 -5.9999 0.0 0
M  V30 26 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 10 12
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HU[rV}GMImYVwYYmfVluZX@bjjjfb@@ !BoXc|bC}~_]\?_kvH_]\?_c}~oXa}u?rHOwy}u?rwwwy}uwvH_[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM03973

>  <Molecule Name 2>
BTM03973

>  <InChI>
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)

>  <InChiKey>
TWSIWBHKRJLZCF-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O)OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O10

>  <Major_Isotope_Mass>
370.089997

>  <ALogP>
-0.1631

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03973

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 6.9282 1.5 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 12 16
M  V30 27 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HXhNRu[OHhdhdhhideEhukr^mSUTEPMQT@@@ !B_e?HoU\}R@JW?Kx@rCuWOTc|_e~H?I_|_m}~PL`}RCuWOU\}U?qH?Lc|e?q~wu\}Ust

>  <Molecule Name>
BTM03974

>  <Molecule Name 2>
BTM03974

>  <InChI>
InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)

>  <InChiKey>
QJPVKEBTJJKZFP-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O10

>  <Major_Isotope_Mass>
370.089997

>  <ALogP>
-0.1631

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03974

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15 CFG=2
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAr@HHpPPX`BLddNbbRJRbcKTDDSL@@@ !BPA[JKwx@u{vH?Gx@bGwW@h`Bb@KWoXa}b@JHoXc|_`BHoP

>  <Molecule Name>
BTM03975

>  <Molecule Name 2>
BTM03975

>  <InChI>
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)

>  <InChiKey>
PZPATWACAAOHTJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10O7S

>  <Major_Isotope_Mass>
274.014724

>  <ALogP>
1.2463

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03975

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 1.4999 0.0 0
M  V30 15 O 8.6602 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaP@D@EIt\bbRRbaRfUoMSS@DT@@@ !B_g?po[^}|Grw_OB}m{u~_?A|m{q~_{^}m{vw_Gy?m{vwoP

>  <Molecule Name>
BTM03976

>  <Molecule Name 2>
BTM03976

>  <InChI>
InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)

>  <InChiKey>
CLGNQAIRBLDHIN-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)NCC(O)=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13NO5

>  <Major_Isotope_Mass>
251.079373

>  <ALogP>
0.8025

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03976

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -4.3301 0.0 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -5.1961 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 22 O -6.0621 1.0 0.0 0
M  V30 23 O -6.9282 -0.4999 0.0 0
M  V30 24 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 10 12
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HUXIZmzdvlk_KMlruGKS@DUUUMDBFH !B_`BH@m]|uswW_M\}_`CW_M\BMsv~`Gx?BOwWOWx?u?q~_xb}uswWoXa|_c}~Op

>  <Molecule Name>
BTM03977

>  <Molecule Name 2>
BTM03977

>  <InChI>
InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b5-4+

>  <InChiKey>
XPCHMFOWDFTFNV-SNAWJCMRSA-N

>  <SMILES>
C1(=CC(=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O)/C=C/C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O9

>  <Major_Isotope_Mass>
340.079432

>  <ALogP>
-0.2741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03977

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)O)/C=C/C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

>  <Precursor_InChIKey>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 6.9282 1.5 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 12 16
M  V30 25 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HXhNRuZdrlkLvkOZ|gkTuUATCTPBAH !B_`CW_@c|MsvHo_y?upHH@c^}_`Bw_Wx@BKu~O}\BMpHH@h`BBKtwo]^}o`BHoP

>  <Molecule Name>
BTM03978

>  <Molecule Name 2>
BTM03978

>  <InChI>
InChI=1S/C15H16O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15-16,18-20H,(H,21,22)/b5-4+

>  <InChiKey>
QFQASMLSNWFBAP-SNAWJCMRSA-N

>  <SMILES>
C1(=CC(=CC=C1)O)/C=C/C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O9

>  <Major_Isotope_Mass>
340.079432

>  <ALogP>
-0.2741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03978

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)O)/C=C/C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

>  <Precursor_InChIKey>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0
M  V30 2 O 9.6423 -2.049 0.0 0
M  V30 3 O 11.1423 0.549 0.0 0
M  V30 4 O 9.0932 0.0 0.0 0
M  V30 5 O 11.6913 -1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 7.7942 -2.2499 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpQw`AFRRGQIPiRRej@BY`DMP !B\wbt^Ha}u{vH?Ha}_hBH@h`B_`BHoX`BbKu~Ox`B

>  <Molecule Name>
BTM03979

>  <Molecule Name 2>
BTM03979

>  <InChI>
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+

>  <InChiKey>
YPXHXDXMTWPQTO-SNAWJCMRSA-N

>  <SMILES>
C1(=CC(=CC=C1)OS(O)(=O)=O)/C=C/C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8O6S

>  <Major_Isotope_Mass>
244.004159

>  <ALogP>
1.1353

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM03979

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)O)/C=C/C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

>  <Precursor_InChIKey>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 1.4999 0.0 0
M  V30 15 O 8.6602 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`P@D@EIvQQIIQPiRwfii`B@DBP !B_`BH?M_|bKwWoX`BupI~@Hb}u{u~@M_|upKWoWz@

>  <Molecule Name>
BTM03980

>  <Molecule Name 2>
BTM03980

>  <InChI>
InChI=1S/C11H11NO4/c13-9-3-1-2-8(6-9)4-5-10(14)12-7-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)/b5-4+

>  <InChiKey>
FVKSMMZKYICDAD-SNAWJCMRSA-N

>  <SMILES>
C1(=CC(=CC=C1)O)/C=C/C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO4

>  <Major_Isotope_Mass>
221.068808

>  <ALogP>
0.6915

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03980

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)O)/C=C/C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

>  <Precursor_InChIKey>
KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0 CFG=1
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0 CFG=1
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0 CFG=1
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0 CFG=2
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0 CFG=1
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.0159 4.8478 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=1
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.6882 2.7787 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 17 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 9 11
M  V30 40 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\FI@JidQe`XRZPH`bHXbIHcRHLbOHbHHRbLbbbdttVLVVTRbfrRbeeG@bc`TuUUUUUULuTuMTqaJHIEEY@h@@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_}Nnxvgcyjgcu_qikMM~dwYikIMvtjIikLqqZZsRhiMvtjIikFfldwZS]mJbc^uikMJbdwX

>  <Molecule Name>
BTM03981

>  <Molecule Name 2>
BTM03981

>  <InChI>
InChI=1S/C20H21Cl8N3O6S/c21-11-9-10(19(26)15(24)14(23)18(9,25)20(19,27)28)13(12(11)22)38-4-6(16(35)30-3-8(33)34)31-7(32)2-1-5(29)17(36)37/h5-6,9-13H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,12-,13?,18+,19-/m0/s1

>  <InChiKey>
UUCVRBOPRRBXLH-BPBCWSOKSA-N

>  <SMILES>
C1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)[C@H]([C@@H]1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O6S

>  <Major_Isotope_Mass>
710.865928

>  <ALogP>
1.2705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03981

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_SMILE>
[C@@H]1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)[C@H]([C@@H]1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-

>  <Precursor_InChIKey>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_Major_Isotope_Mass>
439.7587

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0 CFG=2
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0 CFG=2
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0 CFG=2
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0 CFG=1
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0 CFG=2
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.0159 4.8478 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=2
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.6882 2.7787 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 17 19 CFG=1
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 9 11
M  V30 40 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\FI@JidQe`XRZPH`bHXbIHcRHLbOHbHHRbLbbbdttVLVVTRbfrRbeeG@bc`TuUUUUUULuTuMTq`jDHeIX`d@@ !Bavu~Cx]bvFvG[WxpmZ~G[WxOavJs_?^Nu}kWaXUH`unEUp}~mzfEU{^icLnEU?CfaU^Lr{^icLnEUxUWmzfwjXsKtyREUxsKmzd

>  <Molecule Name>
BTM03982

>  <Molecule Name 2>
BTM03982

>  <InChI>
InChI=1S/C20H21Cl8N3O6S/c21-11-9-10(19(26)15(24)14(23)18(9,25)20(19,27)28)13(12(11)22)38-4-6(16(35)30-3-8(33)34)31-7(32)2-1-5(29)17(36)37/h5-6,9-13H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,12-,13?,18+,19-/m1/s1

>  <InChiKey>
UUCVRBOPRRBXLH-PORVVLQISA-N

>  <SMILES>
[C@@H]1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)C([C@@H]1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O6S

>  <Major_Isotope_Mass>
710.865928

>  <ALogP>
1.2705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03982

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_SMILE>
[C@@H]1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)[C@H]([C@@H]1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-

>  <Precursor_InChIKey>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_Major_Isotope_Mass>
439.7587

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.0159 7.1418 0.0 0
M  V30 2 C 7.4282 6.3328 0.0 0
M  V30 3 C 6.4282 6.3328 0.0 0
M  V30 4 C 7.7372 5.3817 0.0 0 CFG=1
M  V30 5 Cl 5.8404 7.1418 0.0 0
M  V30 6 C 6.1191 5.3817 0.0 0 CFG=1
M  V30 7 Cl 8.7362 5.4257 0.0 0
M  V30 8 C 6.9282 4.7939 0.0 0
M  V30 9 C 7.5803 4.1024 0.0 0 CFG=1
M  V30 10 Cl 5.1201 5.4257 0.0 0
M  V30 11 C 6.276 4.1024 0.0 0 CFG=2
M  V30 12 Cl 6.502 3.7742 0.0 0
M  V30 13 Cl 7.3543 3.7742 0.0 0
M  V30 14 C 7.7372 3.0877 0.0 0 CFG=1
M  V30 15 C 6.1191 3.0877 0.0 0 CFG=1
M  V30 16 Cl 8.6882 2.7787 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 5.1681 2.7787 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 9 11
M  V30 40 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\FI@JidQe`XRZPH`bHXbIHcRHLbOHbJHRBLbbbdttVLVrTRbfrRbeeG@bc`TuUUUUUULuTuMTqaJHIEEYGH@@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_}Nnxvgcyjgcu_qikMM~I]sS_bW\IXOS_ajCtwxe`rW\IXOS_mM~I]pewBVCFmsS_bVCI]p

>  <Molecule Name>
BTM03983

>  <Molecule Name 2>
BTM03983

>  <InChI>
InChI=1S/C20H21Cl8N3O6S/c21-11-9-10(19(26)15(24)14(23)18(9,25)20(19,27)28)12(22)13(11)38-4-6(16(35)30-3-8(33)34)31-7(32)2-1-5(29)17(36)37/h5-6,9-13H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,12-,13?,18+,19-

>  <InChiKey>
AUZQFRFWWYGUIT-KMWOKCIFSA-N

>  <SMILES>
[C@@H]1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)[C@H](C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O6S

>  <Major_Isotope_Mass>
710.865928

>  <ALogP>
1.2705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03983

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_SMILE>
[C@@H]1([C@H]2[C@H]([C@@]3(C([C@@]2(Cl)C(=C3Cl)Cl)(Cl)Cl)Cl)[C@H]([C@@H]1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5-,8+,9-

>  <Precursor_InChIKey>
OCHOKXCPKDPNQU-DFACZZRHSA-N

>  <Precursor_Major_Isotope_Mass>
439.7587

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 5.9999 0.0 0
M  V30 2 C 1.299 4.5 0.0 0
M  V30 3 C 2.598 3.7499 0.0 0
M  V30 4 C 0.0 3.75 0.0 0
M  V30 5 Cl 3.8971 4.4999 0.0 0
M  V30 6 C 2.598 2.2499 0.0 0
M  V30 7 Cl -1.299 4.5 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 Cl 3.8971 1.4999 0.0 0
M  V30 10 C 1.299 1.4999 0.0 0
M  V30 11 Cl -1.299 1.5 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 O -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.2499 0.0 0
M  V30 16 C -2.598 -0.7499 0.0 0
M  V30 17 O 1.299 -3.0 0.0 0
M  V30 18 C -1.299 -2.9999 0.0 0
M  V30 19 C -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.2499 0.0 0
M  V30 21 O -1.299 -4.4999 0.0 0
M  V30 22 O -3.8971 1.5 0.0 0
M  V30 23 O -5.1961 -0.7499 0.0 0
M  V30 24 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAr`MVBVk^`bBQCH`TPjHRYf{}efv^RcfBHbjjjfb@@ !BrKuH@g{__dCHoU\}rKuH@g{__e?HoT`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM03984

>  <Molecule Name 2>
BTM03984

>  <InChI>
InChI=1S/C12H9Cl5O7/c13-1-2(14)4(16)9(5(17)3(1)15)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h6-8,10,12,18-20H,(H,21,22)

>  <InChiKey>
KYVJLPHWVYWVPT-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H9Cl5O7

>  <Major_Isotope_Mass>
439.879091

>  <ALogP>
3.2098

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03984

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

>  <Precursor_InChIKey>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 O 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr`GIwjNYkn|DPRHYDBbEAFQQQSSYYQJJ[IJJV\eADQUULuTuL@@@ !Buwu~O}_|bGwWoWx@u{u~O}\Bu?sW_]^}u?sWoWx@u?rH?M_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM03985

>  <Molecule Name 2>
BTM03985

>  <InChI>
InChI=1S/C16H17Cl4N3O7S/c17-9-10(18)12(20)14(13(27)11(9)19)31-4-6(15(28)22-3-8(25)26)23-7(24)2-1-5(21)16(29)30/h5-6,27H,1-4,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
PJUQIQGAOJNURH-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O7S

>  <Major_Isotope_Mass>
534.954132

>  <ALogP>
1.5304

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03985

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

>  <Precursor_InChIKey>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr`GIvjNYkn|DPRHYDBBCQFQQQSSI[QJJ[IJJV\eADQUULuTuL@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upJHoWx@b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM03986

>  <Molecule Name 2>
BTM03986

>  <InChI>
InChI=1S/C16H17Cl4N3O7S/c17-9-10(18)13(27)12(20)14(11(9)19)31-4-6(15(28)22-3-8(25)26)23-7(24)2-1-5(21)16(29)30/h5-6,27H,1-4,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
KLZHWWDETGFZFY-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(=C(C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O7S

>  <Major_Isotope_Mass>
534.954132

>  <ALogP>
1.5304

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03986

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

>  <Precursor_InChIKey>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 O 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr`GIvJNYkn|DPRHXDZbCQFQQQSQKHqJJ[IJJV\eADQUULuTuL@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M_|bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM03987

>  <Molecule Name 2>
BTM03987

>  <InChI>
InChI=1S/C16H17Cl4N3O7S/c17-9-11(19)14(12(20)10(18)13(9)27)31-4-6(15(28)22-3-8(25)26)23-7(24)2-1-5(21)16(29)30/h5-6,27H,1-4,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
IYCWCSCTQGHJLP-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O7S

>  <Major_Isotope_Mass>
534.954132

>  <ALogP>
1.5304

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03987

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

>  <Precursor_InChIKey>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
263.847

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 9.0 0.0 0
M  V30 2 C 10.3923 8.25 0.0 0
M  V30 3 O 9.0932 9.0 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 9.0932 6.0 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 C 9.0932 4.5 0.0 0
M  V30 8 O 12.9903 6.7499 0.0 0
M  V30 9 C 11.6913 4.5 0.0 0
M  V30 10 O 7.7942 3.75 0.0 0
M  V30 11 C 10.3923 3.75 0.0 0
M  V30 12 O 12.9903 3.75 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 O 10.3923 2.25 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 9.0932 1.4999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 7.7942 -0.75 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0 CFG=2
M  V30 22 C 2.598 -0.75 0.0 0 CFG=2
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 2.598 -2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 2.598 2.25 0.0 0
M  V30 27 O 3.8971 -3.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 C -1.299 0.0 0.0 0
M  V30 30 C 0.0 -2.25 0.0 0
M  V30 31 C -2.598 -0.7499 0.0 0
M  V30 32 C -1.299 -2.9999 0.0 0
M  V30 33 O -3.8971 0.0 0.0 0
M  V30 34 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 20 CFG=3
M  V30 21 1 22 21
M  V30 22 1 21 23
M  V30 23 1 22 24 CFG=3
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 31 33
M  V30 33 2 31 34
M  V30 34 1 9 11
M  V30 35 1 18 19
M  V30 36 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 21 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPE@@@DBNIMKIe`\bfbTTrVfRaTTRQbR`bdRWtKUUUT@EUUPADBARjP@ !Bb@I~@Hb}_c}H@`a}_`@HoWx?R@JH?M^}bKwW?O{_u{wWoWx?u?sWo]_|_c}~@M^}u{wW?M_|u{u~@M_|UpKWo[z@

>  <Molecule Name>
BTM03988

>  <Molecule Name 2>
BTM03988

>  <InChI>
InChI=1S/C24H30O10/c25-11-15(7-13-3-1-5-17(27)9-13)16(12-26)8-14-4-2-6-18(10-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h1-6,9-10,15-16,19-22,24-30H,7-8,11-12H2,(H,31,32)/t15-,16-,19?,20?,21?,22?,24?/m0/s1

>  <InChiKey>
AHSOMLRDSRNEEA-NQOVUDHLSA-N

>  <SMILES>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)OC3OC(C(O)C(O)C3O)C(O)=O)CO)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O10

>  <Major_Isotope_Mass>
478.183897

>  <ALogP>
0.1442

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03988

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_SMILE>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)O)CO)CO

>  <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

>  <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 2.9999 0.0 0
M  V30 2 O 6.5621 2.1339 0.0 0
M  V30 3 O 5.5621 3.866 0.0 0
M  V30 4 O 5.1961 2.4999 0.0 0
M  V30 5 O 6.9282 3.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=2
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 1.732 1.5 0.0 0
M  V30 19 O 2.598 -1.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 O -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 14 13
M  V30 14 1 13 15
M  V30 15 1 14 16 CFG=3
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 10 11
M  V30 27 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ar@HHpRJQ`BLddNbRaTTRQbRde]fmP@UUU@D@`rl`@ !B\wbt^Ha}u{vH@ha}_hBH?H`B_`BHoX`BbKu~@Gx?b@KW@hb}bKvH?Gx?bGvHoX`B_m|

>  <Molecule Name>
BTM03989

>  <Molecule Name 2>
BTM03989

>  <InChI>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

>  <InChiKey>
QFWYXPNNPTWNSP-HOTGVXAUSA-N

>  <SMILES>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)OS(O)(=O)=O)CO)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O7S

>  <Major_Isotope_Mass>
382.108624

>  <ALogP>
1.5536

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03989

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_SMILE>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)O)CO)CO

>  <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

>  <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 O 2.598 -1.9999 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 0.866 3.0 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O 0.866 4.0 0.0 0
M  V30 24 C 0.0 2.5 0.0 0
M  V30 25 O -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 20 24
M  V30 27 1 22 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ar@HHpPsQ`BLddNTTRRfbRRff^ufmUUU@@AD@adx`@ !BeR}_Egx@bKwW?Gx@b@KW@gx@bKwWo]\Bb@KW@gx?_`BHo]]}u{vH?D`BupI~wwx@RKt

>  <Molecule Name>
BTM03990

>  <Molecule Name 2>
BTM03990

>  <InChI>
InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(20)9-13)16(12-25-26(22,23)24)8-14-4-2-6-18(21)10-14/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1

>  <InChiKey>
ROPXPJFAMCXBLZ-HOTGVXAUSA-N

>  <SMILES>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)O)CO)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O7S

>  <Major_Isotope_Mass>
382.108624

>  <ALogP>
1.8976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM03990

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_SMILE>
C=1(C=C(C=CC1)O)C[C@H]([C@@H](CC=2C=CC=C(C2)O)CO)CO

>  <Precursor_InChI>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1

>  <Precursor_InChIKey>
DWONJCNDULPHLV-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
302.1518

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 4.5 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Br 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 3.4641 4.5 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Br 3.4641 5.5 0.0 0
M  V30 19 C 2.598 4.0 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 Br 3.4641 1.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 1.732 2.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdVJi`XRZPLP`HdqHlP[DNqLbbbbTVLTTRTrTrJrbegBfWTDQQPUALSUTuL@@@ !B_c?WoXb}u?q~Oxc|_c?Wo]]}bGvHo]]|_c~H_M^}_`CW_Xb}bKu~Oxc|u?rH_Hc|bGwWo]^}bKu~O}]|u{u~@M^}u?q~Oxa}u{t

>  <Molecule Name>
BTM03991

>  <Molecule Name 2>
BTM03991

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-15(37-16-6-11(25)10(24)5-12(16)26)19(27)20(9)38-8-14(21(34)29-7-18(32)33)30-17(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PWSVLIVJDWZCIJ-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03991

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Br 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 Br 10.3923 1.4999 0.0 0
M  V30 22 C 11.2583 2.9999 0.0 0
M  V30 23 C 10.3923 4.4999 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 11.2583 3.9999 0.0 0
M  V30 28 Br 10.3923 5.4999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 Br 12.1243 4.4999 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@KLdYDn`XRZPLP`HXqBlS[D^qLbbbbTJtTRbbTvVRrfegBcRtDQQUAM@tUTuL@@@ !BbKu~Ox`Bu{vH_Wx@bGwW@gx?bOsWoXb}_c?W@h`B_c?WoWx@u{u~@Ha}bGwW@gx?upI~Owx?u{wWoXb}_c}~O}\BbKwWo]_|_c|

>  <Molecule Name>
BTM03992

>  <Molecule Name 2>
BTM03992

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-15(37-16-6-11(25)10(24)5-12(16)26)20(19(9)27)38-8-14(21(34)29-7-18(32)33)30-17(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZFENMZZYZNXBRO-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.952

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03992

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 2.5 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 2.598 4.0 0.0 0
M  V30 5 Br 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 Br 1.732 4.5 0.0 0
M  V30 8 C 3.4641 4.5 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 4.3301 4.0 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 Br 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Br 8.6602 4.4999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidQAe`XRZPLPcDXqK@aKDJqLbbbfatTRRRtrbfrRbegDgdTDQDDDUULuTuL@@@ !Bo]\?_osWoXb}upA~_]\?_osWoX`?_`JHo]^}bKvHOw{|bOrHo]^}bC}~?M^}upA~o]_|us}~?M^}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM03993

>  <Molecule Name 2>
BTM03993

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(20(27)19(9)26)37-15-5-10(24)11(25)6-16(15)38-8-13(21(34)29-7-18(32)33)30-17(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QVVAOABLQMIDRW-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03993

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 8.4999 0.0 0
M  V30 2 C 8.6602 7.4999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 9.5262 6.9999 0.0 0
M  V30 5 Br 6.9282 7.4999 0.0 0
M  V30 6 C 7.7942 5.9999 0.0 0
M  V30 7 Br 10.3923 7.4999 0.0 0
M  V30 8 C 9.5262 5.9999 0.0 0
M  V30 9 O 6.9282 5.4999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Br 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidQAe`XRZPLPcDXqKLRKDRBLbbbfatTVRrTRbfrRbegDg`TDQDDAUULuTuL@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@upI~@M]}bOsW@m\BuwwW_]\BuwwW@m]}_`CW@hc|upI~@M]}_`CW@m\BuwwW_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM03994

>  <Molecule Name 2>
BTM03994

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(20(27)19(9)26)37-15-5-11(25)16(6-10(15)24)38-8-13(21(34)29-7-18(32)33)30-17(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RAPYIXAHMVGPNI-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(OC2=CC(Br)=C(C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.952

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03994

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.1243 4.4999 0.0 0
M  V30 2 C 11.2583 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 11.2583 2.9999 0.0 0
M  V30 5 Br 10.3923 5.4999 0.0 0
M  V30 6 C 9.5262 3.9999 0.0 0
M  V30 7 Br 12.1243 2.4999 0.0 0
M  V30 8 C 10.3923 2.4999 0.0 0
M  V30 9 O 8.6602 4.4999 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Br 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Br 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidQAe`XRZPLPcDXqKLRHHRqLbbbfatTVRVTRbfrRbegDg`TDQDDAUULuTuL@@@ !Bu?sWoWx@_c?W@hc|u?sW_Wx@u?q~@M]}bOsW@m\BuwwW_]\Bu?sW_]\B_c?W_Xb}uwu~O}\B_c?W_]]}upKW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM03995

>  <Molecule Name 2>
BTM03995

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(20(27)19(9)26)37-15-6-16(11(25)5-10(15)24)38-8-13(21(34)29-7-18(32)33)30-17(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CPJWGVQZZVKELN-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(OC2=CC(=C(Br)C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.952

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03995

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 6.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 6.0621 7.0 0.0 0
M  V30 15 C 5.1961 5.5 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Br 6.9282 7.4999 0.0 0
M  V30 19 C 5.1961 7.5 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 4.3301 7.0 0.0 0
M  V30 25 Br 3.4641 5.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 3.4641 7.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdQJi`XRZPLPcDXBHlP[DNqLbbbfbvTTTRTrTrJrbegDfWTDQEPUALSUTuL@@@ !B_c~H_]^}b@I~O}\B_c~Ho]^}u{u~O}\BuwvH_]^}_`CW@gx?_c?W@hc|u?rHoXb}_`CWoWx@_c?W@m_|u{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM03996

>  <Molecule Name 2>
BTM03996

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-5-11(25)15(6-10(9)24)37-14-2-3-16(20(27)19(14)26)38-8-13(21(34)29-7-18(32)33)30-17(31)4-1-12(28)22(35)36/h2-3,5-6,12-13H,1,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WTGDKMDXETXDEY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.952

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03996

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(12(18)11(5)17)19-10-4-7(15)6(14)3-8(10)16/h1-4H

>  <Precursor_InChIKey>
IZFQCEZFGCMHOM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 2.5 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 2.598 4.0 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 Cl 1.732 4.5 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 4.3301 4.0 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 S 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 5.1961 -1.4999 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 6.0621 -1.9999 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 C 7.7942 1.0 0.0 0
M  V30 27 C 4.3301 -2.9999 0.0 0
M  V30 28 C 8.6602 1.5 0.0 0
M  V30 29 C 3.4641 -3.4999 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 2.598 -2.9999 0.0 0
M  V30 33 C 3.4641 -4.4999 0.0 0
M  V30 34 O 4.3301 -5.0 0.0 0
M  V30 35 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 9
M  V30 36 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPH`bHtbC@cHhhieLhlmheEMdeEKNAG@hH`B`bjYjijX@@@ !Bb@I~@Hb}u?rH?Gx?bOrHo]]}RKvH@m_|_c}~O}]}bKwW?M]}_`CW@hc|upI~@M]}_`CW@m_|uwwW_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM03997

>  <Molecule Name 2>
BTM03997

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-11-7-13(20(25)14(24)8-11)12-3-1-2-4-17(12)35-10-16(21(32)27-9-19(30)31)28-18(29)6-5-15(26)22(33)34/h1-4,7-8,15-16H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
OLFDTQIYUGXLHU-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(C=CC1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03997

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(Cl)C=CC1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

>  <Precursor_InChIKey>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 Cl 7.7942 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 5.1961 2.2499 0.0 0
M  V30 14 C 3.8971 4.4999 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 Cl 6.4951 1.5 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 2.598 3.7499 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 2.598 2.2499 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 6.4951 -3.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 6.4951 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 3.8971 -4.5 0.0 0
M  V30 33 C 5.1961 -6.75 0.0 0
M  V30 34 O 6.4951 -7.5 0.0 0
M  V30 35 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 10
M  V30 36 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@GJobnkghTPH``HTb@hcHhhdhdhXhdimLTeEKFIDfhHJJBhIajijX@@@ !BupI~@M]}bOsW?M\BbKu~@M]}u{vH@h`Bu?rHoWx@bGv~@Kx@bOsW?Hc|u?q~@Hb}_`BH@h`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM03998

>  <Molecule Name 2>
BTM03998

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-11-7-13(12-3-1-2-4-14(12)24)20(15(25)8-11)35-10-17(21(32)27-9-19(30)31)28-18(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
ILNKGDVBIZMICQ-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C=C(Cl)C=C(Cl)C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(Cl)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.9066

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03998

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(Cl)C=CC1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

>  <Precursor_InChIKey>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@HfojnkghTPH``HlbGHcHhhhdidheCeMMdeEKNI@lhHb@jBbYjijX@@@ !B_`CW?Hc|u{u~@Hb}_`CW@h`B_c~H?M^}_`CWoTa}RGwW@gx?BOsWoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM03999

>  <Molecule Name 2>
BTM03999

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-11-7-13(12-3-1-2-4-14(12)24)20(25)17(8-11)35-10-16(21(32)27-9-19(30)31)28-18(29)6-5-15(26)22(33)34/h1-4,7-8,15-16H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
RCEGWDFETXQJGE-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C=C(Cl)C=C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(Cl)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM03999

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(Cl)C=CC1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

>  <Precursor_InChIKey>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 9.5262 2.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 9
M  V30 36 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPH`bHtBCHcHhhieLhemheEMdeEKNAG@hH`B`bjYjijX@@@ !BU?qWoWz@_m}W?Dc|U?q~`Db}_`AW?O{_b@JH@e^}o`AW?E^}_hAW?D`BUpI~`E^}_hAW?E_|U{uWoWz@_m}W?Gz@U{t

>  <Molecule Name>
BTM04000

>  <Molecule Name 2>
BTM04000

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-14-4-2-1-3-12(14)13-7-11(8-15(24)20(13)25)35-10-17(21(32)27-9-19(30)31)28-18(29)6-5-16(26)22(33)34/h1-4,7-8,16-17H,5-6,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
PNUCTLSYUSBCHW-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C=C(C=C(Cl)C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(Cl)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04000

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(Cl)C=CC1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

>  <Precursor_InChIKey>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 5.9999 0.0 0
M  V30 2 C 3.8971 4.5 0.0 0
M  V30 3 C 5.1961 3.75 0.0 0
M  V30 4 C 2.598 3.7499 0.0 0
M  V30 5 C 6.4951 4.5 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 2.598 2.2499 0.0 0
M  V30 8 C 6.4951 6.0 0.0 0
M  V30 9 C 7.7942 3.75 0.0 0
M  V30 10 C 3.8971 1.4999 0.0 0
M  V30 11 Cl 5.1961 6.75 0.0 0
M  V30 12 C 7.7942 6.75 0.0 0
M  V30 13 S 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 7.7942 8.25 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 10.3923 3.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHaRHLBGHbJHrJJIQZJFIGQJJ[IJJVLRV^PPLUUUULuTuLH@@ !Bu?sWo[x@_c?W?M_|bKwW_[x@b@I~O}\B_c~Ho]]}u{wWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04001

>  <Molecule Name 2>
BTM04001

>  <InChI>
InChI=1S/C22H23Cl4N3O6S/c23-11-4-2-1-3-10(11)18-19(26)12(24)7-13(25)20(18)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,12,14-15,20H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
RAPZANWYGYTMAP-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C(C(Cl)=CC(Cl)C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(Cl)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl4N3O6S

>  <Major_Isotope_Mass>
597.006167

>  <ALogP>
1.9208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04001

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C=C(Cl)C=C(Cl)C2Cl)=C(Cl)C=CC1

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

>  <Precursor_InChIKey>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -2.2499 0.0 0
M  V30 2 C 1.299 -2.9999 0.0 0
M  V30 3 C 1.299 -4.4999 0.0 0
M  V30 4 C 2.598 -2.2499 0.0 0
M  V30 5 O 0.0 -5.2499 0.0 0
M  V30 6 C 2.598 -5.25 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 3.8971 -4.5 0.0 0
M  V30 10 C 2.598 -6.75 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 1.299 -7.4999 0.0 0
M  V30 15 C 3.8971 -7.5 0.0 0
M  V30 16 C 5.1961 -0.7499 0.0 0
M  V30 17 C 1.299 1.5 0.0 0
M  V30 18 C 1.299 -8.9999 0.0 0
M  V30 19 C 3.8971 -9.0 0.0 0
M  V30 20 O 6.4951 0.0 0.0 0
M  V30 21 O 0.0 2.2499 0.0 0
M  V30 22 C 2.598 2.25 0.0 0
M  V30 23 O 0.0 -9.7499 0.0 0
M  V30 24 C 2.598 -9.75 0.0 0
M  V30 25 C 0.0 3.7499 0.0 0
M  V30 26 O 3.8971 1.5 0.0 0
M  V30 27 C 2.598 3.75 0.0 0
M  V30 28 O 2.598 -11.25 0.0 0
M  V30 29 C -1.299 4.4999 0.0 0
M  V30 30 C 1.299 4.5 0.0 0
M  V30 31 O 3.8971 4.5 0.0 0
M  V30 32 C 3.8971 -12.0 0.0 0
M  V30 33 O -2.598 3.7499 0.0 0
M  V30 34 O -1.299 5.9999 0.0 0
M  V30 35 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 19 24
M  V30 38 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMLbfimg`XT\bbbfbTtRrRbaTrfRbXDL|RzVnZdJH@`jbjjfhH@@ !B_`CW@h`Bu{u~@Gx@bKvH@m\Bb@I~Ox`B_`CW_Xb}bKwW@m\BbOpH?G{__`CW_Xb}uwwp_]_|bOq~w{x?u{u~@Hb}bKt

>  <Molecule Name>
BTM04002

>  <Molecule Name 2>
BTM04002

>  <InChI>
InChI=1S/C22H20O13/c1-32-10-3-2-7(4-9(10)24)19-16(27)14(25)13-11(33-19)5-8(23)6-12(13)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
BSLVXNLYZCKNCT-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04002

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 O 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 8.6602 1.4999 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C 8.6602 2.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 18 21
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMDlfnmo`XT\bbbfbTtQRTvTRTtrbXDL|bJN^ZdJH@BbjjjfhH@@ !B_`CW@h`Bu{u~@Gx@bKvH@m\Bb@I~Ox`B_`CW_Xb}upKW@hc|_`CW_Xb}u?pH?G{_u{vHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM04003

>  <Molecule Name 2>
BTM04003

>  <InChI>
InChI=1S/C22H20O13/c1-32-11-3-2-7(4-9(11)23)19-16(27)14(25)13-10(24)5-8(6-12(13)34-19)33-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
IZMBKPNXVDKJLX-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC3O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04003

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 3.0 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 O 3.4641 2.4999 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 34 O -1.732 -3.5 0.0 0
M  V30 35 C -1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 1 34 35
M  V30 35 1 7 10
M  V30 36 1 14 19
M  V30 37 1 22 27
M  V30 38 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BICGBamcgo`X\bbbbTRbfbJbRTrabMXdlRjVznZdJbJ@jBjajh`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}_`CWoXb}_c|w@ky?uwsW_Ha|BCuWo]^}_`CWoXa|_c~~O}]|u{t

>  <Molecule Name>
BTM04004

>  <Molecule Name 2>
BTM04004

>  <InChI>
InChI=1S/C22H20O13/c1-32-11-3-2-7(4-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)

>  <InChiKey>
WBXMUTUSZMPXON-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(O)=C(OC)C=C2)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=O)C=4C1=CC(O)=CC4O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04004

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 O 3.4641 1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 6.9282 2.4999 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.9999 0.0 0
M  V30 23 O 0.866 -1.9999 0.0 0
M  V30 24 O 0.0 1.4999 0.0 0
M  V30 25 C 1.732 1.5 0.0 0
M  V30 26 C 0.866 -2.9999 0.0 0
M  V30 27 C 0.0 2.4999 0.0 0
M  V30 28 O 2.598 1.0 0.0 0
M  V30 29 C 1.732 2.5 0.0 0
M  V30 30 C -0.866 2.9999 0.0 0
M  V30 31 C 0.866 3.0 0.0 0
M  V30 32 O 2.598 3.0 0.0 0
M  V30 33 O -1.732 2.4999 0.0 0
M  V30 34 O -0.866 3.9999 0.0 0
M  V30 35 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 18 21
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMDlfnmo`XT\bbbfbTtQRTJTRTtrbXDL|bJN^ZdJH@BbjjjfhH@@ !B_`CW@h`Bu{u~@Gx@bKvH?M_|bOq~Oxc|_`CW_Xb}upKW?Hc|_`CW_]\BupHw_Wz@u{wW@hc|m?sW_Wz@?`A~O}_|u?p

>  <Molecule Name>
BTM04005

>  <Molecule Name 2>
BTM04005

>  <InChI>
InChI=1S/C22H20O13/c1-32-10-3-2-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)4-11(10)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
AIBCDVNHABAGMS-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(OC)C=C2)=C(O)C(=O)C=4C1=CC(O)=CC4O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04005

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -1.299 -4.4999 0.0 0
M  V30 15 O -2.598 -5.2499 0.0 0
M  V30 16 C 0.0 -5.2499 0.0 0
M  V30 17 C -2.598 -6.7499 0.0 0
M  V30 18 O 1.299 -4.5 0.0 0
M  V30 19 C 0.0 -6.75 0.0 0
M  V30 20 C -1.299 -7.4999 0.0 0
M  V30 21 C -3.8971 -7.4999 0.0 0
M  V30 22 O 1.299 -7.5 0.0 0
M  V30 23 C -1.299 -8.9999 0.0 0
M  V30 24 C -3.8971 -8.9999 0.0 0
M  V30 25 O 0.0 -9.75 0.0 0
M  V30 26 C -2.598 -9.7499 0.0 0
M  V30 27 O -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 11 13
M  V30 28 1 19 20
M  V30 29 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@j@HHpPShuFl@QddatTRRLRbfRtRcIsvZuAAEMPHQD@@@ !BeR}_Ehb}_`A~O}]}bKwW@gx?_c?WoXb}bKvH?Gx?bKwWoXb}_c~H@gx?bKvHoWx?bOrH@`

>  <Molecule Name>
BTM04006

>  <Molecule Name 2>
BTM04006

>  <InChI>
InChI=1S/C16H12O10S/c1-24-10-3-2-7(4-11(10)26-27(21,22)23)16-15(20)14(19)13-9(18)5-8(17)6-12(13)25-16/h2-6,17-18,20H,1H3,(H,21,22,23)

>  <InChiKey>
QEUWHSFGICDRKN-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OS(O)(=O)=O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O10S

>  <Major_Isotope_Mass>
396.015118

>  <ALogP>
2.9509

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04006

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -0.866 -2.9999 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 C -4.3301 1.0 0.0 0
M  V30 21 C -5.1961 -0.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0
M  V30 24 O -5.1961 2.5 0.0 0
M  V30 25 C -6.0621 1.0 0.0 0
M  V30 26 O -6.9282 1.5 0.0 0
M  V30 27 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 10 12
M  V30 28 1 15 16
M  V30 29 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@j@HHpQQhi{L@QddatRTRVbRaRaTmN|tZu@DULpAED@@@ !BmGos^}_|bOsWo]\B_c?Wo]^}u?q~Owx?u{wWoWx?upI~O}^}_`CWo]_|upI~@M]}upKWoP

>  <Molecule Name>
BTM04007

>  <Molecule Name 2>
BTM04007

>  <InChI>
InChI=1S/C16H12O10S/c1-24-11-3-2-7(4-9(11)17)16-15(20)14(19)13-10(18)5-8(6-12(13)25-16)26-27(21,22)23/h2-6,17-18,20H,1H3,(H,21,22,23)

>  <InChiKey>
AAYDOYCBUYWNIG-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(OS(O)(=O)=O)=CC3O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O10S

>  <Major_Isotope_Mass>
396.015118

>  <ALogP>
2.9509

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04007

>  <Aromatic OH-glucuronidation>
7-OH-Sulfation of a flavonol

>  <Reaction>
BTMR1230

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C2=CC(O)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -10.3923 -0.7499 0.0 0
M  V30 23 C -9.0932 -4.4999 0.0 0
M  V30 24 C -10.3923 -2.2499 0.0 0
M  V30 25 C -10.3923 -5.2499 0.0 0
M  V30 26 C -7.7942 -5.2499 0.0 0
M  V30 27 C -11.6913 -2.9999 0.0 0
M  V30 28 C -11.6913 -4.4999 0.0 0
M  V30 29 C -10.3923 -6.7499 0.0 0
M  V30 30 C -7.7942 -6.7499 0.0 0
M  V30 31 C -9.0932 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 2 22 24
M  V30 34 2 27 28
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfRfRfbTQDTbRjzVvn^Zjjj`@@@@@`@@@ !B_`CW@hc|bKu~`OC|upJH_Ha}_hC~@H`BbOq~@Ha}b@JH@ha}_`BH@h`BbGu~@H`B_c~H@gx@bGvH_Wx?

>  <Molecule Name>
BTM04008

>  <Molecule Name 2>
BTM04008

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-15-9-10-17-14(11-15)8-7-13-6-5-12-3-1-2-4-16(12)18(13)17/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
KMVPYOOQORYWQL-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(C=3C=4C(C=CC3C=C2)=CC=CC4)C=C1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04008

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QFFZIWXRRBPSQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(C=3C=4C(C=CC3C=C2)=CC=CC4)C=C1

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-15-9-10-17-14(11-15)8-7-13-6-5-12-3-1-2-4-16(12)18(13)17/h1-11,19H

>  <Precursor_InChIKey>
QFFZIWXRRBPSQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 4.5 0.0 0
M  V30 2 C 31.1769 3.7499 0.0 0
M  V30 3 O 29.8778 4.4999 0.0 0
M  V30 4 C 31.1769 2.25 0.0 0
M  V30 5 O 29.8778 1.4999 0.0 0
M  V30 6 C 32.4759 1.5 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 33.7749 2.25 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 O 28.5788 -0.75 0.0 0
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 33.7749 -0.7499 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 31.1769 -2.25 0.0 0
M  V30 15 O 27.2798 1.4999 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRPbcUUUTuUUUUUUP@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM04009

>  <Molecule Name 2>
BTM04009

>  <InChI>
InChI=1S/C28H52O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h23-26,28,30-32H,2-21H2,1H3,(H,33,34)

>  <InChiKey>
UKQZHYGVQJNMQX-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H52O8

>  <Major_Isotope_Mass>
516.366219

>  <ALogP>
-7.4279

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04009

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKMSUNONTOPOIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 0.0 0.0 0
M  V30 2 C 31.1769 -0.75 0.0 0
M  V30 3 O 31.1769 -2.2499 0.0 0
M  V30 4 C 29.8778 0.0 0.0 0
M  V30 5 N 28.5788 -0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 O 27.2798 1.4999 0.0 0
M  V30 8 C 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{a`@B@PqIm[UUUUUUVjZjjjjjj`@@ !B_g~w__A}|Gsp_Wy?|Gsp__A||Owp_OA}|Gsp?_A||Owp_OC}|Gsp?_A||Owp_OC}|Gsp__A|

>  <Molecule Name>
BTM04010

>  <Molecule Name 2>
BTM04010

>  <InChI>
InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

>  <InChiKey>
YQPHTLSGFSVOOM-UHFFFAOYSA-N

>  <SMILES>
C(CCCCCCCCCCCCCCCCCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H47NO3

>  <Major_Isotope_Mass>
397.355594

>  <ALogP>
-6.4623

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04010

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UKMSUNONTOPOIO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCCCCCCCCCCCCCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
UKMSUNONTOPOIO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
340.3341

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.2332 2.266 0.0 0
M  V30 2 C 5.2332 3.7767 0.0 0
M  V30 3 C 3.9249 4.5321 0.0 0
M  V30 4 C 6.5415 4.5321 0.0 0
M  V30 5 Br 2.6166 3.7767 0.0 0
M  V30 6 C 3.9249 6.0428 0.0 0
M  V30 7 O 7.8498 3.7767 0.0 0
M  V30 8 C 6.5415 6.0428 0.0 0
M  V30 9 Br 2.6166 6.7981 0.0 0
M  V30 10 C 5.2332 6.7981 0.0 0
M  V30 11 C 9.1581 4.5321 0.0 0
M  V30 12 Br 7.4786 6.8677 0.0 0
M  V30 13 C 9.1581 6.0428 0.0 0
M  V30 14 C 10.4664 3.7767 0.0 0
M  V30 15 Br 8.0354 6.7633 0.0 0
M  V30 16 C 10.4664 6.7981 0.0 0
M  V30 17 S 10.4664 2.266 0.0 0
M  V30 18 C 11.7747 4.5321 0.0 0
M  V30 19 Br 10.4664 8.3088 0.0 0
M  V30 20 C 11.7747 6.0428 0.0 0
M  V30 21 C 9.1581 1.5107 0.0 0
M  V30 22 Br 13.083 3.7767 0.0 0
M  V30 23 C 9.1581 0.0 0.0 0
M  V30 24 N 7.8498 -0.7553 0.0 0
M  V30 25 C 10.4664 -0.7553 0.0 0
M  V30 26 C 7.8498 -2.266 0.0 0
M  V30 27 O 10.4664 -2.266 0.0 0
M  V30 28 N 11.7747 0.0 0.0 0
M  V30 29 O 6.5415 -3.0214 0.0 0
M  V30 30 C 9.1581 -3.0214 0.0 0
M  V30 31 C 13.083 -0.7553 0.0 0
M  V30 32 C 9.1581 -4.5321 0.0 0
M  V30 33 C 14.3913 0.0 0.0 0
M  V30 34 C 10.4664 -5.2874 0.0 0
M  V30 35 O 15.6997 -0.7553 0.0 0
M  V30 36 O 14.3913 1.5107 0.0 0
M  V30 37 N 11.7747 -4.5321 0.0 0
M  V30 38 C 10.4664 -6.7981 0.0 0
M  V30 39 O 9.1581 -7.5535 0.0 0
M  V30 40 O 11.7747 -7.5535 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBBDlRkDrJJJZIFZJZIGQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !BCMWtbgx[_bPLuW|SCMTLbgx[_am~FpsUL}TLbgx[Lxi~FpsUL}TsuSOULxi~ICOULxi~FsNJL}U~ICOULxhsbgxd_bPsuPrJLxhsuWxd

>  <Molecule Name>
BTM04011

>  <Molecule Name 2>
BTM04011

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)18(17(29)15(7)27)39-19-16(28)8(24)4-10(26)20(19)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WHKAUXVMAHVXPN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04011

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.1118 5.5239 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 8.6602 5.4999 0.0 0
M  V30 5 Br 6.9282 7.4999 0.0 0
M  V30 6 C 8.6602 7.4999 0.0 0
M  V30 7 O 8.6602 4.4999 0.0 0
M  V30 8 C 9.5262 5.9999 0.0 0
M  V30 9 Br 8.6602 8.4999 0.0 0
M  V30 10 C 9.5262 6.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Br 10.3923 5.4999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Br 6.772 5.6952 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 Br 8.6602 2.4999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Br 5.1961 4.5 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBqDlPhHrJJJZIFZJZXiQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !B_alLuSOUCHi~FsNJ_alLuSOU_qLsu[NJ_am~IKOUCMVsuSNJ_am~FsOU_alsuPsULxhLbgx[_bPsuSOULxi~FsOUCMTsuWx[Lxi~ICOU

>  <Molecule Name>
BTM04012

>  <Molecule Name 2>
BTM04012

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)19(18(29)15(7)26)39-20-16(27)8(24)4-12(17(20)28)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
AQHHJSYJSUNSMP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04012

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.085 3.7773 0.0 0
M  V30 2 C 11.7765 4.5328 0.0 0
M  V30 3 C 10.468 3.7773 0.0 0
M  V30 4 C 11.7765 6.0437 0.0 0
M  V30 5 S 10.468 2.2664 0.0 0
M  V30 6 C 9.1595 4.5328 0.0 0
M  V30 7 Br 13.085 6.7992 0.0 0
M  V30 8 C 10.468 6.7992 0.0 0
M  V30 9 C 9.1595 1.5109 0.0 0
M  V30 10 O 7.851 3.7773 0.0 0
M  V30 11 C 9.1595 6.0437 0.0 0
M  V30 12 C 9.1595 0.0 0.0 0
M  V30 13 C 6.5425 4.5328 0.0 0
M  V30 14 Br 8.2249 6.8526 0.0 0
M  V30 15 N 7.851 -0.7554 0.0 0
M  V30 16 C 10.468 -0.7554 0.0 0
M  V30 17 C 5.234 3.7773 0.0 0
M  V30 18 C 6.5425 6.0437 0.0 0
M  V30 19 C 6.5425 0.0 0.0 0
M  V30 20 O 10.468 -2.2664 0.0 0
M  V30 21 N 11.7765 0.0 0.0 0
M  V30 22 Br 5.234 2.2664 0.0 0
M  V30 23 C 3.9255 4.5328 0.0 0
M  V30 24 Br 7.664 6.7724 0.0 0
M  V30 25 C 5.234 6.7992 0.0 0
M  V30 26 O 6.5425 1.5109 0.0 0
M  V30 27 C 5.234 -0.7554 0.0 0
M  V30 28 C 13.085 -0.7554 0.0 0
M  V30 29 Br 2.617 3.7773 0.0 0
M  V30 30 C 3.9255 6.0437 0.0 0
M  V30 31 Br 5.234 8.3101 0.0 0
M  V30 32 C 3.9255 0.0 0.0 0
M  V30 33 C 14.3935 0.0 0.0 0
M  V30 34 C 2.617 -0.7554 0.0 0
M  V30 35 O 15.7021 -0.7554 0.0 0
M  V30 36 O 14.3935 1.5109 0.0 0
M  V30 37 N 2.617 -2.2664 0.0 0
M  V30 38 C 1.3085 0.0 0.0 0
M  V30 39 O 1.3085 1.5109 0.0 0
M  V30 40 O 0.0 -0.7554 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 11
M  V30 41 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@GBbYLid\V^PLP`HXqKLRkDzqClQ{DrJJJIPiJJYQQQSZ[JjJV\JCWPQEEUAMDMQUMS@@@@ !BL}Tsbgx[_bPsuPsUL}TLbcNJ_am~IG|SL}TLbcNJlxi~FpsUL}U~IGxdl}TLu[OU_alLb`rJLxi~Fwx[CMU~I@rJLxhLbgxdCMU~FprJ

>  <Molecule Name>
BTM04013

>  <Molecule Name 2>
BTM04013

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)16(28)19(15(7)27)39-18-10(26)4-9(25)17(29)20(18)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FYJGRCNFIGBZGD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04013

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.8353 3.7697 0.0 0
M  V30 2 C 9.1412 4.5237 0.0 0
M  V30 3 C 10.4471 3.7697 0.0 0
M  V30 4 C 9.1412 6.0316 0.0 0
M  V30 5 S 10.4471 2.2618 0.0 0
M  V30 6 C 11.753 4.5237 0.0 0
M  V30 7 O 7.8353 6.7856 0.0 0
M  V30 8 C 10.4471 6.7856 0.0 0
M  V30 9 C 9.1412 1.5079 0.0 0
M  V30 10 Br 13.0589 3.7697 0.0 0
M  V30 11 C 11.753 6.0316 0.0 0
M  V30 12 C 7.8353 8.2935 0.0 0
M  V30 13 Br 10.2785 7.9563 0.0 0
M  V30 14 C 9.1412 0.0 0.0 0
M  V30 15 C 6.5294 9.0475 0.0 0
M  V30 16 C 9.1412 9.0475 0.0 0
M  V30 17 N 7.8353 -0.7539 0.0 0
M  V30 18 C 10.4471 -0.7539 0.0 0
M  V30 19 Br 5.2235 8.2935 0.0 0
M  V30 20 C 6.5294 10.5554 0.0 0
M  V30 21 Br 10.5314 8.4621 0.0 0
M  V30 22 C 9.1412 10.5554 0.0 0
M  V30 23 C 6.5294 0.0 0.0 0
M  V30 24 O 10.4471 -2.2618 0.0 0
M  V30 25 N 11.753 0.0 0.0 0
M  V30 26 Br 5.2235 11.3093 0.0 0
M  V30 27 C 7.8353 11.3093 0.0 0
M  V30 28 Br 10.4471 11.3093 0.0 0
M  V30 29 O 6.5294 1.5079 0.0 0
M  V30 30 C 5.2235 -0.7539 0.0 0
M  V30 31 C 13.0589 -0.7539 0.0 0
M  V30 32 C 3.9176 0.0 0.0 0
M  V30 33 C 14.3648 0.0 0.0 0
M  V30 34 C 2.6117 -0.7539 0.0 0
M  V30 35 O 15.6707 -0.7539 0.0 0
M  V30 36 O 14.3648 1.5079 0.0 0
M  V30 37 N 2.6117 -2.2618 0.0 0
M  V30 38 C 1.3058 0.0 0.0 0
M  V30 39 O 1.3058 1.5079 0.0 0
M  V30 40 O 0.0 -0.7539 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 20 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 25 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 11
M  V30 41 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@@abVNcd\V^PLP`HdqCLQKDJqIlS[DrJJJIQIFZJJISSJYiJJV\JUKPQEEPUDSQMUMS@@@@ !B_alLuSOUCHi~FsNJ_alLuPsUL}U?DsOUCHjsbgx[CMU~IGxdl}TLu[OUCHhsb`rJLxi~Fwx[_bPLuWxdCHhLb`sUCMU~IGx[CHi~I@sU

>  <Molecule Name>
BTM04014

>  <Molecule Name 2>
BTM04014

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)16(28)19(15(7)27)39-18-9(25)4-10(26)20(17(18)29)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
MIIMAIVVAWGTCB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04014

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.751 6.617 0.0 0
M  V30 2 C 9.1412 6.0316 0.0 0
M  V30 3 C 9.1412 4.5237 0.0 0
M  V30 4 C 10.4471 6.7856 0.0 0
M  V30 5 Br 7.8353 3.7697 0.0 0
M  V30 6 C 10.4471 3.7697 0.0 0
M  V30 7 O 10.4471 8.2935 0.0 0
M  V30 8 C 11.753 6.0316 0.0 0
M  V30 9 S 10.4471 2.2618 0.0 0
M  V30 10 C 11.753 4.5237 0.0 0
M  V30 11 C 9.1412 9.0475 0.0 0
M  V30 12 Br 13.0589 6.7856 0.0 0
M  V30 13 C 9.1412 1.5079 0.0 0
M  V30 14 C 9.1412 10.5554 0.0 0
M  V30 15 C 7.8353 8.2935 0.0 0
M  V30 16 C 9.1412 0.0 0.0 0
M  V30 17 Br 10.4471 11.3093 0.0 0
M  V30 18 C 7.8353 11.3093 0.0 0
M  V30 19 Br 8.0039 7.1228 0.0 0
M  V30 20 C 6.5294 9.0475 0.0 0
M  V30 21 N 7.8353 -0.7539 0.0 0
M  V30 22 C 10.4471 -0.7539 0.0 0
M  V30 23 Br 7.8353 12.8172 0.0 0
M  V30 24 C 6.5294 10.5554 0.0 0
M  V30 25 Br 5.2235 8.2935 0.0 0
M  V30 26 C 6.5294 0.0 0.0 0
M  V30 27 O 10.4471 -2.2618 0.0 0
M  V30 28 N 11.753 0.0 0.0 0
M  V30 29 O 6.5294 1.5079 0.0 0
M  V30 30 C 5.2235 -0.7539 0.0 0
M  V30 31 C 13.0589 -0.7539 0.0 0
M  V30 32 C 3.9176 0.0 0.0 0
M  V30 33 C 14.3648 0.0 0.0 0
M  V30 34 C 2.6117 -0.7539 0.0 0
M  V30 35 O 15.6707 -0.7539 0.0 0
M  V30 36 O 14.3648 1.5079 0.0 0
M  V30 37 N 2.6117 -2.2618 0.0 0
M  V30 38 C 1.3058 0.0 0.0 0
M  V30 39 O 1.3058 1.5079 0.0 0
M  V30 40 O 0.0 -0.7539 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@BmbVEcd\V^PLPcDDBMLPKDRqFlP[DrJJJZIKSJJJZYJV[IJJV\RY]PQDUAQEQSMUMS@@@@ !BiSqS_nh|iPNeO@A~iSqS_nh|zcsjOJTCSGzeOEM~z`OjOEM~zcre@zT|SGzeOJT|Tw{jOEM~iSre@zT|TwyS_jTCiPNeONhCTwzeOJTC

>  <Molecule Name>
BTM04015

>  <Molecule Name 2>
BTM04015

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)16(27)20(15(7)26)39-19-9(25)4-12(17(28)18(19)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
XLYAKGVJGDDDMD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04015

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9012 6.8018 0.0 0
M  V30 2 C 11.7811 6.0461 0.0 0
M  V30 3 C 10.4721 6.8018 0.0 0
M  V30 4 C 11.7811 4.5345 0.0 0
M  V30 5 Br 10.4721 8.3133 0.0 0
M  V30 6 C 9.1631 6.0461 0.0 0
M  V30 7 O 13.0902 3.7788 0.0 0
M  V30 8 C 10.4721 3.7788 0.0 0
M  V30 9 Br 7.8541 6.8018 0.0 0
M  V30 10 C 9.1631 4.5345 0.0 0
M  V30 11 C 14.3992 4.5345 0.0 0
M  V30 12 S 10.4721 2.2672 0.0 0
M  V30 13 C 15.7082 3.7788 0.0 0
M  V30 14 C 14.3992 6.0461 0.0 0
M  V30 15 C 9.1631 1.5115 0.0 0
M  V30 16 Br 15.7082 2.2672 0.0 0
M  V30 17 C 17.0172 4.5345 0.0 0
M  V30 18 Br 13.468 6.8018 0.0 0
M  V30 19 C 15.7082 6.8018 0.0 0
M  V30 20 C 9.1631 0.0 0.0 0
M  V30 21 Br 18.3262 3.7788 0.0 0
M  V30 22 C 17.0172 6.0461 0.0 0
M  V30 23 Br 15.7082 8.3133 0.0 0
M  V30 24 N 7.8541 -0.7557 0.0 0
M  V30 25 C 10.4721 -0.7557 0.0 0
M  V30 26 C 6.5451 0.0 0.0 0
M  V30 27 O 10.4721 -2.2672 0.0 0
M  V30 28 N 11.7811 0.0 0.0 0
M  V30 29 O 6.5451 1.5115 0.0 0
M  V30 30 C 5.236 -0.7557 0.0 0
M  V30 31 C 13.0902 -0.7557 0.0 0
M  V30 32 C 3.927 0.0 0.0 0
M  V30 33 C 14.3992 0.0 0.0 0
M  V30 34 C 2.618 -0.7557 0.0 0
M  V30 35 O 15.7082 -0.7557 0.0 0
M  V30 36 O 14.3992 1.5115 0.0 0
M  V30 37 N 2.618 -2.2672 0.0 0
M  V30 38 C 1.309 0.0 0.0 0
M  V30 39 O 1.309 1.5115 0.0 0
M  V30 40 O 0.0 -0.7557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqM@csDbqBlQkDrJJJZIFIQQZYRjJ[IJJV\RIUPQDTEDTUSMUMS@@@@ !BCHi~I@sULxhLbgx[CHi~I@sU_qLLuWx[LxhLb`sUL}U~ICOUCMU~FsNJLxhLbgx[CMTsuPsU_alLbgx[CMTLuPrJCHi~FwxdCMU~FprJ

>  <Molecule Name>
BTM04016

>  <Molecule Name 2>
BTM04016

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)17(28)20(16(7)27)39-19-12(4-9(25)15(26)18(19)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PLSWCOMZSVBHDR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04016

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.2333 8.309 0.0 0
M  V30 2 C 6.5417 9.0644 0.0 0
M  V30 3 C 7.85 8.309 0.0 0
M  V30 4 C 6.5417 10.5752 0.0 0
M  V30 5 O 7.85 6.7983 0.0 0
M  V30 6 C 9.1584 9.0644 0.0 0
M  V30 7 Br 5.2333 11.3305 0.0 0
M  V30 8 C 7.85 11.3305 0.0 0
M  V30 9 C 9.1584 6.0429 0.0 0
M  V30 10 Br 10.1289 8.478 0.0 0
M  V30 11 C 9.1584 10.5752 0.0 0
M  V30 12 C 9.1584 4.5322 0.0 0
M  V30 13 C 10.4667 6.7983 0.0 0
M  V30 14 Br 10.4667 11.3305 0.0 0
M  V30 15 Br 7.85 3.7768 0.0 0
M  V30 16 C 10.4667 3.7768 0.0 0
M  V30 17 Br 10.6356 8.2246 0.0 0
M  V30 18 C 11.775 6.0429 0.0 0
M  V30 19 S 10.4667 2.2661 0.0 0
M  V30 20 C 11.775 4.5322 0.0 0
M  V30 21 Br 13.0834 6.7983 0.0 0
M  V30 22 C 9.1584 1.5107 0.0 0
M  V30 23 Br 13.0834 3.7768 0.0 0
M  V30 24 C 9.1584 0.0 0.0 0
M  V30 25 N 7.85 -0.7553 0.0 0
M  V30 26 C 10.4667 -0.7553 0.0 0
M  V30 27 C 6.5417 0.0 0.0 0
M  V30 28 O 10.4667 -2.2661 0.0 0
M  V30 29 N 11.775 0.0 0.0 0
M  V30 30 O 6.5417 1.5107 0.0 0
M  V30 31 C 5.2333 -0.7553 0.0 0
M  V30 32 C 13.0834 -0.7553 0.0 0
M  V30 33 C 3.925 0.0 0.0 0
M  V30 34 C 14.3917 0.0 0.0 0
M  V30 35 C 2.6166 -0.7553 0.0 0
M  V30 36 O 15.7001 -0.7553 0.0 0
M  V30 37 O 14.3917 1.5107 0.0 0
M  V30 38 N 2.6166 -2.2661 0.0 0
M  V30 39 C 1.3083 0.0 0.0 0
M  V30 40 O 1.3083 1.5107 0.0 0
M  V30 41 O 0.0 -0.7553 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 11
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@AcjRMklR^QPLQcDdqKLQsDBqD``kDZqLbbbbTLrbafRvbTTvRTTlxTbr`bJFjjjjifjfia@@@ !BT}U~ZuNJ@FMSuWydT}ULbgykTxiLuWydT}U~ZtrJTxiLbdsU_fQ~YDrJSHiLuTrJ_fmLuUOUSMU~ZtrJ_fmLuTsUSHiLbgyk_fQLuWykSHh

>  <Molecule Name>
BTM04017

>  <Molecule Name 2>
BTM04017

>  <InChI>
InChI=1S/C22H19Br8N3O7S/c23-6-3-7(24)13(26)18(12(6)25)40-19-15(28)14(27)16(29)20(17(19)30)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,15,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
HSZNERDPUPUQHD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(=C(C1Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br8N3O7S

>  <Major_Isotope_Mass>
1100.441068

>  <ALogP>
4.8011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04017

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-2-6(16)11(10(20)7(3)17)21-12-8(18)4(14)1-5(15)9(12)19/h1-2H

>  <Precursor_InChIKey>
HQWFMMKREWXIGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.75 0.0 0
M  V30 2 C 2.598 2.25 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 2.598 -0.7499 0.0 0
M  V30 9 C 0.0 -0.7499 0.0 0
M  V30 10 C 5.1961 3.7499 0.0 0
M  V30 11 C 6.4951 1.4999 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 2.598 -2.2499 0.0 0
M  V30 14 O -1.299 0.0 0.0 0
M  V30 15 C 0.0 -2.2499 0.0 0
M  V30 16 O 6.4951 4.4999 0.0 0
M  V30 17 O 3.8971 4.5 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 3.8971 -2.9999 0.0 0
M  V30 20 C 1.299 -2.9999 0.0 0
M  V30 21 O -1.299 -2.9999 0.0 0
M  V30 22 C 3.8971 6.0 0.0 0
M  V30 23 O 5.1961 -2.2499 0.0 0
M  V30 24 O 3.8971 -4.4999 0.0 0
M  V30 25 O 1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 12 18
M  V30 26 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@Hy[pRmzMIefYVY{~]Q]ejBhJfJih`@@ !B_e?HoU\}R@IW?Oy_o`CHOWy@U{uWoTc|_e~H?Dc|U?q~wwy@rCuHOU^}UpIH@l`B

>  <Molecule Name>
BTM04018

>  <Molecule Name 2>
BTM04018

>  <InChI>
InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)

>  <InChiKey>
HIJXKMHXOVKBEK-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10

>  <Major_Isotope_Mass>
356.074347

>  <ALogP>
-0.4938

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04018

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OC

>  <Precursor_InChI>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

>  <Precursor_InChIKey>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.9999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 O 2.598 0.0 0.0 0
M  V30 12 N 3.4641 -1.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 2.598 -1.9999 0.0 0
M  V30 15 C 2.598 -2.9999 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaP@M@Pkp\bbTtRbNTdYjBAbf@@@ !B_c?WoXa}u?rH@gx?_`AHoXb}u?rH@gx?_`BH@ha}_`@

>  <Molecule Name>
BTM04019

>  <Molecule Name 2>
BTM04019

>  <InChI>
InChI=1S/C11H11NO5/c1-17-11(16)8-5-3-2-4-7(8)10(15)12-6-9(13)14/h2-5H,6H2,1H3,(H,12,15)(H,13,14)

>  <InChiKey>
KDIXLHDROHZOBY-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO5

>  <Major_Isotope_Mass>
237.063722

>  <ALogP>
0.4718

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04019

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OC

>  <Precursor_InChI>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

>  <Precursor_InChIKey>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 C -6.5539 0.7225 0.0 0
M  V30 23 C -6.1472 -1.809 0.0 0
M  V30 24 C -7.7295 -0.8954 0.0 0
M  V30 25 C -7.5484 0.827 0.0 0
M  V30 26 C -8.1362 0.018 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 20
M  V30 28 1 21 23
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fewAp@@HIrVkIMrsZ}k\kbUGIVcfuUUU@DA@Q@@@ !BEKn@qjT_wydTNvV_`LXeg}|YECodnroxiQ?_F^h`J?`k~G}~zbBeHBn{its_Im|fj{l

>  <Molecule Name>
BTM04020

>  <Molecule Name 2>
BTM04020

>  <InChI>
InChI=1S/C19H18O7/c20-14-15(21)17(18(23)24)26-19(16(14)22)25-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14-17,19-22H,7H2,(H,23,24)

>  <InChiKey>
WVZANWJQVIEIOY-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C3=C(C2)C=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H18O7

>  <Major_Isotope_Mass>
358.105253

>  <ALogP>
1.4234

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04020

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVUBSZGNXLNTLX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C3=C(C2)C=CC(=C3)O

>  <Precursor_InChI>
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2

>  <Precursor_InChIKey>
PVUBSZGNXLNTLX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
182.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 5.9999 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 7.7942 3.7499 0.0 0
M  V30 9 Cl 12.9903 6.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 Cl 6.4951 5.9999 0.0 0
M  V30 16 C 5.1961 3.7499 0.0 0
M  V30 17 C 6.4951 1.4999 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Cl 3.8971 4.4999 0.0 0
M  V30 20 C 5.1961 2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 Cl 3.8971 1.4999 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 0.0 0.0 0
M  V30 26 N 7.7942 -2.2499 0.0 0
M  V30 27 O 11.6913 1.4999 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 9.0932 -4.5 0.0 0
M  V30 32 C 15.5884 -0.75 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 O 7.7942 -5.25 0.0 0
M  V30 35 N 16.8874 0.0 0.0 0
M  V30 36 C 15.5884 -2.25 0.0 0
M  V30 37 O 14.2894 -3.0 0.0 0
M  V30 38 O 16.8874 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDbE@arHRbFhcHhhiheBheiidiildhiXqHEeAAQAPTUSMUMS@@@@ !BbKu~Oxc|u{vHoXb}_`A~Oxc|b@JH?M\BbKvHoWx@_`BH@h`BupJHoWx@_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04021

>  <Molecule Name 2>
BTM04021

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(25)18(9)26)16-13(5-10(24)19(27)20(16)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VRLIFZJEMPQDIZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04021

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 8.6602 7.4999 0.0 0
M  V30 20 C 6.9282 7.4999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 6.9282 8.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDBEHarHRbFhcHhhiheDXeiidiildhiXqHEeAAQAPTUSMUMS@@@@ !B_`BH@m\BbGu~@Gx@uwvH?M\Bu?sW@gx?bKu~@M^}u{vH?M_|_c~HoWx@uwvH?M_|bOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04022

>  <Molecule Name 2>
BTM04022

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(25)18(9)26)16-10(24)5-13(19(27)20(16)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LXQMMHLZLHSLEH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04022

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 3.4641 4.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 4.3301 7.0 0.0 0
M  V30 22 C 3.4641 5.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 2.598 6.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 11
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH``HdbMHcrHJbIhcHhhheDhkDiieLibdhiXpiEUAATPTEQMMUMS@@@@ !B_`BH?M_|bGu~@Gx@uwvH?Hc|u?sW?M_|_c~H_Wx@u{wWoXc|_c?W?Gx?bGwWoXa}uwu~Oxc|_c~H_Xa}bOrH@gx?_`BH_Wx?bOp

>  <Molecule Name>
BTM04023

>  <Molecule Name 2>
BTM04023

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(26)18(9)27)16-10(24)5-11(25)20(19(16)28)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BKYRAGXOLKYFHE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04023

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 12.9903 2.2499 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 11.6913 1.4999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 15.5884 3.7499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.7499 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbC@arHbbBhcHhhihYhheCeLhildhiYqIxeADPDQQUSMUMS@@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BuwvHo]_|_c~H@gx?u{wWoXb}upI~O}^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04024

>  <Molecule Name 2>
BTM04024

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(26)18(9)27)16-10(24)5-11(25)19(28)20(16)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OZQCZKFRSBBNFY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04024

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHBbD`cHhhiheKEhTeDhildhiXqIyEAAQAAEUSMUMS@@@@ !Bu{wW?Gx?_`CWo]^}bKwW@gx?_c}~Ox`Bu{vH_Xa}_c~H@hb}bOrHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04025

>  <Molecule Name 2>
BTM04025

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-10(24)18(26)20(28)16(9)8-1-3-13(19(27)17(8)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XAPSLJDNNHNGLG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04025

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHBBLhcHhhiheKEidmDhildhiXqIyEAAQAAEUSMUMS@@@@ !B_`BH@m\BbGu~@Gx@uwvH?M\Bu?sW@gx?_`CWo]^}u?q~O}^}uwwW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04026

>  <Molecule Name 2>
BTM04026

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(16-10(24)5-11(25)18(27)19(16)28)17(26)20(9)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IWEPYCYQGXKSSD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04026

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 Cl 11.6913 1.4999 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.7499 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbpHbbBhcHhhiheKDeMeLhildhiXqIxeAAQAAQUSMUMS@@@@ !BbKu~Oxc|u{vHoXb}_`A~Oxc|b@JH?M_|bKu~@Gx@b@JH@m\BbKu~@H`B_c~Ho]^}bKu~Ox`B_c~HoXb}bOrH@gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04027

>  <Molecule Name 2>
BTM04027

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(16-10(24)5-11(25)17(26)19(16)28)20(18(9)27)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XYTOXBDFTOPLAF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04027

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbCHarHBBDh`jHrJJJZFZJZYKZIQSYIQRsbSrJBHajjjjifjfia@@@ !BbGvH@gx?_`BH_]]}bGvH?Gx?_`BH_]_|b@I~Oxc|_`BH_Xa}bOrH?Gx@bOsW?Ha}uwu~@Gx?bOrH@ha}_`BH?M_|bOq~@Ha}_c~H?@

>  <Molecule Name>
BTM04028

>  <Molecule Name 2>
BTM04028

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-2-1-7(14(24)15(8)25)13-16(26)18(28)19(29)20(17(13)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10,16,20H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WFTMTHQPOLJBAG-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=C(Cl)C=C2)Cl)Cl)C(C(=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.6183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04028

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

>  <Precursor_InChIKey>
TZMHVHLTPWKZCI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbEH`HHrJJJZIRiYIQJJ[IJJVLRN^PPTP@UULuTuL@@@ !B_`CW@hc|u{u~@Gx@bKwW?Hc|b@JH@gx?bKvHoWx?bKvH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04029

>  <Molecule Name 2>
BTM04029

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-7-13(24)19(25)20(26)18(12)10-1-3-11(4-2-10)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ILTIKUATNXJBQG-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04029

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Cl 2.598 6.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 11
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hf`Zagod\PH``HdbMHcjHrJJJIQJJiQYQJXiJJVLJAYPPUDDEDtuTuL@@@ !B_X`?_`JH_]^}bKvH@Gx?_c}~@hc|b@IH?C]}upB~@Kx?_`KW_I]}upA~_]\@o`KWOwxBuwwW_]\?_c}~@m^}bGwW@m\?_`

>  <Molecule Name>
BTM04030

>  <Molecule Name 2>
BTM04030

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-12(24)7-13(25)20(19(18)26)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
WSRXBURSPNAAGR-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04030

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 7.7942 6.9999 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 6.9282 7.4999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 6.9282 8.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PH`bHDBEH`jHrJJJZIQEIZIJZ[IJJVLR^QPPTPPQULuTuL@@@ !BupKWoWx@_c?W?M_|b@KWoWx@_`A~`@a}upJH?Hc|u{vHw]\B_c}H_M^}bKwWoWx?upI~O}^}u{wW?M\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM04031

>  <Molecule Name 2>
BTM04031

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-12(24)7-15(19(25)20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)6-5-13(27)22(34)35/h1-4,7,13-14H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
MLDDRZAEBHKXJI-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04031

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 Cl 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 2.598 0.9999 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PH`bHDbE@`jHrJJJZIPiIZIJZ[IJJVLR^QPPTPPQULuTuL@@@ !BbOq~@Hb}u?rH?H`B_c}~@Hb}bGuHoS]}b@J~O{x?bGvW_X`B_c~~Oxa}u{vH_Wx?bOq~Oxa}bGvH?Hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM04032

>  <Molecule Name 2>
BTM04032

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-15(7-12(24)19(25)20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)6-5-13(27)22(34)35/h1-4,7,13-14H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
SRBFCVWQTCBEII-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=CC(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04032

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 7.7942 2.25 0.0 0
M  V30 15 C 6.4951 4.5 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 3.75 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 5.1961 2.25 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 6.4951 -2.9999 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Cl 3.8971 1.5 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@OJ`Rngod\PH``HXbCHaZHrJJJIPiQSIJKSKKJJV\RIMPQDUAPSCUTuL@@@ !Bu?q~@M^}bOsW?Gx?upJHo]^}_`BH?M_|U?pH?Hb}_`C~@Ox@bOsW@hc|rGq~@Hb}_`C~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04033

>  <Molecule Name 2>
BTM04033

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-12(24)7-13(25)19(26)20(18)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ILTDLJOLQMPTFR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04033

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 C 4.3301 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 7
M  V30 38 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHLbG@`JHRbLbbRrbbffRvbTTvRTTlhXl|`@fjjjjfZjZfD@@ !BrOqHwWx@R@IH@g{@R@IHoWz@_m}H@e\BR@IHoWz@_hAH?D`BRKuH?G{_RKuWoTb}_m}H?G{_RKuHoTc|ROq~wwz@RKu~wt`B

>  <Molecule Name>
BTM04034

>  <Molecule Name 2>
BTM04034

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-3-1-9(2-4-10)15-16(24)18(26)19(27)20(17(15)25)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12,16,20H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AAEHEZYOBDKVGI-UHFFFAOYSA-N

>  <SMILES>
ClC1C(=C(C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.1621

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04034

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-8(14)5-9(15)11(16)12(10)17/h1-5H

>  <Precursor_InChIKey>
IOVARPVVZDOPGQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=2
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIDpjSb@@ !BbOrHoWx@_c~H?M_|b@JH_Wx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04035

>  <Molecule Name 2>
BTM04035

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11+,12-,13-,14?/m1/s1

>  <InChiKey>
AIZVFWWATYHWFZ-AXOSZIDASA-N

>  <SMILES>
C1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04035

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=1
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=1
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHQDqJSd@@ !Bu{wW?Gx?_`CWoXb}u{wW@gx?_c?Wo]_|u{wW?Gx?u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04036

>  <Molecule Name 2>
BTM04036

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11-,12+,13-,14?/m1/s1

>  <InChiKey>
AIZVFWWATYHWFZ-WOEFONLRSA-N

>  <SMILES>
[C@@H]1(C([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04036

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=2
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=1
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIBqJSd@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?_c~H_X`BbGvH@gx?bGwWoXa}_c~H?Gx?bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04037

>  <Molecule Name 2>
BTM04037

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10+,11-,12-,13+,14?

>  <InChiKey>
AIZVFWWATYHWFZ-ZMUDOGKXSA-N

>  <SMILES>
[C@@H]1([C@@H](C([C@@H]([C@H]([C@H]1Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04037

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=1
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=2
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHQBpjSd@@ !BbOrHoWx@_c~H?M_|b@JH_Wx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04038

>  <Molecule Name 2>
BTM04038

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11-,12+,13-,14?/m0/s1

>  <InChiKey>
AIZVFWWATYHWFZ-NJNFGBQNSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H](C([C@H]([C@H]1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04038

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=2
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=2
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIDpjKb@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@_`CW?M^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04039

>  <Molecule Name 2>
BTM04039

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11+,12+,13-,14?

>  <InChiKey>
AIZVFWWATYHWFZ-HVENWWNJSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04039

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 14.2894 5.9999 0.0 0
M  V30 16 C 12.9903 8.2499 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 Cl 14.2894 4.4999 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 15.5884 8.2499 0.0 0
M  V30 27 Cl 14.2894 10.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@CD`Xfgod\PH``HdbLhaZHrJJIIIZJIQQJ[KHjJVLBUSPPQUPSPMETuL@@@ !BupI~@M^}b@KW?M_|bKwWo]^}bOsW?Hb}_`A~@M^}b@KW@h`Bb@KW?M_|_`BHoWx@u{wWoX`BbOrHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM04040

>  <Molecule Name 2>
BTM04040

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-13(24)11(5-10)12-6-18(15(26)7-14(12)25)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GHLONJZEQTUTAV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04040

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 8.6602 4.4999 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 5.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 8.6602 5.4999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 C 6.0621 6.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 7.4999 0.0 0
M  V30 24 Cl 5.1961 7.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 37 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GJ`Ragod\PH``Htb@hcjHrJJIIIJJZIJYJZiJJVLBIMPPQTEPSDuTuL@@@ !Bb@I~@Ha}upJH@h`B_`BH_Xb}upJH@gx?b@I~@M^}u{vH_Xa}upI~O}\BbOrH@m^}_`CWo]\BupI~@Gx@u{vH@m\Bu{u~@@

>  <Molecule Name>
BTM04041

>  <Molecule Name 2>
BTM04041

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-13(24)11(5-10)12-6-15(26)18(7-14(12)25)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
YXOAESGCHULRSU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04041

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 Cl 6.4951 6.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 Cl 6.4951 0.0 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 11.6913 1.5 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 12.9903 2.25 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Hn`Vagod\PH`bHDBGH`jHrJJKIIQJISIJF[IJJVL\AYPPEPTEELuTuL@@@ !B_`BH?M\BbKu~@Gx@upKW@gx@u{vH?M\BupJHoWx@_`CWoWx@upKW@m\BbOsW?Gx@u{u~@M\BupKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04042

>  <Molecule Name 2>
BTM04042

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-13(24)11(5-10)12-6-14(25)15(26)7-18(12)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
NBJFZSRFANCSIU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04042

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 C 9.5262 3.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbCH`HHrJJKIZJKKIQJJ[IJJVL\N^PPEA@UULuTuL@@@ !BbKu~Oxc|u{vH_Xa}b@JH@hb}_c~H?M^}bGvH_Xc|bOrHoX`BbKu~@Hc|u?rH?Gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04043

>  <Molecule Name 2>
BTM04043

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-13-2-1-10(5-11(13)12-6-15(25)16(26)7-14(12)24)36-9-18(21(33)28-8-20(31)32)29-19(30)4-3-17(27)22(34)35/h1-2,5-7,17-18H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ABUPKVOLYITRAU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04043

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 5.5 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 4.0 0.0 0
M  V30 4 C 2.598 4.0 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 C 2.598 3.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 Cl 1.732 2.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 S 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 -0.4999 0.0 0
M  V30 18 Cl 1.732 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -1.4999 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 4.3301 -1.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 4.3301 -2.9999 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 3.4641 -3.4999 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 2.598 -2.9999 0.0 0
M  V30 34 C 3.4641 -4.4999 0.0 0
M  V30 35 O 4.3301 -5.0 0.0 0
M  V30 36 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbC@bJHrJJKIZJIIHqJJ[IJJVL\NAPPEAAEULuTuL@@@ !B_`BH?M\BbKu~@Gx@upKW@gx@bOsW?Hb}_`A~@Hc|upKW@hb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04044

>  <Molecule Name 2>
BTM04044

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-3-18(12(5-10)11-6-14(25)15(26)7-13(11)24)36-9-17(21(33)28-8-20(31)32)29-19(30)4-2-16(27)22(34)35/h1,3,5-7,16-17H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
AMPUVYBYYZAONY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04044

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C=C(C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <Precursor_InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 8.6602 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.0621 4.0 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 Br 5.1961 4.5 0.0 0
M  V30 12 C 10.3923 2.4999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Br 10.3923 1.4999 0.0 0
M  V30 16 C 11.2583 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 11.2583 3.9999 0.0 0
M  V30 20 Br 10.3923 5.4999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Br 12.1243 4.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidRAe`XRZPLPPHTqGLSKDZqLbbbRbTQbVRbrffrRbecD`RTDEDEAEULuTuL@@@ !BbGu~Oxc|u{vH_Xa}_c}~Oxc|b@KWoXa}bKwW?Gx?_c~H@ha}bGu~@Hb}_c~H@gx?b@JHoWx@bKvH@hc|_`A~@Hb}u?rH?Hb}_`@

>  <Molecule Name>
BTM04045

>  <Molecule Name 2>
BTM04045

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-13(27)20(37-16-6-11(25)10(24)5-12(16)26)17(4-9)38-8-15(21(34)29-7-19(32)33)30-18(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VDXNZGIEIRQWOB-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.2068

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04045

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 O 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 6.0 0.0 0
M  V30 9 Br 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 6.0621 7.0 0.0 0
M  V30 13 C 5.1961 5.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Br 6.9282 7.4999 0.0 0
M  V30 16 C 5.1961 7.5 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 4.3301 7.0 0.0 0
M  V30 20 Br 3.4641 5.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Br 3.4641 7.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidRAe`XRZPLPSDTBGLSKDZqLbbbRbTJbVRbrffrRbecD`RTDEDEAEULuTuL@@@ !B_`CW?Hc|u{u~@Gx@upKW@h`Bb@KW_Wx@bKu~O}\BupJH@gx@_`BHoWx@upJH?M\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04046

>  <Molecule Name 2>
BTM04046

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-5-12(25)17(6-11(10)24)37-20-13(26)3-9(4-14(20)27)38-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MCHMTQLIQGZNEQ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04046

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 1.5 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 C 4.3301 3.0 0.0 0
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 2.598 4.0 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Br 5.1961 4.5 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Br 1.732 4.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 Br 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Br 8.6602 4.4999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPLPSDTqK@aKDJqLbbbRbTlRRRtrbfrRbecDgdTDEDDDUULuTuL@@@ !B_c~Ho]^}bOq~Owx?bKvHo]^}u{vH?Gx?_`BHoXb}bOq~Owx?_`BHoX`BupJHo]]}_`A~Oxc|bOrHoWx@bOsW@h`B_`BHoWx?bOp

>  <Molecule Name>
BTM04047

>  <Molecule Name 2>
BTM04047

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-12(26)20(13(27)4-9)37-16-5-10(24)11(25)6-17(16)38-8-15(21(34)29-7-19(32)33)30-18(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
TXDHWQYBVDUQPP-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(Br)C=C(C(OC=2C(Br)=CC(Br)=CC2Br)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04047

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 11.25 0.0 0
M  V30 2 C 11.6913 10.5 0.0 0
M  V30 3 C 11.6913 8.9999 0.0 0
M  V30 4 C 12.9903 11.2499 0.0 0
M  V30 5 O 10.3923 8.25 0.0 0
M  V30 6 C 12.9903 8.2499 0.0 0
M  V30 7 C 14.2894 10.5 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 Br 12.9903 6.7499 0.0 0
M  V30 10 C 14.2894 9.0 0.0 0
M  V30 11 Br 15.5884 11.25 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 Br 7.7942 6.75 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 11.6913 4.4999 0.0 0
M  V30 17 C 10.3923 3.7499 0.0 0
M  V30 18 Br 12.9903 3.7499 0.0 0
M  V30 19 S 10.3923 2.25 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPLPSDTqKLRKDRBLbbbRbTlVRrTRbfrRbecDg`TDEDDAUULuTuL@@@ !B_`CW@h`Bu{u~@Gx@upKW@h`Bb@KW_Wx@_c?W@m\B_`A~@M\Bu{wW@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04048

>  <Molecule Name 2>
BTM04048

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-12(26)20(13(27)4-9)37-16-5-11(25)17(6-10(16)24)38-8-15(21(34)29-7-19(32)33)30-18(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZZJZWBCCIJKNKZ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04048

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 5.4999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 9.5262 3.9999 0.0 0
M  V30 4 C 11.2583 3.9999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 C 11.2583 2.9999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 Br 8.6602 2.4999 0.0 0
M  V30 10 C 10.3923 2.4999 0.0 0
M  V30 11 Br 12.1243 2.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Br 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Br 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPLPSDTqKLRHHRqLbbbRbTlVRVTRbfrRbecDg`TDEDDAUULuTuL@@@ !BupKW_Wx@_c?W@m\Bu{wWoWx@_`A~O}_|bKwWo]^}u?sW@m^}u{wW@m^}_`A~Ox`BupJHo]^}u{u~O}\Buwu~@M^}upI~Oxb}u{t

>  <Molecule Name>
BTM04049

>  <Molecule Name 2>
BTM04049

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-3-12(26)20(13(27)4-9)37-16-6-17(11(25)5-10(16)24)38-8-15(21(34)29-7-19(32)33)30-18(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JSSJTPCRTUFTNB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04049

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 12.75 0.0 0
M  V30 2 C 7.7942 11.25 0.0 0
M  V30 3 C 9.0932 10.5 0.0 0
M  V30 4 C 6.4951 10.5 0.0 0
M  V30 5 Br 10.3923 11.25 0.0 0
M  V30 6 C 9.0932 9.0 0.0 0
M  V30 7 C 6.4951 9.0 0.0 0
M  V30 8 C 7.7942 8.25 0.0 0
M  V30 9 Br 5.1961 8.25 0.0 0
M  V30 10 O 7.7942 6.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Br 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Br 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Br 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelYImhTZVPLPcDDqKLSsDbBBlSHhhleeEEMBeheEMdeEKFN@dhHBijjjjfZjZfD@@ !BbKvH?Gx?_`BHoXb}_c}~Oxb}b@JHoWx@_c~H@m\Bb@JHoWx@bOrH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04050

>  <Molecule Name 2>
BTM04050

>  <InChI>
InChI=1S/C22H21Br6N3O7S/c23-8-3-10(25)15(5-9(8)24)38-19-11(26)4-12(27)20(18(19)28)39-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,11,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JATAZMCXJWKFPF-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(Br)C=C(Br)C(OC2=C(Br)C(C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br6N3O7S

>  <Major_Isotope_Mass>
944.620044

>  <ALogP>
3.9822

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04050

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(Br)C=C(Br)C(OC=2C(Br)=CC(Br)=CC2Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

>  <Precursor_InChIKey>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 2.5 0.0 0
M  V30 2 C 9.5262 3.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 9.5262 4.0 0.0 0
M  V30 5 C 7.7942 3.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 8.6602 4.5 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 7.7942 1.0 0.0 0
M  V30 11 C 10.3923 1.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 Cl 6.9282 1.5 0.0 0
M  V30 14 S 7.7942 0.0 0.0 0
M  V30 15 C 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.4999 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 11.2583 0.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 12.1243 -0.4999 0.0 0
M  V30 21 N 6.0621 1.0 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 5.1961 1.5 0.0 0
M  V30 24 O 4.3301 0.0 0.0 0
M  V30 25 N 5.1961 -1.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 5.1961 2.5 0.0 0
M  V30 28 C 6.0621 -1.9999 0.0 0
M  V30 29 C 4.3301 3.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 4.3301 4.0 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 5.1961 4.5 0.0 0
M  V30 35 C 3.4641 4.5 0.0 0
M  V30 36 O 2.598 4.0 0.0 0
M  V30 37 O 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FB@Bah^io`\RPH`rHlBLhcHhhdhXheedieEMdeEKFNOHhBB`hHjifjfi`@@@ !Boc|HO]^}ok~H_Gz?u{w~@@`}upJHoKx?bGpA@@D@BCwHoHa|@P@HO_x@bGpw@ha|?`@HO_x@bGrH_@`}BCw~@Kx?bGs~@@`}

>  <Molecule Name>
BTM04051

>  <Molecule Name 2>
BTM04051

>  <InChI>
InChI=1S/C24H26Cl3N3O6S/c25-14-7-5-13(6-8-14)21(15-3-1-2-4-16(15)26)22(27)37-12-18(23(34)29-11-20(32)33)30-19(31)10-9-17(28)24(35)36/h1-8,17-18,21-22H,9-12,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
IKSYMCFIYDZHJM-UHFFFAOYSA-N

>  <SMILES>
C(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26Cl3N3O6S

>  <Major_Isotope_Mass>
589.06079

>  <ALogP>
2.6427

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04051

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWBOIMRXGHLCPP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

>  <Precursor_InChIKey>
JWBOIMRXGHLCPP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
317.9536

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 -1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 -2.0 0.0 0
M  V30 7 C 5.9392 -2.1691 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 4.538 -2.9781 0.0 0
M  V30 11 C 5.5325 -3.0826 0.0 0
M  V30 12 C 6.9338 -2.0646 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 6.1203 -3.8916 0.0 0
M  V30 16 C 7.5216 -2.8736 0.0 0
M  V30 17 C 1.732 -1.4999 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 7.1148 -3.7871 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O 7.7026 -4.5961 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 8
M  V30 33 1 10 11
M  V30 34 1 14 17
M  V30 35 1 16 19
M  V30 36 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPM@@@DIHbjackgolbbTTRbVRRJTrbfTUGDbe`WbTvsTpP@AEUUTuPP@@ !BbGvH?Gx?bKvHoSmK_c~H@if_Th?_chb}RKtSIqOGROrH?M|NbGtSI?C|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM04052

>  <Molecule Name 2>
BTM04052

>  <InChI>
InChI=1S/C21H16O11/c22-7-1-3-9-11(5-7)30-17-10-4-2-8(6-12(10)31-20(28)13(9)17)29-21-16(25)14(23)15(24)18(32-21)19(26)27/h1-6,14-16,18,21-25H,(H,26,27)

>  <InChiKey>
WZEVWRLYSSTZNT-UHFFFAOYSA-N

>  <SMILES>
C12=C(OC3=C1C=CC(O)=C3)C=4C=CC(=CC4OC2=O)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H16O11

>  <Major_Isotope_Mass>
444.069261

>  <ALogP>
1.436

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04052

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(OC3=C1C=CC(O)=C3)C=4C=CC(=CC4OC2=O)O

>  <Precursor_InChI>
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

>  <Precursor_InChIKey>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0371

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.2341 -3.5315 0.0 0
M  V30 2 C 4.8218 -2.7225 0.0 0
M  V30 3 O 5.8164 -2.827 0.0 0
M  V30 4 C 4.4151 -1.809 0.0 0
M  V30 5 C 6.4042 -2.018 0.0 0
M  V30 6 C 5.0029 -1.0 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 5.9974 -1.1045 0.0 0
M  V30 9 C 7.3987 -2.1226 0.0 0
M  V30 10 O 4.4151 -0.1909 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 C 6.5852 -0.2955 0.0 0
M  V30 14 C 7.9865 -1.3135 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -1.4999 0.0 0
M  V30 17 C 7.5797 -0.4 0.0 0
M  V30 18 O 8.981 -1.4181 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 8
M  V30 33 1 10 11
M  V30 34 1 14 17
M  V30 35 1 16 19
M  V30 36 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RPM@@@DIHljackgolbbTTRbVRRjTRbfTUGDbe`WbTvsTpP@AEUUTuPP@@ !BBKtH_Gz?BKtHo[oK_k|H_Ie_td|?c`b}bKvSiyLgbGpH_C~Ndz\?ceMgc]@?clsh_xzSixwPSUCRSs~NOxx

>  <Molecule Name>
BTM04053

>  <Molecule Name 2>
BTM04053

>  <InChI>
InChI=1S/C21H16O11/c22-7-1-3-10-11(5-7)31-20(28)13-9-4-2-8(6-12(9)30-17(10)13)29-21-16(25)14(23)15(24)18(32-21)19(26)27/h1-6,14-16,18,21-25H,(H,26,27)

>  <InChiKey>
OXKUMWOPAIWRNY-UHFFFAOYSA-N

>  <SMILES>
C12=C(OC3=C1C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C=5C=CC(=CC5OC2=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H16O11

>  <Major_Isotope_Mass>
444.069261

>  <ALogP>
1.436

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04053

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(OC3=C1C=CC(O)=C3)C=4C=CC(=CC4OC2=O)O

>  <Precursor_InChI>
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

>  <Precursor_InChIKey>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0371

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 9.0932 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|BHh`jHrJJJZXqQSQHzIQSYIQRsbPIJBHbBHbjifjfi`@@@ !B_]\?_`KW_Xb}upA~o]\?_`KW?M^}upA~OwxBu?rH@m]}upA~@Gx@_orH@Gz}bOrHOw{|bKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM04054

>  <Molecule Name 2>
BTM04054

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(16(26)19(29)18(8)28)15-17(27)9(24)4-10(25)20(15)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
JIGZAWNEEFZRRJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04054

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 Cl 8.6602 2.4999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 5.1961 4.5 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|bHhcHHrJJJZXqQSSEJIQSYIQRsbPIJBHbBHbjifjfi`@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upI~@M^}b@KW?Gx?u?q~@M^}u{wW@m^}u?q~Owx@bKwWoX`BupKW?Gx@u{wW@gx?upKWoWx@b@KW@`

>  <Molecule Name>
BTM04055

>  <Molecule Name 2>
BTM04055

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(16(25)20(29)18(8)27)15-17(26)9(24)4-12(19(15)28)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
BFAPUJFBSNADAV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04055

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 14.2894 5.9999 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 14.2894 4.4999 0.0 0
M  V30 17 C 15.5884 6.75 0.0 0
M  V30 18 Cl 11.6913 9.0 0.0 0
M  V30 19 C 14.2894 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 16.8874 6.0 0.0 0
M  V30 23 C 15.5884 8.25 0.0 0
M  V30 24 Cl 14.2894 10.5 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LelYmhTZVPH`bHXbA@crHbbJhcjHrJJJZYZIQQSSIRsYIQRsbQIjBHb`hbhifjfi`@@@ !B@m^}upA~Ow{|upJH?M^}upA~@Gx?_osW@hb}u{wW@Gz}b@A~OwxBupKW@h`BbKwW@Gz}upKWOwxBu{wWo]\?_c}~@m^}bKwW@m\?_`

>  <Molecule Name>
BTM04056

>  <Molecule Name 2>
BTM04056

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-9(24)18(27)15(17(8)26)7-3-12(19(28)20(29)16(7)25)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QGLYJCYZZYBAGV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04056

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 11.6913 9.0 0.0 0
M  V30 14 C 9.0932 9.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 12.9903 8.2499 0.0 0
M  V30 17 C 11.6913 10.4999 0.0 0
M  V30 18 Cl 7.7942 8.25 0.0 0
M  V30 19 C 9.0932 10.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 12.9903 11.2499 0.0 0
M  V30 23 C 10.3923 11.25 0.0 0
M  V30 24 Cl 7.7942 11.25 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LelYmhTZVPH`bHXBMHcrHbbJhcjHrJJJZIJ[QQSSIRsYIQRsbQIjBHb`hbhifjfi`@@@ !B_`CW?Hc|u{u~@Hb}_`CW@h`BbOrH@gx@u{vHoX`Bu?q~O}_|bOq~Owx@u{wWoXb}u{vHoWx?bOq~Oxb}bKvH?H`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04057

>  <Molecule Name 2>
BTM04057

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-9(24)18(28)15(17(8)27)7-3-10(25)20(19(29)16(7)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
XRCNNWKMDAJIAX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.182

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04057

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 Cl 11.6913 8.9999 0.0 0
M  V30 24 C 14.2894 8.9999 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 Cl 16.8874 5.9999 0.0 0
M  V30 29 C 15.5884 8.2499 0.0 0
M  V30 30 Cl 14.2894 10.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 17 24
M  V30 24 2 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@KLlTahTZVPH``HXbIH`jHZbMhbzHrJJJIPyQQJJJJ[SYUQRsaShzBHhj`fbFhjfi`@@@ !BbOq~@Hb}u?rH?Gx?b@KWoWx@bKwW?Hc|u{u~@Hb}_`CW?Hc|u?q~Ox`Bu?rH?Gx@u{u~@Ha}_`A~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04058

>  <Molecule Name 2>
BTM04058

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(15-17(27)9(24)4-10(25)18(15)28)16(26)20(19(8)29)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
POPFHEOCPRGVDH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04058

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -0.4999 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 Cl 7.7942 0.9999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 C 6.9282 -1.5 0.0 0
M  V30 23 O 5.1961 -1.4999 0.0 0
M  V30 24 N 4.3301 0.0 0.0 0
M  V30 25 Cl 11.2583 2.9999 0.0 0
M  V30 26 C 10.3923 1.4999 0.0 0
M  V30 27 Cl 9.5262 0.0 0.0 0
M  V30 28 O 6.0621 -2.0 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 3.4641 -0.4999 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 3.4641 -1.4999 0.0 0
M  V30 33 C 8.6602 -3.5 0.0 0
M  V30 34 O 2.598 -1.9999 0.0 0
M  V30 35 O 4.3301 -2.0 0.0 0
M  V30 36 N 9.5262 -3.0 0.0 0
M  V30 37 C 8.6602 -4.5 0.0 0
M  V30 38 O 7.7942 -5.0 0.0 0
M  V30 39 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@ONlVmhTZVPH`bHXBAHbJHrbAhaZHrJJJZIEQQQQJZYSMIQRsbPjZBHbhJbIhfjfi`@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@M_|bOsW@m^}_`BHoWx@u{u~@M\Bb@KW@h`BupKW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04059

>  <Molecule Name 2>
BTM04059

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(15-16(26)9(24)4-10(25)17(15)27)20(19(29)18(8)28)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
OSFMSWNHGDXIPF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04059

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 C 8.6602 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 9.5262 0.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 9.5262 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 Cl 6.9282 5.4999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 5.1961 2.4999 0.0 0
M  V30 22 Cl 5.1961 4.5 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 6.9282 -0.5 0.0 0
M  V30 25 C 5.1961 -0.4999 0.0 0
M  V30 26 C 6.9282 -1.5 0.0 0
M  V30 27 O 5.1961 -1.4999 0.0 0
M  V30 28 N 4.3301 0.0 0.0 0
M  V30 29 O 6.0621 -1.9999 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 3.4641 -0.4999 0.0 0
M  V30 32 C 7.7942 -3.0 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 8.6602 -3.5 0.0 0
M  V30 35 O 1.732 -0.4999 0.0 0
M  V30 36 O 2.598 1.0 0.0 0
M  V30 37 N 9.5262 -3.0 0.0 0
M  V30 38 C 8.6602 -4.5 0.0 0
M  V30 39 O 7.7942 -5.0 0.0 0
M  V30 40 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PHabHDbCHbrH|BHh`jHjbLbbbbbeTTLRrLRbfrRbegD`RTAQCUUUUTsUSTp`@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H?M^}u{vH_Wx@bGu~Ox`BbOrH?Hb}_`BH@m\BbKwWoWx@_c~H?Hc|bKu~@Hc|u?rH?Gx@bKu~Oxc|

>  <Molecule Name>
BTM04060

>  <Molecule Name 2>
BTM04060

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-6-3-7(24)15(26)12(14(6)25)13-16(27)17(28)18(29)19(30)20(13)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,17,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
ZAVDWYGGSLNIAT-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C(Cl)=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.1553

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04060

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-1-3(8(16)12(20)11(4)19)7-9(17)5(14)2-6(15)10(7)18/h1-2H

>  <Precursor_InChIKey>
HJBYDWKNARZTMJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcrHbBLbbbbbcbtQRbTTvRTTlxd\B`JHBBJjfZjZf@@@ !BbOq~@Ha}b@KW@gx?b@I~@Ha}_`CWoX`Bu?sW?Gx@u{wWo]\Bu{wW@gx?u{vHo]^}_c?W@gx?u{wWo]\Bu?q~Owx@u{u~O}\B

>  <Molecule Name>
BTM04061

>  <Molecule Name 2>
BTM04061

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-1-2-12(24)20(27)18(11)10-5-9(6-13(25)19(10)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HCHKYGNRXNLZOD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04061

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcpHbbLbbbbbcbtRJbTTvRTTlxd\B`JHBBJjfZjZf@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@Gx?bOrH?Ha}_`A~@Hc|bGvH?Gx?bGwWoXa}_c~H@gx?bGvH_Xc|bOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04062

>  <Molecule Name 2>
BTM04062

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-10(18-11(24)1-2-12(25)20(18)27)19(26)15(6-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RSAAKWFCLZABAX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04062

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.7499 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 7.7942 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 Cl 10.3923 8.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 12.9903 -2.25 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 14.2894 -2.9999 0.0 0
M  V30 33 O 11.6913 -3.0 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@`JHRbLbbbbbcbRbUbTTvRTTlxd\b`JHBBbjfZjZf@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}_`A~@H`Bb@KW@m_|bKvH@gx?bKwWoXb}_c~H?Gx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04063

>  <Molecule Name 2>
BTM04063

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-10(18-11(24)1-2-12(25)19(18)27)20(13(26)6-9)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AFZNNSMFKVSQHR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04063

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 6.4951 4.5 0.0 0
M  V30 12 C 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 6.4951 6.0 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 Cl 3.8971 4.5 0.0 0
M  V30 19 C 5.1961 2.25 0.0 0
M  V30 20 Cl 6.4951 0.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.25 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 3.8971 -4.5 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDBKHbJHrbLbbbbbatRtReTTvRTTlxd|R`JHB`hjfZjZf@@@ !Bu?sW_Wx@u?q~Oxc|u?sWoWx@uwvHo]_|u?q~Owx?u{wWoXb}bKwW?Gx?u{vHo]^}_c?W?Gx?u{wWo]_|u?q~Owx@u{u~O}_|

>  <Molecule Name>
BTM04064

>  <Molecule Name 2>
BTM04064

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-10(19(26)12(25)6-9)18-15(3-1-11(24)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BHMZEPBNFDJSGO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04064

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 9.5262 2.9999 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 11.2583 3.9999 0.0 0
M  V30 19 C 10.3923 5.4999 0.0 0
M  V30 20 Cl 9.5262 6.9999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHa`HDbKHbJHrbLbbbbbblRtReTTvRTTlxd|R`JHB`hjfZjZf@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@M^}_c~H@h`Bu?rH_Wx@_`CWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04065

>  <Molecule Name 2>
BTM04065

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-10(19(26)12(25)6-9)18-11(24)1-3-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ASUGZARHSSHZHU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04065

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 8.6602 2.4999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 10.3923 1.4999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 C 9.5262 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 9.5262 0.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbC@arHbbLbbbfTrbfTIbTTvRTTlxD|R`b@JHhjfZjZf@@@ !BupI~@M]}bOsW?Gx?u?sW_]]}bKwW@m\B_c~H?Gx?u{wWoXb}upKWoWx@upJH@m\B_`CWoWx@upKW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04066

>  <Molecule Name 2>
BTM04066

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-10(19(27)13(26)6-9)18-11(24)1-2-12(25)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CSXJWJCGEAWPDL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04066

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 C 12.9903 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 11.6913 1.4999 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHapHBbLhcHhhhhhxihd]DhildhiYqIyE@TPuUUUSMUMSB@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}_`CWoWx@bOsW?M\BupKWo]\B_c?WoXb}u{u~O}_|_c?Wo]^}u?sW@gx?_`CWoWx?u?p

>  <Molecule Name>
BTM04067

>  <Molecule Name 2>
BTM04067

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-1-2-9(24)18(27)16(8)17-19(28)10(25)5-11(26)20(17)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,10,12-13,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LKSQFAWHPRDGRQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04067

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 3.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHtbCHarHBBDhcHhhieLhhYdUDhildhiYpIyEADCUUUUSMUMSB@@@ !Bu{wW?Gx?_`CWoXb}u{u~Ox`B_c?WoWx@bGwWoXa}b@I~Owx?bKvH@hb}_`A~O}\Bb@KWoXb}bKu~Oxc|bKu~@Hb}b@I~O}^}bKt

>  <Molecule Name>
BTM04068

>  <Molecule Name 2>
BTM04068

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-3-9(18(26)10(24)4-8)17-19(27)11(25)5-14(20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-14,19H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
MTKOPVVWYYLHRV-UHFFFAOYSA-N

>  <SMILES>
C1(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04068

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-6(11(17)9(16)4-5)10-7(14)1-2-8(15)12(10)18/h1-4H

>  <Precursor_InChIKey>
UUTNFLRSJBQQJM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.2499 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 7.7942 -5.25 0.0 0
M  V30 29 C 7.7942 -6.75 0.0 0
M  V30 30 C 6.4951 -7.5 0.0 0
M  V30 31 C 6.4951 -9.0 0.0 0
M  V30 32 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTsUU@HMHt@ !BU?qWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@gy@R@I~PD`B_dAH@gy@R@H

>  <Molecule Name>
BTM04069

>  <Molecule Name 2>
BTM04069

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h7-10,19-22,24,26-28H,2-6,11-17H2,1H3,(H,29,30)/b8-7+,10-9-

>  <InChiKey>
CXOCCLBJLRJECE-GOJKSUSPSA-N

>  <SMILES>
C(CCCCCCC\C=C/C=C/CCCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-3.1011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04069

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

>  <Precursor_InChIKey>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.2499 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 9.0932 -4.5 0.0 0
M  V30 20 C 7.7942 -5.25 0.0 0
M  V30 21 C 7.7942 -6.75 0.0 0
M  V30 22 C 6.4951 -7.5 0.0 0
M  V30 23 C 6.4951 -9.0 0.0 0
M  V30 24 C 5.1961 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjifjhBGHX !B_c?W_Xa}b@JH_Wx?b@JH_X`BbGvH@ha}b@JH_X`B_`BH@gx@b@I~@H`B_`BH@`

>  <Molecule Name>
BTM04070

>  <Molecule Name 2>
BTM04070

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h7-10H,2-6,11-18H2,1H3,(H,21,22)(H,23,24)/b8-7+,10-9-

>  <InChiKey>
SNIFUHPKFVZDOZ-GOJKSUSPSA-N

>  <SMILES>
C(CCCCCCC\C=C/C=C/CCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-2.1355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04070

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-

>  <Precursor_InChIKey>
JBYXPOFIGCOSSB-GOJKSUSPSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0 CFG=1
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0 CFG=1
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0 CFG=1
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0 CFG=2
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0 CFG=1
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.0159 4.8478 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=2
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.6882 2.7787 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 17 19 CFG=1
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 9 11
M  V30 40 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\FI@JidQe`XRZPH`bHXbIHcRHLbOHbHHRbLbbbdttVLVVTRbfrRbeeG@bc`TuUUUUUULuTuMTqaJHIEEY@d@@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_qLVxvgcyjgcuPIikMM~dwYikIMvtjIikLqqZZsRhiMvtjIikFfldwZS]mJbc^uikMJbdwX

>  <Molecule Name>
BTM04071

>  <Molecule Name 2>
BTM04071

>  <InChI>
InChI=1S/C20H21Cl8N3O6S/c21-11-9-10(19(26)15(24)14(23)18(9,25)20(19,27)28)13(12(11)22)38-4-6(16(35)30-3-8(33)34)31-7(32)2-1-5(29)17(36)37/h5-6,9-13H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,12+,13?,18+,19-/m0/s1

>  <InChiKey>
UUCVRBOPRRBXLH-XZANNLPMSA-N

>  <SMILES>
[C@]12([C@H]3[C@H](C([C@@H]([C@@H]3Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@](C1(Cl)Cl)(Cl)C(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O6S

>  <Major_Isotope_Mass>
710.865928

>  <ALogP>
1.2705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04071

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCHOKXCPKDPNQU-KCCZGPNFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]3[C@H]([C@H](Cl)[C@@H]([C@@H]3Cl)Cl)[C@](C1(Cl)Cl)(Cl)C(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5+,8+,9-

>  <Precursor_InChIKey>
OCHOKXCPKDPNQU-KCCZGPNFSA-N

>  <Precursor_Major_Isotope_Mass>
439.7587

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0 CFG=2
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0 CFG=2
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0 CFG=2
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0 CFG=1
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0 CFG=2
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.0159 4.8478 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=1
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.6882 2.7787 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 17 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 9 11
M  V30 40 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\FI@JidQe`XRZPH`bHXbIHcRHLbOHbHHRbLbbbdttVLVVTRbfrRbeeG@bc`TuUUUUUULuTuMTq`jDHeIX`h@@ !Bavu~Cx]bvFvG[WxpmZ~G[WxOavJs_?^Nu}kWaXUH`unEUp}~mzfEU{^icLnEU?CfaU^Lr{^icLnEUxUWmzfwjXsKtyREUxsKmzd

>  <Molecule Name>
BTM04072

>  <Molecule Name 2>
BTM04072

>  <InChI>
InChI=1S/C20H21Cl8N3O6S/c21-11-9-10(19(26)15(24)14(23)18(9,25)20(19,27)28)13(12(11)22)38-4-6(16(35)30-3-8(33)34)31-7(32)2-1-5(29)17(36)37/h5-6,9-13H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,12+,13?,18+,19-/m1/s1

>  <InChiKey>
UUCVRBOPRRBXLH-BOGKLXJKSA-N

>  <SMILES>
[C@]12([C@H]3[C@H]([C@H](Cl)[C@@H](C3SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)[C@](C1(Cl)Cl)(Cl)C(=C2Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O6S

>  <Major_Isotope_Mass>
710.865928

>  <ALogP>
1.2705

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04072

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OCHOKXCPKDPNQU-KCCZGPNFSA-N

>  <Precursor_SMILE>
[C@]12([C@H]3[C@H]([C@H](Cl)[C@@H]([C@@H]3Cl)Cl)[C@](C1(Cl)Cl)(Cl)C(=C2Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5+,8+,9-

>  <Precursor_InChIKey>
OCHOKXCPKDPNQU-KCCZGPNFSA-N

>  <Precursor_Major_Isotope_Mass>
439.7587

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 10.3923 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 9.0932 -4.5 0.0 0
M  V30 37 C 10.3923 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|BHh`jHrJJJZXqQSQEZIQSYIQRsbPIJBHbBHbjifjfi`@@@ !B_]\?_`KWoXb}upA~o]\?_`KW?M^}upA~OwxBu?rH@m]}upA~@G{|u?rH@Gz}bOrHOw{|bKvH@Gz}bOrH?H`@_`A~oX`Bu?rHoX`@_`

>  <Molecule Name>
BTM04073

>  <Molecule Name 2>
BTM04073

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-3-7(16(25)20(29)18(8)27)15-12(4-9(24)17(26)19(15)28)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
LZLRBRZJLVMPDL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04073

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 Cl 8.6602 4.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|bHhcHHrJJJZXqQSRiJIQSYIQRsbPIJBHbBHbjifjfi`@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWoXa}u{wW?Gx?uwwW@m]}upI~O}]}bKwW_Wx?upI~O}]}uwwW@m_|_c}~@M]}_c?W@`

>  <Molecule Name>
BTM04074

>  <Molecule Name 2>
BTM04074

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-12(18(27)19(28)15(8)7-3-9(24)17(26)20(29)16(7)25)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
GJSVEPUISGAXRS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04074

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 10.5 0.0 0
M  V30 2 C 6.4951 9.0 0.0 0
M  V30 3 C 5.1961 8.25 0.0 0
M  V30 4 C 7.7942 8.25 0.0 0
M  V30 5 Cl 3.8971 9.0 0.0 0
M  V30 6 C 5.1961 6.75 0.0 0
M  V30 7 Cl 9.0932 9.0 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 Cl 3.8971 6.0 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrH|bH``jHrJJJZXqQSPiZIQSYIQRsbPIJBHbBHbjifjfi`@@@ !BbGu~Oxc|uwvHoWx@bKu~Ox`BbOrHoWx@_c~H?M_|bOrH_Wx@bOrH?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM04075

>  <Molecule Name 2>
BTM04075

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)20(18(28)15(8)7-3-9(24)17(27)19(29)16(7)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
KJBSZWSILSFJOE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04075

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 12.9903 6.7499 0.0 0
M  V30 17 C 10.3923 6.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbpH|bDhbjHrJJJZXqQQJGJYQSYIQRsbPKJBHbBHhjifjfi`@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?_c?W_Xb}upI~Oxc|_c?Wo]^}bKwW@gx?u{u~@M\BbOsW?Gx@u{u~@M_|upKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04076

>  <Molecule Name 2>
BTM04076

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)18(28)20(15(8)7-3-9(24)17(27)19(29)16(7)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QIQZLZPEOPHPPZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04076

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 14.2894 5.9999 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 14.2894 4.4999 0.0 0
M  V30 17 C 15.5884 6.75 0.0 0
M  V30 18 Cl 11.6913 9.0 0.0 0
M  V30 19 C 14.2894 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 16.8874 6.0 0.0 0
M  V30 23 C 15.5884 8.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXbA@crHbbJhaZHrJJJZYZIQQSPjYSEIQRsbQIjBHb`hbhffjfi`@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@u{vH@h`Bu?q~O}_|bKu~@Gx@u{vH@m\Bb@KW@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM04077

>  <Molecule Name 2>
BTM04077

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-9(24)17(26)19(28)15(8)7-3-12(18(27)20(29)16(7)25)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QOWNHTTWISPCPX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04077

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 11.6913 9.0 0.0 0
M  V30 14 C 9.0932 9.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 Cl 12.9903 8.2499 0.0 0
M  V30 17 C 11.6913 10.4999 0.0 0
M  V30 18 Cl 7.7942 8.25 0.0 0
M  V30 19 C 9.0932 10.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 12.9903 11.2499 0.0 0
M  V30 23 C 10.3923 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXBMHcrHbbJhaZHrJJJZIJ[QQSPjYSEIQRsbQIjBHb`hbhffjfi`@@@ !Bu?sWoWx@_c?W?Hc|u?sW_Wx@bKu~@M\B_c~H?Gx@u{vH_]^}bKu~@M_|_c~H?M_|bOsW_Wx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04078

>  <Molecule Name 2>
BTM04078

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-9(24)17(27)18(28)15(8)7-3-10(25)20(19(29)16(7)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NTHGIFSISRXZQA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04078

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbEHbrHBBDh`jHrJJJZIRqZIKZIQSYIQRqbSrJBBbBBJjifjfi`@@@ !B_`BH@m\BbKu~@Gx@u{vH?M\Bu?sW@gx?_`CWo]^}u?q~Owx?u{wWo]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04079

>  <Molecule Name 2>
BTM04079

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)17(27)19(29)15(8)7-3-9(24)18(28)20(16(7)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
VAZYSBGCXATYNC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04079

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 Cl 7.7942 0.9999 0.0 0
M  V30 21 C 9.5262 0.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 7.7942 0.0 0.0 0
M  V30 24 N 6.9282 -1.5 0.0 0
M  V30 25 Cl 11.2583 2.9999 0.0 0
M  V30 26 C 10.3923 1.4999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 6.0621 -2.0 0.0 0
M  V30 30 Cl 11.2583 0.9999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 6.0621 -2.9999 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 5.1961 -3.4999 0.0 0
M  V30 35 O 6.9282 -3.5 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 0.9999 0.0 0
M  V30 39 O 0.0 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@ONlVehTZVPH`bHXBAHbJHrbAhbzHrJJJZIEQQQQJZF[YYQRsbPjZBHbhJbIhZjfi`@@@ !Bu{wW?Gx?_`CW_Xb}uwwW?Gx?b@I~Oxb}uwvHoX`B_c?W@gx?bOq~Oxb}u{vHo]^}bKu~Ox`B_c}~Oxb}bKvH?H`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04080

>  <Molecule Name 2>
BTM04080

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-4-10(25)16(26)18(28)15(8)7-3-9(24)17(27)19(29)20(7)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
JJBUVLGOHKXAOO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04080

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 10.5 0.0 0
M  V30 2 C 6.4951 9.0 0.0 0
M  V30 3 C 5.1961 8.25 0.0 0
M  V30 4 C 7.7942 8.25 0.0 0
M  V30 5 Cl 3.8971 9.0 0.0 0
M  V30 6 C 5.1961 6.75 0.0 0
M  V30 7 Cl 9.0932 9.0 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 Cl 3.8971 6.0 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Cl 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Cl 12.9903 3.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHbrH|bH`cJHjbLbbbffLTTtrVtRbfrRbegD`RTDQDuUUUTsUSTp`@@ !B_`BH?M_|bKu~@M^}_`BH?M_|upKWoWx@_c?W?H`Bu?sWoWx@_`CW?M\Bu{wW@gx?_`BHo]^}b@KW@m\B_`CWo]_|_c?W@m^}_`BH@m\B

>  <Molecule Name>
BTM04081

>  <Molecule Name 2>
BTM04081

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-7-3-6(13(24)17(28)14(7)25)12-15(26)18(29)19(30)20(16(12)27)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,15,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
YPUCXSWZTGSFJI-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)C(C(=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04081

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 14.2894 4.4999 0.0 0
M  V30 8 C 11.6913 4.5 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.75 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.75 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 11.6913 0.0 0.0 0
M  V30 28 N 10.3923 -2.25 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -3.0 0.0 0
M  V30 32 C 5.1961 -2.25 0.0 0
M  V30 33 C 11.6913 -4.5 0.0 0
M  V30 34 C 6.4951 -3.0 0.0 0
M  V30 35 O 12.9903 -5.25 0.0 0
M  V30 36 O 10.3923 -5.25 0.0 0
M  V30 37 N 7.7942 -2.25 0.0 0
M  V30 38 C 6.4951 -4.5 0.0 0
M  V30 39 O 5.1961 -5.2499 0.0 0
M  V30 40 O 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHDbEHbrH|BHh`jHjbLbbbfbTlTtRrLRbfrRbecD`RTDEDuUUUTsUSTp`@@ !Bb@JH_Wx@_c~H?H`BupJHoWx@_`A~@M^}b@KW?Gx?u?q~@M^}u{wWo]\B_c?WoXb}u?rH?Gx?_`CWo]^}upI~O}^}bKwWoWx?upI~@M^}

>  <Molecule Name>
BTM04082

>  <Molecule Name 2>
BTM04082

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-6-3-7(24)14(25)15(26)12(6)13-16(27)17(28)18(29)19(30)20(13)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,17,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
QJQRAZACPLMQEW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C(Cl)=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04082

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-6(15)9(17)11(19)7(4)3-1-5(14)10(18)12(20)8(3)16/h1-2H

>  <Precursor_InChIKey>
BQFCCUSDZLKBJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -0.866 -2.9999 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 O -2.598 -1.9999 0.0 0
M  V30 14 C 0.0 -3.4999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0
M  V30 16 O -1.732 -3.4999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 O -4.3301 -2.9999 0.0 0
M  V30 20 C -3.4641 -4.4999 0.0 0
M  V30 21 C -0.866 -5.0 0.0 0
M  V30 22 C -2.598 -4.9999 0.0 0
M  V30 23 O -4.3301 -4.9999 0.0 0
M  V30 24 O 0.0 -4.4999 0.0 0
M  V30 25 O -0.866 -5.9999 0.0 0
M  V30 26 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ah@@HDhwdmzNZS\kJors[OIYjt@QUUUUMD@@ !Bb@JH_Wx@u?rH@gx@_`CW?H`Bb@KWoWx@bGwW?K^}_hCW?Hc|m?sW_Wz@_`A~O}\BupH

>  <Molecule Name>
BTM04083

>  <Molecule Name 2>
BTM04083

>  <InChI>
InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)

>  <InChiKey>
WOGNQDHJFYPQMD-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC(=C1OC2OC(C(O)C(O)C2O)C(O)=O)OC)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O11

>  <Major_Isotope_Mass>
374.084911

>  <ALogP>
-0.5313

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04083

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.4999 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C -0.866 -2.0 0.0 0
M  V30 13 O -0.866 0.9999 0.0 0
M  V30 14 C -1.732 -0.5 0.0 0
M  V30 15 O 3.4641 2.4999 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 O 5.1961 -0.5 0.0 0
M  V30 18 C -0.866 -3.0 0.0 0
M  V30 19 C -1.732 -1.5 0.0 0
M  V30 20 O -2.598 0.0 0.0 0
M  V30 21 C 4.3301 2.9999 0.0 0
M  V30 22 O 5.1961 1.4999 0.0 0
M  V30 23 C 5.1961 -1.5 0.0 0
M  V30 24 O 0.0 -3.5 0.0 0
M  V30 25 O -1.732 -3.5 0.0 0
M  V30 26 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 11 16
M  V30 27 1 14 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{Ah@@HxYp\uzNZSKLjsKZkJoVRuAPUQUUMD@@ !B_e?HoU\}R@I~wy_|o`CHOU\}UsuH?Gy_bOq~Wy_|e?q~PL`}RCuWOU\}UsuW?Dc|rOp

>  <Molecule Name>
BTM04084

>  <Molecule Name 2>
BTM04084

>  <InChI>
InChI=1S/C15H18O11/c1-23-6-3-5(4-7(24-2)8(6)16)14(22)26-15-11(19)9(17)10(18)12(25-15)13(20)21/h3-4,9-12,15-19H,1-2H3,(H,20,21)

>  <InChiKey>
KWPGGHZXAFBRHJ-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O11

>  <Major_Isotope_Mass>
374.084911

>  <ALogP>
-0.5313

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04084

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C 0.866 -3.0 0.0 0
M  V30 16 C -2.598 -1.9999 0.0 0
M  V30 17 O -3.4641 -1.4999 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@HHpPR`q@DYIH]EEDd]MVVhHbJX@@ !BWrfUDH`B_c}~@Hc|u?rH_Wx@uwu~@H`Bu?sW@gx@u?rH?@

>  <Molecule Name>
BTM04085

>  <Molecule Name 2>
BTM04085

>  <InChI>
InChI=1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)

>  <InChiKey>
RUXRRHGJTRVOSL-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC(=C1OS(O)(=O)=O)OC)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O8S

>  <Major_Isotope_Mass>
278.009638

>  <ALogP>
0.8781

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04085

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 4.3301 -3.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 O 1.732 -3.4999 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 O 5.1961 -3.5 0.0 0
M  V30 16 C 1.732 -4.4999 0.0 0
M  V30 17 O 3.4641 -4.5 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`p@D@Uhs`yEDhdeEDTiVZ``ZJh@@ !B_`CW@h`Bu{u~@Ha}upJH@h`B_`CWoWx@bKvHo]\Bb@I~Op

>  <Molecule Name>
BTM04086

>  <Molecule Name 2>
BTM04086

>  <InChI>
InChI=1S/C11H13NO6/c1-17-7-3-6(4-8(18-2)10(7)15)11(16)12-5-9(13)14/h3-4,15H,5H2,1-2H3,(H,12,16)(H,13,14)

>  <InChiKey>
YOCUZTRAFVYAPT-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC(=C1O)OC)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO6

>  <Major_Isotope_Mass>
255.074287

>  <ALogP>
0.4343

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04086

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC(=C1O)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

>  <Precursor_InChIKey>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 12.9903 -0.75 0.0 0
M  V30 4 C 14.2894 1.5 0.0 0
M  V30 5 C 11.6913 0.0 0.0 0
M  V30 6 C 15.5884 2.25 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 C 16.8874 1.5 0.0 0
M  V30 10 C 15.5884 3.75 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 10.3923 -2.25 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 O 18.1865 2.25 0.0 0
M  V30 16 C 14.2894 4.5 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 3.8971 1.5 0.0 0
M  V30 23 O 2.598 -2.25 0.0 0
M  V30 24 O 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 26 O -1.299 0.0 0.0 0
M  V30 27 C 0.0 -2.25 0.0 0
M  V30 28 C -2.598 -0.7499 0.0 0
M  V30 29 O 1.299 -3.0 0.0 0
M  V30 30 C -1.299 -2.9999 0.0 0
M  V30 31 C -3.8971 0.0 0.0 0
M  V30 32 C -2.598 -2.2499 0.0 0
M  V30 33 O -1.299 -4.4999 0.0 0
M  V30 34 O -3.8971 1.5 0.0 0
M  V30 35 O -5.1961 -0.7499 0.0 0
M  V30 36 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 11 16
M  V30 37 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DKGFnic`XT\\bbTRbTTVZRbaTRbfTRgewsTEASEUSUUUMD@@@ !B_dAH@i_|rKu~`I\}R@IH@e\BUpKHoWy@RKu~PE^}RHKHoTbBrKuH`gy__dCHoTbBo`CHOT`B_e~H?Gy@rCuHOU_|ROqH@`

>  <Molecule Name>
BTM04087

>  <Molecule Name 2>
BTM04087

>  <InChI>
InChI=1S/C24H32O12/c1-12(11-34-23(33)15-10-6-5-9-14(15)20(28)29)7-3-4-8-13(2)22(32)36-24-18(27)16(25)17(26)19(35-24)21(30)31/h5-6,9-10,12-13,16-19,24-27H,3-4,7-8,11H2,1-2H3,(H,28,29)(H,30,31)

>  <InChiKey>
LCLXWCRICNZKCD-UHFFFAOYSA-N

>  <SMILES>
O(C(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O12

>  <Major_Isotope_Mass>
512.189376

>  <ALogP>
-0.4609

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04087

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)

>  <Precursor_InChIKey>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.1572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 C 9.5262 3.0 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 10.3923 1.4999 0.0 0
M  V30 8 O 10.3923 2.4999 0.0 0
M  V30 9 C 9.5262 4.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 10.3923 -0.5 0.0 0
M  V30 12 C 11.2583 0.9999 0.0 0
M  V30 13 C 11.2583 2.9999 0.0 0
M  V30 14 O 8.6602 4.5 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 O 8.6602 -1.4999 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 C 11.2583 0.0 0.0 0
M  V30 19 C 12.1243 2.4999 0.0 0
M  V30 20 C 11.2583 3.9999 0.0 0
M  V30 21 O 10.3923 5.4999 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 O 12.1243 1.4999 0.0 0
M  V30 24 O 12.9903 2.9999 0.0 0
M  V30 25 O 12.1243 4.4999 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 6.0621 0.9999 0.0 0
M  V30 29 C 4.3301 0.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 C 1.732 -1.5 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 12 18
M  V30 37 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZPC@@@DNKO@bfnad\\bbTTTRTTVfvbubrRbfdSfSTEPULUSUUUSD@@@ !Bb@I~@Ha}u?rH@gx?m{u~`Kx@RGvH_]\BbOrw?M_|b@I~O}]}_hA~@Ha}_c?W@m_|b@JH_[x@b@JH_X`BbGvH?Ox?o`BH_P

>  <Molecule Name>
BTM04088

>  <Molecule Name 2>
BTM04088

>  <InChI>
InChI=1S/C24H32O12/c1-12(7-3-4-8-13(2)20(28)29)11-34-22(32)14-9-5-6-10-15(14)23(33)36-24-18(27)16(25)17(26)19(35-24)21(30)31/h5-6,9-10,12-13,16-19,24-27H,3-4,7-8,11H2,1-2H3,(H,28,29)(H,30,31)

>  <InChiKey>
MCSSYARRIBXAQE-UHFFFAOYSA-N

>  <SMILES>
OC(C(CCCCC(COC(C1=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)=O)C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H32O12

>  <Major_Isotope_Mass>
512.189376

>  <ALogP>
-0.4609

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04088

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)

>  <Precursor_InChIKey>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.1572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.1243 -0.5 0.0 0
M  V30 2 C 11.2583 0.0 0.0 0
M  V30 3 O 10.3923 -0.5 0.0 0
M  V30 4 C 11.2583 1.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 12.1243 1.5 0.0 0
M  V30 7 C 10.3923 1.5 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 12.9903 0.9999 0.0 0
M  V30 10 C 12.1243 2.5 0.0 0
M  V30 11 C 10.3923 2.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 8.6602 -1.4999 0.0 0
M  V30 14 O 12.9903 0.0 0.0 0
M  V30 15 O 13.8564 1.4999 0.0 0
M  V30 16 C 11.2583 3.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 4.3301 1.0 0.0 0
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 N 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgap@N`QYsU{rJIQJIQQYiJJEJJ|uAPTqUTuL@@@ !B_`CW?H`Bu{vH_Wz@u?q~Oxc|b@KWoWx@u{vHoWx@u?sWo]_|u{wW?Gx?_`CWo]_|u{u~O}_|

>  <Molecule Name>
BTM04089

>  <Molecule Name 2>
BTM04089

>  <InChI>
InChI=1S/C20H27NO7/c1-13(7-3-4-8-14(2)18(24)21-11-17(22)23)12-28-20(27)16-10-6-5-9-15(16)19(25)26/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)

>  <InChiKey>
SPHCSXRIGGPBEK-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H27NO7

>  <Major_Isotope_Mass>
393.178752

>  <ALogP>
0.5047

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04089

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)

>  <Precursor_InChIKey>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.1572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 9.5262 -1.9999 0.0 0
M  V30 7 C 7.7942 -1.9999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 10.3923 -1.4999 0.0 0
M  V30 10 C 9.5262 -2.9999 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 11.2583 -1.9999 0.0 0
M  V30 15 N 10.3923 -0.4999 0.0 0
M  V30 16 C 8.6602 -3.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 11.2583 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 11.2583 1.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 O 10.3923 1.5 0.0 0
M  V30 23 O 12.1243 1.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgap@G@QZkU{rJIQJIQQXyIQFJJ|uAPTqUSUL@@@ !B_c~H_]^}b@KW?G{_bGu~@M^}u{vH@gx?b@KW@gx?bGwWoX`Bu?rH_Wx@u{vH?Ha}_`A~Ox`B

>  <Molecule Name>
BTM04090

>  <Molecule Name 2>
BTM04090

>  <InChI>
InChI=1S/C20H27NO7/c1-13(7-3-4-8-14(2)19(25)26)12-28-20(27)16-10-6-5-9-15(16)18(24)21-11-17(22)23/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)

>  <InChiKey>
VRBBMYHWAKRDDO-UHFFFAOYSA-N

>  <SMILES>
OC(C(CCCCC(COC(C1=C(C(=O)NCC(O)=O)C=CC=C1)=O)C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H27NO7

>  <Major_Isotope_Mass>
393.178752

>  <ALogP>
0.5047

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04090

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C18H24O6/c1-12(7-3-4-8-13(2)16(19)20)11-24-18(23)15-10-6-5-9-14(15)17(21)22/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,19,20)(H,21,22)

>  <Precursor_InChIKey>
RELGYNUSJXUKGN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.1572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.5 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 5.1961 -0.4999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 7.7942 0.9999 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 O 7.7942 2.9999 0.0 0
M  V30 17 O 6.0621 3.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 4.3301 -1.9999 0.0 0
M  V30 21 O 2.598 -2.0 0.0 0
M  V30 22 C 6.0621 4.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 O 6.0621 -2.9999 0.0 0
M  V30 25 O 4.3301 -3.0 0.0 0
M  V30 26 C 5.1961 4.5 0.0 0
M  V30 27 C 5.1961 5.5 0.0 0
M  V30 28 C 4.3301 6.0 0.0 0
M  V30 29 C 4.3301 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 12 18
M  V30 30 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko@h@@Hy[pRmzOHheEEDeEEimhmTmQ]ejBhJfJijjH@@ !Bb@I~@Ha}u?rH@gx?m{u~`Kx@RGvH_]\BbOrw?M_|bOq~O}]}_hA~@Ha}_c?W@m_|bOrH_X`BbGt

>  <Molecule Name>
BTM04091

>  <Molecule Name 2>
BTM04091

>  <InChI>
InChI=1S/C19H24O10/c1-2-3-6-9-27-17(25)10-7-4-5-8-11(10)18(26)29-19-14(22)12(20)13(21)15(28-19)16(23)24/h4-5,7-8,12-15,19-22H,2-3,6,9H2,1H3,(H,23,24)

>  <InChiKey>
UXIBYWYVSMUWHF-UHFFFAOYSA-N

>  <SMILES>
O(CCCCC)C(=O)C=1C(=CC=CC1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O10

>  <Major_Isotope_Mass>
412.136947

>  <ALogP>
-1.3972

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04091

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPGPRAKRYDSZAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCC)C(=O)C=1C(=CC=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
FPGPRAKRYDSZAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1048

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 C 4.3301 -2.9999 0.0 0
M  V30 11 C 6.0621 -2.9999 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 O 2.598 -1.9999 0.0 0
M  V30 14 N 3.4641 -0.4999 0.0 0
M  V30 15 C 5.1961 -3.5 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 2.598 1.0 0.0 0
M  V30 20 O 3.4641 1.5 0.0 0
M  V30 21 O 1.732 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuaP@K@P[ITfVVUg}ySfhJBXjf@@@ !B_`CW?H`Bu{vH_Wz@u?q~Oxc|b@KWo]^}bKu~@M_|_c?WoXb}b@I~Op

>  <Molecule Name>
BTM04092

>  <Molecule Name 2>
BTM04092

>  <InChI>
InChI=1S/C15H19NO5/c1-2-3-6-9-21-15(20)12-8-5-4-7-11(12)14(19)16-10-13(17)18/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,19)(H,17,18)

>  <InChiKey>
XQYAFJFPEJRKOB-UHFFFAOYSA-N

>  <SMILES>
O(CCCCC)C(=O)C=1C(=CC=CC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19NO5

>  <Major_Isotope_Mass>
293.126323

>  <ALogP>
-0.4316

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04092

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FPGPRAKRYDSZAW-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CCCCC)C(=O)C=1C(=CC=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)

>  <Precursor_InChIKey>
FPGPRAKRYDSZAW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1048

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHcrHbBDhcHhhhhiTmEeeDhildhiYqHxE@TPDDUUSMUMS@@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H?M^}bKvHoWx?bOrH@hb}bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04093

>  <Molecule Name 2>
BTM04093

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(17-19(27)10(24)5-11(25)20(17)28)4-14(18(9)26)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IGVKKPDHGADSKQ-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(Cl)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
5.1546

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04093

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHcrHbbD`cHhhhhiTmEleDhildhiYqHxE@TPDDUUSMUMS@@@@ !B_`CW?Hc|_`CWoXb}_`CW?Hc|_c?W?Gx@u{wWoWx?u?sW@m^}u?sWo]_|_c?WoXb}u{u~O}\B_c?Wo]^}u?sW@gx?_`CWoWx?u?p

>  <Molecule Name>
BTM04094

>  <Molecule Name 2>
BTM04094

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-10(24)19(28)17(18(9)27)8-3-11(25)20(12(26)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PGQGUMMOILYFQB-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
5.0272

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04094

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 10.3923 2.4999 0.0 0
M  V30 16 C 9.5262 0.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 11.2583 2.9999 0.0 0
M  V30 19 C 10.3923 1.4999 0.0 0
M  V30 20 Cl 9.5262 0.0 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 Cl 11.2583 0.9999 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 7.7942 0.9999 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 8.6602 -1.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 -2.0 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 10.3923 -1.5 0.0 0
M  V30 36 C 9.5262 -3.0 0.0 0
M  V30 37 O 8.6602 -3.5 0.0 0
M  V30 38 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPHabHDBKHbJHrbFhcHhhhhhTdmDiliildhiYqIxe@TPEAQUSMUMS@@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?u?rH?Hb}bKu~@Gx@bOsW?Hc|bOrHoWx@_`BH?M_|bOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04095

>  <Molecule Name 2>
BTM04095

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(4-10(24)18(9)27)17-19(28)11(25)5-12(26)20(17)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GFAJJPXSYRKICL-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
5.1546

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04095

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 6.0 0.0 0
M  V30 15 C 3.4641 4.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 Cl 4.3301 7.0 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 Cl 2.598 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 2.598 6.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbC@`JHRbBhcHhhhhiTdhemLhildhiYqHyE@TPDEEUSMUMS@@@@ !Bb@I~@Ha}b@KW@gx?b@I~@Ha}uwu~@Hc|u?sW?Hb}u{u~@Gx@b@KW@hb}_`BH?M\Bb@I~@Hb}_`BH@hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04096

>  <Molecule Name 2>
BTM04096

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(4-10(24)18(9)26)17-19(27)11(25)5-14(20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LTPPIURYQHXMFX-UHFFFAOYSA-N

>  <SMILES>
C=1C(C=2C(Cl)=C(Cl)C=C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(Cl)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
5.0272

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04096

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(C=2C(Cl)=C(Cl)C=C(Cl)C2Cl)=CC(Cl)=C(Cl)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHarHBBLhcHhhibhhihTmDhildhiYpIyEADDuUUUSMUMSB@@@ !BuwwW?Gx?_`CWoXa}u{u~O}]}u?q~Owx@u{vH_]^}u?q~O}^}uwwW?M^}_`A~Ox`Bu?rH_]^}u{u~O}_|u{u~@M^}u?q~Oxa}u{t

>  <Molecule Name>
BTM04097

>  <Molecule Name 2>
BTM04097

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-5-12(26)20(19(28)17(9)8-3-10(24)18(27)11(25)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,9,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UGHUGCFQMGDCHI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(C(=CC2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04097

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PITHIPNORFGJPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C=C(C=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

>  <Precursor_InChIKey>
PITHIPNORFGJPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrHBbD`cJHrJJJZXqQZKKJIQSYIQRsbSrJBHbBBJjifjfi`@@@ !B_c?WoXa}upI~Ox`B_c?WoXa}bKu~Ox`Bu{vH_Xa}_c~H@hc|bKvHoX`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04098

>  <Molecule Name 2>
BTM04098

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-9-3-7(15(24)19(28)17(9)26)8-4-12(18(27)20(29)16(8)25)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
OKOOESZJPIYMPJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04098

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

>  <Precursor_InChIKey>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrHBbDhcHHrJJJZXqQZKYJIQSYIQRsbSrJBHbBBJjifjfi`@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWo]^}u?q~Owx?uwwW@m]}upI~O}]}bKwW_Wx?u?q~O}]}uwwW@m\B_c}~@M]}_c?W@`

>  <Molecule Name>
BTM04099

>  <Molecule Name 2>
BTM04099

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-9-3-7(15(25)18(28)17(9)27)8-4-10(24)20(19(29)16(8)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
AAOUBPASGZVLQM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04099

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

>  <Precursor_InChIKey>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbrHBBDh`jHrJJJZXqQZIKZIQSYIQRsbSrJBHbBBJjifjfi`@@@ !BbGu~Ox`BuwvHoWx@bKu~Oxc|bOrHoWx@_c~H@h`BbGu~@Gx@b@JH?Ha}b@I~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM04100

>  <Molecule Name 2>
BTM04100

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-9-3-7(15(25)19(29)17(9)27)8-4-10(24)18(28)20(16(8)26)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
MDQVNKOVDOMADL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04100

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

>  <Precursor_InChIKey>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 Cl 10.3923 8.25 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 11.6913 0.0 0.0 0
M  V30 26 O 6.4951 0.0 0.0 0
M  V30 27 N 7.7942 -2.25 0.0 0
M  V30 28 O 11.6913 1.4999 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -3.0 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 C 6.4951 -4.5 0.0 0
M  V30 33 C 14.2894 -3.0 0.0 0
M  V30 34 O 5.1961 -5.2499 0.0 0
M  V30 35 O 7.7942 -5.25 0.0 0
M  V30 36 N 15.5884 -2.25 0.0 0
M  V30 37 C 14.2894 -4.5 0.0 0
M  V30 38 O 12.9903 -5.25 0.0 0
M  V30 39 O 15.5884 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHbpHbbLhbjHrJJJZXqQIQKZYQSYIQRsbSqJBHbBBbjifjfi`@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?_c?W_Xb}upI~Owx?u{wWoXb}bKwW@gx?u{u~@M_|b@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04101

>  <Molecule Name 2>
BTM04101

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-9-3-7(15(25)18(28)16(9)26)8-4-10(24)17(27)19(29)20(8)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
CPNNVICPJAOLMP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04101

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

>  <Precursor_InChIKey>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 Cl 11.6913 1.4999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 16.8874 4.4999 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 7.7942 3.7499 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 10.3923 -0.75 0.0 0
M  V30 25 C 7.7942 -0.7499 0.0 0
M  V30 26 C 10.3923 -2.25 0.0 0
M  V30 27 O 7.7942 -2.2499 0.0 0
M  V30 28 N 6.4951 0.0 0.0 0
M  V30 29 O 9.0932 -3.0 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 5.1961 -0.7499 0.0 0
M  V30 32 C 11.6913 -4.5 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 10.3923 -5.25 0.0 0
M  V30 35 O 2.598 -0.7499 0.0 0
M  V30 36 O 3.8971 1.5 0.0 0
M  V30 37 N 9.0932 -4.5 0.0 0
M  V30 38 C 10.3923 -6.75 0.0 0
M  V30 39 O 11.6913 -7.5 0.0 0
M  V30 40 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHbrH|BHh`jHjbLbbbffLTTtRrLRbfrRbegD`RTDQDuUUUTsUSTp`@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upI~@M^}b@KW?Gx?u?q~@M^}u{wWo]\B_c?WoXb}upJH@gx?_`CWo]^}upI~O}^}bKwWoWx?u?q~@M^}

>  <Molecule Name>
BTM04102

>  <Molecule Name 2>
BTM04102

>  <InChI>
InChI=1S/C22H19Cl8N3O6S/c23-7-3-6(13(24)16(27)14(7)25)12-15(26)17(28)18(29)19(30)20(12)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,17,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
XWIYGPPDCRBQDT-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl8N3O6S

>  <Major_Isotope_Mass>
732.850278

>  <ALogP>
4.2827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04102

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2H

>  <Precursor_InChIKey>
DTMRKGRREZAYAP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 C 5.1961 4.5 0.0 0
M  V30 8 C 4.3301 3.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbKHcpHRbLbbbrtTTtJVbTTvRTTlXx\B``IjjjjfZjZfD@@ !Bu?q~@M^}bOsW@m\Bu{wW_]_|_c}~@M^}bKwWo]_|_c?Wo]]}u?sWoWx@_c~H@m_|bGwWo]^}_c?W?M^}_`CWo]_|_c~H_]^}

>  <Molecule Name>
BTM04103

>  <Molecule Name 2>
BTM04103

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-12(25)6-13(26)20(19(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,12,14-15,20H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CFKHODZUTHRPAS-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(C(=CC2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.4578

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04103

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OAEQTHQGPZKTQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C=C(C=C2Cl)Cl)Cl)C=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H

>  <Precursor_InChIKey>
OAEQTHQGPZKTQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Br 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 C 9.5262 3.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Br 9.5262 2.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Br 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Br 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPLPcDDqCLPHHbqLbbbrVbbrRrbTTvRTTlXx\|``JB@jjfZjZf@@@ !BbKu~Ox`Bu{vH_Xa}b@JH@hb}_c~H@m^}bGvH_X`BbOrHoXb}b@JHoWx@bOsW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04104

>  <Molecule Name 2>
BTM04104

>  <InChI>
InChI=1S/C22H20Br5N3O6S/c23-11-5-14(26)13(25)3-9(11)10-4-18(15(27)6-12(10)24)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AXSCPZKONJENEE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O6S

>  <Major_Isotope_Mass>
848.698967

>  <ALogP>
4.2732

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04104

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
621.5413

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Br 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Br 8.6602 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Br 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Br 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPLPcDDqCLPKDbBLbbbrVbbrVRbTTvRTTlXx\|``JB@jjfZjZf@@@ !BbOrHoWx@_c~H?Hc|_`A~@Hc|bKu~@Gx?b@JH@gx@_`BH?Hb}bOrHoWx@bOsW?Hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04105

>  <Molecule Name 2>
BTM04105

>  <InChI>
InChI=1S/C22H20Br5N3O6S/c23-11-5-14(26)13(25)3-9(11)10-4-15(27)18(6-12(10)24)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WZOQYEAPLCQILZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O6S

>  <Major_Isotope_Mass>
848.698967

>  <ALogP>
4.2732

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04105

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
621.5413

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 8.25 0.0 0
M  V30 2 C 12.9903 6.75 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 14.2894 6.0 0.0 0
M  V30 5 Br 10.3923 6.75 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 C 14.2894 4.4999 0.0 0
M  V30 8 C 12.9903 3.75 0.0 0
M  V30 9 Br 15.5884 3.75 0.0 0
M  V30 10 C 12.9903 2.25 0.0 0
M  V30 11 C 11.6913 1.4999 0.0 0
M  V30 12 C 14.2894 1.5 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 12.9903 -0.7499 0.0 0
M  V30 18 Br 15.5884 -0.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Br 12.9903 -2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPLPcDDqC@bKDrqLbbbrVbbRRVfTTvRTTlXx\B``JBBJjfZjZf@@@ !B_c?W_Xb}upI~Owx?bKvHoWx?uwvHo]_|_c}~O}^}bKvHo]\B_c?WoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04106

>  <Molecule Name 2>
BTM04106

>  <InChI>
InChI=1S/C22H20Br5N3O6S/c23-11-5-14(26)12(24)3-9(11)10-4-13(25)15(27)6-18(10)37-8-17(21(34)29-7-20(32)33)30-19(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UQRZYDUNHZMWHS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O6S

>  <Major_Isotope_Mass>
848.698967

>  <ALogP>
4.2732

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04106

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Br)Br)Br)=C(C=C(C(=C1)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
HMBBJSKXDBUNNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
621.5413

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 9.5262 0.9999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 Cl 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 9.5262 3.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 3.9999 0.0 0
M  V30 21 Cl 6.9282 5.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 Cl 5.1961 4.5 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 C 8.6602 -1.5 0.0 0
M  V30 34 C 2.598 -1.9999 0.0 0
M  V30 35 O 9.5262 -1.9999 0.0 0
M  V30 36 O 7.7942 -2.0 0.0 0
M  V30 37 N 1.732 -1.4999 0.0 0
M  V30 38 C 2.598 -3.0 0.0 0
M  V30 39 O 3.4641 -3.4999 0.0 0
M  V30 40 O 1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\BDh`jHZbLbbbffvbbRbVtrbfrRbegD`VTDQEAAQUTsUSTp@@@ !B?M\@_kwW?Hc|us}~@m\@_kwW_]_|upA~o]_|bOsW@m\@_`A~_]]}u?rH?M\@_kvH?H`?_orHoX`@_kvH?Hc|b@A~@Gz}b@KW?Hb}b@A~

>  <Molecule Name>
BTM04107

>  <Molecule Name 2>
BTM04107

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(12-14(25)16(27)18(29)17(28)15(12)26)20(19(30)13(7)24)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
BKQYBVWCLINFOY-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04107

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 9.0 0.0 0
M  V30 2 C 5.1961 8.25 0.0 0
M  V30 3 C 5.1961 6.75 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 Cl 3.8971 6.0 0.0 0
M  V30 6 C 6.4951 6.0 0.0 0
M  V30 7 Cl 6.4951 10.5 0.0 0
M  V30 8 C 7.7942 8.25 0.0 0
M  V30 9 Cl 6.4951 4.5 0.0 0
M  V30 10 C 7.7942 6.75 0.0 0
M  V30 11 Cl 9.0932 8.9999 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 9.0932 4.5 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 Cl 7.7942 3.75 0.0 0
M  V30 16 C 10.3923 3.7499 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Cl 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Cl 12.9903 3.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\bH`cJHjbLbbbffvbbtRVtRbfrRbegD`RTDQEAAEUTsUSTp@@@ !B@GxBbOsWoX`@_kwW@GxBbOsW@m\@_`JH?M^}b@A~@GxBbOsW@m\@_`A~@h`@_kvH@h`?_`JHoX`@_kvH@h`Bb@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM04108

>  <Molecule Name 2>
BTM04108

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(12-15(26)17(28)19(30)18(29)16(12)27)13(24)20(14(7)25)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
NPDHOKKPORBZKX-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04108

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\bHhcJHJBLbbbffvbbtVrTRbfrRbegD`RTDQEAAEUTsUSTp@@@ !Buwu~O}\BbGwWoWx@u{u~O}_|u?sW_Wx?upJH_]^}u{u~O}_|u?sW_]_|uwwW?Gx?uwvHo]]}_c?W?Gx?uwwW_]_|upI~Owx@uwu~O}\B

>  <Molecule Name>
BTM04109

>  <Molecule Name 2>
BTM04109

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(12-14(25)16(27)18(29)17(28)15(12)26)13(24)19(30)20(7)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
IBGYIHAMFMVSJN-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04109

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 8.9999 0.0 0
M  V30 2 C 15.5884 8.2499 0.0 0
M  V30 3 C 14.2894 8.9999 0.0 0
M  V30 4 C 15.5884 6.7499 0.0 0
M  V30 5 Cl 14.2894 10.4999 0.0 0
M  V30 6 C 12.9903 8.25 0.0 0
M  V30 7 Cl 16.8874 5.9999 0.0 0
M  V30 8 C 14.2894 5.9999 0.0 0
M  V30 9 Cl 11.6913 9.0 0.0 0
M  V30 10 C 12.9903 6.7499 0.0 0
M  V30 11 Cl 14.2894 4.4999 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 11.6913 4.4999 0.0 0
M  V30 15 Cl 10.3923 8.25 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.7499 0.0 0
M  V30 18 Cl 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 Cl 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\bHhcHHJbLbbbffvbbtVVTRbfrRbegD`RTDQEAAEUTsUSTp@@@ !BbOq~@Hb}u?rH?Gx?b@I~@Hb}bGvH?Gx@bKwW?Hc|b@I~@Hb}bGvH?Hc|bGvH@gx?bGwWoXa}_c~H?Gx?bGvH_Xc|bOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04110

>  <Molecule Name 2>
BTM04110

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-13-6(12-15(25)18(28)20(30)19(29)16(12)26)3-9(14(24)17(13)27)40-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
CMQWTTFBLQNHFG-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04110

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 6.4951 6.0 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 3.8971 4.5 0.0 0
M  V30 23 C 5.1961 2.25 0.0 0
M  V30 24 Cl 6.4951 0.0 0.0 0
M  V30 25 C 7.7942 -2.25 0.0 0
M  V30 26 O 11.6913 0.0 0.0 0
M  V30 27 N 10.3923 -2.25 0.0 0
M  V30 28 Cl 3.8971 1.5 0.0 0
M  V30 29 O 9.0932 -2.9999 0.0 0
M  V30 30 C 6.4951 -3.0 0.0 0
M  V30 31 C 11.6913 -3.0 0.0 0
M  V30 32 C 6.4951 -4.5 0.0 0
M  V30 33 C 11.6913 -4.5 0.0 0
M  V30 34 C 5.1961 -5.25 0.0 0
M  V30 35 O 12.9903 -5.25 0.0 0
M  V30 36 O 10.3923 -5.25 0.0 0
M  V30 37 N 3.8971 -4.5 0.0 0
M  V30 38 C 5.1961 -6.75 0.0 0
M  V30 39 O 6.4951 -7.5 0.0 0
M  V30 40 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@LebYcd\V^PH`bHXbAHaPHBbJhcjHvbLbbbffrTRbTtRTvfJRbegDbSTDQEPTEQSSUSTp@@@ !B?M\@_kwW?H`Bus}~@m\@_kwW_]_|us}~@Gz}uwwW?H`Bu?sWOw{|upA~o]]}uwwW@Gy}u?sW?M\?_`KW_]]}us}~Ow{|u{vH_]\Bus}~

>  <Molecule Name>
BTM04111

>  <Molecule Name 2>
BTM04111

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(13(24)16(27)14(7)25)12-15(26)17(28)18(29)19(30)20(12)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
NUKOSSAZUYACES-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04111

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 C 14.2894 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 16.8874 6.0 0.0 0
M  V30 23 C 15.5884 8.25 0.0 0
M  V30 24 Cl 14.2894 10.5 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 Cl 16.8874 9.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@LebYcd\V^PH`bHXbA@`rHBbJhcjHvbLbbbffRTVbTtRTvfJRbegDbSTDQEPTEQSSUSTp@@@ !B@m^}upA~Ow{|u?rH?M^}upA~@Gx?_`KW?Hc|u{wWoX`@_`A~OwxBupJH?M_|u{wW@Gz}upA~@m\?_osWo]^}us}~Ow{|u{vHo]\Bus}~

>  <Molecule Name>
BTM04112

>  <Molecule Name 2>
BTM04112

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(13(24)17(28)14(7)25)12-15(26)18(29)19(30)20(16(12)27)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
CUFOTGBBRJFROD-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04112

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 Cl 8.6602 4.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHbrH|bHhcJHJBLbbbffLTTtvrTRbfrRbegD`RTDQDDQEUTsUSTp@@@ !Bb@I~@Ha}upJH@gx?b@I~@Ha}bKu~Ox`Bu{vH_Wx@bGu~Oxc|b@JHoX`BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04113

>  <Molecule Name 2>
BTM04113

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-7-3-6(13(24)17(28)14(7)25)12-15(26)18(29)20(19(30)16(12)27)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
NGGHCKFTRAWGPA-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04113

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 7.7942 0.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 4.0 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 5.1961 2.5 0.0 0
M  V30 23 Cl 5.1961 4.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 6.9282 -0.5 0.0 0
M  V30 26 C 5.1961 -0.4999 0.0 0
M  V30 27 C 6.9282 -1.5 0.0 0
M  V30 28 O 5.1961 -1.4999 0.0 0
M  V30 29 N 4.3301 0.0 0.0 0
M  V30 30 O 6.0621 -2.0 0.0 0
M  V30 31 C 7.7942 -2.0 0.0 0
M  V30 32 C 3.4641 -0.4999 0.0 0
M  V30 33 C 7.7942 -3.0 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 8.6602 -3.5 0.0 0
M  V30 36 O 1.732 -0.4999 0.0 0
M  V30 37 O 2.598 1.0 0.0 0
M  V30 38 N 9.5262 -3.0 0.0 0
M  V30 39 C 8.6602 -4.5 0.0 0
M  V30 40 O 7.7942 -5.0 0.0 0
M  V30 41 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\FE@Acj]klR^QPH`bHXbAHaRH\b@`aJHjbFhcHhhiimhhihedXeEMdeEKNIHlhHbJZjjjjYjijXP@@ !BbOq~@Hb}u?rH@gx?bOq~@Hb}bGvH?Gx@bKwW?Hc|_c~H@gx@bKvHoXa}bOq~Oxb}u{vH@m\B_c}~@Hb}bKvH?Gx?bKwWoXb}_c~H?Gx@bKt

>  <Molecule Name>
BTM04114

>  <Molecule Name 2>
BTM04114

>  <InChI>
InChI=1S/C22H18Cl9N3O6S/c23-11-9(12(24)15(27)17(29)14(11)26)10-13(25)16(28)18(30)19(31)20(10)41-4-6(21(38)33-3-8(36)37)34-7(35)2-1-5(32)22(39)40/h5-6,16,20H,1-4,32H2,(H,33,38)(H,34,35)(H,36,37)(H,39,40)

>  <InChiKey>
PGRGVCFRRYNLCR-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C(C(=C(C(C2Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl9N3O6S

>  <Major_Isotope_Mass>
766.811305

>  <ALogP>
4.8197

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04114

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1Cl)Cl)Cl)Cl)Cl)C=2C=C(C(=C(C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <Precursor_InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 5.1961 2.5 0.0 0
M  V30 9 Cl 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 4.3301 3.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 2.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 Cl 2.598 2.9999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 2.598 0.9999 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 4.3301 -2.9999 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 3.4641 -3.4999 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 2.598 -2.9999 0.0 0
M  V30 36 C 3.4641 -4.4999 0.0 0
M  V30 37 O 4.3301 -5.0 0.0 0
M  V30 38 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDbE@bJHrbFhcHhhiheBdeDiliildhiXqIxeAAQAAQUSMUMS@@@@ !B@GxBupJH_]\@_`A~_Xc|u?rH?H`BbC}~@Gy}bGvH?Hc|bC}~Owx@_kvH_Xc|bC}~?Hb}b@A~oXc|bOrH@Gx@_kvH@m_|bKvH@Gx

>  <Molecule Name>
BTM04115

>  <Molecule Name 2>
BTM04115

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(4-10(24)18(9)26)17-14(5-11(25)19(27)20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WDJJCBOTZCIRFK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04115

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 7.7942 6.9999 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 Cl 8.6602 7.4999 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 Cl 5.1961 7.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 6.9282 8.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDBEHbJHrbFhcHhhiheDTeDiliildhiXqIxeAAQAAQUSMUMS@@@@ !Bb@JH_Wx@_c~H@hc|u?rHoWx@_`A~@M^}b@KW?M_|bKu~@M^}u{vH@gx?u?rHo]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04116

>  <Molecule Name 2>
BTM04116

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-14(19(27)20(28)17(9)8-3-10(24)18(26)11(25)4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
CIFHCBBJIXBKHR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04116

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 4.3301 7.0 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 Cl 2.598 4.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 2.598 6.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 11
M  V30 39 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Had^e`XRZPH``HdbMHcJHjbIhcHhhheDhjeEDeMibdhiXphDUAATPPUEMMUMS@@@@ !B_`BH@m\BbGu~@Gx@uwvH@hc|upKW?M\B_c~H_]^}u{vH@gx?u?q~Owx?bGwWoXa}uwu~Ox`B_c~H_Xa}b@JH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM04117

>  <Molecule Name 2>
BTM04117

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-12(26)20(19(28)17(9)8-3-10(24)18(27)11(25)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
RTASRKAPDIXCBO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04117

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 7.7942 3.75 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 7.7942 2.25 0.0 0
M  V30 15 C 6.4951 4.5 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 3.75 0.0 0
M  V30 20 C 7.7942 -2.25 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 Cl 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 2.25 0.0 0
M  V30 25 Cl 3.8971 4.5 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -2.9999 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 Cl 3.8971 1.5 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 3.8971 -4.4999 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OJdRi`XRZPH``HXbCHajHFbChcHhhheBeELdhheMblhiYqHeuADQTEAMDuUMS@@@@ !Bb@I~@Hb}upJH?Gx?bOsWoXb}_`CW@h`BbOsW@m^}_`A~@Gx@upJH@m\Bb@KW@m\B_`CWoWx@_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04118

>  <Molecule Name 2>
BTM04118

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-12(26)19(28)20(17(9)8-3-10(24)18(27)11(25)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ISHIOFJCFXBWMM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04118

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 Cl 11.2583 5.9999 0.0 0
M  V30 10 C 9.5262 5.9999 0.0 0
M  V30 11 Cl 7.7942 5.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHcrHbBDhcHhhiheJeEeeDhildhiXqHxEAAQ@DUUSMUMS@@@@ !B@h`@_gvH@m\BbOrHOwx@_gvHoXa}bKwWOwx?_kvHo]^}us}~Owz}us}~@m^}upA~o]_|us}~?M^}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM04119

>  <Molecule Name 2>
BTM04119

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-11(25)19(27)20(28)17(9)8-3-10(24)18(26)14(4-8)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WQYPLCNYKCXDBI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04119

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHcrHbbD`cHhhiheJeEleDhildhiXqHxEAAQ@DUUSMUMS@@@@ !B_c?WoXb}u?q~Owx?bOsW_Xb}bGvHoWx@b@JH@ha}_`A~@Hc|bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04120

>  <Molecule Name 2>
BTM04120

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-10(24)18(27)19(28)17(9)8-3-11(25)20(12(26)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SVMYKLYHUJHMAP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04120

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbCHarHBBDh`jHrJJJXjJJZYKZIQSYIQRs`SrJBHIjjjjifjfia@@@ !BbOq~@Ha}u?rH@gx?b@JH_Xc|_`BH_]_|bOq~Oxc|_`BH_Xa}b@JH?Gx@bOsW?Ha}uwu~@Gx?bOrH@ha}_`BH?M\Bb@I~@Ha}_c~H?@

>  <Molecule Name>
BTM04121

>  <Molecule Name 2>
BTM04121

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-3-7(4-9(24)15(8)25)14-16(26)18(28)19(29)20(17(14)27)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FRYGSXZPYQIIDH-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=CC(=C(Cl)C(=C2)Cl)Cl)C(C(=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.6183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04121

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C(=C2)Cl)Cl)=C(C(=C(Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H

>  <Precursor_InChIKey>
TVFXBXWAXIMLAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -2.9999 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 N 1.732 -1.4999 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 Cl 4.3301 -1.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 Cl 2.598 1.0 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}as@D\tyNRuADTbEQFQQJJEJYQSJI`oQ`HbjjjZH@@ !BROqHoWy@ROqW@d`BRKu~PDc|ROq~@L`}r@J~Wxc|_dCHOT`}UpKH?Lc|

>  <Molecule Name>
BTM04122

>  <Molecule Name 2>
BTM04122

>  <InChI>
InChI=1S/C11H10Cl3NO7/c12-2-1-3(13)9(15-8(2)14)22-11-6(18)4(16)5(17)7(21-11)10(19)20/h1,4-7,11,16-18H,(H,19,20)

>  <InChiKey>
XIPKXSPRDJUGPJ-UHFFFAOYSA-N

>  <SMILES>
N=1C(=C(C=C(C1OC2OC(C(O)C(O)C2O)C(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H10Cl3NO7

>  <Major_Isotope_Mass>
372.952285

>  <ALogP>
1.3513

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04122

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCYYAQFQZQEUEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C(=C(C=C(C1O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)

>  <Precursor_InChIKey>
WCYYAQFQZQEUEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.9201

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 5.4999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@HfojnkghTPH`bHXbA@cHhhiiehdeEeMMdeEKNI@lhHbJBBbYjijX@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|u?rHoWx@uwvH@m\BupJHoWx@uwvH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04123

>  <Molecule Name 2>
BTM04123

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-18-12(11-4-2-1-3-5-11)8-15(19(24)20(18)25)35-10-14(21(32)27-9-17(30)31)28-16(29)7-6-13(26)22(33)34/h1-5,8,13-14H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
OKSRPLVOYUIVQR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04123

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

>  <Precursor_InChIKey>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 7.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@HfojnkghTPH`bHXBMHcHhhihdileEeMMdeEKNI@lhHbJBBbYjijX@@@ !BoX`?_`JHo]]}b@A~_X`?_orH@h`BbKvHo]\@_c}~OwxBb@KWo]\@_kwW@G{|u?rH?M\@_`A~?Hc|bOsWoX`@_`KW@h`

>  <Molecule Name>
BTM04124

>  <Molecule Name 2>
BTM04124

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-13-8-12(11-4-2-1-3-5-11)18(24)19(25)20(13)35-10-15(21(32)27-9-17(30)31)28-16(29)7-6-14(26)22(33)34/h1-5,8,14-15H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
ZXKSVYGSKAZHGI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.5244

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04124

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

>  <Precursor_InChIKey>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 C 15.5884 8.2499 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 11
M  V30 36 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@KLodfkghTPH``HXbIHcHhhheCeEDhdidUeEKNEJihHbbjBXFbijX@@@ !Bo]\Bus}~@Gy}u{vH_]_|b@KWOwx@_kwW@h`Bus}~?M\@_kwW@Gz}u{wW@m\Bb@KW?M\@_`A~@h`Bb@KWoX`@_`KW@h`

>  <Molecule Name>
BTM04125

>  <Molecule Name 2>
BTM04125

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-13-8-12(11-4-2-1-3-5-11)18(24)20(19(13)25)35-10-15(21(32)27-9-17(30)31)28-16(29)7-6-14(26)22(33)34/h1-5,8,14-15H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
GTPINXOEURXQEK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04125

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

>  <Precursor_InChIKey>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.7499 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 9.0932 6.0 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0
M  V30 5 Cl 10.3923 6.7499 0.0 0
M  V30 6 C 7.7942 6.75 0.0 0
M  V30 7 S 7.7942 2.25 0.0 0
M  V30 8 C 6.4951 4.5 0.0 0
M  V30 9 Cl 7.7942 8.25 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 5.1961 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 3.8971 4.5 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 2.598 3.75 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 C 2.598 2.25 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@OJobnkghTPH`bHXBAHcHhhihdUEDdhmLTeEKNIDfhHbJ`hIajijX@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@M\Bb@KW@m^}_`A~@Gx@upJH@m\BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04126

>  <Molecule Name 2>
BTM04126

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-13-8-12(11-4-2-1-3-5-11)20(19(25)18(13)24)35-10-15(21(32)27-9-17(30)31)28-16(29)7-6-14(26)22(33)34/h1-5,8,14-15H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
PTXNEHRAVGDQQI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04126

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

>  <Precursor_InChIKey>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 12.9903 3.7499 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 Cl 7.7942 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 7.7942 3.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 6.4951 4.5 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 3.75 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 C 5.1961 2.25 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 2 8 10
M  V30 37 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@@f`Zagod\PH`bHXbA@aRHrJJJZYKJJIIQZXiJJV\RY]SUUUPTDpuTuL`@@ !B_c?W_Xb}u?q~Oxc|_c?WoXb}bKwW?Gx?u{wWoXb}u?q~Owx?_c?WoXa}u{vHoWx?u?q~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04127

>  <Molecule Name 2>
BTM04127

>  <InChI>
InChI=1S/C22H23Cl4N3O6S/c23-16-15(10-4-2-1-3-5-10)20(19(26)18(25)17(16)24)36-9-12(21(33)28-8-14(31)32)29-13(30)7-6-11(27)22(34)35/h1-5,11-12,17,20H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
DABAYDURGSGKEL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl4N3O6S

>  <Major_Isotope_Mass>
597.006167

>  <ALogP>
1.4977

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04127

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H

>  <Precursor_InChIKey>
HLQDGCWIOSOMDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 24 C -6.0621 -2.9999 0.0 0
M  V30 25 C -7.7942 -1.9999 0.0 0
M  V30 26 C -6.9282 -3.4999 0.0 0
M  V30 27 C -7.7942 -2.9999 0.0 0
M  V30 28 C -8.6602 -1.4999 0.0 0
M  V30 29 C -8.6602 -3.4999 0.0 0
M  V30 30 C -9.5262 -1.9999 0.0 0
M  V30 31 C -9.5262 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 2 22 23
M  V30 34 1 26 27
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKDfyYm^um[VuDTbRjZfVn^Zjjj`@@@@@`@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|wOWx@M?pwoGx@MstwoC_|Mwu~@C^|MpI~@C]}MpHwoC\}

>  <Molecule Name>
BTM04128

>  <Molecule Name 2>
BTM04128

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
CIEBKUJSISHZFF-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(C3=C(C=4C(C=C3)=CC=CC4)C=C2)C=C1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04128

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RSBSTIBFPNNSTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(C3=C(C=4C(C=C3)=CC=CC4)C=C2)C=C1

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11,19H

>  <Precursor_InChIKey>
RSBSTIBFPNNSTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -6.4951 -4.4999 0.0 0
M  V30 24 C -9.0932 -2.9999 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -7.7942 -5.2499 0.0 0
M  V30 27 C -9.0932 -4.4999 0.0 0
M  V30 28 O -7.7942 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 19 20
M  V30 30 2 22 25
M  V30 31 2 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc@H@@HIrVk[R[efu{eeW\RdyjNZvjjjh@@@@h@@@ !Buwu~O}_|_`AWoS]|oc|w?Gx@U{uW_X`Bu?q~@Hb}b@KW@d`BRKu~@Gx@bKvH@m_|b@JHoXb}

>  <Molecule Name>
BTM04129

>  <Molecule Name 2>
BTM04129

>  <InChI>
InChI=1S/C20H18O8/c21-10-5-6-11-9(7-10)8-14(13-4-2-1-3-12(11)13)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h1-8,15-18,20-24H,(H,25,26)

>  <InChiKey>
FHYHXRXWTTXUJQ-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C(C3=C(C1)C=C(O)C=C3)=CC=CC2)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O8

>  <Major_Isotope_Mass>
386.100168

>  <ALogP>
1.5646

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04129

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQMOAZUCUQQAQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C(C3=C(C1)C=C(O)C=C3)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C14H10O2/c15-10-5-6-11-9(7-10)8-14(16)13-4-2-1-3-12(11)13/h1-8,15-16H

>  <Precursor_InChIKey>
JQMOAZUCUQQAQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.068

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -9.0932 0.0 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -10.3923 -0.7499 0.0 0
M  V30 23 C -10.3923 -2.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 25 O -11.6913 0.0 0.0 0
M  V30 26 C -11.6913 -2.9999 0.0 0
M  V30 27 C -10.3923 -5.2499 0.0 0
M  V30 28 C -11.6913 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 26 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 30 2 22 23
M  V30 31 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc@H@@HIrVkCR[efu{Vue\Rhiju^vjjjh@@@`H@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@Mwpw_Gx@u{wW_C]|M{u~@C^}Mwpw_Gx@

>  <Molecule Name>
BTM04130

>  <Molecule Name 2>
BTM04130

>  <InChI>
InChI=1S/C20H18O8/c21-14-8-9-7-10(5-6-11(9)12-3-1-2-4-13(12)14)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h1-8,15-18,20-24H,(H,25,26)

>  <InChiKey>
WISVVADHMQOMRY-UHFFFAOYSA-N

>  <SMILES>
OC=1C=2C(C3=C(C1)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O8

>  <Major_Isotope_Mass>
386.100168

>  <ALogP>
1.5646

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04130

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQMOAZUCUQQAQB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C(C3=C(C1)C=C(O)C=C3)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C14H10O2/c15-10-5-6-11-9(7-10)8-14(16)13-4-2-1-3-12(11)13/h1-8,15-16H

>  <Precursor_InChIKey>
JQMOAZUCUQQAQB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
210.068

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4952 0.0 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 6.4952 1.5 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 5.1961 3.75 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 1.848 -2.049 0.0 0
M  V30 14 C 3.348 -2.049 0.0 0
M  V30 15 O 9.0932 0.0 0.0 0
M  V30 16 O 10.3923 2.25 0.0 0 CHG=-1
M  V30 17 C 6.4952 4.5 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 O 0.0 -2.25 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 O -1.299 1.5 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 0.0 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 12 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 17
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoAhD@Ht{rZsWlnrJIQJIRJK^IQSJIPVcZ`hJfJjjfb@@ !B@m^}upA~OwxBu?qHo]^}upA~@Gx?_aAUJU|?_`KW?Hb}upJwwwz}u{vHo[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM04131

>  <Molecule Name 2>
BTM04131

>  <InChI>
InChI=1S/C18H22O11/c1-18(2,7-27-16(26)9-6-4-3-5-8(9)14(22)23)29-17-12(21)10(19)11(20)13(28-17)15(24)25/h3-6,10-13,17,19-21H,7H2,1-2H3,(H,22,23)(H,24,25)/p-1

>  <InChiKey>
YKZWKRXXBXHLNH-UHFFFAOYSA-M

>  <SMILES>
O(CC(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)C(=O)C=2C(=CC=CC2)C([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21O11

>  <Major_Isotope_Mass>
413.108386

>  <ALogP>
-0.971

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04131

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LTLINVWNJJAVGH-UHFFFAOYSA-M

>  <Precursor_SMILE>
O(CC(O)(C)C)C(=O)C=1C(=CC=CC1)C([O-])=O

>  <Precursor_InChI>
InChI=1S/C12H14O5/c1-12(2,16)7-17-11(15)9-6-4-3-5-8(9)10(13)14/h3-6,16H,7H2,1-2H3,(H,13,14)/p-1

>  <Precursor_InChIKey>
LTLINVWNJJAVGH-UHFFFAOYSA-M

>  <Precursor_Major_Isotope_Mass>
237.0762

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@HIrVkIMrsZ}kZbUEMVmUUUP@@D@@@ !BUpJWoWy@r@JW@gx@e{w~`Dc|epIW@db}_dAH@gy_rKuHoWy_ROqHoTb}ROp

>  <Molecule Name>
BTM04132

>  <Molecule Name 2>
BTM04132

>  <InChI>
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-14,16-19H,(H,20,21)

>  <InChiKey>
GIRALEWNTWEAKH-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O7

>  <Major_Isotope_Mass>
320.089603

>  <ALogP>
0.6688

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04132

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWAZRIHNYRIHIV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C=CC(=C2)O

>  <Precursor_InChI>
InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

>  <Precursor_InChIKey>
JWAZRIHNYRIHIV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0575

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Br 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Br 10.3923 1.4999 0.0 0
M  V30 21 C 11.2583 2.9999 0.0 0
M  V30 22 C 10.3923 4.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 C 11.2583 3.9999 0.0 0
M  V30 27 Br 10.3923 5.4999 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Br 12.1243 4.4999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Hab]Nmd\V^PLPcDXqALQPHrqElQ{DrJJJZ[IIQQQISISHkJJV\RUSPQDUTEPSDuUMS@@@@ !B@m\@_gwW?Hc|us}~?M\@_gwW_]_|us}~@Gy}u?sW?H`?_`KW_]\@_`A~oX`@_gwW@hc|bOrHOwx?_`A~oXa}us}~@m\?_gwWoXc|bC}~

>  <Molecule Name>
BTM04133

>  <Molecule Name 2>
BTM04133

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)12(4-8(7)24)39-19-17(28)15(26)16(27)18(29)20(19)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
DYNVNUICHYOCOM-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04133

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Br 12.9903 3.7499 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 8.9999 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 Br 15.5884 8.2499 0.0 0
M  V30 21 C 14.2894 10.4999 0.0 0
M  V30 22 C 11.6913 10.5 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 C 12.9903 11.25 0.0 0
M  V30 27 Br 10.3923 11.25 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 Br 12.9903 12.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HabUNmd\V^PLPcDXqA@`sDrqElQ{DrJJJZYIKQQQISISHkJJV\RUSPQDUTEPSDuUMS@@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upJHoWx@u{vH@m_|_c~HoWx@_`CWo]^}b@KW@h`B_c}~Owx@bKu~@M^}b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04134

>  <Molecule Name 2>
BTM04134

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)12(4-8(7)24)39-19-16(27)15(26)17(28)20(18(19)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PYWOOEDMODONQP-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04134

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Br 6.9282 7.4999 0.0 0
M  V30 21 C 5.1961 7.5 0.0 0
M  V30 22 C 4.3301 6.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 C 4.3301 7.0 0.0 0
M  V30 27 Br 3.4641 5.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Br 3.4641 7.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HabQNmd\V^PLPcDXBMLRsDrqElQ{DrJJJZIIKSQQISISHkJJV\RUSPQDUTEPSDuUMS@@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@JH?M^}_`BHo]_|_c~H@gx?_`CWo]^}bKwWoXb}_c}~Owx?b@I~O}^}bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04135

>  <Molecule Name 2>
BTM04135

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)12(4-8(7)24)39-19-15(26)17(28)20(18(29)16(19)27)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PZUHIVZFEQHODO-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04135

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 18.1865 3.7499 0.0 0
M  V30 2 C 16.8874 4.4999 0.0 0
M  V30 3 C 16.8874 5.9999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Br 18.1865 6.7499 0.0 0
M  V30 6 C 15.5884 6.7499 0.0 0
M  V30 7 Br 15.5884 2.2499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Br 15.5884 8.2499 0.0 0
M  V30 10 C 14.2894 5.9999 0.0 0
M  V30 11 Br 12.9903 3.7499 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 10.3923 6.7499 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 Br 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 10.3923 3.7499 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 Br 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSD|qL``kDrJJJZ[YQQYIYQJJ[IJJV\RQIPQDUA@UUSMUMS@@@@ !B@m\@_gwW?Hc|us}~@m\@_gwW_]\BupA~@m\BbGwW@Gx@_`JH?H`@_`A~?H`@_kvH@m\?_orH_]\@_`A~@m_|b@A~oX`@_orH@m]}upA~

>  <Molecule Name>
BTM04136

>  <Molecule Name 2>
BTM04136

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)12(4-11(7)39-20-18(28)16(26)15(25)17(27)19(20)29)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
KGCHIILXDWGZQE-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04136

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 11.2499 0.0 0
M  V30 2 C 14.2894 10.4999 0.0 0
M  V30 3 C 12.9903 11.2499 0.0 0
M  V30 4 C 14.2894 8.9999 0.0 0
M  V30 5 Br 12.9903 12.7499 0.0 0
M  V30 6 C 11.6913 10.4999 0.0 0
M  V30 7 Br 15.5884 8.2499 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Br 10.3923 11.25 0.0 0
M  V30 10 C 11.6913 8.9999 0.0 0
M  V30 11 Br 12.9903 6.7499 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 5.9999 0.0 0
M  V30 16 Br 7.7942 6.75 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 C 11.6913 4.4999 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 Br 12.9903 3.7499 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSD|qLlPhHrJJJZ[YQQYKIQJJ[IJJV\RQIPQDUA@UUSMUMS@@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoXc|bGu~@Gx?bOrH@gx@_`BH?Hb}b@JHoWx@bOsW?Hc|_`BHoWx@b@JH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04137

>  <Molecule Name 2>
BTM04137

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-4-12(8(24)3-11(7)39-20-18(28)16(26)15(25)17(27)19(20)29)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ORGYUZAJUPMIIL-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04137

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 Br 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 Br 3.4641 5.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 Br 3.4641 1.5 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 Br 5.1961 4.5 0.0 0
M  V30 12 O 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.0621 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 7.7942 3.9999 0.0 0
M  V30 21 Br 6.9282 5.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 Br 8.6602 4.4999 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSD|BBlQkDrJJJZ[YQQIIKSJJ[IJJV\RQYPQDUAAEUSMUMS@@@@ !BOwz}uwvH?M\?_orHOwz}uwvHoX`?_kwWOw{|u{vHo]^}us}~?M_|u{vHo]\?_orHo]\@_kvH?M\?_c}~o]^}bC}~@h`?_kvHo]_|us}~

>  <Molecule Name>
BTM04138

>  <Molecule Name 2>
BTM04138

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-11(39-20-18(28)16(26)15(25)17(27)19(20)29)12(4-8(7)24)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PNGUPVIJMLFLOS-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=CC(=C1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04138

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)6(2-4(3)14)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
RTUZOQFRIPIWPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHapHBbLbbbfafbfbjbTTvRTTlxd|b`bHBHbjfZjZf@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}_|uwvHo]\B_c~H@gx?u{vHoXb}bOrHoWx@b@KW?Hc|_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04139

>  <Molecule Name 2>
BTM04139

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-5-14(17(19(10)26)9-1-2-11(24)20(27)18(9)25)37-8-13(21(34)29-7-16(32)33)30-15(31)6-4-12(28)22(35)36/h1-3,5,12-13H,4,6-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
IPQOGKJZQPXKAN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04139

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHarHBBLbbbfafbfarbTTvRTTlxd|b`bHBHbjfZjZf@@@ !BbGvH@gx?_`BHo]]}bKvH?Gx?bKu~@Gx?b@KW?H`BbGu~@H`BbGvH@gx?bGwWoXb}_c~H@gx?bKvH_X`BbOq~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04140

>  <Molecule Name 2>
BTM04140

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-5-14(20(27)17(10)9-1-2-11(24)19(26)18(9)25)37-8-13(21(34)29-7-16(32)33)30-15(31)6-4-12(28)22(35)36/h1-3,5,12-13H,4,6-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YUWKYNGPIZIVGR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04140

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 12.9903 2.2499 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 11.6913 1.4999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 15.5884 3.7499 0.0 0
M  V30 9 C 11.6913 4.5 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 10.3923 3.75 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@arHbbLbbbfafbbTIbTTvRTTlxd|R`bHBHhjfZjZf@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BuwvHo]_|_c~H@gx?u{wWoXb}upKWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04141

>  <Molecule Name 2>
BTM04141

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-4-12(25)20(17(10)9-1-2-11(24)19(27)18(9)26)37-8-14(21(34)29-7-16(32)33)30-15(31)6-5-13(28)22(35)36/h1-4,13-14H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QGGYUZAMFLMKFP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04141

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcrHbBLbbbbbcbtJRbTTvRTTlxd\B`JHBBJjfZjZf@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}bGvH_Wx?b@JHoXc|bKvH@gx?bKwWoXb}_c~H?Gx?bKvHoXc|bOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04142

>  <Molecule Name 2>
BTM04142

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-3-11(24)19(26)17(10)9-1-5-14(20(27)18(9)25)37-8-13(21(34)29-7-16(32)33)30-15(31)6-4-12(28)22(35)36/h1-3,5,12-13H,4,6-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SEENJBSQOFAWAY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04142

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcpHRbLbbbbbcbtrVbTTvRTTlxd\B`JHBBJjfZjZf@@@ !B_`CW?Hc|_`CW_Xa}_`CW?H`BupI~Owx@u{wWo]_|_c?Wo]]}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04143

>  <Molecule Name 2>
BTM04143

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-4-11(24)19(27)17(10)9-1-2-12(25)20(18(9)26)37-8-14(21(34)29-7-16(32)33)30-15(31)6-5-13(28)22(35)36/h1-4,13-14H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HPPVNESSNNURLS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04143

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2894 4.5 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 N 10.3923 -0.75 0.0 0
M  V30 16 C 7.7942 -0.7499 0.0 0
M  V30 17 Cl 14.2894 6.0 0.0 0
M  V30 18 C 15.5884 3.7499 0.0 0
M  V30 19 Cl 11.6913 1.4999 0.0 0
M  V30 20 C 14.2894 1.5 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 Cl 16.8874 4.4999 0.0 0
M  V30 25 C 15.5884 2.25 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GFhZio`\RPH``HXb@haJHzbLbbbbTJfbbbTtLuRTTlxTrF`bJHJbIhZjZf@@@ !Bu{u~O}_|bKwW_Wx@uwvH?Gx?upJHo]]}bKvH?Gx?upI~Oxc|_c~Ho]^}bKwWoXb}_c~H@gx?bKvHoX`BbOq~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04144

>  <Molecule Name 2>
BTM04144

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-4-11(24)18(26)17(10)9-1-2-12(25)19(27)20(9)37-8-14(21(34)29-7-16(32)33)30-15(31)6-5-13(28)22(35)36/h1-4,13-14H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XEDOVLNEFQOHLC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04144

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHarHBBDhcHhhihYhiidUDhildhiYqIyEADPuUUUSMUMSB@@@ !BbGvH?Gx?_`BH_]]}bGvH?Gx?_`BH_]_|bOq~Oxc|_`BH_Xa}bOq~@Hc|u?rH_]]}_`A~Oxc|b@JH_Wx@bOsW@h`B_`BH_Wx?bOp

>  <Molecule Name>
BTM04145

>  <Molecule Name 2>
BTM04145

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-2-1-8(17(25)19(9)27)16-18(26)10(24)5-13(20(16)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-13,18H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PXGCKOLWWGWJOL-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C(=C(Cl)C=C2)Cl)Cl)C(C(=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.2496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04145

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-4-7(14)11(17)9(6)5-1-2-8(15)12(18)10(5)16/h1-4H

>  <Precursor_InChIKey>
OKBJVIVEFXPEOU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.9282 7.5 0.0 0
M  V30 21 Cl 5.1961 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 6.9282 8.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH`bHXBGH`jHFbLbbbfbtrbTrRbtqRTTlxdBr`bH`hJJZZjZf@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@I~@M^}bKvH@m_|u?rH@gx?u{wWoXb}u{vHo]_|_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04146

>  <Molecule Name 2>
BTM04146

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-13(25)12(24)5-10(11)9-1-3-16(20(27)19(9)26)37-8-15(21(34)29-7-18(32)33)30-17(31)4-2-14(28)22(35)36/h1,3,5-6,14-15H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RABLBQCRQYWLFR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04146

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 Cl 2.598 4.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 2.598 6.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@HnhVio`\RPH``HdbGH`jHFbLbbbbTTqbTrRbtqRTTlxTBr`bJ@hJJZZjZf@@@ !B_`BH@m\BbKu~@M^}_`BH@hc|upKW@gx?bKu~@M^}u{vH@gx?_c}~Oxb}u{vH_]]}_c~H@gx?bKvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04147

>  <Molecule Name 2>
BTM04147

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(10-5-13(25)14(26)6-12(10)24)19(27)20(11)37-8-16(21(34)29-7-18(32)33)30-17(31)4-3-15(28)22(35)36/h1-2,5-6,15-16H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BINHFXUISUTUAX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(=C(C=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04147

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 2.2499 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 N 10.3923 -0.75 0.0 0
M  V30 16 C 7.7942 -0.7499 0.0 0
M  V30 17 Cl 11.6913 1.5 0.0 0
M  V30 18 C 14.2894 1.4999 0.0 0
M  V30 19 C 15.5884 3.7499 0.0 0
M  V30 20 C 10.3923 -2.25 0.0 0
M  V30 21 O 7.7942 -2.2499 0.0 0
M  V30 22 N 6.4951 0.0 0.0 0
M  V30 23 C 15.5884 2.2499 0.0 0
M  V30 24 Cl 16.8874 4.4999 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 5.1961 -0.7499 0.0 0
M  V30 28 Cl 16.8874 1.4999 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRao`\RPH``HXb@hcjHvbLbbbbTJfbbRfRfQVTTlxTRZ`bJHJ`fIjjZf@@@ !Bb@I~@Hb}upJH?Gx?bOsWoWx@bKwW@hc|upKWoWx@bKu~@Gx@upJH@m\BupKW@gx@u{u~@Gx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04148

>  <Molecule Name 2>
BTM04148

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(10-5-13(25)14(26)6-12(10)24)20(19(11)27)37-8-16(21(34)29-7-18(32)33)30-17(31)4-3-15(28)22(35)36/h1-2,5-6,15-16H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SUJPSJROIGIHDN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04148

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 Cl 7.7942 5.9999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 Cl 11.2583 5.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCH`HHbbLbbbfafbrRrbTTvRTTlxd\|`bHB@jjfZjZf@@@ !B_c~H_]^}bOq~O}_|_c~Ho]^}_c~H?M^}bGvH_Xc|bOrHoXb}b@JHoWx@b@KW?Hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04149

>  <Molecule Name 2>
BTM04149

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(19(26)20(11)27)10-5-16(13(25)6-12(10)24)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DOOKWBYNZNSABH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04149

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 7.4999 0.0 0
M  V30 5 Cl 5.1961 5.4999 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 Cl 6.9282 8.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCH`JHbBLbbbfafbrVRbTTvRTTlxd\|`bHB@jjfZjZf@@@ !BbGvH?Gx?_`BHo]]}bKvH?Gx?bKu~@Gx?b@JH@gx@_`BH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04150

>  <Molecule Name 2>
BTM04150

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(19(26)20(11)27)10-5-13(25)16(6-12(10)24)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OFSJJXPUWQWDGS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04150

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 6.7499 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 C 11.6913 4.5 0.0 0
M  V30 4 C 12.9903 6.7499 0.0 0
M  V30 5 Cl 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.75 0.0 0
M  V30 7 Cl 12.9903 8.2499 0.0 0
M  V30 8 C 14.2894 6.0 0.0 0
M  V30 9 C 12.9903 2.25 0.0 0
M  V30 10 C 14.2894 4.5 0.0 0
M  V30 11 C 11.6913 1.4999 0.0 0
M  V30 12 C 14.2894 1.5 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 12.9903 -0.7499 0.0 0
M  V30 18 Cl 15.5884 -0.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 12.9903 -2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@bJHrbLbbbfafbRRVfTTvRTTlxd\B`bHBBJjfZjZf@@@ !Bb@I~@Hb}u?rH?Gx?bOq~@Hb}bOsW@hb}_`A~@H`BupKW@hb}_`BH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04151

>  <Molecule Name 2>
BTM04151

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(19(26)20(11)27)10-5-12(24)13(25)6-16(10)37-8-15(21(34)29-7-18(32)33)30-17(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UDHRKUVTMPORMA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04151

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C(=C2)Cl)Cl)Cl)=C(C(Cl)=C(C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <Precursor_InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 1.0 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -6.9282 1.5 0.0 0
M  V30 25 C -5.1961 1.5 0.0 0
M  V30 26 C -6.9282 -1.4999 0.0 0
M  V30 27 C -7.7942 0.0 0.0 0
M  V30 28 C -7.7942 1.0 0.0 0
M  V30 29 C -6.9282 2.5 0.0 0
M  V30 30 C -5.1961 2.5 0.0 0
M  V30 31 C -6.0621 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 20
M  V30 33 1 23 26
M  V30 34 2 27 28
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfRfbTTtUDTbrZfVvn^Zjjj`@@@@@`@@@ !B_c~Ho]^}upI~w{]}bKwW?]_|_m~~O}]}uwwW?Gx?uwwWo]_|_c}~@M]}u{wW@h`B_c?W?M^}_`A~@H`B

>  <Molecule Name>
BTM04152

>  <Molecule Name 2>
BTM04152

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
ZLODITAAAWZZAB-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2C=3C=4C(C=CC3C=CC2C=C1)=CC=CC4)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04152

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCFYKAAKPJSBFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2C=3C=4C(C=CC3C=CC2C=C1)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-15-10-9-13-6-8-14-7-5-12-3-1-2-4-16(12)18(14)17(13)11-15/h1-11,19H

>  <Precursor_InChIKey>
WCFYKAAKPJSBFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Br 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 6.4951 6.0 0.0 0
M  V30 13 Br 10.3923 8.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 5.1961 6.75 0.0 0
M  V30 16 C 6.4951 4.5 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 3.8971 6.0 0.0 0
M  V30 20 C 5.1961 3.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Br 2.598 6.75 0.0 0
M  V30 25 C 3.8971 4.5 0.0 0
M  V30 26 Br 5.1961 2.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Br 2.598 3.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@@flVJehTZVPLP`HdqCLSkDfqKlSHhhheDdYhdeEDilUeEKNELahHbbhJBZIjjZf@@@ !B_`CW@hc|u{u~@Hb}_`CW?M\BbOrH@hc|u{vHoWx@upI~Ox`Bb@KWoXb}u{vHoWx@_`A~O}_|_c~H?M^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM04153

>  <Molecule Name 2>
BTM04153

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-3-8(4-10(24)17(9)27)38-19-11(25)5-12(26)20(18(19)28)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DWYCXMPXIKULDV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
6.0826

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04153

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 O 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 9.0932 9.0 0.0 0
M  V30 12 Br 12.9903 6.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 9.0932 10.5 0.0 0
M  V30 15 C 7.7942 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 11.25 0.0 0
M  V30 18 C 6.4951 9.0 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Br 7.7942 12.75 0.0 0
M  V30 22 C 6.4951 10.5 0.0 0
M  V30 23 Br 5.1961 8.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Br 5.1961 11.25 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@DilVAmhTZVPLPcDDBMLPkDZqElSHhhihdmLdhhdimLTeEKNIHjhHbJ``jJZZjZf@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|b@JH@m^}bKu~@M\Bb@JH?M^}_`BHoWx@_`CW@h`BupJH@gx@u{u~@M\Bu?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04154

>  <Molecule Name 2>
BTM04154

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-3-8(4-10(24)17(9)26)38-20-11(25)5-14(18(27)19(20)28)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BGRJQHHNCOXHDE-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04154

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Br 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Br 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 14.2894 4.4999 0.0 0
M  V30 12 S 10.3923 2.25 0.0 0
M  V30 13 C 15.5884 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 C 16.8874 4.4999 0.0 0
M  V30 17 C 15.5884 6.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Br 18.1865 3.7499 0.0 0
M  V30 20 C 16.8874 5.9999 0.0 0
M  V30 21 Br 15.5884 8.2499 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Br 18.1865 6.7499 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@JelVImhTZVPLPcDDqM@aKDJqNlSHhhihdXddheMeMMdeEKNI@lhHbJBBbjfZjZf@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?_c}~Oxa}u{wWoWx?_c?W@hb}u{wWoWx@u{u~O}\B_c?W?M^}_`CWo]\BupI~@Gx@u{vH?M_|u{u~@@

>  <Molecule Name>
BTM04155

>  <Molecule Name 2>
BTM04155

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-3-8(4-10(24)17(9)26)38-20-14(5-11(25)18(27)19(20)28)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZUXFUUBESCWRCP-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04155

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Br 10.3923 1.4999 0.0 0
M  V30 6 C 11.2583 2.9999 0.0 0
M  V30 7 O 8.6602 4.4999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 Br 12.1243 2.4999 0.0 0
M  V30 10 C 11.2583 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Br 10.3923 5.4999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Br 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Br 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLPKDRBLlSHhhihdYdhllheEMdeEKNIOHhHbJ@HjjfZjZf@@@ !B_c~Ho]]}bOq~O}_|_c~Ho]]}u{wWo]\B_c?Wo]^}upI~Owx?u{wWoWx?u{vHo]_|bOq~Owx@u{wWo]\B_c?WoXb}u{u~O}\B_`CWoP

>  <Molecule Name>
BTM04156

>  <Molecule Name 2>
BTM04156

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-3-8(38-20-11(25)5-10(24)18(27)19(20)28)4-14(17(9)26)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LBEYPSJMKHHMJP-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(Br)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04156

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Br 10.3923 5.4999 0.0 0
M  V30 6 C 9.5262 6.9999 0.0 0
M  V30 7 O 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 Br 10.3923 7.4999 0.0 0
M  V30 10 C 8.6602 7.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Br 6.9282 7.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Br 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Br 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLPKDRqL`cHhhihdYdhmdheEMdeEKNIOHhHbJ@HjjfZjZf@@@ !B_c~Ho]]}bOq~O}_|_c~Ho]]}u{wWo]\B_c?Wo]^}upI~Owx?u{wW?M^}upI~O}^}bKwWoWx?u?q~O}^}u{wW?M\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM04157

>  <Molecule Name 2>
BTM04157

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-5-10(24)19(18(28)17(9)27)38-8-3-11(25)20(12(26)4-8)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GNHYQCMCUVDQOS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(C(Br)=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04157

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Br 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 Br 12.9903 6.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 14.2894 5.9999 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 C 16.8874 4.4999 0.0 0
M  V30 23 C 15.5884 6.7499 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Br 18.1865 3.7499 0.0 0
M  V30 28 C 16.8874 5.9999 0.0 0
M  V30 29 Br 15.5884 8.2499 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 Br 18.1865 6.7499 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@GBlYLnhTZVPLP`HXqKLQ[DNqOlSHhhheBdhieDeLhlmeMKNEFmhHbbj`fAjJjZf@@@ !Bu{wW@gx?_`CW_Xb}uwvH@m\B_c}~@M^}u{vH@m\BupI~Oxb}uwu~@M^}u{u~Ox`Bb@KW@gx?_c~HoWx@u{vH?M\Bb@I~@Hb}_c~H@`

>  <Molecule Name>
BTM04158

>  <Molecule Name 2>
BTM04158

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-3-8(4-10(24)17(9)27)38-19-12(26)5-11(25)18(28)20(19)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UJQWPYIMWNPXGA-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04158

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 12.75 0.0 0
M  V30 2 C 7.7942 11.25 0.0 0
M  V30 3 C 6.4951 10.5 0.0 0
M  V30 4 C 9.0932 10.5 0.0 0
M  V30 5 Br 5.1961 11.25 0.0 0
M  V30 6 C 6.4951 9.0 0.0 0
M  V30 7 Br 10.3923 11.2499 0.0 0
M  V30 8 C 9.0932 9.0 0.0 0
M  V30 9 C 7.7942 8.25 0.0 0
M  V30 10 O 7.7942 6.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 Br 7.7942 3.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Br 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Br 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Br 12.9903 3.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 9
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbYEcd\V^PLPcDXqKLSsDbBLlRkDrJJJXiQQSSI[QJJ[IJJV\BAIPQASUUUUSMUMSB@@@ !Bu{u~O}\BbKwWoWx@u{wW?M^}u?q~@M]}bOsW?Gx?upI~@M]}u{wW@m\B_`CW@hc|u{vHoWx@_c?W@m_|u{u~@M\BbOsW@gx@uwu~O}\B

>  <Molecule Name>
BTM04159

>  <Molecule Name 2>
BTM04159

>  <InChI>
InChI=1S/C22H20Br7N3O7S/c23-8-3-7(4-9(24)14(8)25)39-19-16(27)15(26)17(28)20(18(19)29)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
VBICYDLIFJOZPO-UHFFFAOYSA-N

>  <SMILES>
BrC1C(OC2=CC(Br)=C(Br)C(Br)=C2)=C(Br)C(C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br7N3O7S

>  <Major_Isotope_Mass>
1022.530556

>  <ALogP>
4.4349

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04159

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC(Br)=C(Br)C(Br)=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-1-4(2-6(14)9(5)17)20-12-8(16)3-7(15)10(18)11(12)19/h1-3H

>  <Precursor_InChIKey>
BNBFKFHSIPERIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 C 9.0932 -3.0 0.0 0
M  V30 27 C 7.7942 -2.25 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 5.1961 -2.25 0.0 0
M  V30 30 C 3.8971 -3.0 0.0 0
M  V30 31 C 2.598 -2.25 0.0 0
M  V30 32 C 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTsUU@HMHr@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwOWx?MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM04160

>  <Molecule Name 2>
BTM04160

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h7-10,19-22,24,26-28H,2-6,11-17H2,1H3,(H,29,30)/b8-7-,10-9-

>  <InChiKey>
CXOCCLBJLRJECE-QRLRYFCNSA-N

>  <SMILES>
C(CCCCCCC\C=C/C=C\CCCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-3.1011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04160

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBYXPOFIGCOSSB-QRLRYFCNSA-N

>  <Precursor_SMILE>
C(CCCCCCC\C=C/C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9-

>  <Precursor_InChIKey>
JBYXPOFIGCOSSB-QRLRYFCNSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 10.3923 -2.25 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 C 6.4951 -3.0 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0
M  V30 22 C 3.8971 -3.0 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjifjhBGHT !B_`BH?M_|uwwW@gx@uwwW@m]}upKW_]\BuwwW@m]}_c?W_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM04161

>  <Molecule Name 2>
BTM04161

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h7-10H,2-6,11-18H2,1H3,(H,21,22)(H,23,24)/b8-7-,10-9-

>  <InChiKey>
SNIFUHPKFVZDOZ-QRLRYFCNSA-N

>  <SMILES>
C(CCCCCCC\C=C/C=C\CCCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-2.1355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04161

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBYXPOFIGCOSSB-QRLRYFCNSA-N

>  <Precursor_SMILE>
C(CCCCCCC\C=C/C=C\CCCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9-

>  <Precursor_InChIKey>
JBYXPOFIGCOSSB-QRLRYFCNSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.75 0.0 0
M  V30 2 C 3.8971 5.9999 0.0 0
M  V30 3 C 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 6.7499 0.0 0
M  V30 5 Cl 2.598 3.75 0.0 0
M  V30 6 C 5.1961 3.75 0.0 0
M  V30 7 Cl 5.1961 8.2499 0.0 0
M  V30 8 C 6.4951 5.9999 0.0 0
M  V30 9 Cl 5.1961 2.2499 0.0 0
M  V30 10 C 6.4951 4.4999 0.0 0
M  V30 11 O 7.7942 6.7499 0.0 0
M  V30 12 O 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 5.9999 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.7499 0.0 0
M  V30 16 C 10.3923 3.7499 0.0 0
M  V30 17 Cl 10.3923 8.2499 0.0 0
M  V30 18 C 11.6913 5.9999 0.0 0
M  V30 19 S 10.3923 2.2499 0.0 0
M  V30 20 C 11.6913 4.4999 0.0 0
M  V30 21 Cl 12.9903 6.75 0.0 0
M  V30 22 C 9.0932 1.4999 0.0 0
M  V30 23 Cl 12.9903 3.7499 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 N 7.7942 -0.75 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 O 10.3923 -2.25 0.0 0
M  V30 29 N 11.6913 0.0 0.0 0
M  V30 30 O 6.4951 1.5 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 C 12.9903 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 14.2894 0.0 0.0 0
M  V30 35 C 2.598 -0.75 0.0 0
M  V30 36 O 15.5884 -0.75 0.0 0
M  V30 37 O 14.2894 1.5 0.0 0
M  V30 38 N 2.598 -2.25 0.0 0
M  V30 39 C 1.299 0.0 0.0 0
M  V30 40 O 1.299 1.5 0.0 0
M  V30 41 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 13 14
M  V30 43 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei]\AA@AcjUMMklR^QPH`bHXbAH`JHRBBhajHrJJJZ[IIJJYKZIQSYIQRsbPrrKJBHbjBHjjfZjZf@@@@ !Bu?q~@M]}bOsW@gx?upI~@M]}uwwW@m\BuwwW_]\B_c?W@gx@uwwW_]\Bu?q~@M\Bb@KW_Xa}_`A~O}\BupKW_Wx@upJH@m\B_`CW_Wx?upH

>  <Molecule Name>
BTM04162

>  <Molecule Name 2>
BTM04162

>  <InChI>
InChI=1S/C22H16Cl7N3O8S/c23-9-10(24)13(27)17-16(12(9)26)39-18-14(28)11(25)15(29)20(19(18)40-17)41-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NVCYMYFZRQPBRG-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C=2OC3=C(Cl)C(Cl)=C(Cl)C(=C3OC12)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O8S

>  <Major_Isotope_Mass>
726.847779

>  <ALogP>
6.228

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04162

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C(Cl)=C(Cl)C=2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC12

>  <Precursor_InChI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

>  <Precursor_InChIKey>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
455.7406

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 8.5 0.0 0
M  V30 2 C 5.1961 7.5 0.0 0
M  V30 3 C 4.3301 7.0 0.0 0
M  V30 4 C 6.0621 7.0 0.0 0
M  V30 5 Cl 3.4641 7.5 0.0 0
M  V30 6 C 4.3301 6.0 0.0 0
M  V30 7 Cl 6.9282 7.4999 0.0 0
M  V30 8 C 6.0621 6.0 0.0 0
M  V30 9 Cl 3.4641 5.5 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 O 6.9282 5.5 0.0 0
M  V30 12 O 5.1961 4.5 0.0 0
M  V30 13 C 6.9282 4.5 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.9282 2.4999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 S 6.9282 1.4999 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 13 14
M  V30 43 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei]\AA@AcjUMMklR^QPH`bHXbAH`JHRbBhbhHrJJJZ[IIJJ[YJIQSYIQRsbPrrKJBHbjBHjjfZjZf@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}u{wW@m\Bu{wWo]\B_c?W@gx@u{wW_]_|u{wW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04163

>  <Molecule Name 2>
BTM04163

>  <InChI>
InChI=1S/C22H16Cl7N3O8S/c23-9-10(24)12(26)17-16(11(9)25)39-18-13(27)14(28)20(15(29)19(18)40-17)41-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
VDVHFVGEMLKBQI-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C=2OC3=C(Cl)C(Cl)=C(C(Cl)=C3OC12)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O8S

>  <Major_Isotope_Mass>
726.847779

>  <ALogP>
6.228

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04163

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C(Cl)=C(Cl)C=2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC12

>  <Precursor_InChI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

>  <Precursor_InChIKey>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
455.7406

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 12 N 6.9757 -0.4067 0.0 0
M  V30 13 C 6.1667 0.9945 0.0 0
M  V30 14 C 7.6448 0.3364 0.0 0
M  V30 15 N 7.1448 1.2024 0.0 0
M  V30 16 C 7.5515 2.1159 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aI`@DTtxDeYEDhlhhUkNZjiiZhX`@ !Bck~PcV]SZDrNo|?RdHugTxz?ZDq~_q?jGvUSiw}~

>  <Molecule Name>
BTM04164

>  <Molecule Name 2>
BTM04164

>  <InChI>
InChI=1S/C9H14N4O3/c1-13-4-6(12-5-13)2-7(10)9(16)11-3-8(14)15/h4-5,7H,2-3,10H2,1H3,(H,11,16)(H,14,15)/t7-/m0/s1

>  <InChiKey>
ALSIEYMWGJCUOL-ZETCQYMHSA-N

>  <SMILES>
C(=O)([C@@H](N)CC=1N=CN(C1)C)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H14N4O3

>  <Major_Isotope_Mass>
226.10659

>  <ALogP>
-1.4868

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04164

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRMWTNUJHUMWMS-LURJTMIESA-N

>  <Precursor_SMILE>
OC(=O)[C@@H](N)CC=1N=CN(C1)C

>  <Precursor_InChI>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

>  <Precursor_InChIKey>
BRMWTNUJHUMWMS-LURJTMIESA-N

>  <Precursor_Major_Isotope_Mass>
169.0851

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.7288 2.3773 0.0 0
M  V30 2 C 10.7343 2.4819 0.0 0
M  V30 3 C 10.1465 1.6729 0.0 0
M  V30 4 C 10.3275 3.3954 0.0 0
M  V30 5 Cl 10.5532 0.7593 0.0 0
M  V30 6 C 9.152 1.7774 0.0 0
M  V30 7 Cl 10.9153 4.2044 0.0 0
M  V30 8 C 9.333 3.4999 0.0 0
M  V30 9 Cl 8.5642 0.9684 0.0 0
M  V30 10 C 8.7452 2.6909 0.0 0
M  V30 11 O 8.7452 4.309 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.9282 4.5 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 Cl 6.9282 5.5 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 5.1961 2.5 0.0 0
M  V30 22 Cl 5.1961 4.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 12 13
M  V30 42 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\NA@NmbUEcd\V^PH`bHXbAHcpHbbBhbjHrJJJZ[IIQQKHqJJ[IJJV\RZFAIPQDUADUUSMUMS@@@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}[zUozaNXS]C_CbpXwpxSItwPS]BMtM~NKAaMtHCQKAaRcrpX`MEMtHCQKA`lFDwPS]B@t]~NKAb@tTwP

>  <Molecule Name>
BTM04165

>  <Molecule Name 2>
BTM04165

>  <InChI>
InChI=1S/C22H16Cl7N3O7S/c23-11-9-10-19(39-18(9)15(27)13(25)12(11)24)16(28)14(26)17(29)20(10)40-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
MTTLRCSUOLLVKH-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O7S

>  <Major_Isotope_Mass>
710.852865

>  <ALogP>
5.0396

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04165

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <Precursor_InChIKey>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
439.7457

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.5556 7.0961 0.0 0
M  V30 2 C 4.1434 6.2871 0.0 0
M  V30 3 C 3.7367 5.3736 0.0 0
M  V30 4 C 5.1379 6.3916 0.0 0
M  V30 5 Cl 2.7422 5.269 0.0 0
M  V30 6 C 4.3245 4.5646 0.0 0
M  V30 7 Cl 5.5447 7.3052 0.0 0
M  V30 8 C 5.7257 5.5826 0.0 0
M  V30 9 Cl 3.9177 3.651 0.0 0
M  V30 10 C 5.319 4.6691 0.0 0
M  V30 11 O 6.7202 5.4781 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 12 13
M  V30 42 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\NA@NmbUEcd\V^PH`bHXbAHcrHbbL``jHrJJJZ[IIQSYYQJJ[IJJV\RZFAIPQDUADUUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?u?q~@M^}[zUozaNXS]C_CbpXwpxSItwPc]C_cm~Nc]C_cbpXc]B@tXwPKAc_cbpXc]BMtM~NwxxlFALgc]@lFM~N

>  <Molecule Name>
BTM04166

>  <Molecule Name 2>
BTM04166

>  <InChI>
InChI=1S/C22H16Cl7N3O7S/c23-11-9-10-12(24)20(17(29)16(28)19(10)39-18(9)15(27)14(26)13(11)25)40-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NFSUWPQHAUFHOF-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O7S

>  <Major_Isotope_Mass>
710.852865

>  <ALogP>
5.0396

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04166

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <Precursor_InChIKey>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
439.7457

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.5344 12.3281 0.0 0
M  V30 2 C 11.9243 10.9578 0.0 0
M  V30 3 C 10.4325 10.801 0.0 0
M  V30 4 C 12.806 9.7443 0.0 0
M  V30 5 Cl 9.5509 12.0145 0.0 0
M  V30 6 C 9.8224 9.4307 0.0 0
M  V30 7 Cl 14.2978 9.9011 0.0 0
M  V30 8 C 12.1959 8.374 0.0 0
M  V30 9 Cl 8.3307 9.2739 0.0 0
M  V30 10 C 10.7041 8.2172 0.0 0
M  V30 11 O 12.806 7.0036 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 Cl 7.7942 6.75 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 Cl 12.9903 3.7499 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 Cl 7.7942 3.75 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 12 13
M  V30 42 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\NA@NmbUEcd\V^PH`bHXbAHcrHbbLh`hHrJJJZ[IIQS[IQJJ[IJJV\RZFAIPQDUADUUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_CbpXwpxSItwPc]C_cdwPwxyMtALgwxyRc}~NDr]MtALgwx{_cdwPS]@SIrpXwxxSItwP

>  <Molecule Name>
BTM04167

>  <Molecule Name 2>
BTM04167

>  <InChI>
InChI=1S/C22H16Cl7N3O7S/c23-11-9-10-12(24)16(28)20(17(29)19(10)39-18(9)15(27)14(26)13(11)25)40-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
GWUKIQYSBYXCEU-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O7S

>  <Major_Isotope_Mass>
710.852865

>  <ALogP>
5.0396

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04167

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <Precursor_InChIKey>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
439.7457

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 17.5932 6.9339 0.0 0
M  V30 2 C 16.1014 6.7771 0.0 0
M  V30 3 C 15.2198 7.9906 0.0 0
M  V30 4 C 15.4913 5.4067 0.0 0
M  V30 5 Cl 15.8299 9.3609 0.0 0
M  V30 6 C 13.728 7.8338 0.0 0
M  V30 7 Cl 16.373 4.1932 0.0 0
M  V30 8 C 13.9996 5.25 0.0 0
M  V30 9 Cl 12.8463 9.0473 0.0 0
M  V30 10 C 13.1179 6.4635 0.0 0
M  V30 11 O 13.1179 4.0364 0.0 0
M  V30 12 C 11.6913 6.0 0.0 0
M  V30 13 C 11.6913 4.5 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 C 10.3923 3.7499 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Cl 7.7942 3.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 12 13
M  V30 42 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaU\NA@NmbUEcd\V^PH`bHXbAHcrHbBLhbjHrJJJZ[IIQSI[QJJ[IJJV\RZFAIPQDUADUUSMUMS@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_CbpXwpxSItwPc]C_cm~NDr__ceJODr^@tQLgTh?_ceJODr\SI}~NwxyRctwPDr]Rc}~N

>  <Molecule Name>
BTM04168

>  <Molecule Name 2>
BTM04168

>  <InChI>
InChI=1S/C22H16Cl7N3O7S/c23-11-9-10-12(24)14(26)17(29)20(19(10)39-18(9)16(28)15(27)13(11)25)40-4-6(21(36)31-3-8(34)35)32-7(33)2-1-5(30)22(37)38/h5-6H,1-4,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
UDQWWQKYXYHTRA-UHFFFAOYSA-N

>  <SMILES>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H16Cl7N3O7S

>  <Major_Isotope_Mass>
710.852865

>  <ALogP>
5.0396

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04168

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C(=C(C(=C1C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <Precursor_InChIKey>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
439.7457

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 2.9999 0.0 0
M  V30 2 C 13.8564 2.5 0.0 0
M  V30 3 O 12.9903 3.0 0.0 0
M  V30 4 C 13.8564 1.5 0.0 0
M  V30 5 O 12.9903 1.0 0.0 0
M  V30 6 C 14.7224 1.0 0.0 0
M  V30 7 C 12.9903 0.0 0.0 0
M  V30 8 O 15.5884 1.5 0.0 0
M  V30 9 C 14.7224 0.0 0.0 0
M  V30 10 O 12.1243 -0.5 0.0 0
M  V30 11 C 13.8564 -0.4999 0.0 0
M  V30 12 O 15.5884 -0.5 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 13.8564 -1.4999 0.0 0
M  V30 15 O 11.2583 1.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 3.4641 -1.5 0.0 0
M  V30 26 C 2.598 -1.9999 0.0 0
M  V30 27 C 2.598 -2.9999 0.0 0
M  V30 28 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcg@H@@HIrVkNrJZIQSIZEIIIIIBTuUUUMUUMU@`u@ !BUpIWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`BrKuH@lb}R@KHoT`BrKuH@gy@R@I~PD`B

>  <Molecule Name>
BTM04169

>  <Molecule Name 2>
BTM04169

>  <InChI>
InChI=1S/C20H34O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(21)27-20-17(24)15(22)16(23)18(28-20)19(25)26/h5-6,15-18,20,22-24H,2-4,7-13H2,1H3,(H,25,26)/b6-5-

>  <InChiKey>
GUPIXUKJXVCNMC-WAYWQWQTSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H34O8

>  <Major_Isotope_Mass>
402.225368

>  <ALogP>
-2.9929

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04169

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWWVWXASSLXJHU-WAYWQWQTSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-

>  <Precursor_InChIKey>
YWWVWXASSLXJHU-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
226.1932

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 0.0 0.0 0
M  V30 2 C 13.8564 -0.5 0.0 0
M  V30 3 O 13.8564 -1.5 0.0 0
M  V30 4 C 12.9903 0.0 0.0 0
M  V30 5 N 12.1243 -0.5 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 O 11.2583 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 -1.9999 0.0 0
M  V30 19 C 2.598 -2.9999 0.0 0
M  V30 20 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbya`@B@PqIm[UUUUjfjjfjAAr@ !B_c?W_Xa}bOrH_Wx?b@JH_Xc|bGvH@ha}bOrH_X`B_`BH?Gx@b@H

>  <Molecule Name>
BTM04170

>  <Molecule Name 2>
BTM04170

>  <InChI>
InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h5-6H,2-4,7-14H2,1H3,(H,17,18)(H,19,20)/b6-5-

>  <InChiKey>
XBPUCXAVBXOKOU-WAYWQWQTSA-N

>  <SMILES>
C(CCCCCCC/C=C\CCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H29NO3

>  <Major_Isotope_Mass>
283.214744

>  <ALogP>
-2.0273

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04170

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWWVWXASSLXJHU-WAYWQWQTSA-N

>  <Precursor_SMILE>
C(CCCCCCC/C=C\CCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-

>  <Precursor_InChIKey>
YWWVWXASSLXJHU-WAYWQWQTSA-N

>  <Precursor_Major_Isotope_Mass>
226.1932

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 24.2487 -4.5 0.0 0
M  V30 2 C 24.2487 -3.5 0.0 0
M  V30 3 O 25.1147 -3.0 0.0 0
M  V30 4 C 23.3826 -3.0 0.0 0
M  V30 5 O 23.3826 -2.0 0.0 0
M  V30 6 C 22.5166 -3.5 0.0 0
M  V30 7 C 22.5166 -1.4999 0.0 0
M  V30 8 O 22.5166 -4.5 0.0 0
M  V30 9 C 21.6506 -2.9999 0.0 0
M  V30 10 O 22.5166 -0.5 0.0 0
M  V30 11 C 21.6506 -2.0 0.0 0
M  V30 12 O 20.7846 -3.4999 0.0 0
M  V30 13 C 21.6506 0.0 0.0 0
M  V30 14 O 20.7846 -1.5 0.0 0
M  V30 15 C 21.6506 0.9999 0.0 0
M  V30 16 C 20.7846 -0.5 0.0 0
M  V30 17 C 20.7846 1.4999 0.0 0
M  V30 18 C 19.9185 0.0 0.0 0
M  V30 19 O 20.7846 2.4999 0.0 0
M  V30 20 C 19.9185 1.0 0.0 0
M  V30 21 C 19.0525 -0.5 0.0 0
M  V30 22 C 18.1865 0.0 0.0 0
M  V30 23 C 17.3205 -0.5 0.0 0
M  V30 24 C 16.4544 0.0 0.0 0
M  V30 25 C 15.5884 -0.5 0.0 0
M  V30 26 C 14.7224 0.0 0.0 0
M  V30 27 C 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.0 0.0 0
M  V30 29 C 12.1243 -0.5 0.0 0
M  V30 30 C 11.2583 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 8.6602 -0.5 0.0 0
M  V30 34 C 7.7942 0.0 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 C 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 -0.5 0.0 0
M  V30 38 C 4.3301 0.0 0.0 0
M  V30 39 C 3.4641 -0.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 9 11
M  V30 44 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emSPA@@@DBNIMKDlbfbTTrVfRbJRRRRRRRRRRDTbrZjjj`BJjjjjjjj`@@ !Bb@I~@Hb}_c}H@`c}_`@HoWx?ROrH?M^}bKu~O}_|u{wWoWx?u?sW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?sWo]_|u{wW?M^}u?sWo]_|

>  <Molecule Name>
BTM04171

>  <Molecule Name 2>
BTM04171

>  <InChI>
InChI=1S/C35H60O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(36)26-29(25-27)42-35-32(39)30(37)31(38)33(43-35)34(40)41/h24-26,30-33,35-39H,2-23H2,1H3,(H,40,41)

>  <InChiKey>
PSDORNQFLPDGEJ-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(CCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H60O8

>  <Major_Isotope_Mass>
608.428819

>  <ALogP>
-6.3423

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04171

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OHTBGMREZYLZQD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(CCCCCCCCCCCCCCCCCCCCCCC)=CC(O)=C1

>  <Precursor_InChI>
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3

>  <Precursor_InChIKey>
OHTBGMREZYLZQD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
432.3967

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 5.1961 3.75 0.0 0
M  V30 18 C 6.4951 1.5 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 3.8971 4.5 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 Cl 3.8971 1.5 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 3.8971 -4.5 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXbAHaPHJbIhcHhhiileDdhieLibdhiYqIEUADQTDEQMMUMS@@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|b@I~@Hb}bOsW@h`B_`A~@Hb}_`BH@m\Bb@KW@h`B_`A~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04172

>  <Molecule Name 2>
BTM04172

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(5-10(9)24)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZLHIXSBBANXILW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04172

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Cl 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 3.9999 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 3.9999 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.2583 5.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXbA@`rHJbIhcHhhiideEdhieLibdhiYqIEUADQTDEQMMUMS@@@@ !BoX`BbC}~@Gy}bKwW_X`BbC}~Owx@_kvH_Xb}upJHOwx?_`A~oXb}bKwW?H`?_`JHOwz}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM04173

>  <Molecule Name 2>
BTM04173

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(5-10(9)24)15-16(25)18(27)19(28)20(17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WMTHRRKXNIPRNM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04173

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 7.7942 5.9999 0.0 0
M  V30 15 C 6.0621 6.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 8.6602 7.4999 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 6.9282 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH`bHXBMH`rHJbIhcHhhihdeDThieLibdhiYpIEUADETDEQMMUMS@@@@ !Bu?sWoWx@_c?W@hc|upI~@M]}bKu~@M_|upI~Oxc|u{wWoXb}_`CW?Gx?bOsW@hc|uwu~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04174

>  <Molecule Name 2>
BTM04174

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(5-10(9)24)15-16(25)18(27)20(19(28)17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VJDOOTASMOAFQV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04174

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRHBbD`cHhhiimhdhTeDhildhiYqIyEADQPAEUSMUMS@@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoWx?b@JH_Xa}_c~H@hb}b@JHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04175

>  <Molecule Name 2>
BTM04175

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-8(15-16(24)18(26)20(28)19(27)17(15)25)1-3-12(9)38-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IFEBKXLVAYMJDQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04175

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 Cl 4.3301 2.9999 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 Cl 6.0621 5.9999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRHBBLhcHhhiimhdidmDhildhiYqIyEADQPAEUSMUMS@@@@ !Buwu~O}\BbGwWoWx@u{u~O}\Bu?sW_]\B_c?Wo]^}u?q~O}^}uwwW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04176

>  <Molecule Name 2>
BTM04176

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(15-16(24)18(26)20(28)19(27)17(15)25)5-12(9)38-7-11(21(35)30-6-14(33)34)31-13(32)4-3-10(29)22(36)37/h1-2,5,10-11H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LAERXJVNNSSZLA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04176

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
TYEDCFVCFDKSBK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 8.6602 5.4999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 C 10.3923 4.4999 0.0 0
M  V30 14 C 9.5262 5.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 Cl 11.2583 3.9999 0.0 0
M  V30 17 C 10.3923 5.4999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 11.2583 5.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtBOHaJHrJJJYSIISYSJJ[IJJV\BVAPQ@DEEULuTuL@@@ !Bu{wW?Gx?_`CWoXb}u{u~Owx?bOsWoXa}bGwW?Gx?b@KWoXb}upI~O}^}bKwWoWx?u?q~O}^}u{wW@m_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04177

>  <Molecule Name 2>
BTM04177

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-13-2-1-10(5-14(13)24)12-6-11(7-15(25)20(12)26)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UDSXVQLOBFAJSX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04177

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 5.1961 5.4999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 Cl 4.3301 7.0 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Cl 2.598 6.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@@f`Zagod\PH``HlbDhcjHrJJJIJYIJZYSJXiJJV\R^YPQDAPUDtuTuL@@@ !B_`BH@m\BbKu~@M^}_`BH@m_|upI~Oxa}_`CWo]^}b@I~O}_|_c~H_]^}bGwWoWx?bOq~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM04178

>  <Molecule Name 2>
BTM04178

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-6-12(10-1-2-13(24)14(25)5-10)20(26)17(7-11)36-9-16(21(33)28-8-19(31)32)29-18(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GDAPGKPMNLDKCB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04178

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 6.4951 6.0 0.0 0
M  V30 11 Cl 7.7942 8.25 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 5.1961 2.2499 0.0 0
M  V30 14 C 3.8971 4.4999 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 2.598 3.7499 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 Cl 3.8971 0.0 0.0 0
M  V30 23 C 2.598 2.2499 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 6.4951 -2.9999 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Cl 1.299 1.4999 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 7.7942 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 9.0932 -4.5 0.0 0
M  V30 34 C 7.7942 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 18 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@GB`\ngod\PH``HTbJhaZHrJJIJIJFIIQSS[KJJVLRQMPPTTEAMCUTuL@@@ !Bb@I~@Hb}u?rH?Hc|u{u~@Hb}bKwW?Hc|u?sWoWx@_`A~@M_|bOsW?H`BupI~@M^}_`A~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04179

>  <Molecule Name 2>
BTM04179

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-6-12(10-1-2-13(24)14(25)5-10)20(15(26)7-11)36-9-17(21(33)28-8-19(31)32)29-18(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GYTFDWDYJZOWJR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04179

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.0621 6.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 7.4999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbGH`HHrJJJYSIZEIQJJ[IJJV\BV^PQ@DDUULuTuL@@@ !B_`BH?M_|bGu~@M]}_`CW@m\B_c}~@M^}u{wW?Gx?uwwW@m]}u?q~O}]}bKwW_Wx?upI~O}]}uwwW?M_|_c}~@M]}_c?W@`

>  <Molecule Name>
BTM04180

>  <Molecule Name 2>
BTM04180

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-6-12(20(26)14(25)7-11)10-1-3-17(13(24)5-10)36-9-16(21(33)28-8-19(31)32)29-18(30)4-2-15(27)22(34)35/h1,3,5-7,15-16H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZHRRLWMFLJTBHO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04180

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 3.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 9
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbG@bJHrJJJYSIZYKQJJ[IJJV\BV^PQ@DDUULuTuL@@@ !B_`BH@m\BbGu~@M]}_`CW@m\B_c}~@M^}u{wW?Gx?u{wW_]_|u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04181

>  <Molecule Name 2>
BTM04181

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-6-12(20(26)14(25)7-11)10-1-2-13(24)17(5-10)36-9-16(21(33)28-8-19(31)32)29-18(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
FQQIKJFXHCLLRG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04181

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 0.0 0.0 0
M  V30 2 C 14.2894 1.4999 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 12.9903 2.2499 0.0 0
M  V30 5 Cl 16.8874 1.4999 0.0 0
M  V30 6 C 15.5884 3.7499 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 10.3923 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 9.0932 -4.5 0.0 0
M  V30 35 C 10.3923 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbK@crHRbLbbbrtTTtRNbTTvRTTlXx\B``IjjjjfZjZfD@@ !B_c?WoXa}u?q~Owx?bGvHoWx?b@KWoXa}_`BH_Wx?bOrH@hc|_`BH@m\BbKwWoWx@_c~H@h`BbKu~@H`Bu?rH?Gx@bKu~Ox`B

>  <Molecule Name>
BTM04182

>  <Molecule Name 2>
BTM04182

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,12,14-15,20H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VRQPHWXPTVEQNP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.5852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04182

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(=C(Cl)C=C2)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-4-8(12(17)11(16)5-7)6-1-2-9(14)10(15)3-6/h1-5H

>  <Precursor_InChIKey>
PVYBHVJTMRRXLG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Br 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 15.5884 3.7499 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 Br 12.9903 6.7499 0.0 0
M  V30 19 C 15.5884 6.7499 0.0 0
M  V30 20 C 16.8874 4.4999 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 C 16.8874 5.9999 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 Br 18.1865 6.7499 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@OFhYJao`\RPLPcDDBHlS[DrJJKIIIQQQISZYYYQRqccKjB@jhJ`fFjijX@@@ !B@m\@_kwW@h`BupKWo]^}upKWOwx@_kwW?M\BbC}~?M^}upA~@Gz}upA~o]\Bb@KWOw{|upA~o]^}us}~Ow{|u{vHo]_|us}~

>  <Molecule Name>
BTM04183

>  <Molecule Name 2>
BTM04183

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-10-1-3-16(13(26)5-10)36-17-6-11(24)12(25)7-18(17)37-9-15(21(33)28-8-20(31)32)29-19(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ULGRTGUNGVFTMC-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.2036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04183

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

>  <Precursor_InChIKey>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 O 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Br 8.6602 4.4999 0.0 0
M  V30 13 C 6.0621 5.9999 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 6.9999 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 Br 6.9282 7.4999 0.0 0
M  V30 22 C 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 6.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 4.3301 7.0 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 Br 3.4641 7.5 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@KLhYDno`\RPLP`HtqBlR{DrJJIIIISQJJISXiISRq`QiZBBJj`f`ZJijX@@@ !B_c?WoXa}upI~Owx?u{vH_Xb}upI~Ox`Bu{u~@Hb}_`CW@h`BupI~Ox`Bb@I~@M^}_`A~@M_|upJH@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04184

>  <Molecule Name 2>
BTM04184

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-10-1-3-16(11(24)5-10)36-17-6-13(26)18(7-12(17)25)37-9-15(21(33)28-8-20(31)32)29-19(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UXOFTKGUCMIIMM-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.0762

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04184

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

>  <Precursor_InChIKey>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 Br 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 C 9.5262 5.9999 0.0 0
M  V30 20 C 7.7942 5.9999 0.0 0
M  V30 21 O 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 8.6602 -0.5 0.0 0
M  V30 24 Br 10.3923 5.4999 0.0 0
M  V30 25 C 9.5262 6.9999 0.0 0
M  V30 26 C 7.7942 6.9999 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 8.6602 7.4999 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 Br 8.6602 8.4999 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@CHh]@bgolRPLP`HdqNlPGDrJJIIIZIJJJYQY[JIQq`RXzBBJji`Z`hfjX@@@ !Bb@I~@Hb}upJH@h`Bu{vHoXb}upJH@m^}_`A~@M\BupJH@hc|upI~@M^}bKvHoWx@_`CW@h`Bu?sWoWx@bKu~@Gx?upI~@M^}

>  <Molecule Name>
BTM04185

>  <Molecule Name 2>
BTM04185

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-10-1-3-16(11(24)5-10)36-17-7-18(13(26)6-12(17)25)37-9-15(21(33)28-8-20(31)32)29-19(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UYSCWJHHLWGJKG-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=CC(=C(Br)C1)OC=2C=C(C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.0762

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04185

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

>  <Precursor_InChIKey>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 Br 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 Br 5.1961 4.5 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Br 8.6602 4.4999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahYNio`\RPLPcDDqK@cKDrJJKIYQQIYJYQSYIQRqccrJB@jBBJjYjijX@@@ !BOwz}uwvH?M\?_c}~_Xb}bC}~o]\?_osWoXa}uwwWOw{|u{vHo]\?_orHo]\@_kvH@m\?_c}~o]^}bC}~?H`?_kvHo]_|us}~

>  <Molecule Name>
BTM04186

>  <Molecule Name 2>
BTM04186

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-10-1-3-16(36-17-7-12(25)11(24)6-13(17)26)18(5-10)37-9-15(21(33)28-8-20(31)32)29-19(30)4-2-14(27)22(34)35/h1,3,5-7,14-15H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
PFOSAAPCBBIEBC-UHFFFAOYSA-N

>  <SMILES>
BrC=1C=CC(=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC=2C=C(Br)C(Br)=CC2Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.0762

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04186

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

>  <Precursor_InChIKey>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 7.4999 0.0 0
M  V30 2 C 9.5262 6.9999 0.0 0
M  V30 3 C 8.6602 7.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 Br 8.6602 8.4999 0.0 0
M  V30 6 C 7.7942 6.9999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 O 6.9282 5.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahYNio`\RPLPcDDqKLRHHrJJKIYQQ[IJIQSYIQRqccpJB@jB@jjYjijX@@@ !BupKWoWx@_c?W?M_|_`A~@M\Bu{wW?Gx?_`CWo]^}_c?Wo]\Bu{wW?Gx?u{vHo]^}_c?W?Gx?u{wWo]\Bu?q~Owx@u{u~O}_|

>  <Molecule Name>
BTM04187

>  <Molecule Name 2>
BTM04187

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-6-14(26)18(7-12(11)24)36-17-3-1-10(5-13(17)25)37-9-16(21(33)28-8-20(31)32)29-19(30)4-2-15(27)22(34)35/h1,3,5-7,15-16H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
WOYCMPDEFDCGQZ-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.0762

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04187

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=CC(=C(Br)C1)OC=2C=C(Br)C(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

>  <Precursor_InChIKey>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0 CFG=2
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0 CFG=2
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0 CFG=2
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0 CFG=1
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0 CFG=2
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.0159 4.8478 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=2
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.4063 2.3446 0.0 0
M  V30 20 O 8.7153 3.2957 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 17 19 CFG=1
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NI@Fel\imhTZVPH`bHXbIHcRHLbOHbHHRbLbbbdttVLVbJbTTvRTTlhxDT\BfjjjjjjjYjijZicATHQJRqAH@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_}NnxvgcyjgcuPIikFwR{XvS]ffldw[RhfflsGEikMJbdw[RhfflZZrS]iMvtjJM{VfltjJS]`

>  <Molecule Name>
BTM04188

>  <Molecule Name 2>
BTM04188

>  <InChI>
InChI=1S/C20H21Cl8N3O7S/c21-11-9-10(18(25)13(23)12(22)17(9,24)20(18,27)28)14(19(11,26)38)39-4-6(15(35)30-3-8(33)34)31-7(32)2-1-5(29)16(36)37/h5-6,9-11,14,38H,1-4,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)/t5?,6?,9-,10+,11+,14?,17+,18-,19+/m1/s1

>  <InChiKey>
NSONZNTXEDXDEL-WCQNZLABSA-N

>  <SMILES>
O[C@@]1(C([C@@H]2[C@H]([C@@H]1Cl)[C@@]3(C(=C([C@]2([C@@]3(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O7S

>  <Major_Isotope_Mass>
726.860842

>  <ALogP>
0.67

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04188

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_SMILE>
O1[C@H]2[C@@]1([C@H]([C@H]3[C@@H]2[C@]4(C(=C([C@@]3([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/m1/s1

>  <Precursor_InChIKey>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_Major_Isotope_Mass>
419.777

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.0159 7.1418 0.0 0
M  V30 2 C 7.4282 6.3328 0.0 0
M  V30 3 C 6.4282 6.3328 0.0 0
M  V30 4 C 7.7372 5.3817 0.0 0 CFG=2
M  V30 5 Cl 5.8404 7.1418 0.0 0
M  V30 6 C 6.1191 5.3817 0.0 0 CFG=2
M  V30 7 Cl 8.7362 5.4257 0.0 0
M  V30 8 C 6.9282 4.7939 0.0 0
M  V30 9 C 7.5803 4.1024 0.0 0 CFG=2
M  V30 10 Cl 5.1201 5.4257 0.0 0
M  V30 11 C 6.276 4.1024 0.0 0 CFG=1
M  V30 12 Cl 6.502 3.7742 0.0 0
M  V30 13 Cl 7.3543 3.7742 0.0 0
M  V30 14 C 7.7372 3.0877 0.0 0 CFG=2
M  V30 15 C 6.1191 3.0877 0.0 0 CFG=2
M  V30 16 Cl 8.6882 2.7787 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 O 5.1681 2.7787 0.0 0
M  V30 19 Cl 7.8192 2.046 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 14 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 6 8
M  V30 40 1 9 11
M  V30 41 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enY\NI@FelXimhTZVPH`bHXbIHcRHLbOHaJHrBLbbbdttVLVaRbTTvRTTlhxDT\BfjjjjjjjYjijZicATHQJRqNH@ !B`qi~cHLewAjCFg{SnZrCFgzL`rVs_}Nnxvgcyjgcu_qikNvM[]KcjVwRxzevsFwRkNYmtg[LxzevsFwR[]Kcj^Ni]lqqdvwR]lscjP

>  <Molecule Name>
BTM04189

>  <Molecule Name 2>
BTM04189

>  <InChI>
InChI=1S/C20H21Cl8N3O7S/c21-11-9-10(18(25)13(23)12(22)17(9,24)20(18,27)28)14(35)19(11,26)39-4-6(15(36)30-3-8(33)34)31-7(32)2-1-5(29)16(37)38/h5-6,9-11,14,35H,1-4,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t5?,6?,9-,10+,11+,14-,17+,18-,19?/m1/s1

>  <InChiKey>
YDPKKOFWRIWFLD-OBZVUDGXSA-N

>  <SMILES>
O[C@H]1C([C@H]([C@H]2[C@@H]1[C@]3(C(=C([C@@]2([C@]3(Cl)Cl)Cl)Cl)Cl)Cl)Cl)(Cl)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl8N3O7S

>  <Major_Isotope_Mass>
726.860842

>  <ALogP>
0.67

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04189

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_SMILE>
O1[C@H]2[C@@]1([C@H]([C@H]3[C@@H]2[C@]4(C(=C([C@@]3([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/m1/s1

>  <Precursor_InChIKey>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_Major_Isotope_Mass>
419.777

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.9864 3.4876 0.0 0
M  V30 2 C 3.9374 3.7966 0.0 0
M  V30 3 C 4.2465 4.7477 0.0 0
M  V30 4 C 4.7465 3.2088 0.0 0 CFG=2
M  V30 5 Cl 3.6587 5.5567 0.0 0
M  V30 6 C 5.2465 4.7477 0.0 0 CFG=2
M  V30 7 Cl 4.3959 2.2723 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.0116 2.9627 0.0 0 CFG=2
M  V30 10 Cl 5.5133 5.7114 0.0 0
M  V30 11 C 6.4147 4.2032 0.0 0 CFG=1
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.4282 4.0388 0.0 0 CFG=2
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7372 3.0877 0.0 0 CFG=1
M  V30 18 O 8.4063 3.8309 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.4063 2.3446 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 17 14
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 11 9
M  V30 40 1 15 17
M  V30 41 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\NA@JidXae`XRZPH`bHXbIHcRHLbO@cJHrJJJSSQXqI[QJJ[IJJVT\BJNAAQSUUUUUUTsUSTuTq`jDHeHx`h@@ !BzcreODq~twxZONhCBPsjOJT|cGxn@DPjsGYRHbIM[ds|BjqfcGxbSZqf\YLbS^MiHduqdzqf\YLbSRIMkFZlYgFS]lpbSWFSkFX

>  <Molecule Name>
BTM04190

>  <Molecule Name 2>
BTM04190

>  <InChI>
InChI=1S/C20H20Cl7N3O7S/c21-11-12(22)18(24)10-9(17(11,23)20(18,26)27)13-19(25,37-13)14(10)38-4-6(15(34)29-3-8(32)33)30-7(31)2-1-5(28)16(35)36/h5-6,9-10,13-14H,1-4,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t5?,6?,9-,10+,13+,14?,17+,18-,19+/m0/s1

>  <InChiKey>
LTPQLNRJNNSJML-LWAYMTDSSA-N

>  <SMILES>
O1[C@H]2[C@@]1(C([C@H]3[C@@H]2[C@]4(C(=C([C@@]3([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20Cl7N3O7S

>  <Major_Isotope_Mass>
690.884165

>  <ALogP>
0.2319

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04190

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_SMILE>
O1[C@H]2[C@@]1([C@H]([C@H]3[C@@H]2[C@]4(C(=C([C@@]3([C@]4(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/m1/s1

>  <Precursor_InChIKey>
VWGNQYSIWFHEQU-KGEUUOKHSA-N

>  <Precursor_Major_Isotope_Mass>
419.777

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 O -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 C -3.4641 -0.4999 0.0 0
M  V30 23 O -4.3301 0.0 0.0 0
M  V30 24 C -3.4641 -1.4999 0.0 0
M  V30 25 C -5.1961 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 27 C -4.3301 -1.9999 0.0 0
M  V30 28 C -6.0621 0.0 0.0 0
M  V30 29 C -5.1961 -1.4999 0.0 0
M  V30 30 O -4.3301 -2.9999 0.0 0
M  V30 31 O -6.0621 1.0 0.0 0
M  V30 32 O -6.9282 -0.4999 0.0 0
M  V30 33 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13 CFG=2
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 10 11
M  V30 34 1 18 20
M  V30 35 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PCH@HDLBDbfikgo`P@cIIChdldhdhdXeELhiEHlecej@BX@bjjjZB@`t` !Bt?atQJb}euwHPmx@jKvhpdc|jKth`b`}JHHhOWx`JHHh`b`}_bA~HBbBodBhwR`B_a?H@gx`jMthwQ\BJ@Hh@`

>  <Molecule Name>
BTM04191

>  <Molecule Name 2>
BTM04191

>  <InChI>
InChI=1S/C20H20O12S/c21-12-7-11(2-1-10-3-5-13(6-4-10)32-33(27,28)29)8-14(9-12)30-20-17(24)15(22)16(23)18(31-20)19(25)26/h1-9,15-18,20-24H,(H,25,26)(H,27,28,29)/b2-1+

>  <InChiKey>
ILHZHBHFDLAYSS-OWOJBTEDSA-N

>  <SMILES>
S(OC1=CC=C(C=CC2=CC(O)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2)C=C1)(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O12S

>  <Major_Isotope_Mass>
484.067547

>  <ALogP>
1.2012

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04191

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KOTTWDFKZULRPN-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(OC1=CC=C(C=CC2=CC(O)=CC(O)=C2)C=C1)(O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)

>  <Precursor_InChIKey>
KOTTWDFKZULRPN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.0354

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 22.5166 -0.4999 0.0 0
M  V30 2 C 21.6506 0.0 0.0 0
M  V30 3 O 21.6506 1.0 0.0 0
M  V30 4 C 20.7846 -0.4999 0.0 0
M  V30 5 O 19.9185 0.0 0.0 0
M  V30 6 C 20.7846 -1.4999 0.0 0
M  V30 7 C 19.0525 -0.5 0.0 0
M  V30 8 O 21.6506 -1.9999 0.0 0
M  V30 9 C 19.9185 -2.0 0.0 0
M  V30 10 O 18.1865 0.0 0.0 0
M  V30 11 C 19.0525 -1.5 0.0 0
M  V30 12 O 19.9185 -2.9999 0.0 0
M  V30 13 C 17.3205 -0.5 0.0 0
M  V30 14 O 18.1865 -2.0 0.0 0
M  V30 15 O 17.3205 -1.4999 0.0 0
M  V30 16 C 16.4544 0.0 0.0 0
M  V30 17 C 15.5884 -0.5 0.0 0
M  V30 18 C 14.7224 0.0 0.0 0
M  V30 19 C 13.8564 -0.5 0.0 0
M  V30 20 C 12.9903 0.0 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 C 11.2583 0.0 0.0 0
M  V30 23 C 10.3923 -0.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 C 6.9282 -0.5 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\PA@@@DBNIMKGLbfbTTrVaRRRRRRRRRDTZjjjfjjjjjjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwp

>  <Molecule Name>
BTM04192

>  <Molecule Name 2>
BTM04192

>  <InChI>
InChI=1S/C27H50O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(28)34-27-24(31)22(29)23(30)25(35-27)26(32)33/h22-25,27,29-31H,2-20H2,1H3,(H,32,33)

>  <InChiKey>
QAWJUJMNRVZNPW-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H50O8

>  <Major_Isotope_Mass>
502.350569

>  <ALogP>
-7.1399

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04192

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.3184

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 31.1769 -0.75 0.0 0
M  V30 2 C 29.8778 0.0 0.0 0
M  V30 3 O 29.8778 1.4999 0.0 0
M  V30 4 C 28.5788 -0.75 0.0 0
M  V30 5 N 27.2798 0.0 0.0 0
M  V30 6 C 25.9807 -0.75 0.0 0
M  V30 7 O 25.9807 -2.2499 0.0 0
M  V30 8 C 24.6817 0.0 0.0 0
M  V30 9 C 23.3826 -0.75 0.0 0
M  V30 10 C 22.0836 0.0 0.0 0
M  V30 11 C 20.7846 -0.75 0.0 0
M  V30 12 C 19.4855 0.0 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 C 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -0.75 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 12.9903 -0.75 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmka`@B@PqIm[UUUUUUZijjjjjjh@@ !B_`CW?Hc|bGvH@gx@bGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH@ha}bOrH_X`BbGvH@`

>  <Molecule Name>
BTM04193

>  <Molecule Name 2>
BTM04193

>  <InChI>
InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21-23(26)27/h2-21H2,1H3,(H,24,25)(H,26,27)

>  <InChiKey>
LKSYRXXPTMBJAX-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H45NO3

>  <Major_Isotope_Mass>
383.339944

>  <ALogP>
-6.1743

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04193

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
326.3184

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 O 7.7942 0.0 0.0 0
M  V30 14 O 8.6602 1.4999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 15
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@HMXL\mWl}|bbTRbRbufTRbfTRg]fuAPSDuUUSQ@@@ !B_c|wOXb}uwpH@gx?Msv~@Hb}BKwW_M]|BOq~Os\}_c?W_C\}?g?W?C^}_`Bw?Wx?upHw?@b}M{wWoP

>  <Molecule Name>
BTM04194

>  <Molecule Name 2>
BTM04194

>  <InChI>
InChI=1S/C18H20O12/c19-10(29-18-13(22)11(20)12(21)14(30-18)16(25)26)6-3-7-28-17(27)9-5-2-1-4-8(9)15(23)24/h1-2,4-5,11-14,18,20-22H,3,6-7H2,(H,23,24)(H,25,26)

>  <InChiKey>
DFGLUUIASAAZNW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20O12

>  <Major_Isotope_Mass>
428.095476

>  <ALogP>
-1.0775

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04194

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

>  <Precursor_InChIKey>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 1.0 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 O 5.1961 2.5 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 O 6.9282 2.4999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 7.7942 1.0 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 O 5.1961 4.5 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 O 5.1961 -1.4999 0.0 0
M  V30 17 O 4.3301 0.0 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 8.6602 2.4999 0.0 0
M  V30 20 C 7.7942 3.9999 0.0 0
M  V30 21 O 6.9282 5.4999 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 O 8.6602 1.4999 0.0 0
M  V30 24 O 9.5262 2.9999 0.0 0
M  V30 25 O 8.6602 4.4999 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 12 18
M  V30 31 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg@X@@Hy[pRmzL}|bbTTTRTTVfvbuRfhnruATESETuTq@@@ !BoX`?_orHo]\@_kvH@k___`KW?Hc|bKwW_Xa}mwwW@Gz}b@KWwwx?_orH@Gz}u{wW@G{|b@A~@m_|b@

>  <Molecule Name>
BTM04195

>  <Molecule Name 2>
BTM04195

>  <InChI>
InChI=1S/C18H20O12/c19-10(20)6-3-7-28-16(26)8-4-1-2-5-9(8)17(27)30-18-13(23)11(21)12(22)14(29-18)15(24)25/h1-2,4-5,11-14,18,21-23H,3,6-7H2,(H,19,20)(H,24,25)

>  <InChiKey>
POGMQXGOFDUWID-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20O12

>  <Major_Isotope_Mass>
428.095476

>  <ALogP>
-1.0775

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04195

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

>  <Precursor_InChIKey>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 8.6602 2.5 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 9.5262 0.0 0.0 0
M  V30 14 O 10.3923 1.5 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmap@H`PZpRurJIQJIJKVYJJ\uAPSDuL@@@ !B_c?WoXa}u?rH?Gx?u{u~@Db}bKwW?M_|bOq~O}^}_c?W?M^}u?q~@M^}

>  <Molecule Name>
BTM04196

>  <Molecule Name 2>
BTM04196

>  <InChI>
InChI=1S/C14H15NO7/c16-11(15-8-12(17)18)6-3-7-22-14(21)10-5-2-1-4-9(10)13(19)20/h1-2,4-5H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)

>  <InChiKey>
RGNNZWJDMNDLTM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15NO7

>  <Major_Isotope_Mass>
309.084852

>  <ALogP>
-0.1119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04196

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

>  <Precursor_InChIKey>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 C 5.1961 -2.2499 0.0 0
M  V30 10 C 6.4951 -4.4999 0.0 0
M  V30 11 C 9.0932 -4.4999 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 O 3.8971 -2.9999 0.0 0
M  V30 14 N 5.1961 -0.7499 0.0 0
M  V30 15 C 7.7942 -5.25 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 O 14.2894 1.4999 0.0 0
M  V30 19 O 15.5884 -0.75 0.0 0
M  V30 20 C 3.8971 1.5 0.0 0
M  V30 21 O 5.1961 2.25 0.0 0
M  V30 22 O 2.598 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmap@K@PZJRurJIQJIJK[QFJ\uAPSEML@@@ !B_`BH@m_|bGwWoWx@b@I~Ou\BupJH_Xa}u{u~@H`B_c}~@Hb}u{wW?Gx?

>  <Molecule Name>
BTM04197

>  <Molecule Name 2>
BTM04197

>  <InChI>
InChI=1S/C14H15NO7/c16-11(17)6-3-7-22-14(21)10-5-2-1-4-9(10)13(20)15-8-12(18)19/h1-2,4-5H,3,6-8H2,(H,15,20)(H,16,17)(H,18,19)

>  <InChiKey>
AGPSCVQHOGGYFI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15NO7

>  <Major_Isotope_Mass>
309.084852

>  <ALogP>
-0.1119

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04197

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C12H12O6/c13-10(14)6-3-7-18-12(17)9-5-2-1-4-8(9)11(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)(H,15,16)

>  <Precursor_InChIKey>
IYTPMLIWBZMBSL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
252.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -5.0 0.0 0
M  V30 2 C 0.0 -4.5 0.0 0
M  V30 3 O -0.866 -4.9999 0.0 0
M  V30 4 C 0.0 -3.5 0.0 0
M  V30 5 C -0.866 -2.9999 0.0 0
M  V30 6 C -0.866 -1.9999 0.0 0
M  V30 7 C -1.732 -1.4999 0.0 0
M  V30 8 C 0.0 -1.5 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 O -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 O -4.3301 -2.9999 0.0 0
M  V30 23 O -6.0621 1.0 0.0 0
M  V30 24 O -6.9282 -0.4999 0.0 0
M  V30 25 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 10 12
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HUYtZmzMImYVumfvYZRUi`BJjjih`@@ !B_dBW?D`BrKuH@lb}_hAH@d`BrKu~`D`BR@J~@L`}R@I~Wxc|_dCHOT`}U?qH?L`B

>  <Molecule Name>
BTM04198

>  <Molecule Name 2>
BTM04198

>  <InChI>
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)

>  <InChiKey>
BSOMSDFTZKNUHY-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10

>  <Major_Isotope_Mass>
356.074347

>  <ALogP>
-0.4141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04198

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -2.598 -1.9999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 O -3.4641 -3.4999 0.0 0
M  V30 16 C -1.732 -3.4999 0.0 0
M  V30 17 C -3.4641 -4.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 C -1.732 -4.4999 0.0 0
M  V30 20 C -4.3301 -4.9999 0.0 0
M  V30 21 C -2.598 -4.9999 0.0 0
M  V30 22 O -0.866 -4.9999 0.0 0
M  V30 23 O -5.1961 -4.4999 0.0 0
M  V30 24 O -4.3301 -5.9999 0.0 0
M  V30 25 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 10 12
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HTYtZmzOHidhdhTheELhiZRUi`BJjjih`@@ !BoXc|bC}~_]\?_kvH_]\?_c}~oXa}us}~_]\Bm}}~o]]}bGvw?M___c}~@Gz}u{wW

>  <Molecule Name>
BTM04199

>  <Molecule Name 2>
BTM04199

>  <InChI>
InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)

>  <InChiKey>
LTGOIJNQWZWJRF-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10

>  <Major_Isotope_Mass>
356.074347

>  <ALogP>
-0.4141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04199

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 6.9282 1.5 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 24 25
M  V30 25 1 12 16
M  V30 26 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HXhNRuZOHhdhdhhideEi}^SujZj`jAjJ@@@ !B_hAW?H`BusuHo_z?UpJH@m^}_h@w_Tb}_`A~wu\BupJH@h`BbKwWoU^}RKu~@H`B

>  <Molecule Name>
BTM04200

>  <Molecule Name 2>
BTM04200

>  <InChI>
InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-17,19-21H,(H,22,23)

>  <InChiKey>
VMGJMCCDXJNCOK-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10

>  <Major_Isotope_Mass>
356.074347

>  <ALogP>
-0.4141

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04200

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -3.4999 0.0 0
M  V30 2 O 2.9641 -2.6339 0.0 0
M  V30 3 O 3.9641 -4.366 0.0 0
M  V30 4 O 4.3301 -2.9999 0.0 0
M  V30 5 O 2.598 -3.9999 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 O 6.0621 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14 CFG=2
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpPW``BLddNbbrrTUiZ``If@@@ !B|wbt^M^}bKwW?Gx@u{vH?M_|u?sWo]^}upKWoWx?u?p

>  <Molecule Name>
BTM04201

>  <Molecule Name 2>
BTM04201

>  <InChI>
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)

>  <InChiKey>
VWQNTRNACRFUCQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8O7S

>  <Major_Isotope_Mass>
259.999074

>  <ALogP>
0.9953

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04201

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14 CFG=2
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpPW``BLddNbbvRTUiZ``If@@@ !B|wbt^Hb}u{vH@gx@bGwW@h`Bb@JH_X`BbKvH?Gx@bKt

>  <Molecule Name>
BTM04202

>  <Molecule Name 2>
BTM04202

>  <InChI>
InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)

>  <InChiKey>
SNVAIAITQIIEMQ-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8O7S

>  <Major_Isotope_Mass>
259.999074

>  <ALogP>
0.9953

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04202

>  <Aromatic OH-glucuronidation>
4-OH-Sulfation of hydroxycinnamate

>  <Reaction>
BTMR1289

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 O -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B@@Q[R[VUmgVf@Hh@@ !B_g~woWB}|Gspo_A|_g|Ho_A}|Gq~_?C}|Ot

>  <Molecule Name>
BTM04203

>  <Molecule Name 2>
BTM04203

>  <InChI>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <InChiKey>
KSEBMYQBYZTDHS-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10O4

>  <Major_Isotope_Mass>
194.0579

>  <ALogP>


>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04203

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 3.8971 1.5 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 O -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B@@QSrJYJIJESkS@DT@@ !B_g?po[^}mwrwo[^|_g~wo[^}mwq~_{^}mwp

>  <Molecule Name>
BTM04204

>  <Molecule Name 2>
BTM04204

>  <InChI>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)

>  <InChiKey>
QURCVMIEKCOAJU-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H10O4

>  <Major_Isotope_Mass>
194.057909

>  <ALogP>
1.6391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04204

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 1.4999 0.0 0
M  V30 15 O 8.6602 -0.5 0.0 0
M  V30 16 C 7.7942 0.9999 0.0 0
M  V30 17 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaP@D@EIp\bbRRbaRamyjZX@b@@@ !B_`CW@h`Bu{vHo]\Bb@I~@M^}bGu~@H`Bb@JHoWx@b@H

>  <Molecule Name>
BTM04205

>  <Molecule Name 2>
BTM04205

>  <InChI>
InChI=1S/C11H11NO5/c13-8-3-1-7(5-9(8)14)2-4-10(15)12-6-11(16)17/h1-5,13-14H,6H2,(H,12,15)(H,16,17)

>  <InChiKey>
ADSZIGUFCCRNIO-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO5

>  <Major_Isotope_Mass>
237.063722

>  <ALogP>
0.5515

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04205

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)

>  <Precursor_InChIKey>
QAIPRVGONGVQAS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0422

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Br 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Br 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 O 8.6602 4.4999 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 5.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 9.5262 5.9999 0.0 0
M  V30 21 C 7.7942 5.9999 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 9.5262 6.9999 0.0 0
M  V30 26 C 7.7942 6.9999 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 Br 10.3923 7.4999 0.0 0
M  V30 30 C 8.6602 7.4999 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 Br 8.6602 8.4999 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@KDdSHjo`RZPLP`HXqILP{DaqLbbbbTNTRTTTrVRfTrcgBdutDQQUTpMATSUL@@@ !BbKu~Oxc|u{vHoWx@bKwW@gx?bOsWoXb}upI~Ox`Bu{vHo]^}bKu~@Gx?upI~Ox`Bb@KWo]^}bKu~@M\Bu?q~Ox`B_`CWoWx?u?p

>  <Molecule Name>
BTM04206

>  <Molecule Name 2>
BTM04206

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-2-1-9(5-11(10)24)37-15-6-12(25)18(26)20(19(15)27)38-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JZJQJSMBFOGWPZ-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.2068

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04206

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 6.0621 7.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 5.1961 7.5 0.0 0
M  V30 20 C 4.3301 6.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 Br 5.1961 8.5 0.0 0
M  V30 25 C 4.3301 7.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 3.4641 7.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@@fdQJi`XRZPLPcDXBMLSkDNqLbbbfbRvbbRTTtvrrbegDfPtDQETEAMCUTuL@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@H`BupJHoWx@u{u~@H`Bb@KW@hc|u?rHoWx@_`CWoWx@b@KW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04207

>  <Molecule Name 2>
BTM04207

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-2-1-9(5-11(10)24)37-15-6-12(25)20(19(27)18(15)26)38-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BJGFLPVRTGCSEL-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04207

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 12.9903 8.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 14.2894 8.9999 0.0 0
M  V30 16 C 11.6913 9.0 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 14.2894 10.4999 0.0 0
M  V30 20 C 11.6913 10.5 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Br 15.5884 11.2499 0.0 0
M  V30 25 C 12.9903 11.25 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 Br 12.9903 12.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@@fdUJi`XRZPLPcDXqA@ckDNqLbbbffVRbbRTTtvrrbegDfPtDQETEAMCUTuL@@@ !B_`CW?H`Bu{u~@Hb}_`CW?Hc|bOsWoWx@u?rH?M\Buwu~@Gx@_`CW?H`BupJH?M_|_`CWoWx@_`CW?M_|u{wWoWx@_c?W?Gx@uwt

>  <Molecule Name>
BTM04208

>  <Molecule Name 2>
BTM04208

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-2-1-9(5-11(10)24)37-14-6-15(19(26)20(27)18(14)25)38-8-13(21(34)29-7-17(32)33)30-16(31)4-3-12(28)22(35)36/h1-2,5-6,12-13H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RBKFJJWQQLCDTK-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(=C(Br)C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04208

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 5.4999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 9.5262 6.9999 0.0 0
M  V30 4 C 8.6602 5.4999 0.0 0
M  V30 5 Br 10.3923 7.4999 0.0 0
M  V30 6 C 8.6602 7.4999 0.0 0
M  V30 7 Br 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Br 8.6602 8.4999 0.0 0
M  V30 10 C 7.7942 6.9999 0.0 0
M  V30 11 O 6.9282 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Br 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidUAe`XRZPLPcDXqALPKDRBLbbbffJbRaRTRbfrRbegDgdTDQE@DUULuTuL@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}_|u?sWo]_|_c?Wo]^}u?q~O}^}upKWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW?Gx?_`CWoWx?u?p

>  <Molecule Name>
BTM04209

>  <Molecule Name 2>
BTM04209

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-5-9(37-14-6-11(24)18(25)20(27)19(14)26)1-3-15(10)38-8-13(21(34)29-7-17(32)33)30-16(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SIPHFCUISYMXED-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Br)=C(Br)C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04209

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 5.1961 7.5 0.0 0
M  V30 4 C 6.0621 6.0 0.0 0
M  V30 5 Br 5.1961 8.5 0.0 0
M  V30 6 C 4.3301 7.0 0.0 0
M  V30 7 Br 6.9282 5.4999 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 Br 3.4641 7.5 0.0 0
M  V30 10 C 4.3301 6.0 0.0 0
M  V30 11 O 5.1961 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Br 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidUAe`XRZPLPcDXqALPHHrqLbbbffJbRfRtRbfrRbegDgdTDQE@DUULuTuL@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BupKWo]_|_c?Wo]^}upI~O}^}u{wW?M^}_`CW@hc|u?q~@M^}_`CW@m\Bu{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04210

>  <Molecule Name 2>
BTM04210

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-2-1-9(37-14-6-11(24)18(25)20(27)19(14)26)5-15(10)38-8-13(21(34)29-7-17(32)33)30-16(31)4-3-12(28)22(35)36/h1-2,5-6,12-13H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ACIDWUZFXTZMJF-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(=C(Br)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Br)=C(Br)C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04210

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Br 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 3.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 11.2583 2.9999 0.0 0
M  V30 23 C 10.3923 4.4999 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 Br 12.1243 2.4999 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 Br 12.1243 4.4999 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@GBd]Ln`XRZPLPcDXBALQ[D^qLbbbfbQRbbTRTraVRfegDcVtDQEUPS@uETuL@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}_|b@KW@gx@u{vH@m\BupI~Oxb}uwu~@M^}u{u~Oxc|bOsW@gx?bKu~@M^}bOsW?Hc|_`BHoWx?bOp

>  <Molecule Name>
BTM04211

>  <Molecule Name 2>
BTM04211

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-2-1-9(5-11(10)24)37-15-6-12(25)18(26)19(27)20(15)38-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HWPHHLPVSACVKJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04211

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 8.2499 0.0 0
M  V30 2 C 5.1961 6.7499 0.0 0
M  V30 3 C 3.8971 5.9999 0.0 0
M  V30 4 C 6.4951 5.9999 0.0 0
M  V30 5 Br 2.598 6.7499 0.0 0
M  V30 6 C 3.8971 4.4999 0.0 0
M  V30 7 C 6.4951 4.4999 0.0 0
M  V30 8 C 5.1961 3.7499 0.0 0
M  V30 9 O 7.7942 3.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Br 7.7942 6.75 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 11.6913 4.4999 0.0 0
M  V30 17 Br 10.3923 8.25 0.0 0
M  V30 18 C 11.6913 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Br 12.9903 3.7499 0.0 0
M  V30 21 Br 12.9903 6.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelQImhTZVPLPcDLqG@`KDrqBlSHhhllhhihedXeEMdeEKFNOHhHBfjjjjfZjZfD@@ !B_`CW@hc|u{u~@Gx@bOrH@gx@upJH@m^}_`BHoWx@upJH@h`Bb@I~@Hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04212

>  <Molecule Name 2>
BTM04212

>  <InChI>
InChI=1S/C22H21Br6N3O7S/c23-9-2-1-8(5-10(9)24)38-19-17(27)15(25)16(26)18(28)20(19)39-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,15,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VWRHXYPDEKUFQW-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC(Br)=C(Br)C=C2)C(C(Br)=C(Br)C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br6N3O7S

>  <Major_Isotope_Mass>
944.620044

>  <ALogP>
3.5591

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04212

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-6-2-1-5(3-7(6)14)19-9-4-8(15)10(16)12(18)11(9)17/h1-4H

>  <Precursor_InChIKey>
JSDPCMJWYRDQEV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 4.5 0.0 0
M  V30 2 C 31.1769 3.7499 0.0 0
M  V30 3 O 29.8778 4.4999 0.0 0
M  V30 4 C 31.1769 2.25 0.0 0
M  V30 5 O 29.8778 1.4999 0.0 0
M  V30 6 C 32.4759 1.5 0.0 0
M  V30 7 C 29.8778 0.0 0.0 0
M  V30 8 O 33.7749 2.25 0.0 0
M  V30 9 C 32.4759 0.0 0.0 0
M  V30 10 O 28.5788 -0.75 0.0 0
M  V30 11 C 31.1769 -0.75 0.0 0
M  V30 12 O 33.7749 -0.7499 0.0 0
M  V30 13 C 27.2798 0.0 0.0 0
M  V30 14 O 31.1769 -2.25 0.0 0
M  V30 15 O 27.2798 1.4999 0.0 0
M  V30 16 C 25.9807 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 C 23.3826 -0.75 0.0 0
M  V30 19 C 22.0836 0.0 0.0 0
M  V30 20 C 20.7846 -0.75 0.0 0
M  V30 21 C 19.4855 0.0 0.0 0
M  V30 22 C 18.1865 -0.75 0.0 0
M  V30 23 C 16.8874 0.0 0.0 0
M  V30 24 C 15.5884 -0.75 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 11.6913 0.0 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 C 9.0932 0.0 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 C 6.4951 0.0 0.0 0
M  V30 32 C 5.1961 -0.75 0.0 0
M  V30 33 C 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22 CFG=2
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25 CFG=2
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28 CFG=2
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31 CFG=2
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 2 33 34 CFG=2
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebRPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRPbcUUUTuUMMMMMPEAUuKUtC@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwOP

>  <Molecule Name>
BTM04213

>  <Molecule Name 2>
BTM04213

>  <InChI>
InChI=1S/C28H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(29)35-28-25(32)23(30)24(31)26(36-28)27(33)34/h3-4,6-7,9-10,12-13,15-16,23-26,28,30-32H,2,5,8,11,14,17-21H2,1H3,(H,33,34)/b4-3+,7-6+,10-9+,13-12+,16-15+

>  <InChiKey>
HTBSBMIAZKEPQY-RCHUDCCISA-N

>  <SMILES>
C(CCCCCC=CCC=CCC=CCC=CCC=CCC)(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H42O8

>  <Major_Isotope_Mass>
506.287968

>  <ALogP>
-0.2637

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04213

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YUFFSWGQGVEMMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCC=CCC=CCC=CCC=CCC=CCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
YUFFSWGQGVEMMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.2558

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 32.4759 0.0 0.0 0
M  V30 2 C 31.1769 -0.75 0.0 0
M  V30 3 O 31.1769 -2.2499 0.0 0
M  V30 4 C 29.8778 0.0 0.0 0
M  V30 5 N 28.5788 -0.75 0.0 0
M  V30 6 C 27.2798 0.0 0.0 0
M  V30 7 O 27.2798 1.4999 0.0 0
M  V30 8 C 25.9807 -0.75 0.0 0
M  V30 9 C 24.6817 0.0 0.0 0
M  V30 10 C 23.3826 -0.75 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 20.7846 -0.75 0.0 0
M  V30 13 C 19.4855 0.0 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 0.0 0.0 0
M  V30 16 C 15.5884 -0.75 0.0 0
M  V30 17 C 14.2894 0.0 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 11.6913 0.0 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14 CFG=2
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17 CFG=2
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20 CFG=2
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23 CFG=2
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26 CFG=2
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{a`@B@PqIm[UUUUUUVjZjfffff`TM^duX\@ !B_g~w__A}|Gsp_Wy?|Gsp__A||Owp_OA}|Gsp?_A||Owp_OC}|Gsp?_A||Owp_OC}|Gsp__A|

>  <Molecule Name>
BTM04214

>  <Molecule Name 2>
BTM04214

>  <InChI>
InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/b4-3+,7-6+,10-9+,13-12+,16-15+

>  <InChiKey>
JIDQNYLXLBIJKT-RCHUDCCISA-N

>  <SMILES>
C(CCCCCC=CCC=CCC=CCC=CCC=CCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H37NO3

>  <Major_Isotope_Mass>
387.277344

>  <ALogP>
0.7019

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04214

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YUFFSWGQGVEMMI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCCCC=CCC=CCC=CCC=CCC=CCC)(=O)O

>  <Precursor_InChI>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)

>  <Precursor_InChIKey>
YUFFSWGQGVEMMI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
330.2558

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Br 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Br 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Br 8.6602 2.4999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 7.7942 6.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 9.5262 6.9999 0.0 0
M  V30 21 C 7.7942 7.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 8.6602 7.4999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@HnhUFio`\RPLPcDXqA@`sDrJJJZYIKQQIJKSEIQRsbPhZBHbj`hIajijX@@@ !B@m^}upA~OwxBupJH@m]}upA~@Gx?_`KW@m]}upA~o]\?_`KW?M_|u{wW@Gy}u{wW@m\?_`KW_]]}us}~OwxBu{vHo]\Bus}~

>  <Molecule Name>
BTM04215

>  <Molecule Name 2>
BTM04215

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-15-16(24)19(36-10-4-2-1-3-5-10)18(26)20(17(15)25)37-9-12(21(33)28-8-14(31)32)29-13(30)7-6-11(27)22(34)35/h1-5,11-12H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KAUHAEUYULFGDM-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC=CC=C2)C(Br)=C(Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04215

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC=CC=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H

>  <Precursor_InChIKey>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 5.1961 7.5 0.0 0
M  V30 21 C 4.3301 6.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 4.3301 7.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@HnhQFio`\RPLPcDXBMLRsDrJJJZIIKSQIJKSEIQRsbPhZBHbj`hIajijX@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|u?sW@hb}_`CWoX`B_c?W?Gx?bKvHo]^}bKwWoWx?_c?W?Gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04216

>  <Molecule Name 2>
BTM04216

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-15-17(25)20(18(26)16(24)19(15)36-10-4-2-1-3-5-10)37-9-12(21(33)28-8-14(31)32)29-13(30)7-6-11(27)22(34)35/h1-5,11-12H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
PAWNPOWDRSCJNN-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC=CC=C2)C(Br)=C(Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.2036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04216

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC=CC=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H

>  <Precursor_InChIKey>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Br 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 11.2583 2.9999 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 11.2583 3.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@Hnh]Fio`\RPLPcDXqALQPHrJJJZ[IIQQIJKSEIQRsbPhZBHbj`hIajijX@@@ !B_`BH@m\BbKu~@M^}_`BH@m\BupI~@M^}b@KW@gx@bKwWoWx@bOrH?M\Bb@KW@hb}_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04217

>  <Molecule Name 2>
BTM04217

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-15-16(24)18(26)20(19(17(15)25)36-10-4-2-1-3-5-10)37-9-12(21(33)28-8-14(31)32)29-13(30)7-6-11(27)22(34)35/h1-5,11-12H,6-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
NXGMZVCLCOTRKD-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=CC=CC=C2)C(=C(Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.2036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04217

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=CC=CC=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-8(14)10(16)12(11(17)9(7)15)18-6-4-2-1-3-5-6/h1-5H

>  <Precursor_InChIKey>
ACRQLFSHISNWRY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.4999 0.0 0
M  V30 2 C 2.598 2.2499 0.0 0
M  V30 3 C 2.598 3.7499 0.0 0
M  V30 4 C 1.299 1.4999 0.0 0
M  V30 5 Cl 3.8971 4.4999 0.0 0
M  V30 6 C 1.299 4.5 0.0 0
M  V30 7 O 1.299 0.0 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 Cl 1.299 6.0 0.0 0
M  V30 10 C 0.0 3.75 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 Cl -1.299 1.5 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp`FF}dmV`bBQ@hcTQdTTTtRLrbfTWIASADQUUUMD@@ !Bb@IHoWx@_m~H@e_|b@IHoWx@usu~`Oz?UpKWoWz@Mwu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM04218

>  <Molecule Name 2>
BTM04218

>  <InChI>
InChI=1S/C12H10Cl4O7/c13-2-1-3(14)9(5(16)4(2)15)22-12-8(19)6(17)7(18)10(23-12)11(20)21/h1,6-8,10,12,17-19H,(H,20,21)

>  <InChiKey>
BHQPRTYMKRAMIP-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(Cl)C(Cl)=C(Cl)C=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H10Cl4O7

>  <Major_Isotope_Mass>
405.918063

>  <ALogP>
2.9276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04218

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVpJQsO\DPRHEDJBLbbbffJTRbfrRbegIPQDUULuTuL@@@ !BupI~@M]}b@KW@gx?upI~@M]}u{wW@m^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM04219

>  <Molecule Name 2>
BTM04219

>  <InChI>
InChI=1S/C16H18Cl3N3O7S/c17-6-3-9(14(26)13(19)12(6)18)30-5-8(15(27)21-4-11(24)25)22-10(23)2-1-7(20)16(28)29/h3,7-8,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
NYAWQZIGHYPIOR-UHFFFAOYSA-N

>  <SMILES>
OC1=C(Cl)C(Cl)=C(Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl3N3O7S

>  <Major_Isotope_Mass>
500.993104

>  <ALogP>
1.2482

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04219

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 O 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 Cl 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVpJQsO\DPRHDDJbLbbbffQTRbfrRbegIPQDUULuTuL@@@ !Bu{wW?Gx?_`CWoXb}u{wW@gx?_c?Wo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04220

>  <Molecule Name 2>
BTM04220

>  <InChI>
InChI=1S/C16H18Cl3N3O7S/c17-6-3-9(12(18)13(19)14(6)26)30-5-8(15(27)21-4-11(24)25)22-10(23)2-1-7(20)16(28)29/h3,7-8,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
KQKSSSLFEJFUPZ-UHFFFAOYSA-N

>  <SMILES>
OC1=C(Cl)C(Cl)=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl3N3O7S

>  <Major_Isotope_Mass>
500.993104

>  <ALogP>
1.1208

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04220

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.2499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVpJQsO\DPPHeDZbLbbbbTrlRbfrRbegEPQEEULuTuL@@@ !B_`BH@m\BbGu~@M]}_`BH@hc|upKW?Ha}bOq~Oxa}u{vH_Wx?b@I~Oxa}bGvH@hc|_c}~@Ha}_c~H?@

>  <Molecule Name>
BTM04221

>  <Molecule Name 2>
BTM04221

>  <InChI>
InChI=1S/C16H18Cl3N3O7S/c17-6-3-7(18)14(12(19)13(6)26)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,8-9,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
RHKSTAHRPIPNPA-UHFFFAOYSA-N

>  <SMILES>
OC1=C(Cl)C(=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl3N3O7S

>  <Major_Isotope_Mass>
500.993104

>  <ALogP>
1.1208

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04221

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQWHJQsO\DPPHYDFbLbbbbTNTrbfrRbegEPQEEULuTuL@@@ !B@m\@_kwW@hc|us}~?M\@_`A~o]\BbOsW@Gz}b@JHOwxBbKvH@Gz}b@JH?H`@_`A~oX`BupJHoX`@_`

>  <Molecule Name>
BTM04222

>  <Molecule Name 2>
BTM04222

>  <InChI>
InChI=1S/C16H18Cl3N3O7S/c17-6-3-7(18)13(26)14(12(6)19)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,8-9,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
KJMLADQKOZVPGR-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(Cl)=C(Cl)C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl3N3O7S

>  <Major_Isotope_Mass>
500.993104

>  <ALogP>
1.1208

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04222

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foqr`GIvjNYkn|DPRHYDBBCQFQQQSSI[QJJ[IJJV\eMUUUULuTuL`@@ !B_`BH@m_|bKu~@M^}_`BH@m_|upJHoWx@b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04223

>  <Molecule Name 2>
BTM04223

>  <InChI>
InChI=1S/C16H19Cl4N3O7S/c17-9-10(18)13(27)12(20)14(11(9)19)31-4-6(15(28)22-3-8(25)26)23-7(24)2-1-5(21)16(29)30/h5-6,10,14,27H,1-4,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)

>  <InChiKey>
WRKYBSNHBUZPFO-UHFFFAOYSA-N

>  <SMILES>
OC=1C(Cl)C(Cl)=C(Cl)C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl4N3O7S

>  <Major_Isotope_Mass>
536.969782

>  <ALogP>
-0.544

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04223

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H

>  <Precursor_InChIKey>
VGVRPFIJEJYOFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
229.8859

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.7499 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 14.2894 4.4999 0.0 0
M  V30 12 C 12.9903 2.2499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 C 15.5884 3.75 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 15.5884 2.2499 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 16.8874 1.4999 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 N 10.3923 -2.25 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 12.9903 -5.25 0.0 0
M  V30 32 O 10.3923 -5.25 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PHabHDBKH`jHrJJJJJEIKZIJZ[IJJV\R^QPEDAPQULuTuL@@@ !BupKW_Wx@upI~Oxc|u?sWoWx@RKtw_]_|upJ~O{x?u{vW_]\B_c~~O}^}bKwWoWx?u?q~O}^}u{wW@m\B_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04224

>  <Molecule Name 2>
BTM04224

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-19(26)12(24)7-13(25)20(18)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GRYSRFWDHHFKAG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04224

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

>  <Precursor_InChIKey>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 6.0 0.0 0
M  V30 15 C 3.4641 4.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 3.4641 5.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 Cl 2.598 6.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbC@aJHrJJJJJUIKISJJ[IJJV\RNAPEDAAEULuTuL@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|R@I~o}^}BKtHo]_|Om?WoP`}u?q~O}^}bKwWoWx?u?q~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04225

>  <Molecule Name 2>
BTM04225

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-11-3-1-10(2-4-11)18-19(25)12(24)7-15(20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)6-5-13(27)22(34)35/h1-4,7,13-14H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
YULPHSLPAZYLQQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04225

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

>  <Precursor_InChIKey>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbCH`HHrJJJJJUKYIQJJ[IJJV\RN^PEDA@UULuTuL@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|b@I~O}^}bKvHoWx?bKvH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04226

>  <Molecule Name 2>
BTM04226

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-7-13(24)20(26)18(19(12)25)10-1-3-11(4-2-10)36-9-15(21(33)28-8-17(31)32)29-16(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ODBDQPBWQXOWBT-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04226

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)10-11(16)8(14)5-9(15)12(10)17/h1-5H

>  <Precursor_InChIKey>
ZDDZPDTVCZLFFC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 Cl 2.598 -2.9999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@BRmENR`bMQBSLkrmvrpS`pPQUUTtP@@ !Bu{wW?Gx?_`CWo]^}u?q~O{^}_hCWo]_|bOrw?M^}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM04227

>  <Molecule Name 2>
BTM04227

>  <InChI>
InChI=1S/C12H12Cl2O7/c13-4-1-2-5(14)6(3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
FKXGRNPJJPXZHT-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(Cl)=CC=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O7

>  <Major_Isotope_Mass>
337.996008

>  <ALogP>
1.344

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04227

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RANCECPPZPIPNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

>  <Precursor_InChIKey>
RANCECPPZPIPNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgqq@M^FqpV}WlDPHHrJIJEIQJJ[IJJVTy@DUULuTuL@@@ !Bu{u~O}_|uwwW_Wx?u?sWo]\Bu{wW@gx?u{wWoXb}_c?W?Gx?u{vHo]_|bOq~Owx@u{u~O}\B

>  <Molecule Name>
BTM04228

>  <Molecule Name 2>
BTM04228

>  <InChI>
InChI=1S/C16H20ClN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-10,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
TUNQYOZRFZKSMG-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(Cl)=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O7S

>  <Major_Isotope_Mass>
433.071049

>  <ALogP>
-0.3354

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04228

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RANCECPPZPIPNO-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

>  <Precursor_InChIKey>
RANCECPPZPIPNO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 4.5 0.0 0
M  V30 2 C 10.3923 3.75 0.0 0
M  V30 3 O 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 O 9.0932 1.5 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 12.9903 2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 O 12.9903 -0.75 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 7.2451 1.299 0.0 0
M  V30 17 C 5.7451 1.299 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0 CFG=2
M  V30 21 C 1.299 1.5 0.0 0 CFG=2
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 2.5125 2.3816 0.0 0 CFG=2
M  V30 24 C 0.0855 2.3816 0.0 0
M  V30 25 C 2.049 3.8082 0.0 0 CFG=1
M  V30 26 C 3.9797 2.0698 0.0 0
M  V30 27 C 2.8244 0.9144 0.0 0
M  V30 28 C 0.549 3.8082 0.0 0
M  V30 29 C 3.0527 4.9229 0.0 0
M  V30 30 C 4.9834 3.1845 0.0 0
M  V30 31 C 2.5892 6.3495 0.0 0
M  V30 32 C 4.5199 4.6111 0.0 0
M  V30 33 C 3.5929 7.4642 0.0 0
M  V30 34 C 3.1293 8.8908 0.0 0
M  V30 35 C 1.6621 9.2027 0.0 0
M  V30 36 C 4.133 10.0055 0.0 0
M  V30 37 C 0.6584 8.088 0.0 0
M  V30 38 C 1.1986 10.6293 0.0 0 CFG=1
M  V30 39 C 3.6695 11.4321 0.0 0 CFG=2
M  V30 40 O -0.2685 10.9411 0.0 0
M  V30 41 C 2.2023 11.744 0.0 0
M  V30 42 O 4.6732 12.5468 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 20 19
M  V30 20 1 21 20
M  V30 21 1 20 22 CFG=1
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=1
M  V30 24 1 25 23
M  V30 25 1 23 26
M  V30 26 1 23 27 CFG=1
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 38 35
M  V30 38 1 39 36
M  V30 39 1 38 40 CFG=1
M  V30 40 1 38 41
M  V30 41 1 39 42 CFG=3
M  V30 42 1 9 11
M  V30 43 1 25 28 CFG=1
M  V30 44 1 30 32
M  V30 45 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 20 21 23 25 38 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[PI@@@DBNIMKNY\bfbTTrVdqRbfdRQfrbbtPb`vuwsHkUUUUUUUUUMMMUUSFRJSRFeLYREtB` !Bgyfe[tnDzf@_f\oxiV?KaNi`Gyf_f\@fRxSjXH@IWc?@Ini`pB[jXES[XNhSfGx@bGwQwrrXbOrH?Gx@bGvH?Gx@u?rH?M]}_`A~@M_|bOrH?@

>  <Molecule Name>
BTM04229

>  <Molecule Name 2>
BTM04229

>  <InChI>
InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(35)19(21)2/h10-11,18,22-29,31,34-38H,2,6-9,12-17H2,1,3-5H3,(H,39,40)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26?,27?,28?,29?,31?,33-/m1/s1

>  <InChiKey>
UBEXJJQDSPZXNL-JUZNYSBNSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(OC4OC(C(O)=O)C(C(C4O)O)O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O9

>  <Major_Isotope_Mass>
592.361133

>  <ALogP>
-0.89

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04229

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <Precursor_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_Major_Isotope_Mass>
416.329

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.9363 -0.3147 0.0 0
M  V30 2 C 13.9582 -0.5226 0.0 0
M  V30 3 O 13.6491 -1.4737 0.0 0
M  V30 4 C 13.289 0.2204 0.0 0
M  V30 5 O 12.3109 0.0125 0.0 0
M  V30 6 C 13.598 1.1715 0.0 0
M  V30 7 C 11.6418 0.7557 0.0 0
M  V30 8 O 14.5762 1.3794 0.0 0
M  V30 9 C 12.9289 1.9146 0.0 0
M  V30 10 O 10.6636 0.5477 0.0 0
M  V30 11 C 11.9508 1.7067 0.0 0
M  V30 12 O 13.2379 2.8657 0.0 0
M  V30 13 C 9.9945 1.2909 0.0 0 CFG=2
M  V30 14 O 11.2816 2.4499 0.0 0
M  V30 15 C 9.0163 1.083 0.0 0
M  V30 16 C 10.3035 2.2419 0.0 0
M  V30 17 C 8.3472 1.8261 0.0 0
M  V30 18 C 9.6344 2.9851 0.0 0 CFG=1
M  V30 19 C 8.6562 2.7772 0.0 0
M  V30 20 C 7.369 1.6182 0.0 0
M  V30 21 O 9.9434 3.9361 0.0 0
M  V30 22 C 7.9871 3.5203 0.0 0
M  V30 23 C 6.6999 2.3614 0.0 0
M  V30 24 C 5.7218 2.1534 0.0 0
M  V30 25 C 5.0526 2.8966 0.0 0 CFG=1
M  V30 26 C 5.4128 1.2024 0.0 0
M  V30 27 C 4.0745 2.6887 0.0 0 CFG=1
M  V30 28 C 5.1572 3.8911 0.0 0
M  V30 29 C 4.4346 0.9945 0.0 0
M  V30 30 C 3.5745 3.5547 0.0 0 CFG=2
M  V30 31 C 3.7655 1.7376 0.0 0
M  V30 32 C 3.08 2.5841 0.0 0
M  V30 33 C 4.2436 4.2978 0.0 0
M  V30 34 C 2.58 3.6592 0.0 0 CFG=1
M  V30 35 C 1.9922 2.8502 0.0 0
M  V30 36 C 2.1732 4.5728 0.0 0
M  V30 37 C 0.9977 2.9547 0.0 0
M  V30 38 C 0.4099 2.1457 0.0 0
M  V30 39 C -0.5845 2.2503 0.0 0
M  V30 40 O -0.48 3.2448 0.0 0
M  V30 41 C -1.5791 2.3548 0.0 0
M  V30 42 C -0.6891 1.2557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 25 24
M  V30 25 1 24 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=1
M  V30 28 1 26 29
M  V30 29 1 30 27
M  V30 30 1 27 31
M  V30 31 1 27 32 CFG=1
M  V30 32 1 28 33
M  V30 33 1 34 30
M  V30 34 1 34 35
M  V30 35 1 34 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 9 11
M  V30 43 1 18 19
M  V30 44 1 29 31
M  V30 45 1 30 33 CFG=1
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 18 25 27 30 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[PI@@@DBNIMKBn\bfbTTrVfRbRJbbTbubrT`bdRQsupKUUUUUSLuUUUUUUSAbb`tVerabBTu@ !Bu?q~@M^}_c}W?C_}o`@woWx?U?qW?M^}u{u~O}\Bu{wWo]_|_c?W?M^}u{u~O}^}bKu~Ov?j_c}oiXb}t]?cqzUogqeTvzUogqfe[x@Igqe^Op

>  <Molecule Name>
BTM04230

>  <Molecule Name 2>
BTM04230

>  <InChI>
InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(17-25(34)19(21)2)41-31-28(37)26(35)27(36)29(42-31)30(38)39/h10-11,18,22-29,31,34-37,40H,2,6-9,12-17H2,1,3-5H3,(H,38,39)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26?,27?,28?,29?,31?,33-/m1/s1

>  <InChiKey>
VBWADYFTRQAPFP-JUZNYSBNSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O9

>  <Major_Isotope_Mass>
592.361133

>  <ALogP>
-0.89

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04230

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <Precursor_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_Major_Isotope_Mass>
416.329

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.4959 6.462 0.0 0
M  V30 2 C 12.5177 6.2541 0.0 0
M  V30 3 O 11.8486 6.9972 0.0 0
M  V30 4 C 12.2087 5.303 0.0 0
M  V30 5 O 11.2305 5.0951 0.0 0
M  V30 6 C 12.8778 4.5599 0.0 0
M  V30 7 C 10.9215 4.1441 0.0 0
M  V30 8 O 13.856 4.7678 0.0 0
M  V30 9 C 12.5688 3.6088 0.0 0
M  V30 10 O 9.9434 3.9361 0.0 0
M  V30 11 C 11.5907 3.4009 0.0 0
M  V30 12 O 13.2379 2.8657 0.0 0
M  V30 13 C 9.6344 2.9851 0.0 0 CFG=2
M  V30 14 O 11.2816 2.4499 0.0 0
M  V30 15 C 8.6562 2.7772 0.0 0
M  V30 16 C 10.3035 2.2419 0.0 0
M  V30 17 C 8.3472 1.8261 0.0 0
M  V30 18 C 7.9871 3.5203 0.0 0
M  V30 19 C 9.9945 1.2909 0.0 0 CFG=1
M  V30 20 C 7.369 1.6182 0.0 0
M  V30 21 C 9.0163 1.083 0.0 0
M  V30 22 O 10.6636 0.5477 0.0 0
M  V30 23 C 6.6999 2.3614 0.0 0
M  V30 24 C 5.7218 2.1534 0.0 0
M  V30 25 C 5.0526 2.8966 0.0 0 CFG=1
M  V30 26 C 5.4128 1.2024 0.0 0
M  V30 27 C 4.0745 2.6887 0.0 0 CFG=1
M  V30 28 C 5.1572 3.8911 0.0 0
M  V30 29 C 4.4346 0.9945 0.0 0
M  V30 30 C 3.5745 3.5547 0.0 0 CFG=2
M  V30 31 C 3.7655 1.7376 0.0 0
M  V30 32 C 3.08 2.5841 0.0 0
M  V30 33 C 4.2436 4.2978 0.0 0
M  V30 34 C 2.58 3.6592 0.0 0 CFG=1
M  V30 35 C 1.9922 2.8502 0.0 0
M  V30 36 C 2.1732 4.5728 0.0 0
M  V30 37 C 0.9977 2.9547 0.0 0
M  V30 38 C 0.4099 2.1457 0.0 0
M  V30 39 C -0.5845 2.2503 0.0 0
M  V30 40 O -0.48 3.2448 0.0 0
M  V30 41 C -1.5791 2.3548 0.0 0
M  V30 42 C -0.6891 1.2557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 19 16
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 25 24
M  V30 25 1 24 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=1
M  V30 28 1 26 29
M  V30 29 1 30 27
M  V30 30 1 27 31
M  V30 31 1 27 32 CFG=1
M  V30 32 1 28 33
M  V30 33 1 34 30
M  V30 34 1 34 35
M  V30 35 1 34 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 9 11
M  V30 43 1 19 21
M  V30 44 1 29 31
M  V30 45 1 30 33 CFG=1
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 19 25 27 30 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[PI@@@DBNIMKJn\bfbTTrVfbTrJbbTbubrT`bbQQsupKUUUUTsTuUUUUUUSAbR`tVerabBRu@ !Bu?q~@M^}_c}W?C_}o`@woWx?U?qW?Hb}u{u~Oxc|bKwWoXb}_c~H@h`Bu{u~O}^}bKu~Ov?j_c}oiXb}t]?cqzUogqeTvzUogqfe[x@Igqe^Op

>  <Molecule Name>
BTM04231

>  <Molecule Name 2>
BTM04231

>  <InChI>
InChI=1S/C33H52O9/c1-18(8-6-14-32(3,4)40)23-12-13-24-20(9-7-15-33(23,24)5)10-11-21-16-22(34)17-25(19(21)2)41-31-28(37)26(35)27(36)29(42-31)30(38)39/h10-11,18,22-29,31,34-37,40H,2,6-9,12-17H2,1,3-5H3,(H,38,39)/b20-10+,21-11-/t18-,22-,23-,24+,25+,26?,27?,28?,29?,31?,33-/m1/s1

>  <InChiKey>
XKDBYTCUVDDMHD-JUZNYSBNSA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](OC4OC(C(O)=O)C(C(C4O)O)O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H52O9

>  <Major_Isotope_Mass>
592.361133

>  <ALogP>
-0.89

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04231

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <Precursor_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_Major_Isotope_Mass>
416.329

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.5614 5.8383 0.0 0
M  V30 2 O 10.7693 4.8601 0.0 0
M  V30 3 O 10.3535 6.8164 0.0 0
M  V30 4 O 9.5833 5.6303 0.0 0
M  V30 5 O 11.5396 6.0462 0.0 0
M  V30 6 C 9.2742 4.6793 0.0 0 CFG=2
M  V30 7 C 8.2961 4.4714 0.0 0
M  V30 8 C 9.9434 3.9361 0.0 0
M  V30 9 C 7.9871 3.5203 0.0 0
M  V30 10 C 9.6344 2.9851 0.0 0 CFG=1
M  V30 11 C 8.6562 2.7772 0.0 0
M  V30 12 C 7.0089 3.3124 0.0 0
M  V30 13 O 10.3035 2.2419 0.0 0
M  V30 14 C 8.3472 1.8261 0.0 0
M  V30 15 C 6.6999 2.3614 0.0 0
M  V30 16 C 5.7218 2.1534 0.0 0
M  V30 17 C 5.4128 1.2024 0.0 0 CFG=1
M  V30 18 C 5.0526 2.8966 0.0 0
M  V30 19 C 4.4346 0.9945 0.0 0 CFG=1
M  V30 20 C 5.9128 0.3364 0.0 0
M  V30 21 C 4.0745 2.6887 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0 CFG=2
M  V30 23 C 3.7655 1.7376 0.0 0
M  V30 24 C 3.4835 0.6855 0.0 0
M  V30 25 C 5.2436 -0.4067 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 3.4641 -1.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 32 O 0.4999 -1.366 0.0 0
M  V30 33 C -0.866 -0.9999 0.0 0
M  V30 34 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 15 16
M  V30 16 1 17 16
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 22 19
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 20 25
M  V30 25 1 26 22
M  V30 26 1 26 27
M  V30 27 1 26 28 CFG=3
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 10 11
M  V30 35 1 21 23
M  V30 36 1 22 25 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 10 17 19 22 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPFH@HDLBCO`@cIIChdhdbhheHmXleIHhTuTLmUULsUUUUUUTqPiHEDiTih`iNP !B`BgJxGz?M?pw_Wz?M?pw_S]}M?q~os]|Mwtw_Wz?MwtH_Wz?{~i~o~~eBGwQOyLgi^}_FYP{i^}_FZWo@@e_FUz?

>  <Molecule Name>
BTM04232

>  <Molecule Name 2>
BTM04232

>  <InChI>
InChI=1S/C27H44O6S/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(33-34(30,31)32)17-25(28)19(21)2/h10-11,18,22-25,28-29H,2,6-9,12-17H2,1,3-5H3,(H,30,31,32)/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <InChiKey>
FBDHAONMTFEIBE-NKMMMXOESA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)OS(O)(=O)=O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O6S

>  <Major_Isotope_Mass>
496.28586

>  <ALogP>
0.7059

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04232

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <Precursor_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_Major_Isotope_Mass>
416.329

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2816 2.4499 0.0 0
M  V30 2 O 11.0737 3.428 0.0 0
M  V30 3 O 11.4896 1.4717 0.0 0
M  V30 4 O 10.3035 2.2419 0.0 0
M  V30 5 O 12.2598 2.6578 0.0 0
M  V30 6 C 9.6344 2.9851 0.0 0 CFG=2
M  V30 7 C 8.6562 2.7772 0.0 0
M  V30 8 C 9.9434 3.9361 0.0 0
M  V30 9 C 7.9871 3.5203 0.0 0
M  V30 10 C 8.3472 1.8261 0.0 0
M  V30 11 C 9.2742 4.6793 0.0 0 CFG=1
M  V30 12 C 7.0089 3.3124 0.0 0
M  V30 13 C 8.2961 4.4714 0.0 0
M  V30 14 O 9.5833 5.6303 0.0 0
M  V30 15 C 6.6999 2.3614 0.0 0
M  V30 16 C 5.7218 2.1534 0.0 0
M  V30 17 C 5.4128 1.2024 0.0 0 CFG=1
M  V30 18 C 5.0526 2.8966 0.0 0
M  V30 19 C 4.4346 0.9945 0.0 0 CFG=1
M  V30 20 C 5.9128 0.3364 0.0 0
M  V30 21 C 4.0745 2.6887 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0 CFG=2
M  V30 23 C 3.7655 1.7376 0.0 0
M  V30 24 C 3.4835 0.6855 0.0 0
M  V30 25 C 5.2436 -0.4067 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 3.4641 -1.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0
M  V30 32 O 0.4999 -1.366 0.0 0
M  V30 33 C -0.866 -0.9999 0.0 0
M  V30 34 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 11 8
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14 CFG=1
M  V30 14 1 12 15
M  V30 15 2 15 16
M  V30 16 1 17 16
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 22 19
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 20 25
M  V30 25 1 26 22
M  V30 26 1 26 27
M  V30 27 1 26 28 CFG=3
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 11 13
M  V30 35 1 21 23
M  V30 36 1 22 25 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 11 17 19 22 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPFH@HDLBKO`@cIIChheLbhheHmXleHhXTuTLmUSMSUUUUUUTqPeHEDiTih`hnP !B`BgJxGz?MwpH_Wz?BOpH_S]}BGu~opc|BGpw_Wz?MwtH_Wz?{~i~o~~eBGwQOyLgi^}_FYP{i^}_FZWo@@e_FUz?

>  <Molecule Name>
BTM04233

>  <Molecule Name 2>
BTM04233

>  <InChI>
InChI=1S/C27H44O6S/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(19(21)2)33-34(30,31)32/h10-11,18,22-25,28-29H,2,6-9,12-17H2,1,3-5H3,(H,30,31,32)/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <InChiKey>
YQZZHIZZUDFVGQ-NKMMMXOESA-N

>  <SMILES>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](OS(O)(=O)=O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H44O6S

>  <Major_Isotope_Mass>
496.28586

>  <ALogP>
0.7059

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04233

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_SMILE>
[C@]12([C@H](/C(=C/C=C/3\C([C@@H](O)C[C@@H](C3)O)=C)/CCC1)CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C

>  <Precursor_InChI>
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

>  <Precursor_InChIKey>
GMRQFYUYWCNGIN-NKMMMXOESA-N

>  <Precursor_Major_Isotope_Mass>
416.329

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.6587 5.5567 0.0 0
M  V30 2 C 4.2465 4.7477 0.0 0
M  V30 3 C 3.9374 3.7966 0.0 0
M  V30 4 C 5.2465 4.7477 0.0 0
M  V30 5 Cl 2.9864 3.4876 0.0 0
M  V30 6 C 4.7465 3.2088 0.0 0
M  V30 7 Cl 5.5133 5.7114 0.0 0
M  V30 8 C 5.5555 3.7966 0.0 0
M  V30 9 C 6.4147 4.2032 0.0 0
M  V30 10 Cl 4.3959 2.2723 0.0 0
M  V30 11 C 6.0116 2.9627 0.0 0
M  V30 12 Cl 6.3936 3.0762 0.0 0
M  V30 13 Cl 6.657 3.8868 0.0 0
M  V30 14 C 7.4282 4.0388 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7372 3.0877 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 6 8
M  V30 37 1 9 11
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebV\FN@Ln`Vagod\PH`bHXbIHcRHLb@`cHhhiMMEbleDhildhiYQpHhyyMUUUSUTsUSTuP@@ !B\xi~QGOU]Hisbgy[IVQsbgyD\}Vs_vlfZuekQlwLV^P[uegdF}ZBgEgdIHeYyHJ\F}ZBgEgdV^P[uaoV`is]pugd`ip[u`

>  <Molecule Name>
BTM04234

>  <Molecule Name 2>
BTM04234

>  <InChI>
InChI=1S/C20H21Cl6N3O6S/c21-14-15(22)19(24)13-7(18(14,23)20(19,25)26)1-3-10(13)36-6-9(16(33)28-5-12(31)32)29-11(30)4-2-8(27)17(34)35/h1,3,7-10,13H,2,4-6,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
KZGFFOJDNPIPSL-UHFFFAOYSA-N

>  <SMILES>
C12(C(C(Cl)(C3C1C(C=C3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C2Cl)Cl)(Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21Cl6N3O6S

>  <Major_Isotope_Mass>
640.928222

>  <ALogP>
0.6223

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04234

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12(C(C(Cl)(C3C1C(C=C3)Cl)C(=C2Cl)Cl)(Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

>  <Precursor_InChIKey>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.821

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 0.0 1.5 0.0 0
M  V30 7 C 0.866 3.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl -0.866 1.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 10
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@BJmENR`bAQFQQQISPjJYQLdxLDEEUUMD@@ !BbGvH?Gx?_`BH_Xa}u?rH?Gx?m{u~`M_|bOrw?M^}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM04235

>  <Molecule Name 2>
BTM04235

>  <InChI>
InChI=1S/C12H12Cl2O7/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12,15-17H,(H,18,19)

>  <InChiKey>
FIIREALUEMZZNO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(Cl)C=CC=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O7

>  <Major_Isotope_Mass>
337.996008

>  <ALogP>
1.344

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04235

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

>  <Precursor_InChIKey>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgqq@M^FQpV}WlDQpHrJJKSYQJJ[IJJVLEAAEULuTuL@@@ !Bb@JHoWx@_c~H?Hc|bKu~@H`BbKvH@gx?bKvHo]^}_c~H@gx?bKwWoX`Bu?q~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04236

>  <Molecule Name 2>
BTM04236

>  <InChI>
InChI=1S/C16H20ClN3O7S/c17-8-2-1-3-11(14(8)24)28-7-10(15(25)19-6-13(22)23)20-12(21)5-4-9(18)16(26)27/h1-3,9-10,24H,4-7,18H2,(H,19,25)(H,20,21)(H,22,23)(H,26,27)

>  <InChiKey>
VEOVFWWDPRIHHL-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O7S

>  <Major_Isotope_Mass>
433.071049

>  <ALogP>
-0.4628

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04236

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(Cl)C=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

>  <Precursor_InChIKey>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.0621 4.0 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbGH`HHbbLbbbbbcRbrrbTTvRTTlxdl|`JH@HjjfZjZf@@@ !B_`CW@h`B_`CW_Xa}_`CW?H`B_c?W@m^}u{u~O}\Bu?sW_]^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04237

>  <Molecule Name 2>
BTM04237

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(27)18(10)9-5-12(25)19(26)15(6-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GLMKPKXAIYZTTA-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04237

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 7.7942 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 C 8.6602 1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 10.3923 2.4999 0.0 0
M  V30 15 C 9.5262 0.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 11.2583 2.9999 0.0 0
M  V30 18 C 10.3923 1.4999 0.0 0
M  V30 19 Cl 9.5262 0.0 0.0 0
M  V30 20 N 6.9282 -0.5 0.0 0
M  V30 21 C 5.1961 -0.4999 0.0 0
M  V30 22 Cl 11.2583 0.9999 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 7.7942 0.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 8.6602 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 -2.0 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 10.3923 -1.5 0.0 0
M  V30 35 C 9.5262 -3.0 0.0 0
M  V30 36 O 8.6602 -3.5 0.0 0
M  V30 37 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHabHDB@haJHjbLbbbbbarRbTvTtvRTTlxd\b`JHBBbjfZjZf@@@ !BOwz}u{vHOw{|u?rHOwy}u{vH@Gz}us}~?M_|uwwW@Gz}uwwWOw{|u?sW_]\@_gwW?M\?_osW_]]}us}~OwxBu{vH_]_|us}~

>  <Molecule Name>
BTM04238

>  <Molecule Name 2>
BTM04238

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-3-15(18(20(10)27)9-5-11(24)19(26)12(25)6-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WFXUDRYSQLEBSX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04238

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHarHBBLbbbfJbbfarbTTvRTTlxD|b`bBBHbjfZjZf@@@ !BuwwW?Gx?_`CWoXa}u{u~O}]}u?q~Owx@u{vH_]^}u?q~O}^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04239

>  <Molecule Name 2>
BTM04239

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-3-15(20(27)18(10)9-5-11(24)19(26)12(25)6-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XEDOPFKWTLHEGH-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04239

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 Cl 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 11.6913 -3.0 0.0 0
M  V30 27 C 9.0932 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 9.0932 -4.5 0.0 0
M  V30 30 C 5.1961 -2.2499 0.0 0
M  V30 31 C 7.7942 -5.25 0.0 0
M  V30 32 O 3.8971 -2.9999 0.0 0
M  V30 33 O 6.4951 -2.9999 0.0 0
M  V30 34 N 6.4951 -4.5 0.0 0
M  V30 35 C 7.7942 -6.75 0.0 0
M  V30 36 O 9.0932 -7.5 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@arHbbLbbbfJbbbTIbTTvRTTlxD|R`bBBHhjfZjZf@@@ !B_`BH?M\BbKu~@M^}_`CW@gx@bOsW?Hb}_`CWoWx@bOrH?M_|bKvH?Gx?bKwWoXb}_c~H?Gx?bKvHoXc|b@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04240

>  <Molecule Name 2>
BTM04240

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)20(18(10)9-5-12(25)19(27)13(26)6-9)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YEYRLKPREQKCTJ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04240

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbGH`JHbBLbbbbbcRbvRbTTvRTTlxdl|`JH@HjjfZjZf@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}_`BHoX`Bb@I~@Hb}bGvH?Hb}bOrHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04241

>  <Molecule Name 2>
BTM04241

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-1-2-11(24)19(27)18(10)9-5-12(25)20(13(26)6-9)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WWOXBBLHLFGOMI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04241

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 Cl 4.3301 7.0 0.0 0
M  V30 8 C 5.1961 5.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHarHBBDhcHhhibhhiidUDhildhiYpIyEADDuUUUSMUMSB@@@ !BuwwW@gx?_`CW_Xa}uwu~O}]}_c?W@ha}uwu~@M]}_c?W@m_|uwu~O}]}bGwW@h`B_c}~@M]}uwwW@gx?uwvH_]]}_c?W@gx@uwt

>  <Molecule Name>
BTM04242

>  <Molecule Name 2>
BTM04242

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-3-8(4-10(24)18(9)26)17-19(27)11(25)5-14(20(17)28)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-14,19H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IHKPHVKYJRZXIE-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04242

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C2=C(C(=CC=C2Cl)Cl)Cl)C=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <Precursor_InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 Br 4.3301 -1.9999 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 Br -0.866 1.0 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 O 0.0 -3.5 0.0 0
M  V30 19 C 1.732 -3.5 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C 0.0 -4.5 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -4.5 0.0 0
M  V30 24 Br -2.598 -1.9999 0.0 0
M  V30 25 C -0.866 -5.0 0.0 0
M  V30 26 C 0.866 -5.0 0.0 0
M  V30 27 O 2.598 -4.9999 0.0 0
M  V30 28 O -1.732 -4.5 0.0 0
M  V30 29 O -0.866 -6.0 0.0 0
M  V30 30 O 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 10
M  V30 31 1 17 20
M  V30 32 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAB@BAHjemck`LQSD\qNlSHhhdheDXeMeDimDqHEduMAAQAPTUUSPP@@ !Bu{u~O}_|bGwWo]^}b@I~O}_|u?rH_Wx@u{u~Ox`Bb@Hw?O{__`CWoTa}mwvH@e_|?m?~O{x@u{wWOP

>  <Molecule Name>
BTM04243

>  <Molecule Name 2>
BTM04243

>  <InChI>
InChI=1S/C18H14Br4O8/c19-6-1-2-10(8(21)3-6)28-15-9(22)4-7(20)5-11(15)29-18-14(25)12(23)13(24)16(30-18)17(26)27/h1-5,12-14,16,18,23-25H,(H,26,27)

>  <InChiKey>
CQKGDFUOHXUBHD-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=C(Br)C=C(Br)C=C2)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(Br)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Br4O8

>  <Major_Isotope_Mass>
673.742216

>  <ALogP>
5.206

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04243

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNCQITRZEBFIRW-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=C(Br)C=C(Br)C=C2)=C(O)C=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H

>  <Precursor_InChIKey>
SNCQITRZEBFIRW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
497.7101

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Br 4.3301 -1.9999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 2.598 -2.9999 0.0 0
M  V30 14 Br -0.866 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O 1.732 -4.5 0.0 0
M  V30 20 C 0.866 -3.0 0.0 0
M  V30 21 Br -2.598 -1.9999 0.0 0
M  V30 22 C 0.866 -5.0 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 C 0.866 -6.0 0.0 0
M  V30 26 C 0.0 -4.5 0.0 0
M  V30 27 O -0.866 -3.0 0.0 0
M  V30 28 O 1.732 -6.5 0.0 0
M  V30 29 O 0.0 -6.5 0.0 0
M  V30 30 O -0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 16 18
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PAB@BCDfemck`LRSDlqBlQIfUV^WyV{YXD|bzf``bB`bjjihH@@ !B_`CW?H`Bu{u~@Gx@u?rH@h`Bu{u~@Gx@_c?W?M_|bOq~@@a}ohCW?H`BU?sp?Da}ohB~@Ox?bOpH@`

>  <Molecule Name>
BTM04244

>  <Molecule Name 2>
BTM04244

>  <InChI>
InChI=1S/C18H14Br4O8/c19-6-1-2-10(7(20)3-6)28-11-5-12(9(22)4-8(11)21)29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1-5,13-16,18,23-25H,(H,26,27)

>  <InChiKey>
PGWVWWODIHOJMQ-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(Br)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H14Br4O8

>  <Major_Isotope_Mass>
673.742216

>  <ALogP>
5.206

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04244

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYEHJPJINBJWOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(O)C(Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-5-10(17)7(14)4-9(12)16/h1-5,17H

>  <Precursor_InChIKey>
CYEHJPJINBJWOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
497.7101

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 O 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 6.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 6.0621 7.0 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 O 5.1961 2.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Br 6.9282 7.4999 0.0 0
M  V30 16 C 5.1961 7.5 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 4.3301 7.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Br 3.4641 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\AB@LahRCNio`\RPLRPH\qJlSHhhddhdhmmDeMMdeEKFA@dhHH`jBJifjfi`@@@ !B_`BH?M\BbKu~@Gx@b@KW@m\BbKu~@Gx@u{u~Ox`Bb@KW?Gx@u{u~@H`Bu?rH?M_|_`CWoWx@upKW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04245

>  <Molecule Name 2>
BTM04245

>  <InChI>
InChI=1S/C22H22Br3N3O8S/c23-10-1-3-16(11(24)5-10)36-17-7-15(29)18(6-12(17)25)37-9-14(21(33)27-8-20(31)32)28-19(30)4-2-13(26)22(34)35/h1,3,5-7,13-14,29H,2,4,8-9,26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)

>  <InChiKey>
RAAFSOZUJYZKHT-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(O)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Br3N3O8S

>  <Major_Isotope_Mass>
724.867772

>  <ALogP>
3.3152

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04245

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYEHJPJINBJWOJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C=C(O)C(Br)=C1

>  <Precursor_InChI>
InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-5-10(17)7(14)4-9(12)16/h1-5,17H

>  <Precursor_InChIKey>
CYEHJPJINBJWOJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
497.7101

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 7.7942 6.75 0.0 0
M  V30 5 C 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.75 0.0 0
M  V30 7 Cl 7.7942 8.25 0.0 0
M  V30 8 C 6.4951 6.0 0.0 0
M  V30 9 S 7.7942 2.25 0.0 0
M  V30 10 C 6.4951 4.5 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 12.9903 3.75 0.0 0
M  V30 15 C 11.6913 1.5 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.5 0.0 0
M  V30 18 C 12.9903 2.25 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 O 11.6913 0.0 0.0 0
M  V30 23 N 10.3923 -2.25 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 11.6913 -4.5 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0
M  V30 30 O 12.9903 -5.25 0.0 0
M  V30 31 O 10.3923 -5.25 0.0 0
M  V30 32 N 2.598 -2.25 0.0 0
M  V30 33 C 1.299 0.0 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPHabHDB@hcHhhhhh\dihUEMdeEKNIGHhBb@`hjYjijX@@@ !BOwy}u{vHOwxBu?rHOwy}u{vH@Oz}us}~?E\BMwwW@Gz}us}~@m]}upA~_]\Bus}~@m]}uwwWOwx?_`KWoXa}upKWOwx

>  <Molecule Name>
BTM04246

>  <Molecule Name 2>
BTM04246

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-2-11(8-12)19-16(6-4-13(24)20(19)25)35-10-15(21(32)27-9-18(30)31)28-17(29)7-5-14(26)22(33)34/h1-4,6,8,14-15H,5,7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
OGISHODJLAFZNK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04246

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 10.3923 4.4999 0.0 0
M  V30 15 C 9.5262 5.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 11.2583 3.9999 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPHa`HDb@hcHhhhhhjdihUEMdeEKNIGHhBb@`hjYjijX@@@ !B_`CW?Hc|_`CWoXa}_`CW?H`B?c?W@hc|UwtwoXa}_c?W@h`B_c~H_]^}bGu~Ox`B_c~H_Xa}bOrH@gx?_`BH_Wx?bOp

>  <Molecule Name>
BTM04247

>  <Molecule Name 2>
BTM04247

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-2-11(8-12)19-13(24)4-6-16(20(19)25)35-10-15(21(32)27-9-18(30)31)28-17(29)7-5-14(26)22(33)34/h1-4,6,8,14-15H,5,7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
MXMXOINQIJNSRD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=CC=C2)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04247

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 7.7942 2.25 0.0 0
M  V30 6 C 6.4951 4.5 0.0 0
M  V30 7 C 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 6.4951 6.0 0.0 0
M  V30 10 C 5.1961 3.7499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 2.598 3.7499 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 Cl 1.299 4.4999 0.0 0
M  V30 23 C 2.598 2.25 0.0 0
M  V30 24 O 9.0932 -3.0 0.0 0
M  V30 25 C 6.4951 -3.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 6.4951 -4.5 0.0 0
M  V30 28 C 14.2894 0.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 O 15.5884 -0.75 0.0 0
M  V30 31 O 14.2894 1.5 0.0 0
M  V30 32 N 3.8971 -4.5 0.0 0
M  V30 33 C 5.1961 -6.75 0.0 0
M  V30 34 O 6.4951 -7.5 0.0 0
M  V30 35 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 7 9
M  V30 36 1 18 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@GBolnkghTPH``HtbJhcHhhdidhideEMMTeEKFAHfhHHjB`fajijX@@@ !Bb@I~@Da}U?rH?Hc|u{uH_Wx@U?rH?E_|b@KWoWx@?hB~@E_|bOqW?M\Bb@I~@M^}_`AW?E_|u{wWoWx@_c}W?Gx@u{t

>  <Molecule Name>
BTM04248

>  <Molecule Name 2>
BTM04248

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-12-3-1-2-11(8-12)19-13(24)4-5-14(25)20(19)35-10-16(21(32)27-9-18(30)31)28-17(29)7-6-15(26)22(33)34/h1-5,8,15-16H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
NQJOBQRJWPLXMM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.7792

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04248

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 8 10
M  V30 36 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elR\FB@DfojnkghTPHabHDbG@cHhhhhhtilheEMdeEKNIKOHBb@BJjYjijX@@@ !B_`CW@h`B_`CW_Xa}_`CW?Hc|upI~O}^}u{wW?Gx?u{wW?M^}_`CW?Hc|u?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04249

>  <Molecule Name 2>
BTM04249

>  <InChI>
InChI=1S/C22H22Cl3N3O6S/c23-13-4-5-14(24)20(25)19(13)11-2-1-3-12(8-11)35-10-16(21(32)27-9-18(30)31)28-17(29)7-6-15(26)22(33)34/h1-5,8,15-16H,6-7,9-10,26H2,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
PNFIWYDVBNLNHG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC(=CC=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(Cl)=CC=C1Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl3N3O6S

>  <Major_Isotope_Mass>
561.029489

>  <ALogP>
2.6518

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04249

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 C 5.1961 4.5 0.0 0
M  V30 6 C 4.3301 5.9999 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 5.1961 2.5 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 8.6602 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 6 8
M  V30 37 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHaRHLbG@`JHrJIJZZJZYEQJJ[IJJVT\V^PACUUUULuTuLH@@ !BuwwW?Gx?u{wW_]_|_c?WoWx@_c?W?H`Bu?sWoWx@_`CW?M^}u?q~O}^}bGwWoWx?u?q~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04250

>  <Molecule Name 2>
BTM04250

>  <InChI>
InChI=1S/C22H23Cl4N3O6S/c23-11-3-1-2-10(6-11)18-19(25)12(24)7-15(20(18)26)36-9-14(21(33)28-8-17(31)32)29-16(30)5-4-13(27)22(34)35/h1-3,6-7,13-15,19H,4-5,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
YYLTYIIMRUJTTO-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=CC(Cl)=CC=C2)C(C(Cl)=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl4N3O6S

>  <Major_Isotope_Mass>
597.006167

>  <ALogP>
1.9208

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04250

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC(Cl)=CC=C2)=C(C(Cl)=CC=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(6-8)11-9(14)4-5-10(15)12(11)16/h1-6H

>  <Precursor_InChIKey>
WZNAMGYIQPAXDH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
289.9223

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.2352 8.312 0.0 0
M  V30 2 C 6.544 9.0677 0.0 0
M  V30 3 C 7.8528 8.312 0.0 0
M  V30 4 C 6.544 10.579 0.0 0
M  V30 5 O 7.8528 6.8007 0.0 0
M  V30 6 C 9.1616 9.0677 0.0 0
M  V30 7 C 7.8528 11.3346 0.0 0
M  V30 8 C 9.1616 6.0451 0.0 0
M  V30 9 Br 10.1325 8.481 0.0 0
M  V30 10 C 9.1616 10.579 0.0 0
M  V30 11 Br 7.8528 12.8459 0.0 0
M  V30 12 C 9.1616 4.5338 0.0 0
M  V30 13 C 10.4704 6.8007 0.0 0
M  V30 14 Br 7.8528 3.7782 0.0 0
M  V30 15 C 10.4704 3.7782 0.0 0
M  V30 16 Br 10.6394 8.2275 0.0 0
M  V30 17 C 11.7793 6.0451 0.0 0
M  V30 18 S 10.4704 2.2669 0.0 0
M  V30 19 C 11.7793 4.5338 0.0 0
M  V30 20 C 9.1616 1.5112 0.0 0
M  V30 21 Br 13.0881 3.7782 0.0 0
M  V30 22 C 9.1616 0.0 0.0 0
M  V30 23 N 7.8528 -0.7556 0.0 0
M  V30 24 C 10.4704 -0.7556 0.0 0
M  V30 25 C 6.544 0.0 0.0 0
M  V30 26 O 10.4704 -2.2669 0.0 0
M  V30 27 N 11.7793 0.0 0.0 0
M  V30 28 O 6.544 1.5112 0.0 0
M  V30 29 C 5.2352 -0.7556 0.0 0
M  V30 30 C 13.0881 -0.7556 0.0 0
M  V30 31 C 3.9264 0.0 0.0 0
M  V30 32 C 14.3969 0.0 0.0 0
M  V30 33 C 2.6176 -0.7556 0.0 0
M  V30 34 O 15.7057 -0.7556 0.0 0
M  V30 35 O 14.3969 1.5112 0.0 0
M  V30 36 N 2.6176 -2.2669 0.0 0
M  V30 37 C 1.3088 0.0 0.0 0
M  V30 38 O 1.3088 1.5112 0.0 0
M  V30 39 O 0.0 -0.7556 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelRImhTZVPLPSDTqKLSsDbBBlSHhhdheKEMBeheEMdeEKFI@dhHJIjjjjfZjZfD@@ !BCHi~I@sULxhLb`rJ_qM~I@sUCMTsbgx[_bPsuPsUL}Tsbgx[L}TsuSNJL}U~ICNJCHhsbgxdL}U~ICNJLxhsuSOU_bQ~FsNJ_bPsuP

>  <Molecule Name>
BTM04251

>  <Molecule Name 2>
BTM04251

>  <InChI>
InChI=1S/C22H21Br6N3O7S/c23-8-3-9(24)18(10(25)4-8)38-19-11(26)5-12(27)20(17(19)28)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,11,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
KIXWIXAQKLTRJZ-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(C(Br)=CC(Br)C1OC=2C(Br)=CC(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br6N3O7S

>  <Major_Isotope_Mass>
944.620044

>  <ALogP>
3.8548

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04251

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HRSCBOSGEKXXSI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C=C(Br)C=C(Br)C1OC=2C(Br)=CC(Br)=CC2Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18/h1-4H

>  <Precursor_InChIKey>
HRSCBOSGEKXXSI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.866 0.9999 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 Cl 3.4641 -3.5 0.0 0
M  V30 18 C 5.1961 -3.4999 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C 6.0621 -2.9999 0.0 0
M  V30 24 Cl 6.9282 -1.4999 0.0 0
M  V30 25 C 2.598 2.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 O -0.866 3.0 0.0 0
M  V30 28 Cl 6.9282 -3.4999 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 O 2.598 4.0 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 8 10
M  V30 32 1 19 23
M  V30 33 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPNF@FGBeckg`H`bHtb@hcjHvbDfYnUnyVumyxdRZjf`bHhJ`jJjZB@@@ !B?H`@_kvH@m_|bC}~?H`@_kvH_]^}bOsW?Hc|m}}~_]\@_`A~o]]}bGvw?Hc|bOsWwwx?_`A~@Gz}u{wW

>  <Molecule Name>
BTM04252

>  <Molecule Name 2>
BTM04252

>  <InChI>
InChI=1S/C18H12Cl6O7/c19-6-3-8(21)7(20)1-4(6)5-2-9(22)15(11(24)10(5)23)30-18-14(27)12(25)13(26)16(31-18)17(28)29/h1-3,12-14,16,18,25-27H,(H,28,29)

>  <InChiKey>
IANCMMPXYXQFMS-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H12Cl6O7

>  <Major_Isotope_Mass>
549.871419

>  <ALogP>
6.0296

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04252

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 3.4641 4.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 Cl 2.598 4.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 2.598 6.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@DadYNe`XRZPH``H\bOHbjHfbLbbbbTTvTRaRTVfJRbegBdQTDQPEPTTtuTuL@@@ !B@m\@_kwW@h`Bus}~@m\@_`A~o]]}bKwW@h`BupJHOwx?_`A~oXb}u{wW@h`?_`JHOwz}b@A~oX`Bb@JH@Gx@_kvH?M_|bKvH@Gx

>  <Molecule Name>
BTM04253

>  <Molecule Name 2>
BTM04253

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)19(34)20(18(9)27)38-7-15(21(35)29-6-17(32)33)30-16(31)2-1-14(28)22(36)37/h3-5,14-15,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
ZKBXTEYKFHUQIZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.3502

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04253

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 Cl 2.598 4.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 2.598 6.0 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidVAe`XRZPH`bHTBGHcJHZbLbbbffTrbVRbrffrRbegD`RTDQDEAEULuTuL@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@u{u~Ox`BbOsW@gx@_`CWoWx@bOsW@hc|u?q~@M]}_`CW@m\BuwwW_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM04254

>  <Molecule Name 2>
BTM04254

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-15(20(34)19(27)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
NNQYSQUFAFCAAH-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04254

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 Cl 7.7942 5.9999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 O 11.2583 5.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 Cl 11.2583 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbKHbHHRbLbbbffTLVRVTRbfrRbegDg`TDQDDAUULuTuL@@@ !Bo]\?_osW_Xb}upA~o]\?_`KW@m]}bKwW?H`?_c}~o]^}us}~Owz}us}~@m^}upA~o]_|us}~@m^}u{wWOwx?_osWoXb}u?sWOwx

>  <Molecule Name>
BTM04255

>  <Molecule Name 2>
BTM04255

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-11(24)15(4-8(10)9-3-12(25)20(34)19(27)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
RCVUEGURFDXVCX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=CC(Cl)=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04255

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 7.4999 0.0 0
M  V30 5 Cl 5.1961 5.4999 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 O 6.9282 8.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 Cl 8.6602 7.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbKHbJHRBLbbbffTLVRrTRbfrRbegDg`TDQDDAUULuTuL@@@ !Bu{wW@gx?_`CW_Xb}uwwW?Gx?_c}~@M^}b@KW?M_|u{wWo]_|u{wW?M^}_`CW?Hc|u?q~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04256

>  <Molecule Name 2>
BTM04256

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-15(11(24)3-8(10)9-4-12(25)20(34)19(27)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
CUEWVFGYDQYEOR-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(Cl)=CC(=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04256

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 6.7499 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 C 11.6913 4.5 0.0 0
M  V30 4 C 12.9903 6.7499 0.0 0
M  V30 5 Cl 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.75 0.0 0
M  V30 7 O 12.9903 8.2499 0.0 0
M  V30 8 C 14.2894 6.0 0.0 0
M  V30 9 C 12.9903 2.25 0.0 0
M  V30 10 C 14.2894 4.5 0.0 0
M  V30 11 Cl 15.5884 6.75 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 12.9903 -0.7499 0.0 0
M  V30 19 Cl 15.5884 -0.7499 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 Cl 12.9903 -2.2499 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPH`bHTbK@aJHJbLbbbffTLRRRtrbfrRbegDgdTDQDDDUULuTuL@@@ !BupI~@M^}bOsW?Gx?upI~@M^}u{vH?M\BbKu~@Gx@b@KW@m_|bKu~@H`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04257

>  <Molecule Name 2>
BTM04257

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-3-8(9-4-12(25)20(34)19(27)18(9)26)15(5-11(10)24)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
QHOSDUAWJJPPST-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=2C(=CC(Cl)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Cl)=C(O)C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04257

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 Cl 10.3923 8.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 11.6913 1.5 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 Cl 16.8874 4.4999 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 Cl 16.8874 1.4999 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdVJi`XRZPH``HtbHh`ZHNbLbbbbTrTLTRTrTrJrbegBfWTDQQPUALSUTuL@@@ !BOwz}bGwW@h`?_`KWOwx@_kvH_]^}upJH@h`?_`A~_X`@_kvHoX`BbC}~@h`?_c}~oX`@_gvHoX`Bb@JH@Gx@_gvH?M\BbGvH@Gx

>  <Molecule Name>
BTM04258

>  <Molecule Name 2>
BTM04258

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)19(34)18(27)20(9)38-7-15(21(35)29-6-17(32)33)30-16(31)2-1-14(28)22(36)37/h3-5,14-15,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
JTXUJKPMODWEFX-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
4.2228

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04258

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 14.2894 4.4999 0.0 0
M  V30 7 C 12.9903 2.2499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 11.6913 1.5 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 O 7.7942 6.75 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -0.7499 0.0 0
M  V30 25 C 10.3923 -2.25 0.0 0
M  V30 26 O 7.7942 -2.2499 0.0 0
M  V30 27 N 6.4951 0.0 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 14.2894 -4.5 0.0 0
M  V30 37 C 12.9903 -6.75 0.0 0
M  V30 38 O 11.6913 -7.5 0.0 0
M  V30 39 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelRimhTZVPH`bHDbCHapHBbLhcHhhlehhihedXeEMdeEKFNOHhHBfjjjjfZjZfD@@ !B_c?W_Xb}upI~Owx?bKvHoWx?bKwWoXc|_c?W@gx?bKwWo]^}uwu~O}\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04259

>  <Molecule Name 2>
BTM04259

>  <InChI>
InChI=1S/C22H21Cl6N3O7S/c23-8-4-10(25)9(24)3-7(8)15-16(26)17(27)19(35)18(28)20(15)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,17,20,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
BOGBEASRMXTWKW-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(C(Cl)=C(O)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O7S

>  <Major_Isotope_Mass>
680.923137

>  <ALogP>
2.9413

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04259

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C(C=2C(Cl)=CC(Cl)=C(Cl)C2)=CC(Cl)=C(O)C1Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
KVRQWFNZIYFJRU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 7.7942 3.75 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 Cl 12.9903 6.7499 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 14.2894 4.5 0.0 0
M  V30 15 C 12.9903 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 6.0 0.0 0
M  V30 18 C 15.5884 3.75 0.0 0
M  V30 19 C 14.2894 1.5 0.0 0
M  V30 20 N 10.3923 -0.75 0.0 0
M  V30 21 C 7.7942 -0.7499 0.0 0
M  V30 22 C 15.5884 2.25 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 Cl 16.8874 1.5 0.0 0
M  V30 27 O 11.6913 -3.0 0.0 0
M  V30 28 C 9.0932 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 9.0932 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 7.7942 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 7.7942 -6.75 0.0 0
M  V30 36 C 6.4951 -4.5 0.0 0
M  V30 37 O 6.4951 -3.0 0.0 0
M  V30 38 O 5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Lad^e`XRZPH`bHXbAHaPHBbIhcHhhiileDheMeDibdhiYqHeUADQTEAQMMUMS@@@@ !B_`CW?Hc|u{u~@Ha}_`CW@h`Bb@I~@Hb}u?rH@h`Bu{u~@Gx@bGu~@H`BbOsW?Hc|_`A~@Ha}_`BH@h`BbKvH_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM04260

>  <Molecule Name 2>
BTM04260

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(10(24)5-8)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZDSVPIGMJWPWPB-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04260

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Cl 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 3.9999 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 9.5262 2.9999 0.0 0
M  V30 18 C 10.3923 4.4999 0.0 0
M  V30 19 C 9.5262 5.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.2583 5.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Lad^e`XRZPH`bHXbA@`rHBbIhcHhhiideEheMeDibdhiYqHeUADQTEAQMMUMS@@@@ !B_`BH@m_|bKu~@M^}_`BH@m_|u?rH_Wx@u{u~@Hc|_c?W?M_|bKu~@Gx@bOsW?Hc|u?q~@Hb}_`BH?Hc|bGvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04261

>  <Molecule Name 2>
BTM04261

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(10(24)5-8)15-16(25)18(27)19(28)20(17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AZGAQQBEHNYJEF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04261

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 7.7942 5.9999 0.0 0
M  V30 15 C 6.0621 6.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 8.6602 5.4999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 C 6.0621 7.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 6.9282 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Lad^e`XRZPH`bHXBMH`rHBbIhcHhhihdeDXeMeDibdhiYpHeUADETEAQMMUMS@@@@ !B_`CW?H`Bu{u~@Hb}_`BH@m\BbOrH@gx@u{u~@Hb}_c?W@m\BbOq~Owx@bKwWoXb}upI~Oxc|_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04262

>  <Molecule Name 2>
BTM04262

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(10(24)5-8)15-16(25)18(27)20(19(28)17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
STNLMXVZEIELOW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04262

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRH\bD`cHhhiimhhmdeDhildhiYqHEEADQPPEUSMUMS@@@@ !BbKvH?Gx?_`BH_]^}bGvH?Gx?_c~HoWx?b@KWoXa}bGvH?Hb}b@JHoX`B_c~Ho]^}bKu~Oxc|_c~HoXb}bOrH@gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04263

>  <Molecule Name 2>
BTM04263

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-8(1-2-9(10)15-16(24)18(26)20(28)19(27)17(15)25)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UNVASWVQLDBIGA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04263

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 9.5262 0.9999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 Cl 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 9.5262 3.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 5.1961 4.5 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 3.4641 -1.5 0.0 0
M  V30 31 C 8.6602 -1.5 0.0 0
M  V30 32 C 2.598 -1.9999 0.0 0
M  V30 33 O 9.5262 -1.9999 0.0 0
M  V30 34 O 7.7942 -2.0 0.0 0
M  V30 35 N 1.732 -1.4999 0.0 0
M  V30 36 C 2.598 -3.0 0.0 0
M  V30 37 O 3.4641 -3.4999 0.0 0
M  V30 38 O 1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRH\BBhcHhhiimhhdleLhildhiYqHDeADQPPQUSMUMS@@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|b@I~@Hc|upJHoWx@_`BH@m_|bKu~@H`B_c~Ho]^}bKu~Ox`B_c~HoXb}bOrH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04264

>  <Molecule Name 2>
BTM04264

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(15-16(24)18(26)20(28)19(27)17(15)25)12(5-8)38-7-11(21(35)30-6-14(33)34)31-13(32)4-3-10(29)22(36)37/h1-2,5,10-11H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JTJRJCCCQJPEKK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04264

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
DJEUXBQAKBLKPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 2.25 0.0 0
M  V30 2 C 14.2894 1.5 0.0 0
M  V30 3 O 15.5884 2.25 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 16.8874 1.4999 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 C 15.5884 -0.7499 0.0 0
M  V30 8 O 16.8874 0.0 0.0 0
M  V30 9 C 18.1865 2.2499 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 C 15.5884 -2.2499 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 18.1865 3.7499 0.0 0
M  V30 15 C 19.4855 1.4999 0.0 0
M  V30 16 O 11.6913 1.5 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 C 14.2894 -2.9999 0.0 0
M  V30 19 C 18.1865 -2.25 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 O 20.7846 2.2499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 16.8874 -3.0 0.0 0
M  V30 24 O 19.4855 -3.0 0.0 0
M  V30 25 O 20.7846 -0.75 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 12 18
M  V30 33 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XPE@@@DNKO@bfnalbbTTTRTTVfvbuRRVdSfSTEPULUSUUTP@@ !B_hAW?H`BusvHo[z@?k}W@g{_bOrH?M^}_h@w_]^}bKu~@G{_UpKW@hc|bKwWoU^}bKvH?Hb}bOrHoXc|bKt

>  <Molecule Name>
BTM04265

>  <Molecule Name 2>
BTM04265

>  <InChI>
InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)

>  <InChiKey>
KXDPQGGKTQGLOW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C(=O)OCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30O10

>  <Major_Isotope_Mass>
454.183897

>  <ALogP>
-2.2612

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04265

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PKIYFBICNICNGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
PKIYFBICNICNGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.1518

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 10.3923 1.5 0.0 0
M  V30 14 N 9.5262 0.0 0.0 0
M  V30 15 C 7.7942 3.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 10.3923 -0.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 10.3923 -1.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 9.5262 -2.0 0.0 0
M  V30 22 O 11.2583 -1.9999 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
facaP@K@PXm\bbTRbRbvrRbJgMPTDqUST@@@ !B_c?WoXa}u?rH@gx?u{u~@Db}bKwW?M_|b@I~O}^}_`CW?H`Bu{vH_Wx@u?sWoP

>  <Molecule Name>
BTM04266

>  <Molecule Name 2>
BTM04266

>  <InChI>
InChI=1S/C18H25NO5/c1-2-3-4-5-6-9-12-24-18(23)15-11-8-7-10-14(15)17(22)19-13-16(20)21/h7-8,10-11H,2-6,9,12-13H2,1H3,(H,19,22)(H,20,21)

>  <InChiKey>
IBEBXZFQIBOVKG-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=O)NCC(O)=O)C=CC=C1)C(=O)OCCCCCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25NO5

>  <Major_Isotope_Mass>
335.173273

>  <ALogP>
-1.2956

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04266

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PKIYFBICNICNGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=O)O)C=CC=C1)C(=O)OCCCCCCCC

>  <Precursor_InChI>
InChI=1S/C16H22O4/c1-2-3-4-5-6-9-12-20-16(19)14-11-8-7-10-13(14)15(17)18/h7-8,10-11H,2-6,9,12H2,1H3,(H,17,18)

>  <Precursor_InChIKey>
PKIYFBICNICNGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.1518

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 O 2.598 2.25 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 1.299 0.0 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 1.299 -3.0 0.0 0
M  V30 26 C 5.1961 -2.25 0.0 0
M  V30 27 C 3.8971 -4.5 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 O 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 18 20
M  V30 33 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPE@@@DBNIMKDjglbfbTTrVfRaTtTrVDTbrNnZjjj`BIj@B`@@@ !B_b@W@b`BJCu~HD`BExHh@b`}_bA~HGx_J@HWwR`}_a}~Gq_]JCu~Gq_]JCth`gx_jKu~XJcBROs^@LaB

>  <Molecule Name>
BTM04267

>  <Molecule Name 2>
BTM04267

>  <InChI>
InChI=1S/C21H22O10/c1-9(10-2-4-11(22)5-3-10)15(24)13-7-6-12(8-14(13)23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)

>  <InChiKey>
HIDPSJXBOKCUPV-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O10

>  <Major_Isotope_Mass>
434.121297

>  <ALogP>
0.9246

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04267

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2O)O

>  <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

>  <Precursor_InChIKey>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.25 0.0 0
M  V30 2 C 0.0 6.75 0.0 0
M  V30 3 O -1.299 6.0 0.0 0
M  V30 4 C 1.299 6.0 0.0 0
M  V30 5 O 1.299 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 O 5.1961 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 5.1961 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 5.1961 2.25 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 O 1.299 0.0 0.0 0
M  V30 21 C 2.598 -2.25 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 7.7942 2.25 0.0 0
M  V30 24 C 3.8971 -3.0 0.0 0
M  V30 25 C 1.299 -3.0 0.0 0
M  V30 26 C 5.1961 -2.25 0.0 0
M  V30 27 C 3.8971 -4.5 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 O 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 19 22
M  V30 33 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPE@@@DBNIMKLfglbfbTTrVfbTRtLrVDTRjNnZjjj``Xj@B`@@@ !Bo`BH@e_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}u?q~Owx?_`CWoXa}bGwW?Gx?o`BWoQ_|}?pOoU]|

>  <Molecule Name>
BTM04268

>  <Molecule Name 2>
BTM04268

>  <InChI>
InChI=1S/C21H22O10/c1-9(10-2-4-11(22)5-3-10)15(24)13-7-6-12(23)8-14(13)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)

>  <InChiKey>
JJJLCGSSONZBLE-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O10

>  <Major_Isotope_Mass>
434.121297

>  <ALogP>
0.9246

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04268

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2O)O

>  <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

>  <Precursor_InChIKey>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 2.598 -2.25 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C -1.299 0.0 0.0 0
M  V30 26 C 0.0 -2.25 0.0 0
M  V30 27 O -1.299 1.5 0.0 0
M  V30 28 C -2.598 -0.7499 0.0 0
M  V30 29 C -1.299 -2.9999 0.0 0
M  V30 30 C -2.598 -2.2499 0.0 0
M  V30 31 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 30 31
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPE@@@DBNIMKFeglbfbTTrVfRrbabbvDTbRNnZjjj`@jXHB`@@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJOsgoZ``ohHh?N^}jBB~HKxByrB~

>  <Molecule Name>
BTM04269

>  <Molecule Name 2>
BTM04269

>  <InChI>
InChI=1S/C21H22O10/c1-9(15(24)13-7-4-11(22)8-14(13)23)10-2-5-12(6-3-10)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h2-9,16-19,21-23,25-27H,1H3,(H,28,29)

>  <InChiKey>
YPVWRUHQIOEHFY-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)(=O)C3=CC=C(C=C3O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22O10

>  <Major_Isotope_Mass>
434.121297

>  <ALogP>
0.9246

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04269

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2O)O

>  <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

>  <Precursor_InChIKey>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0 CFG=2
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 O -0.866 1.0 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 10 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAr@HHpQrV`BLddNbRrbabbvdhmUj@Bi``HHZh@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]?bB~Gr`B?b@hwQ^BJ@Hh@bc]J@H

>  <Molecule Name>
BTM04270

>  <Molecule Name 2>
BTM04270

>  <InChI>
InChI=1S/C15H14O7S/c1-9(15(18)13-7-4-11(16)8-14(13)17)10-2-5-12(6-3-10)22-23(19,20)21/h2-9,16-17H,1H3,(H,19,20,21)

>  <InChiKey>
UNMPTGSNLHGWIG-UHFFFAOYSA-N

>  <SMILES>
C(C(C)C1=CC=C(C=C1)OS(O)(=O)=O)(=O)C2=CC=C(C=C2O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O7S

>  <Major_Isotope_Mass>
338.046024

>  <ALogP>
2.334

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04270

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(C)C1=CC=C(C=C1)O)(=O)C2=CC=C(C=C2O)O

>  <Precursor_InChI>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3

>  <Precursor_InChIKey>
JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 4.5 0.0 0
M  V30 2 C 2.598 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 2.598 2.25 0.0 0
M  V30 5 O 1.299 1.5 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 O 5.1961 2.25 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0 CFG=1
M  V30 9 O 5.1961 -0.7499 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=2
M  V30 11 O 2.598 -2.25 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 3.8971 -3.0 0.0 0
M  V30 14 O 0.0 -0.75 0.0 0
M  V30 15 O 5.1961 -2.25 0.0 0
M  V30 16 C 3.8971 -4.4999 0.0 0
M  V30 17 C 6.4951 -2.9999 0.0 0
M  V30 18 O 2.598 -5.2499 0.0 0
M  V30 19 C 5.1961 -5.2499 0.0 0
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 C 6.4951 -4.5 0.0 0
M  V30 22 O 5.1961 -6.75 0.0 0
M  V30 23 O 7.7942 -0.7499 0.0 0
M  V30 24 O 9.0932 -2.9999 0.0 0
M  V30 25 O 7.7942 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 8 6
M  V30 8 1 8 9 CFG=1
M  V30 9 1 10 8
M  V30 10 1 10 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HHpRkNcUoQiMw]rmlvrdkSMUUUUSTcdd`@ !Bb@JH_Wx@b@KW?M^}_`BH?M_|_`CWo]_|_c~woWz@u?rH?K_|uwu~`Gx@_c?W?M_|

>  <Molecule Name>
BTM04271

>  <Molecule Name 2>
BTM04271

>  <InChI>
InChI=1S/C12H16O13/c13-1-2(3(14)4(15)7(18)10(20)21)24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-3,5-6,8-9,12-14,16-17,19H,1H2,(H,20,21)(H,22,23)/t2-,3+,5?,6?,8?,9?,12?/m1/s1

>  <InChiKey>
RXTTUGAUULFYRP-NWAZEMJJSA-N

>  <SMILES>
O([C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO)C1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.9889

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04271

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 O 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 8 6
M  V30 8 1 8 9 CFG=1
M  V30 9 1 10 8
M  V30 10 1 10 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HHpRcNcUoQiMw]vllvrdkSMUUUUSTcdd`@ !Bu{u~O}_|u{u~@H`Bu?sWoWx@b@KW?Gx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM04272

>  <Molecule Name 2>
BTM04272

>  <InChI>
InChI=1S/C12H16O13/c13-2(3(14)4(15)7(18)10(20)21)1-24-12-8(19)5(16)6(17)9(25-12)11(22)23/h2-3,5-6,8-9,12-14,16-17,19H,1H2,(H,20,21)(H,22,23)/t2-,3+,5?,6?,8?,9?,12?/m1/s1

>  <InChiKey>
XTSRHRMMBVQQOG-NWAZEMJJSA-N

>  <SMILES>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.9889

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04272

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0 CFG=1
M  V30 9 O 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=2
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O 2.598 3.0 0.0 0
M  V30 19 C 0.866 3.0 0.0 0
M  V30 20 C -0.866 1.0 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 O 0.866 4.0 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 O -1.732 1.5 0.0 0
M  V30 25 O -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 8 6
M  V30 8 1 8 9 CFG=3
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 1 10 12 CFG=3
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HHpVk^cUoQiMw\lvmvrdkSMUUUUSTcdd`@ !Buwq~@C\}uwq~Oxb}MswW_Gx?MstwOXb}?g?W@`c|M{u~@K]}_c?W?C\BBKtwoS^}

>  <Molecule Name>
BTM04273

>  <Molecule Name 2>
BTM04273

>  <InChI>
InChI=1S/C12H16O13/c13-1-2(14)8(5(17)6(18)10(20)21)24-12-7(19)3(15)4(16)9(25-12)11(22)23/h2-4,7-9,12-16,19H,1H2,(H,20,21)(H,22,23)/t2-,3?,4?,7?,8+,9?,12?/m1/s1

>  <InChiKey>
GRAVSKYSIMHSQC-AGSNUXKWSA-N

>  <SMILES>
O[C@@H]([C@H](OC1OC(C(O)=O)C(C(C1O)O)O)C(=O)C(=O)C(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-3.9889

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04273

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.9282 -1.5 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=1
M  V30 12 C 7.7942 -2.0 0.0 0
M  V30 13 O 7.7942 0.9999 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0 CFG=2
M  V30 17 C 7.7942 -3.0 0.0 0
M  V30 18 C 8.6602 -1.4999 0.0 0
M  V30 19 O 9.5262 0.0 0.0 0
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 6.9282 -3.5 0.0 0
M  V30 23 O 8.6602 -3.5 0.0 0
M  V30 24 O 9.5262 -2.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 7 10
M  V30 10 1 11 7
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=3
M  V30 15 1 16 11
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 14 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisAX@@HirQgIsUoQyEDhiheMEMhhcZKTuMUUUMTaT|`@ !B_`CW_@`BMsu~@Hb}?g?W@gx?B@HwoWx@mwu~@Hb}_c?W@c\B_c|H@`b}M{wWoXb}

>  <Molecule Name>
BTM04274

>  <Molecule Name 2>
BTM04274

>  <InChI>
InChI=1S/C12H16O13/c13-1-2(14)3(15)4(16)7(19)11(23)25-12-8(20)5(17)6(18)9(24-12)10(21)22/h2-3,5-6,8-9,12-15,17-18,20H,1H2,(H,21,22)/t2-,3+,5?,6?,8?,9?,12?/m1/s1

>  <InChiKey>
VDAJWKBIMSSCAZ-NWAZEMJJSA-N

>  <SMILES>
O[C@@H]([C@H](O)C(=O)C(=O)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16O13

>  <Major_Isotope_Mass>
368.059091

>  <ALogP>
-4.1464

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04274

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -0.5 0.0 0
M  V30 2 O 6.4282 -1.366 0.0 0
M  V30 3 O 7.4282 0.366 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 7.7942 -1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 O 4.3301 1.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpSdmV|D@QddarffffbuUTsLadD`@ !BmGos^}\Bb@KW_]\B_`CW_Wx?upI~@M]}_c?W@gx@uwt

>  <Molecule Name>
BTM04275

>  <Molecule Name 2>
BTM04275

>  <InChI>
InChI=1S/C6H8O10S/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-8H,1H2,(H,11,12)(H,13,14,15)/t2-,3+/m1/s1

>  <InChiKey>
HXNRQPUJHUSLCW-GBXIJSLDSA-N

>  <SMILES>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O10S

>  <Major_Isotope_Mass>
271.983817

>  <ALogP>
-2.393

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04275

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 3.4641 1.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPRmV|D@QddatTVafbuUTsLbdX`@ !BmGos^xc|u?rH_Xc|_c}~@Ha}uwu~Oxc|_`BH_Wx?bOp

>  <Molecule Name>
BTM04276

>  <Molecule Name 2>
BTM04276

>  <InChI>
InChI=1S/C6H8O10S/c7-1-2(16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,7-8H,1H2,(H,11,12)(H,13,14,15)/t2-,3+/m1/s1

>  <InChiKey>
FNBVCUARJGKKIL-GBXIJSLDSA-N

>  <SMILES>
O([C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O10S

>  <Major_Isotope_Mass>
271.983817

>  <ALogP>
-2.393

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04276

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -3.0 0.0 0
M  V30 2 O 3.1471 -1.7009 0.0 0
M  V30 3 O 4.6471 -4.299 0.0 0
M  V30 4 O 5.1961 -2.25 0.0 0
M  V30 5 O 2.598 -3.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0 CFG=2
M  V30 9 O 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 O 6.4951 1.5 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 O 5.1961 2.2499 0.0 0
M  V30 14 C 2.598 2.2499 0.0 0
M  V30 15 O 9.0932 0.0 0.0 0
M  V30 16 O 1.299 1.4999 0.0 0
M  V30 17 O 2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha@j@HHpPRcN|D@QddatTTtvbuTuMLbbx`@ !BraA@J]\B_c}~@M\Bb@I~@M]}_`BH_Wx?upJH@gx@uwt

>  <Molecule Name>
BTM04277

>  <Molecule Name 2>
BTM04277

>  <InChI>
InChI=1S/C6H8O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h2,5,7-8H,1H2,(H,11,12)(H,13,14,15)/t2-,5+/m1/s1

>  <InChiKey>
MWAKFXUXFDXYHO-MVHIGOERSA-N

>  <SMILES>
O[C@@H]([C@H](OS(O)(=O)=O)C(=O)C(=O)C(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H8O10S

>  <Major_Isotope_Mass>
271.983817

>  <ALogP>
-2.393

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04277

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 O 8.6602 -0.5 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 10 7
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fha`H@D@hIVcNCdTRbtTtlsTtsUTbTl`@ !B_c?W_Xa}u?q~Oxc|uwu~@Ha}_c?W?Gx?bOq~@Ha}bOp

>  <Molecule Name>
BTM04278

>  <Molecule Name 2>
BTM04278

>  <InChI>
InChI=1S/C8H11NO8/c10-2-3(11)5(14)6(15)7(16)8(17)9-1-4(12)13/h3,5,10-11,14H,1-2H2,(H,9,17)(H,12,13)/t3-,5+/m1/s1

>  <InChiKey>
KULDHGXOSCFZJD-WUJLRWPWSA-N

>  <SMILES>
O[C@@H]([C@H](O)C(=O)C(=O)C(=O)NCC(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO8

>  <Major_Isotope_Mass>
249.048466

>  <ALogP>
-3.1808

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04278

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_SMILE>
O[C@@H]([C@H](O)C(=O)C(=O)C(O)=O)CO

>  <Precursor_InChI>
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m1/s1

>  <Precursor_InChIKey>
GJQWCDSAOUMKSE-GBXIJSLDSA-N

>  <Precursor_Major_Isotope_Mass>
192.027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 O 3.4641 1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 6.9282 2.4999 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.9999 0.0 0
M  V30 23 O 0.866 -1.9999 0.0 0
M  V30 24 O 0.0 1.4999 0.0 0
M  V30 25 C 1.732 1.5 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 O 2.598 1.0 0.0 0
M  V30 28 C 1.732 2.5 0.0 0
M  V30 29 C -0.866 2.9999 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 O 2.598 3.0 0.0 0
M  V30 32 O -1.732 2.4999 0.0 0
M  V30 33 O -0.866 3.9999 0.0 0
M  V30 34 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 9
M  V30 35 1 13 16
M  V30 36 1 18 21
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPK@@@BAMDlfnego`X\bbbfbTtQRTJTrbfTS@agdQVusTaQ@@TUUUSTD@@@ !B_`CW@h`Bu{u~@Gx@bKvH@m\Bb@I~Ox`B_`CW_Xb}upKW@h`B_`CWo]\Bu?pw_Wz@upJH?K_|uwu~`Ox@_c?W@m\B

>  <Molecule Name>
BTM04279

>  <Molecule Name 2>
BTM04279

>  <InChI>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

>  <InChiKey>
LBJLXDMWOKJIPQ-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O13

>  <Major_Isotope_Mass>
478.074741

>  <ALogP>
0.6535

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04279

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -1.4999 0.0 0
M  V30 2 C 6.0621 -2.0 0.0 0
M  V30 3 C 5.1961 -1.4999 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 -2.0 0.0 0
M  V30 7 C 5.1961 -3.4999 0.0 0
M  V30 8 C 6.9282 -3.4999 0.0 0
M  V30 9 O 4.3301 -3.0 0.0 0
M  V30 10 C 3.4641 -1.4999 0.0 0
M  V30 11 C 5.1961 -4.5 0.0 0
M  V30 12 O 7.7942 -2.9999 0.0 0
M  V30 13 C 6.9282 -4.4999 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 6.0621 -5.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 O 6.0621 -6.0 0.0 0
M  V30 20 O 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 9
M  V30 35 1 13 16
M  V30 36 1 18 21
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPK@@@BAMDljnego`X\bbbfbTtQRTjTRbfTS@agdQVusTaQ@@TUUUSTD@@@ !B_hCW?Hc|u{u~`Gz@bKvH?M_|bOq~wxc|_`CWoXb}u?sW?Hc|_hCWo]_|u{u~ou\Bu{u~`C]}_m}W@m\BbCuWoU^}

>  <Molecule Name>
BTM04280

>  <Molecule Name 2>
BTM04280

>  <InChI>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

>  <InChiKey>
OUQZCILJSVDJFB-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O13

>  <Major_Isotope_Mass>
478.074741

>  <ALogP>
0.6535

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04280

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 3.0 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 O 3.4641 2.4999 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 34 O -1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 1 7 10
M  V30 35 1 14 19
M  V30 36 1 22 27
M  V30 37 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPK@@@BICGBamcgo`X\bbbbTRbfbJbRTrabKDebURwUsTaTQPEPUTMTP@@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH_U^}_`CWoXb}_c|w@ky?uwsW_Ha|BCuWo]^}_`CWoXa|_c~~O}]|

>  <Molecule Name>
BTM04281

>  <Molecule Name 2>
BTM04281

>  <InChI>
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)

>  <InChiKey>
DUBCCGAQYVUYEU-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC(=C(C=C4)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O13

>  <Major_Isotope_Mass>
478.074741

>  <ALogP>
0.6535

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04281

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 O 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 8.6602 1.4999 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 9
M  V30 35 1 13 16
M  V30 36 1 18 21
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPK@@@BAMDlfnego`X\bbbfbTtQRTvTrbfTS@agdQVusTaQ@@TUUUSTD@@@ !B_`CW@h`Bu{u~@Gx@bKvH?M_|bOq~Ox`B_`CW_Xb}upKW?Hc|_`CW_Xb}upHH?G{_bKwW__A}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM04282

>  <Molecule Name 2>
BTM04282

>  <InChI>
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

>  <InChiKey>
JXWGCVLNCGCZRU-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)OC(=C1O)C4=CC(=C(C=C4)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O13

>  <Major_Isotope_Mass>
478.074741

>  <ALogP>
0.6535

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04282

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -1.4999 0.0 0
M  V30 2 C 0.866 -1.9999 0.0 0
M  V30 3 C 0.866 -2.9999 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 O 0.0 -3.4999 0.0 0
M  V30 6 C 1.732 -3.4999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -4.4999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 0.866 -4.9999 0.0 0
M  V30 15 C 2.598 -5.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 0.866 0.9999 0.0 0
M  V30 18 C 0.866 -5.9999 0.0 0
M  V30 19 C 2.598 -5.9999 0.0 0
M  V30 20 O 4.3301 0.0 0.0 0
M  V30 21 O 0.0 1.4999 0.0 0
M  V30 22 C 1.732 1.5 0.0 0
M  V30 23 O 0.0 -6.4999 0.0 0
M  V30 24 C 1.732 -6.4999 0.0 0
M  V30 25 C 0.0 2.4999 0.0 0
M  V30 26 O 2.598 1.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 O 1.732 -7.4999 0.0 0
M  V30 29 C -0.866 2.9999 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 O 2.598 3.0 0.0 0
M  V30 32 O -1.732 2.4999 0.0 0
M  V30 33 O -0.866 3.9999 0.0 0
M  V30 34 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 9
M  V30 35 1 13 16
M  V30 36 1 19 24
M  V30 37 1 27 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPK@@@BAMLbfimgo`X\bbbfbTtRrRbaTrftS@agbWRusTaQ@DETUUSTD@@@ !B_`CW@h`Bu{u~@Gx@bKvH?M_|bOq~Ox`B_`CW_Xb}bKwW@m_|bOpH?G{__`CW_Xb}uwwp_]\BbOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM04283

>  <Molecule Name 2>
BTM04283

>  <InChI>
InChI=1S/C21H18O13/c22-7-4-10-12(13(25)15(27)18(32-10)6-1-2-8(23)9(24)3-6)11(5-7)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)

>  <InChiKey>
QGUWJXBTZOYHDX-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)OC(=C1O)C4=CC(=C(C=C4)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O13

>  <Major_Isotope_Mass>
478.074741

>  <ALogP>
0.6535

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04283

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 O -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 16 C -2.598 -6.7499 0.0 0
M  V30 17 O 1.299 -4.5 0.0 0
M  V30 18 C 0.0 -6.75 0.0 0
M  V30 19 C -1.299 -7.4999 0.0 0
M  V30 20 C -3.8971 -7.4999 0.0 0
M  V30 21 O 1.299 -7.5 0.0 0
M  V30 22 C -1.299 -8.9999 0.0 0
M  V30 23 C -3.8971 -8.9999 0.0 0
M  V30 24 O 0.0 -9.75 0.0 0
M  V30 25 C -2.598 -9.7499 0.0 0
M  V30 26 O -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 11 12
M  V30 27 1 18 19
M  V30 28 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feg@j@HHpPU`e{L@QddatTVVbTTrVbUjJVcVhHBfhDHb@@@ !BeR}_Ehb}_`A~O}]}bKwW@gx?_c~HoXb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKu~Oxc|b@H

>  <Molecule Name>
BTM04284

>  <Molecule Name 2>
BTM04284

>  <InChI>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

>  <InChiKey>
OSCLBBUATYLBQA-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O10S

>  <Major_Isotope_Mass>
381.999468

>  <ALogP>
2.0629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04284

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -0.866 -2.9999 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 C -4.3301 1.0 0.0 0
M  V30 21 C -5.1961 -0.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0
M  V30 24 O -5.1961 2.5 0.0 0
M  V30 25 C -6.0621 1.0 0.0 0
M  V30 26 O -6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 1 10 12
M  V30 27 1 15 16
M  V30 28 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feg@j@HHpQQhi{L@QddatRTRVbRaRaeiwfcVh@bif@Hb@@@ !BmGos^}_|bOsWo]\B_c?Wo]^}u?q~Owx?u{wWoWx?upI~O}^}_`CW_]\Bu?q~@M]}u?p

>  <Molecule Name>
BTM04285

>  <Molecule Name 2>
BTM04285

>  <InChI>
InChI=1S/C15H10O10S/c16-8-2-1-6(3-9(8)17)15-14(20)13(19)12-10(18)4-7(5-11(12)24-15)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

>  <InChiKey>
JBZKUBCDMZUWNG-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)OS(O)(=O)=O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O10S

>  <Major_Isotope_Mass>
381.999468

>  <ALogP>
2.0629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04285

>  <Aromatic OH-glucuronidation>
7-OH-Sulfation of a flavonol

>  <Reaction>
BTMR1230

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 O 3.4641 1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 6.9282 2.4999 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 24 1 13 16
M  V30 25 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsAp@@DEiNVyEEEMDihbdhTpQoQJuHTP@EEP@@@ !B_`CW?Hc|u{u~@Gx@bKvH?M_|bOq~Oxc|_`CW_Xb}u?sW?Hc|_`CW_]_|u?p

>  <Molecule Name>
BTM04286

>  <Molecule Name 2>
BTM04286

>  <InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <InChiKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O7

>  <Major_Isotope_Mass>
316.058303

>  <ALogP>
2.7067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04286

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

>  <Precursor_InChIKey>
REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0426

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 9.5262 -1.9999 0.0 0
M  V30 7 C 7.7942 -2.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 10.3923 -1.4999 0.0 0
M  V30 10 C 9.5262 -2.9999 0.0 0
M  V30 11 C 7.7942 -2.9999 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 10.3923 -0.4999 0.0 0
M  V30 15 O 11.2583 -1.9999 0.0 0
M  V30 16 C 8.6602 -3.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 O 1.732 -1.5 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 11 16
M  V30 36 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPC@@@DKGJfamo`XT\bbTRbTTVZTTJbTTrbT|N^Z`hJXjijjjfb@@@ !BoX`?_orH_]\@_kvHOwxBu?rH?Ha}u{vH_]\@_kvHOwy}us}~_]^}bOsWOwy}u?rwwwz}uwvH_[_|u}}~Owx@_kwWo]\

>  <Molecule Name>
BTM04287

>  <Molecule Name 2>
BTM04287

>  <InChI>
InChI=1S/C23H30O12/c1-11(10-33-22(32)14-9-4-3-8-13(14)19(27)28)6-5-7-12(2)21(31)35-23-17(26)15(24)16(25)18(34-23)20(29)30/h3-4,8-9,11-12,15-18,23-26H,5-7,10H2,1-2H3,(H,27,28)(H,29,30)

>  <InChiKey>
PKSXMMLFGXJNCM-UHFFFAOYSA-N

>  <SMILES>
O(C(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H30O12

>  <Major_Isotope_Mass>
498.173726

>  <ALogP>
-0.1729

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04287

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)

>  <Precursor_InChIKey>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.1416

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 2.25 0.0 0
M  V30 2 C 14.2894 1.5 0.0 0
M  V30 3 O 15.5884 2.25 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 16.8874 1.4999 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0
M  V30 7 C 15.5884 -0.7499 0.0 0
M  V30 8 O 16.8874 0.0 0.0 0
M  V30 9 C 18.1865 2.2499 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 12.9903 -2.25 0.0 0
M  V30 12 C 15.5884 -2.2499 0.0 0
M  V30 13 C 18.1865 -0.75 0.0 0
M  V30 14 O 18.1865 3.7499 0.0 0
M  V30 15 C 19.4855 1.4999 0.0 0
M  V30 16 O 11.6913 1.5 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 C 14.2894 -2.9999 0.0 0
M  V30 19 C 18.1865 -2.25 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 O 20.7846 2.2499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 O 16.8874 -3.0 0.0 0
M  V30 24 O 19.4855 -3.0 0.0 0
M  V30 25 O 20.7846 -0.75 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 7.7942 -2.25 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 C 2.598 -2.25 0.0 0
M  V30 34 O 1.299 1.5 0.0 0
M  V30 35 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 12 18
M  V30 36 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPC@@@DNKO@bfnahT\bbTTTRTTVfvbubrTTtb\rZ`jBibjZjjib@@@ !Bu{u~O}_|bGwWoWx@|@I~w?x?U?sW?Hb}uwwp_Xa}u{u~@Hc|_m}~O}_|_`BHoXb}u{wW?Ox?u{wW?M^}u?s~O{x@u{t

>  <Molecule Name>
BTM04288

>  <Molecule Name 2>
BTM04288

>  <InChI>
InChI=1S/C23H30O12/c1-11(6-5-7-12(2)19(27)28)10-33-21(31)13-8-3-4-9-14(13)22(32)35-23-17(26)15(24)16(25)18(34-23)20(29)30/h3-4,8-9,11-12,15-18,23-26H,5-7,10H2,1-2H3,(H,27,28)(H,29,30)

>  <InChiKey>
TXBMAGJEIALYDU-UHFFFAOYSA-N

>  <SMILES>
OC(C(CCCC(COC(C1=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)=O)C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H30O12

>  <Major_Isotope_Mass>
498.173726

>  <ALogP>
-0.1729

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04288

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)

>  <Precursor_InChIKey>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.1416

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 0.0 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 O 9.5262 0.0 0.0 0
M  V30 4 C 10.3923 -1.5 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 11.2583 -2.0 0.0 0
M  V30 7 C 9.5262 -1.9999 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 12.1243 -1.5 0.0 0
M  V30 10 C 11.2583 -3.0 0.0 0
M  V30 11 C 9.5262 -2.9999 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 O 12.9903 -2.0 0.0 0
M  V30 16 C 10.3923 -3.5 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 O 3.4641 -1.5 0.0 0
M  V30 23 N 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ap@F`QYuYkrJIQJIQQYiQPiQWfhJBfJjZf@@@ !B_c~H_]^}b@KW?G{_bGu~@M^}u{vH@gx?b@KW@gx?bGvH?Ha}b@I~Owx@bGvH@ha}_c~H@`

>  <Molecule Name>
BTM04289

>  <Molecule Name 2>
BTM04289

>  <InChI>
InChI=1S/C19H25NO7/c1-12(6-5-7-13(2)17(23)20-10-16(21)22)11-27-19(26)15-9-4-3-8-14(15)18(24)25/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)

>  <InChiKey>
XVLANYMKUNGUOD-UHFFFAOYSA-N

>  <SMILES>
C(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25NO7

>  <Major_Isotope_Mass>
379.163102

>  <ALogP>
0.7927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04289

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)

>  <Precursor_InChIKey>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.1416

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 1.0 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 O 10.3923 1.5 0.0 0
M  V30 15 N 9.5262 0.0 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 10.3923 -0.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 10.3923 -1.5 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 9.5262 -2.0 0.0 0
M  V30 23 O 11.2583 -1.9999 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 1.732 -1.5 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ap@G@QZkYkrJIQJIQQXyIQPqWfhJBfJjZf@@@ !B_`CW?H`Bu{vH_Wz@u?q~Ox`Bb@KWoWx@u{vHoWx@u?rH@m^}bKwW?Gx?b@KWoWx@_c?W?@

>  <Molecule Name>
BTM04290

>  <Molecule Name 2>
BTM04290

>  <InChI>
InChI=1S/C19H25NO7/c1-12(6-5-7-13(2)18(24)25)11-27-19(26)15-9-4-3-8-14(15)17(23)20-10-16(21)22/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)

>  <InChiKey>
JHDNTMFIZSZSRD-UHFFFAOYSA-N

>  <SMILES>
OC(C(CCCC(COC(C1=C(C(=O)NCC(O)=O)C=CC=C1)=O)C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25NO7

>  <Major_Isotope_Mass>
379.163102

>  <ALogP>
0.7927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04290

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C(CCCC(COC(C1=C(C(=O)O)C=CC=C1)=O)C)C)=O

>  <Precursor_InChI>
InChI=1S/C17H22O6/c1-11(6-5-7-12(2)15(18)19)10-23-17(22)14-9-4-3-8-13(14)16(20)21/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,18,19)(H,20,21)

>  <Precursor_InChIKey>
JJZDVFQRUJRRSA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
322.1416

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Br 12.9903 3.7499 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 8.9999 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 Br 15.5884 8.2499 0.0 0
M  V30 21 C 14.2894 10.4999 0.0 0
M  V30 22 C 11.6913 10.5 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 C 12.9903 11.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Br 12.9903 12.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@HalUNehTZVPLPcDXqA@`sDrqKlSHhhiiddmEEDeMieeeEKNIJihHbJjBhIajjZf@@@ !B_`BH?M\BbKu~@M^}_`BH@m\BupJHoWx@u{vH@m\B_c~HoWx@_`CWo]^}bOsW?Hc|_c}~@Hb}_`CWoX`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM04291

>  <Molecule Name 2>
BTM04291

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-1-3-12(9(24)5-8)38-19-16(26)15(25)17(27)20(18(19)28)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SXCMFOVKVQYTSO-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
6.0826

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04291

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Br 6.9282 7.4999 0.0 0
M  V30 21 C 5.1961 7.5 0.0 0
M  V30 22 C 4.3301 6.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 C 4.3301 7.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Br 3.4641 7.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@HalQNehTZVPLPcDXBMLRsDrqKlSHhhihddmMEDeMieeeEKNIJihHbJjBhIajjZf@@@ !Bb@JHoWx@_c~H?M_|bOrHoWx@u{u~@H`BbOsW?Hb}_`CWoWx@_c~H@hc|u?rH@m\B_`A~@M^}_`BH?M_|upKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04292

>  <Molecule Name 2>
BTM04292

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-1-3-12(9(24)5-8)38-19-15(25)17(27)20(18(28)16(19)26)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ISZZSKQTMWBKRS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04292

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Br 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Br 7.7942 3.75 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Br 12.9903 6.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 O 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 15.5884 3.7499 0.0 0
M  V30 17 C 14.2894 5.9999 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 Br 15.5884 2.2499 0.0 0
M  V30 21 C 16.8874 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 C 16.8874 5.9999 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Br 18.1865 6.7499 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Hal]NehTZVPLPcDXqALQPHrqKlSHhhiildeEEDeMieeeEKNIJihHbJjBhIajjZf@@@ !B_c?WoXb}upI~Ox`B_c?WoXb}bKu~Oxc|u{vHoWx?upJH@gx?bKwW_]]}bKwWoXb}u?q~Oxc|_c?WoXb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04293

>  <Molecule Name 2>
BTM04293

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-1-3-12(9(24)5-8)38-19-17(27)15(25)16(26)18(28)20(19)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HJECJQAMYFXZAX-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(=C(Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04293

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 11.2499 0.0 0
M  V30 2 C 14.2894 10.4999 0.0 0
M  V30 3 C 12.9903 11.2499 0.0 0
M  V30 4 C 14.2894 8.9999 0.0 0
M  V30 5 Br 12.9903 12.7499 0.0 0
M  V30 6 C 11.6913 10.4999 0.0 0
M  V30 7 Br 15.5884 8.2499 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Br 10.3923 11.25 0.0 0
M  V30 10 C 11.6913 8.9999 0.0 0
M  V30 11 Br 12.9903 6.7499 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 5.9999 0.0 0
M  V30 16 Br 7.7942 6.75 0.0 0
M  V30 17 C 9.0932 4.5 0.0 0
M  V30 18 C 11.6913 4.4999 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Fel]ImhTZVPLPcDXqALQSD|qL`cHhhiimeEEldheEMdeEKNIHdhHbJ``JjfZjZf@@@ !BupI~@M]}b@KW@gx?upI~@M]}u{wW@m^}upI~Owx@u{wWoWx?u{wW@m^}upI~O}^}bKwWoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W@`

>  <Molecule Name>
BTM04294

>  <Molecule Name 2>
BTM04294

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-5-8(1-3-12(9)38-20-18(27)16(25)15(24)17(26)19(20)28)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WAQNEIHTFVXWSA-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04294

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 4.5 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 4.5 0.0 0
M  V30 5 Br 1.732 2.5 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 Br 3.4641 5.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 Br 3.4641 1.5 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 Br 5.1961 4.5 0.0 0
M  V30 12 O 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.0621 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 7.7942 3.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 Br 8.6602 4.4999 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Fel]ImhTZVPLPcDXqALQSD|BJlSHhhiimeEDedieEMdeEKNIHlhHbJ``bjfZjZf@@@ !BupI~@M]}b@KW@gx?u?q~@M]}u{wW?M^}u?q~Owx@u{wWo]\B_c}~@M^}upJH@m^}bKu~@Gx?upKW@m^}_`CW@h`BupI~@M^}_c?W@`

>  <Molecule Name>
BTM04295

>  <Molecule Name 2>
BTM04295

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-1-3-11(38-20-18(27)16(25)15(24)17(26)19(20)28)12(5-8)39-7-10(21(35)30-6-14(33)34)31-13(32)4-2-9(29)22(36)37/h1,3,5,9-10H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
COHYZSUMGCYZKA-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(C=C(Br)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04295

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
GVNRIAPLVGNZPL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbGH`HHrJJKIZIJEIQJJ[IJJVL\V^PPE@DUULuTuL@@@ !BbKu~Oxc|u{vH_Xa}b@JH@hb}_c~H@ha}bGu~Oxc|bKvH?Hb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04296

>  <Molecule Name 2>
BTM04296

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-7-14(25)13(24)6-11(12)10-1-3-18(15(26)5-10)36-9-17(21(33)28-8-20(31)32)29-19(30)4-2-16(27)22(34)35/h1,3,5-7,16-17H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
SMTIBQIVNJALDN-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04296

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

>  <Precursor_InChIKey>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 C 5.1961 5.4999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHDbG@bJHrJJKIZIJYKQJJ[IJJVL\V^PPE@DUULuTuL@@@ !BbOrHoWx@_c~H@h`B_`A~@Hc|bKu~@H`Bb@JH_Wx@b@JH?Ha}b@I~Oxa}u{vH_Wx?b@I~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM04297

>  <Molecule Name 2>
BTM04297

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-2-1-10(11-6-14(25)15(26)7-13(11)24)5-18(12)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
SSEIEWNJWYRZER-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(=C(C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04297

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

>  <Precursor_InChIKey>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 6.0621 4.0 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbO@`JHrJJKKQQYIYQJJ[IJJVL\VNPPDDAUULuTuL@@@ !BoX`BbC}~@Gy}bGvHOwx?_gvHo]\BbC}~Owz}u{wWOwx?_kwWOwxBu{wW@Gz}upKWOwxBu{wWo]\?_c}~@m^}bKwW@m\?_`

>  <Molecule Name>
BTM04298

>  <Molecule Name 2>
BTM04298

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-2-1-10(5-14(12)25)11-6-18(15(26)7-13(11)24)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
MOZJUTOUYUDHRD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04298

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

>  <Precursor_InChIKey>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 C 6.9282 5.4999 0.0 0
M  V30 8 C 6.0621 5.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 8.6602 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PH`bHtbOH`HHrJJKKQQYKIQJJ[IJJVL\VNPPDDAUULuTuL@@@ !BbGu~Ox`BuwvHoXb}b@JH?Hb}_`A~Ox`Bb@I~@Gx@bOrHoXc|bKu~@Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04299

>  <Molecule Name 2>
BTM04299

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-2-1-10(5-14(12)25)11-6-15(26)18(7-13(11)24)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
GBUGEHASDTYGFF-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04299

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

>  <Precursor_InChIKey>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 6.4951 4.5 0.0 0
M  V30 13 C 7.7942 2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 Cl 3.8971 4.5 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 N 11.6913 0.0 0.0 0
M  V30 24 Cl 3.8971 1.5 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 11.6913 1.5 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 12.9903 2.25 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.4999 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 37 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@@f`Zagod\PH`bHDBDhcjHrJJKIIQIJJYSJXiJJVL\^YPPEPPUDtuTuL@@@ !B_c?W_Xb}upI~Owx?bKvHoWx?b@KW_Xb}bKu~Owx?b@I~O}^}bKvHo]^}bKu~Owx?bOq~Oxb}bKvH?H`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04300

>  <Molecule Name 2>
BTM04300

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-2-1-10(5-13(12)24)11-6-14(25)15(26)7-18(11)36-9-17(21(33)28-8-20(31)32)29-19(30)4-3-16(27)22(34)35/h1-2,5-7,16-17H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UVJPZNKVAQETLL-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC(Cl)=C(C=C2)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04300

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(C(=C1)Cl)Cl)Cl)C2=CC(Cl)=C(C=C2)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

>  <Precursor_InChIKey>
IUTPYMGCWINGEY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 O -3.4641 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -4.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -4.4999 0.0 0
M  V30 19 C -4.3301 -4.9999 0.0 0
M  V30 20 C -2.598 -4.9999 0.0 0
M  V30 21 O -0.866 -4.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 O -4.3301 -5.9999 0.0 0
M  V30 24 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 10 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HuXIZmzdvlkkKMlrUGKS@AUUUMD@@ !Boe~WoT`}rOqHO[y_j@HhOW@}\OsHoT`Bo`CHOT`B_e~H?Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM04301

>  <Molecule Name 2>
BTM04301

>  <InChI>
InChI=1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)

>  <InChiKey>
SOKJXEKPKWKYKR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C=CC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O9

>  <Major_Isotope_Mass>
340.079432

>  <ALogP>
-0.1467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04301

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

>  <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 1.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O 6.9282 -1.5 0.0 0
M  V30 21 O 7.7942 0.0 0.0 0
M  V30 22 O 6.9282 1.5 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 23 24
M  V30 24 1 12 16
M  V30 25 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HXhNRu{dTRTRTTTrRbsuyKVijjBhFb`@@ !B_e}HOU_]RHIW@kx@rMuWwTc|_e~H_I]|_a}~PLc]RMvWg[]}UpIH@d`B`W?WWP

>  <Molecule Name>
BTM04302

>  <Molecule Name 2>
BTM04302

>  <InChI>
InChI=1S/C15H16O9/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15-16,18-20H,(H,21,22)

>  <InChiKey>
XCRVBSANZVGYQB-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(O)C=C1)C=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O9

>  <Major_Isotope_Mass>
340.079432

>  <ALogP>
-0.1467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04302

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

>  <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13 CFG=2
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpQw`AFRRGQIYIRRej@BY`@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?|KwpoKy?

>  <Molecule Name>
BTM04303

>  <Molecule Name 2>
BTM04303

>  <InChI>
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)

>  <InChiKey>
OYDCCWNLILCHDJ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OS(O)(=O)=O)C=C1)C=CC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8O6S

>  <Major_Isotope_Mass>
244.004159

>  <ALogP>
1.2627

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04303

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

>  <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`P@D@EKvQQIIQPiZsfii`@`@@ !Boe}HwU\}ROqW`dc]Usv~Wtc|U?r~Gy]]MpLA_u_]

>  <Molecule Name>
BTM04304

>  <Molecule Name 2>
BTM04304

>  <InChI>
InChI=1S/C11H11NO4/c13-9-4-1-8(2-5-9)3-6-10(14)12-7-11(15)16/h1-6,13H,7H2,(H,12,14)(H,15,16)

>  <InChiKey>
NZSACLXQEHBCNF-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(O)C=C1)C=CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H11NO4

>  <Major_Isotope_Mass>
221.068808

>  <ALogP>
0.8189

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04304

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)C=CC(O)=O

>  <Precursor_InChI>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)

>  <Precursor_InChIKey>
NGSWKAQJJWESNS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
164.0473

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -3.4641 1.5 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 25 C -6.0621 1.0 0.0 0
M  V30 26 C -3.4641 2.5 0.0 0
M  V30 27 C -4.3301 3.0 0.0 0
M  V30 28 C -6.0621 3.0 0.0 0
M  V30 29 C -4.3301 4.0 0.0 0
M  V30 30 C -6.0621 4.0 0.0 0
M  V30 31 C -5.1961 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 2 19 23
M  V30 33 1 22 25
M  V30 34 1 26 27
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfbTTtQaRDTRZjFfVn^Zjjj`@@@@@`@@@ !BUpJWoWy@r@JW@gx@e{w~`D`BepIW@gy@?dAH?E_|RGu~PGy@ROq~Wt`BUpIH_Wy@RCu~Wtc|RCuH_T`B

>  <Molecule Name>
BTM04305

>  <Molecule Name 2>
BTM04305

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
OQIWNQQGPWHSEA-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C3=C(C=4C(C=C3)=CC=CC4)C=CC2C=CC1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04305

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZCGRCFUEPALNV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C3=C(C=4C(C=C3)=CC=CC4)C=CC2C=CC1

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11,19H

>  <Precursor_InChIKey>
CZCGRCFUEPALNV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 7.4999 0.0 0
M  V30 2 C 9.5262 6.9999 0.0 0
M  V30 3 C 8.6602 7.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 Br 8.6602 8.4999 0.0 0
M  V30 6 C 7.7942 6.9999 0.0 0
M  V30 7 Br 10.3923 5.4999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 Br 6.9282 7.4999 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 Br 8.6602 4.4999 0.0 0
M  V30 12 O 6.9282 5.4999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.0621 3.9999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@Jid]Ae`XRZPLPcDXqALQSDRBLbbbffvTRVRTRbfrRbegD`TTDQEP@UULuTuL@@@ !Bb@I~@Hb}u?rH?Gx?b@I~@Hb}bKvH?Hb}bOq~Oxb}bKu~Oxb}b@JHoXc|_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04306

>  <Molecule Name 2>
BTM04306

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-15-16(24)18(26)20(19(27)17(15)25)37-9-1-3-10(4-2-9)38-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DVQLBMWKOYBKBS-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=CC=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.4424

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04306

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H

>  <Precursor_InChIKey>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Br 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 11.2583 2.9999 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 11.2583 3.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 12.1243 4.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@Hnd]Fi`XRZPLPcDXqALQPHNqLbbbffrRTTRRbtrrrbegDaPtDQEUAPSCUTuL@@@ !B@m\@_kwW@h`Bus}~@m\@_kwWo]\Bus}~@Gz}upJH@m\?_`KW@Gx@_kwW@Gz}u?sW@m\?_`KW@Gz}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM04307

>  <Molecule Name 2>
BTM04307

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-10(4-2-9)37-19-17(26)15(24)16(25)18(27)20(19)38-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ABFCXPMPJOIRIX-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.4424

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04307

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H

>  <Precursor_InChIKey>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Br 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Br 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.6602 4.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Br 8.6602 2.4999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 7.7942 6.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 9.5262 6.9999 0.0 0
M  V30 21 C 7.7942 7.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 8.6602 7.4999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 8.6602 8.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@HndUFi`XRZPLPcDXqA@`sDNqLbbbffRRtTRRbtrrrbegDaPtDQEUAPSCUTuL@@@ !B@m^}upA~Ow{|upJH?M^}upA~@Gx?_`KW?M^}u{wW@Gx?_`KW@m_|u{wW@Gz}upA~@m\?_`KW@m^}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM04308

>  <Molecule Name 2>
BTM04308

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-10(4-2-9)37-19-16(25)15(24)17(26)20(18(19)27)38-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VRPSFIPNBIPVRD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.4424

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04308

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H

>  <Precursor_InChIKey>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 5.1961 7.5 0.0 0
M  V30 21 C 4.3301 6.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 4.3301 7.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 3.4641 7.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@HndQFi`XRZPLPcDXBMLRsDNqLbbbfbRRttRRbtrrrbegDaPtDQEUAPSCUTuL@@@ !BbKvH@gx?_`BHo]^}bKvH@gx?upI~Oxb}bKwWoWx?b@KW@gx?bGvH_]^}bKwWoX`B_c?W@gx?bKwWo]^}upKW?Gx?_`CWoWx?upH

>  <Molecule Name>
BTM04309

>  <Molecule Name 2>
BTM04309

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-10(4-2-9)37-19-15(24)17(26)20(18(27)16(19)25)38-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DDPSKCCVTQGPKM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)OC2=CC=C(C=C2)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
4.4424

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04309

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=CC=C(C=C2)Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-3-6(4-2-5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H

>  <Precursor_InChIKey>
KVYODBMKQYVNEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 6.0621 -1.9999 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 O 6.9282 -4.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 8.6602 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIODbfikgo`\bbbTTVLRVaRbTTrbXxTLbrVNZBbHBBJjjijB`XP@ !B_hBH?M_|_hBHoWz@u?rH?G{_bOsW?Hb}_`CWoXc|u?sW?Gz@u{wW?M^}_k}W@m^}_h@w_W{_UpKW@h`}U{uWoP

>  <Molecule Name>
BTM04310

>  <Molecule Name 2>
BTM04310

>  <InChI>
InChI=1S/C21H20O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
XJPJEQMEMSRFMK-NAWGKQCDSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O12

>  <Major_Isotope_Mass>
464.095476

>  <ALogP>
0.2281

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04310

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 O 0.866 -1.9999 0.0 0
M  V30 23 O 0.0 1.4999 0.0 0
M  V30 24 C 1.732 1.5 0.0 0
M  V30 25 C 0.0 2.4999 0.0 0
M  V30 26 O 2.598 1.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 30 O 2.598 3.0 0.0 0
M  V30 31 O -1.732 2.4999 0.0 0
M  V30 32 O -0.866 3.9999 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIODjfikgo`\bbbTTVLRVfRfTTrbXxTLbrVNZBbHBBJjjijB`XP@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW@hb}_`CW_X`BupKW@gx@uwwW@m\BMwu~`M\BbOrw?M]}_hC~@Gx?upKW@`

>  <Molecule Name>
BTM04311

>  <Molecule Name 2>
BTM04311

>  <InChI>
InChI=1S/C21H20O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,12,16-19,21-24,26-28H,6H2,(H,29,30)/t12-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
SOMGNYPJXOLZKF-UVEPFSSFSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)OC4OC(C(O)C(O)C4O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O12

>  <Major_Isotope_Mass>
464.095476

>  <ALogP>
0.2281

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04311

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 O 7.7942 0.9999 0.0 0
M  V30 26 C 6.9282 2.4999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O 7.7942 2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 21 26
M  V30 36 1 24 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NI@hfackgo`TfYYg^VWYn}ecaPpj[kYhJHbBhJhjfhJAa@@ !B_`BH?M_|_`BHoWx@upJH@gx?b@KW@hb}bKu~@M]}bOpH?G{_u?sW?Hb}uwwp_Wx@uwvH?G{_oc?W@gx@bKvHoP

>  <Molecule Name>
BTM04312

>  <Molecule Name 2>
BTM04312

>  <InChI>
InChI=1S/C21H20O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,12,16-19,21-24,26-28H,6H2,(H,29,30)/t12-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
DHUPROLLYIXLBN-UVEPFSSFSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)OC4OC(C(O)C(O)C4O)C(O)=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O12

>  <Major_Isotope_Mass>
464.095476

>  <ALogP>
0.2281

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04312

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0 CFG=2
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 1.732 -6.5 0.0 0
M  V30 21 C 3.4641 -6.4999 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 O 3.4641 -7.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 21
M  V30 36 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIOLjnikgo`\bbbTTVLRRTtrTtrbXxTLbJVNZBbHBBbjjijB`XP@ !B_`BH?M_|_`BHoWx@upJH@gx?b@KW@hb}_`CW_Xc|u?sW?Hb}_`CW_Pc|_m?W@hb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM04313

>  <Molecule Name 2>
BTM04313

>  <InChI>
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
YSORAXGDTRAEMV-NAWGKQCDSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)OC4OC(C(O)C(O)C4O)C(O)=O)O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O12

>  <Major_Isotope_Mass>
464.095476

>  <ALogP>
0.2281

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04313

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0 CFG=1
M  V30 14 O -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 16 C -2.598 -6.7499 0.0 0
M  V30 17 C 0.0 -6.75 0.0 0
M  V30 18 C -1.299 -7.4999 0.0 0
M  V30 19 C -3.8971 -7.4999 0.0 0
M  V30 20 O 1.299 -7.5 0.0 0
M  V30 21 C -1.299 -8.9999 0.0 0
M  V30 22 C -3.8971 -8.9999 0.0 0
M  V30 23 O 0.0 -9.75 0.0 0
M  V30 24 C -2.598 -9.7499 0.0 0
M  V30 25 O -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 13 11 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 11 12
M  V30 26 1 17 18
M  V30 27 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AJ@HHpPUlmF@HrRPzJKKQIQIZIV`qkuZ``JjABHbAh@ !BeR}_Ehb}_`A~O}]}bKwW@gx?_c~HoXb}b@I~Oxb}bKu~Oxc|_c~HoXb}_c~H?H`B

>  <Molecule Name>
BTM04314

>  <Molecule Name 2>
BTM04314

>  <InChI>
InChI=1S/C15H12O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-5,12,16-18H,6H2,(H,20,21,22)/t12-/m0/s1

>  <InChiKey>
KNRQIHKYJVNZKE-LBPRGKRZSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12O9S

>  <Major_Isotope_Mass>
368.020203

>  <ALogP>
1.6375

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04314

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=2
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 7 8
M  V30 23 1 11 13
M  V30 24 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffc@p@@\eyM\bbbTTVLRVfSNJMGKPTQ@PQTDFH@ !B_`BH@m\B_`BHoWx@upJH@gx?bOsW@hb}_`CW_Xc|u?sW?Gx@uwwW?M_|

>  <Molecule Name>
BTM04315

>  <Molecule Name 2>
BTM04315

>  <InChI>
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1

>  <InChiKey>
FTODBIPDTXRIGS-ZDUSSCGKSA-N

>  <SMILES>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)OC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14O6

>  <Major_Isotope_Mass>
302.079038

>  <ALogP>
2.2813

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04315

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_SMILE>
C1=CC(=C(C=C1[C@@H]2CC(C3=C(C=C(C=C3O2)O)O)=O)O)O

>  <Precursor_InChI>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

>  <Precursor_InChIKey>
SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
288.0633

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 -3.0 0.0 0
M  V30 2 C 2.598 -2.25 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 O 5.1961 -2.25 0.0 0
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 6.4952 -3.0 0.0 0
M  V30 8 O 2.598 -5.25 0.0 0
M  V30 9 C 5.1961 -5.25 0.0 0
M  V30 10 O 7.7942 -2.25 0.0 0
M  V30 11 C 6.4952 -4.5 0.0 0
M  V30 12 O 5.1961 -6.75 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 14 O 7.7942 -5.25 0.0 0
M  V30 15 C 6.4952 0.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 O 5.1961 -0.75 0.0 0
M  V30 18 N 6.4952 1.5 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 10.5932 0.0 0.0 0
M  V30 21 C 9.8432 -1.299 0.0 0
M  V30 22 C 7.7942 2.25 0.0 0
M  V30 23 O 10.3923 2.25 0.0 0
M  V30 24 C 7.7942 3.75 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 O 10.3923 3.75 0.0 0
M  V30 27 O 9.0932 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@H`PSdmVBvZ|bfbTTrVfbdrNTDijjjjijjijAh@ !B_`CW@hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?WrfUDHa}u{u~Oxa}b@I~Op

>  <Molecule Name>
BTM04316

>  <Molecule Name 2>
BTM04316

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,5-17)11(12(23)16-4-3-6(18)19)27-14-9(22)7(20)8(21)10(26-14)13(24)25/h7-11,14,17,20-22H,3-5H2,1-2H3,(H,16,23)(H,18,19)(H,24,25)/t7?,8?,9?,10?,11-,14?/m0/s1

>  <InChiKey>
OILNOOAQSJLGCS-AYCBHATHSA-N

>  <SMILES>
C(CNC([C@@H](C(C)(CO)C)OC1OC(C(O)=O)C(C(C1O)O)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.6248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04316

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 17 C 9.8432 1.299 0.0 0
M  V30 18 C 8.3432 1.299 0.0 0
M  V30 19 O 7.7942 -2.25 0.0 0
M  V30 20 C 6.4952 0.0 0.0 0
M  V30 21 O 6.4952 1.5 0.0 0
M  V30 22 N 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 15
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=1
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@J`PSdmVRVZ|bfbTTrVtbefRTDijjjjjjZijGh@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@lb}l?at~Gy_R@I~PLb}R@KHoT`B_dCHoP

>  <Molecule Name>
BTM04317

>  <Molecule Name 2>
BTM04317

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,11(22)12(23)16-4-3-6(17)18)5-26-14-9(21)7(19)8(20)10(27-14)13(24)25/h7-11,14,19-22H,3-5H2,1-2H3,(H,16,23)(H,17,18)(H,24,25)/t7?,8?,9?,10?,11-,14?/m0/s1

>  <InChiKey>
VLWARNHICYTNFB-AYCBHATHSA-N

>  <SMILES>
C(CNC([C@@H](C(C)(COC1OC(C(O)=O)C(C(C1O)O)O)C)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.6248

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04317

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 -0.75 0.0 0
M  V30 2 C 16.8875 0.0 0.0 0
M  V30 3 O 16.8875 1.5 0.0 0
M  V30 4 C 15.5884 -0.75 0.0 0
M  V30 5 O 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 -2.25 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 O 16.8875 -3.0 0.0 0
M  V30 9 C 14.2894 -3.0 0.0 0
M  V30 10 O 11.6913 0.0 0.0 0
M  V30 11 C 12.9904 -2.25 0.0 0
M  V30 12 O 14.2894 -4.5 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 11.6913 -3.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0
M  V30 18 N 6.4952 0.0 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0 CFG=2
M  V30 22 O 3.8971 1.5 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 1.848 -2.049 0.0 0
M  V30 26 C 3.348 -2.049 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 21 19
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{ah@H`PSdmV]fj|bfbTTrVaRTttbDijjjjZijjjAT@ !BOwz}uwvH@hc__kwpo]]}bOrHwwx?_`A~_X`Bu?rH@G{|b@A~@m_|bKvH@G{|bAAUJU|@_`

>  <Molecule Name>
BTM04318

>  <Molecule Name 2>
BTM04318

>  <InChI>
InChI=1S/C15H25NO11/c1-15(2,5-17)11(22)12(23)16-4-3-6(18)26-14-9(21)7(19)8(20)10(27-14)13(24)25/h7-11,14,17,19-22H,3-5H2,1-2H3,(H,16,23)(H,24,25)/t7?,8?,9?,10?,11-,14?/m0/s1

>  <InChiKey>
JKGAYKRDCFJVJS-AYCBHATHSA-N

>  <SMILES>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25NO11

>  <Major_Isotope_Mass>
395.142761

>  <ALogP>
-2.7823

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04318

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9904 -0.75 0.0 0
M  V30 2 O 12.2404 -2.049 0.0 0
M  V30 3 O 13.7404 0.549 0.0 0
M  V30 4 O 11.6913 0.0 0.0 0
M  V30 5 O 14.2894 -1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 9 C 9.8432 1.299 0.0 0
M  V30 10 C 8.3432 1.299 0.0 0
M  V30 11 O 7.7942 -2.25 0.0 0
M  V30 12 C 6.4952 0.0 0.0 0
M  V30 13 O 6.4952 1.5 0.0 0
M  V30 14 N 5.1961 -0.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli`J@KPQ`bcQR@HrRPyRJVYIQZjjfjZGH@ !B|wbt^Ha}uwvH?Ha}bOrt^?M{_`BH_Wx?b@JH_Xc|bGvH?Gx?

>  <Molecule Name>
BTM04319

>  <Molecule Name 2>
BTM04319

>  <InChI>
InChI=1S/C9H17NO8S/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H,15,16,17)/t7-/m0/s1

>  <InChiKey>
GBLDVSYHYAXRON-ZETCQYMHSA-N

>  <SMILES>
C(CNC([C@@H](C(C)(COS(O)(=O)=O)C)O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO8S

>  <Major_Isotope_Mass>
299.067488

>  <ALogP>
-1.0289

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04319

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 9.8432 -1.7009 0.0 0
M  V30 3 O 8.3432 -4.299 0.0 0
M  V30 4 O 7.7942 -2.25 0.0 0
M  V30 5 O 10.3923 -3.75 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 O 5.1961 -0.75 0.0 0
M  V30 10 N 6.4952 1.5 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 9.8432 1.299 0.0 0
M  V30 13 C 8.3432 1.299 0.0 0
M  V30 14 C 5.1961 2.25 0.0 0
M  V30 15 O 11.6913 0.0 0.0 0
M  V30 16 C 5.1961 3.75 0.0 0
M  V30 17 C 3.8971 4.5 0.0 0
M  V30 18 O 2.598 3.75 0.0 0
M  V30 19 O 3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fli`J@IPQ``gQR@HrRPzJJSHyQZjZjjZEH@ !BraA@J]\B_c}~@M_|bOq~@M]}bGws^KQxu?rH?M]}u?q~@M]}

>  <Molecule Name>
BTM04320

>  <Molecule Name 2>
BTM04320

>  <InChI>
InChI=1S/C9H17NO8S/c1-9(2,5-11)7(18-19(15,16)17)8(14)10-4-3-6(12)13/h7,11H,3-5H2,1-2H3,(H,10,14)(H,12,13)(H,15,16,17)/t7-/m0/s1

>  <InChiKey>
KSRLGGKPHLSBJH-ZETCQYMHSA-N

>  <SMILES>
C(CNC([C@@H](C(C)(CO)C)OS(O)(=O)=O)=O)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H17NO8S

>  <Major_Isotope_Mass>
299.067488

>  <ALogP>
-1.0289

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04320

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -2.25 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 N 9.0932 0.0 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0 CFG=2
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 O 11.6913 1.5 0.0 0
M  V30 7 C 12.9904 -0.75 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 C 12.2404 -2.049 0.0 0
M  V30 11 C 13.7404 -2.049 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 O 15.5884 -0.75 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 N 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fliPp@DNAPuhirJIQZQHpiQjjjijZFD@ !B_`BH@m\BbGu~@M]}b@KW@kQ{|wnH_]]}_c~H?Ha}bOq~@Ha}

>  <Molecule Name>
BTM04321

>  <Molecule Name 2>
BTM04321

>  <InChI>
InChI=1S/C11H20N2O6/c1-11(2,6-14)9(18)10(19)12-4-3-7(15)13-5-8(16)17/h9,14,18H,3-6H2,1-2H3,(H,12,19)(H,13,15)(H,16,17)/t9-/m0/s1

>  <InChiKey>
KMGMZMXXXUCLNC-VIFPVBQESA-N

>  <SMILES>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20N2O6

>  <Major_Isotope_Mass>
276.132136

>  <ALogP>
-1.8167

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04321

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_SMILE>
C(CNC([C@@H](C(C)(CO)C)O)=O)C(=O)O

>  <Precursor_InChI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

>  <Precursor_InChIKey>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

>  <Precursor_Major_Isotope_Mass>
219.1106

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.5 0.0 0
M  V30 2 C 4.3301 -2.9999 0.0 0
M  V30 3 C 5.1961 -3.4999 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 6.0621 -2.9999 0.0 0
M  V30 6 C 5.1961 -4.4999 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 O 6.0621 -1.9999 0.0 0
M  V30 10 C 6.9282 -3.4999 0.0 0
M  V30 11 O 4.3301 -4.9999 0.0 0
M  V30 12 C 6.0621 -4.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 -1.9999 0.0 0
M  V30 15 C 6.9282 -4.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 O 7.7942 -4.9999 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 9
M  V30 33 1 12 15
M  V30 34 1 17 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@AEHljackgolbbbbbbaJRJTRbfTW@fc`RTvsPSD@AEUUTuA@@@ !B_dAH?E_|_dAHOU\}_dAW?Dc|_e}H@e\Boa}HOY^]MpMH?HE?uuvW_C_]odBW_DbBu{qWw[y@odC~Wy]|epH

>  <Molecule Name>
BTM04322

>  <Molecule Name 2>
BTM04322

>  <InChI>
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

>  <InChiKey>
NHEBJNCJBWUPCK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2O)O)OC=C1C=3C=CC(=CC3)OC4C(C(O)C(C(O4)C(O)=O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
0.8969

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04322

>  <Aromatic OH-glucuronidation>
4'-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0182

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C=C2O)O)OC=C1C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

>  <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 5.1961 -3.4999 0.0 0
M  V30 8 C 3.4641 -3.4999 0.0 0
M  V30 9 O 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -1.4999 0.0 0
M  V30 11 O 4.3301 0.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 5.1961 -4.4999 0.0 0
M  V30 14 C 6.0621 -2.9999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 6.0621 -4.9999 0.0 0
M  V30 17 C 6.9282 -3.4999 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 6.9282 -4.4999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O 7.7942 -4.9999 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 9
M  V30 33 1 12 15
M  V30 34 1 17 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@AEHbjackgolbbbbbbaJRrTrbfTW@fc`RTvsPSD@AEUUTuA@@@ !B_dAH?E_|_dAHOU\}_dAW?Dc|_e}H@e\Boa}HOY^]MpMH?HE?RCwWWX`B_e}HwU\}BCuH?Gy_oe}~PDc]RMt

>  <Molecule Name>
BTM04323

>  <Molecule Name 2>
BTM04323

>  <InChI>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)

>  <InChiKey>
JIVINIISUDEORF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2O)OC3C(C(O)C(C(O3)C(O)=O)O)O)OC=C1C=4C=CC(=CC4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
0.8969

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04323

>  <Aromatic OH-glucuronidation>
7-O-Glucuronidation of isoflavone

>  <Reaction>
BTMR0183

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C=C2O)O)OC=C1C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

>  <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 O -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 O -3.4641 -3.4999 0.0 0
M  V30 18 C -4.3301 -2.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -5.1961 -3.4999 0.0 0
M  V30 21 O -5.1961 -0.4999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 O -6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 17 18
M  V30 26 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@J@HHpQpR}@DYIH]DeeEEieDYJCFkUj@BehBBH@@ !Bt?atQJb}euwHPmx@JCvhpda|JCth@b`}_bA~Gr`BJ@I~HB`}J@I~Gr`BJCth@`

>  <Molecule Name>
BTM04324

>  <Molecule Name 2>
BTM04324

>  <InChI>
InChI=1S/C15H10O8S/c16-9-5-12(17)14-13(6-9)22-7-11(15(14)18)8-1-3-10(4-2-8)23-24(19,20)21/h1-7,16-17H,(H,19,20,21)

>  <InChiKey>
KIWWRRLFZKBEAL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2O)O)OC=C1C=3C=CC(=CC3)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O8S

>  <Major_Isotope_Mass>
350.009638

>  <ALogP>
2.3063

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04324

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(C=C2O)O)OC=C1C=3C=CC(=CC3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H

>  <Precursor_InChIKey>
TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.7224 -2.9999 0.0 0
M  V30 2 C 14.7224 -1.9999 0.0 0
M  V30 3 O 13.8564 -1.4999 0.0 0
M  V30 4 C 15.5884 -1.4999 0.0 0
M  V30 5 O 15.5884 -0.4999 0.0 0
M  V30 6 C 16.4544 -2.0 0.0 0
M  V30 7 C 16.4544 0.0 0.0 0
M  V30 8 O 16.4544 -2.9999 0.0 0
M  V30 9 C 17.3205 -1.5 0.0 0
M  V30 10 O 16.4544 0.9999 0.0 0
M  V30 11 C 17.3205 -0.5 0.0 0
M  V30 12 O 18.1865 -2.0 0.0 0
M  V30 13 C 15.5884 1.4999 0.0 0
M  V30 14 O 18.1865 0.0 0.0 0
M  V30 15 O 15.5884 2.4999 0.0 0
M  V30 16 C 14.7224 0.9999 0.0 0
M  V30 17 C 14.7224 0.0 0.0 0
M  V30 18 C 13.8564 -0.5 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 12.1243 -0.4999 0.0 0
M  V30 21 C 12.1243 -1.5 0.0 0
M  V30 22 C 12.9903 -2.0 0.0 0
M  V30 23 C 12.9903 -3.0 0.0 0
M  V30 24 C 12.1243 -3.4999 0.0 0
M  V30 25 C 12.1243 -4.5 0.0 0
M  V30 26 C 11.2583 -4.9999 0.0 0
M  V30 27 C 10.3923 -4.4999 0.0 0
M  V30 28 C 9.5262 -5.0 0.0 0
M  V30 29 C 8.6602 -4.5 0.0 0
M  V30 30 C 8.6602 -3.4999 0.0 0
M  V30 31 C 7.7942 -3.0 0.0 0
M  V30 32 C 7.7942 -1.9999 0.0 0
M  V30 33 C 8.6602 -1.4999 0.0 0
M  V30 34 C 8.6602 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTPA@@@DBNIMKGLbfbTTrVaRRRRRRRRPbcUUUTuSSSSUT@PduHsl` !B_c~Ho]]}upI~w{]}bKwW_]_|_m}~Owx@uwvH@m_|_`CW?Gx@u?sWo]_|u{u~Oxa}_c?WoWx?u{wW?M^}u?sWo]_|

>  <Molecule Name>
BTM04325

>  <Molecule Name 2>
BTM04325

>  <InChI>
InChI=1S/C26H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h6-7,9-10,12-13,15-16,21-24,26,28-30H,2-5,8,11,14,17-19H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-

>  <InChiKey>
VWVMDERVVBLEDD-DOFZRALJSA-N

>  <SMILES>
C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H40O8

>  <Major_Isotope_Mass>
480.272318

>  <ALogP>
-0.5383

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04325

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZXBAPSDXZZRGB-DOFZRALJSA-N

>  <Precursor_SMILE>
C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

>  <Precursor_InChIKey>
YZXBAPSDXZZRGB-DOFZRALJSA-N

>  <Precursor_Major_Isotope_Mass>
304.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -4.5 0.0 0
M  V30 2 C 10.3923 -3.5 0.0 0
M  V30 3 O 9.5262 -3.0 0.0 0
M  V30 4 C 11.2583 -3.0 0.0 0
M  V30 5 N 11.2583 -2.0 0.0 0
M  V30 6 C 12.1243 -1.5 0.0 0
M  V30 7 O 12.9903 -2.0 0.0 0
M  V30 8 C 12.1243 -0.5 0.0 0
M  V30 9 C 12.9903 0.0 0.0 0
M  V30 10 C 12.9903 0.9999 0.0 0
M  V30 11 C 12.1243 1.4999 0.0 0
M  V30 12 C 11.2583 1.0 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 10.3923 -0.5 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 9.5262 1.0 0.0 0
M  V30 17 C 8.6602 1.5 0.0 0
M  V30 18 C 8.6602 2.5 0.0 0
M  V30 19 C 9.5262 2.9999 0.0 0
M  V30 20 C 9.5262 4.0 0.0 0
M  V30 21 C 10.3923 4.5 0.0 0
M  V30 22 C 11.2583 3.9999 0.0 0
M  V30 23 C 12.1243 4.4999 0.0 0
M  V30 24 C 12.9903 3.9999 0.0 0
M  V30 25 C 12.9903 2.9999 0.0 0
M  V30 26 C 13.8564 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesa`@B@PqIm[UUUUUUjfjZZZZj@QSYByP !Bo]\?_`KW@GxBu{wW@GxBupA~@m\@_`JH@GxBbKvHOwz}b@JHoX`Bb@A~@h`@_`JH@Gx

>  <Molecule Name>
BTM04326

>  <Molecule Name 2>
BTM04326

>  <InChI>
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-

>  <InChiKey>
YLEARPUNMCCKMP-DOFZRALJSA-N

>  <SMILES>
C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H35NO3

>  <Major_Isotope_Mass>
361.261694

>  <ALogP>
0.4273

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04326

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZXBAPSDXZZRGB-DOFZRALJSA-N

>  <Precursor_SMILE>
C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-

>  <Precursor_InChIKey>
YZXBAPSDXZZRGB-DOFZRALJSA-N

>  <Precursor_Major_Isotope_Mass>
304.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 11.2583 5.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH`bHXbA@crHFbLbbbffVbTRfrbTqRTTlxdbJ`bHhJBbZZjZf@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upJH_]^}_`BH@gx?upKW?Hb}_`A~@H`Bu?rH?M_|_`BHoWx@b@JH@ha}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04327

>  <Molecule Name 2>
BTM04327

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(12(24)5-9)11-6-15(19(26)20(27)18(11)25)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VKNPPJCGZBYYKQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04327

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 6.9282 8.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH`bHXBMHcrHFbLbbbfbRftRfrbTqRTTlxdbJ`bHhJBbZZjZf@@@ !B_`CW?Hc|u{u~@Hb}_`CW?Hc|bOrH?M^}_`BHoWx?u?sW@hc|_c}~@Hb}u{vHo]\B_c~H@gx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04328

>  <Molecule Name 2>
BTM04328

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(12(24)5-9)11-6-13(25)20(19(27)18(11)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OCFLRKBXRFUQGY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04328

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 Cl 16.8874 8.9999 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@KLhTno`\RPH``HXbIH`jHnbLbbbbTNTTRbbTvJRTtlxTZV`bJJhIhFbjZf@@@ !Bu{u~O}_|bGwWoWx@u{vH?Gx?u?rH_]^}bOq~Owx?u?rH_]^}bGvHo]]}uwu~Ox`B_c?W?Ha}bGwWoXc|bOq~Owx@bGu~Oxc|

>  <Molecule Name>
BTM04329

>  <Molecule Name 2>
BTM04329

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(12(24)5-9)11-6-13(25)19(27)20(18(11)26)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FVTSZKUFJZWNJQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04329

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 6.0621 -2.0 0.0 0
M  V30 28 Cl 11.2583 0.9999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OFhZao`\RPH`bHXBAHbJHvbLbbbfbQTTTRTvfVVTTlxdrz`bHjBhIajjZf@@@ !Bb@JH_Wx@_c~H@m_|bOrH_Wx@u{u~@M\Bu?rH@m^}_`CWoWx@_`CW@h`Bu?rH@gx@u{u~@Gx@u?sW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04330

>  <Molecule Name 2>
BTM04330

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(12(24)5-9)11-6-13(25)18(26)19(27)20(11)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
CPCDAHFTEPUZEY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04330

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbrHbBLbbbffLTVrRbTTvRTTlxd|B`bH``JjfZjZf@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWo]^}_c?W_]\BuwwW?Gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}_|

>  <Molecule Name>
BTM04331

>  <Molecule Name 2>
BTM04331

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-12-5-9(1-2-10(12)11-6-13(24)19(26)20(27)18(11)25)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DBCRPMFZENMBPG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04331

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 6.75 0.0 0
M  V30 2 C 14.2894 6.0 0.0 0
M  V30 3 C 12.9903 6.75 0.0 0
M  V30 4 C 14.2894 4.4999 0.0 0
M  V30 5 Cl 12.9903 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 15.5884 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 10.3923 6.75 0.0 0
M  V30 10 C 11.6913 4.5 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 C 14.2894 1.5 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 14.2894 0.0 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 12.9903 -0.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 12.9903 -2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 6.4951 1.5 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 5.1961 2.25 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 5.1961 3.75 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbpHrbLbbbffLTRVRfTTvRTTlxd|b`bH``bjfZjZf@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@_`BH?M_|bKu~@Gx@b@KW@hb}_`BH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04332

>  <Molecule Name 2>
BTM04332

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-10(11-6-12(24)19(26)20(27)18(11)25)15(5-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JEVQDERJULDFQN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04332

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 C 11.6913 4.5 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 C 15.5884 2.2499 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 Cl 16.8874 1.4999 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.7499 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 11.6913 0.0 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 11.6913 1.4999 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 12.9903 -2.25 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 11.6913 -3.0 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 10.3923 -2.25 0.0 0
M  V30 36 C 11.6913 -4.5 0.0 0
M  V30 37 O 12.9903 -5.25 0.0 0
M  V30 38 O 10.3923 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHaRHtbK@crHRbLhcHhheDeEKDlcDhildhiXqHxEA@qUUUUSMUMSB@@@ !Bb@JH_Wx@_c~H@h`Bu{vHoWx@_`CW?Gx?bOq~O}^}bGvH_Xa}_c~H@ha}_`BH?M_|b@I~@Ha}_`BH?H`BbGvH_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM04333

>  <Molecule Name 2>
BTM04333

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-1-2-9(10(24)5-8)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12,17,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YQFDRRXLFPAPPJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.9539

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04333

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-6(8(14)3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <Precursor_InChIKey>
CKLLRBPBZLTGDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.8699 3.4876 0.0 0
M  V30 2 C 9.9189 3.7966 0.0 0
M  V30 3 C 9.6098 4.7477 0.0 0
M  V30 4 C 9.1098 3.2088 0.0 0 CFG=1
M  V30 5 Cl 10.1976 5.5567 0.0 0
M  V30 6 C 8.6098 4.7477 0.0 0 CFG=1
M  V30 7 Cl 9.4604 2.2723 0.0 0
M  V30 8 C 8.3008 3.7966 0.0 0
M  V30 9 C 7.8447 2.9627 0.0 0 CFG=1
M  V30 10 Cl 8.343 5.7114 0.0 0
M  V30 11 C 7.4416 4.2032 0.0 0 CFG=2
M  V30 12 Cl 7.1993 3.8868 0.0 0
M  V30 13 Cl 7.4627 3.0762 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.4282 4.0388 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.1191 3.0877 0.0 0 CFG=2
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 5.1681 2.7787 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 17 14
M  V30 17 1 16 18
M  V30 18 1 17 19 CFG=1
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 9 11
M  V30 39 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 4 6 9 11 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\FA@Bah^io`\RPH`bHXbIHcRHLbO@aJHrJJJSSQXsIZIQSYIQRrc`QQpJZjjjjjjYjijZjcBTPRJHI@@ !B\}U~VwNJ]MUsuWyDIWmsuWy[\xjs_vlfZtYkVUgdsQL[uem~V^P[uhJ\V^PdbUgd`ip[uhJ\V^QYyAoVF}ZBgMwCV^RBgAoV

>  <Molecule Name>
BTM04334

>  <Molecule Name 2>
BTM04334

>  <InChI>
InChI=1S/C20H22Cl7N3O6S/c21-7-3-6-12(19(25)15(23)14(22)18(6,24)20(19,26)27)13(7)37-5-9(16(34)29-4-11(32)33)30-10(31)2-1-8(28)17(35)36/h6-9,12-13H,1-5,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t6-,7-,8?,9?,12-,13?,18-,19+/m0/s1

>  <InChiKey>
XLJPIZAAXJXWBD-OKKNNWBJSA-N

>  <SMILES>
[C@@H]1(C[C@H]2[C@@H](C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Cl7N3O6S

>  <Major_Isotope_Mass>
676.9049

>  <ALogP>
0.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04334

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIWJNBZANLAXMG-KMMBHOGFSA-N

>  <Precursor_SMILE>
[C@@H]1(C[C@H]2[C@@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1

>  <Precursor_InChIKey>
BIWJNBZANLAXMG-KMMBHOGFSA-N

>  <Precursor_Major_Isotope_Mass>
405.7977

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8147 -1.7024 0.0 0
M  V30 2 C 4.8147 -1.7024 0.0 0
M  V30 3 N 4.3147 -0.8364 0.0 0
M  V30 4 C 4.3147 -2.5684 0.0 0
M  V30 5 C 3.3147 -0.8364 0.0 0
M  V30 6 C 4.8147 -3.4344 0.0 0
M  V30 7 C 3.3147 -2.5684 0.0 0
M  V30 8 N 2.6455 -0.0932 0.0 0
M  V30 9 C 2.8147 -1.7024 0.0 0
M  V30 10 C 4.3147 -4.3005 0.0 0
M  V30 11 C 5.8147 -3.4344 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 N 1.8365 -1.4945 0.0 0
M  V30 14 C 4.8147 -5.1665 0.0 0
M  V30 15 C 6.3147 -4.3005 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 1.0934 -2.1636 0.0 0
M  V30 18 C 5.8147 -5.1665 0.0 0
M  V30 19 C 0.866 0.9999 0.0 0
M  V30 20 O 0.0 1.4999 0.0 0
M  V30 21 C 1.732 1.5 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 O 2.598 1.0 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 C -0.866 2.9999 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 O 2.598 3.0 0.0 0
M  V30 28 O -1.732 2.4999 0.0 0
M  V30 29 O -0.866 3.9999 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 9
M  V30 31 1 12 13
M  V30 32 1 15 18
M  V30 33 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghRN@@DNCO@LfemcklbbTTTrRRVLRbfTS@facdWTsUL`pTUUUMTP@@ !Bu{wW@gx?u{vHo]^}[~i~Owx?bOscqv~ebKvHoS}~iV~H?KvH@h`?_kvHo]^}bOrHOwx?_`A~oXb}b@

>  <Molecule Name>
BTM04335

>  <Molecule Name 2>
BTM04335

>  <InChI>
InChI=1S/C19H20N4O7/c1-23-10-7-9(8-5-3-2-4-6-8)16(27)20-15(10)21-19(23)22-17-13(26)11(24)12(25)14(30-17)18(28)29/h2-7,11-14,17,24-26H,1H3,(H,28,29)(H2,20,21,22,27)

>  <InChiKey>
QZFHFYXVTNLQEN-UHFFFAOYSA-N

>  <SMILES>
O=C1NC=2N=C(N(C2C=C1C3=CC=CC=C3)C)NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20N4O7

>  <Major_Isotope_Mass>
416.133199

>  <ALogP>
0.519

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04335

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VFOYOLOUKGRSJB-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC=2N=C(N(C2C=C1C3=CC=CC=C3)C)N

>  <Precursor_InChI>
InChI=1S/C13H12N4O/c1-17-10-7-9(8-5-3-2-4-6-8)12(18)15-11(10)16-13(17)14/h2-7H,1H3,(H3,14,15,16,18)

>  <Precursor_InChIKey>
VFOYOLOUKGRSJB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.1011

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHcrHbBLbbbffLRTQRbTTvRTTlxd\B`bH`BJjfZjZf@@@ !B@m^}upA~Ow{|upJH?M^}upA~@G{|upJH@Gx@_`KW@h`Bb@A~?H`@_kvH@h`?_`JHoX`@_kvH@h`Bb@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM04336

>  <Molecule Name 2>
BTM04336

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(12-6-13(24)19(26)20(27)18(12)25)4-11(5-10)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BNVVTQREDQEKPI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04336

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 11.2583 3.9999 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 Cl 9.5262 6.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Hah^io`\RPH`bHXbA@cJHjbLbbbffVbRTTRTlvRTTlxdBJ`bHhHJbfZjZf@@@ !B@m^}upA~Ow{|upJH?M^}upA~@Gx?_osW@hb}upA~@Gx?_`KW@m\Bb@JHo]\@_kwW@m\?_`KWo]^}us}~OwxBu{vHo]\Bus}~

>  <Molecule Name>
BTM04337

>  <Molecule Name 2>
BTM04337

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)12-6-15(19(26)20(27)18(12)25)37-8-14(21(34)29-7-17(32)33)30-16(31)2-1-13(28)22(35)36/h3-6,13-14H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BFNVLNACCBQAKM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04337

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 8.6602 7.4999 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 Cl 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Hah^io`\RPH`bHXBMHcJHjbLbbbfbRfrTTRTlvRTTlxdBJ`bHhHJbfZjZf@@@ !B_`CW?H`Bu{u~@Hb}_`CW?Hc|b@JH?Gx@u{vHo]_|u?rH@gx?_`CWo]^}bKwWoXb}_c~H@gx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04338

>  <Molecule Name 2>
BTM04338

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)12-6-13(25)20(19(27)18(12)26)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LXIZPKIMAYRXPY-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04338

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 Cl 16.8874 5.9999 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 Cl 14.2894 10.5 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@KLhTfo`\RPH``HXbIHbZHvbLbbbbTNTTRbRfTVUTTlxTjV`bJJhI`ZbjZf@@@ !BbOq~@Hb}u?rH@gx?b@KWoWx@bKwW?Hc|u{u~@Hb}_`CW?H`Bu?rH@h`B_`CWoWx@bGu~@Gx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04339

>  <Molecule Name 2>
BTM04339

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)12-6-13(25)19(27)20(18(12)26)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VTTQMICZUUWRQM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04339

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -0.4999 0.0 0
M  V30 18 C 10.3923 2.4999 0.0 0
M  V30 19 C 9.5262 0.9999 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 O 5.1961 -1.4999 0.0 0
M  V30 22 N 4.3301 0.0 0.0 0
M  V30 23 Cl 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 Cl 9.5262 0.0 0.0 0
M  V30 26 O 7.7942 0.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 8.6602 -1.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 -2.0 0.0 0
M  V30 32 O 1.732 -0.4999 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 10.3923 -1.5 0.0 0
M  V30 35 C 9.5262 -3.0 0.0 0
M  V30 36 O 8.6602 -3.5 0.0 0
M  V30 37 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OJhRio`\RPH`bHXBAHajHFbLbbbfbQTTRRbbTsRTTlxdRz`bHjB`fbZjZf@@@ !Bu{wW@gx?_`CW_Xb}uwwW@gx?b@I~Oxb}uwvHoX`B_c}~Owx?bKwWoXb}u{vHoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04340

>  <Molecule Name 2>
BTM04340

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-9(4-11(24)5-10)12-6-13(25)18(26)19(27)20(12)37-8-15(21(34)29-7-17(32)33)30-16(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XECWUXDICLJCMP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC(=CC(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04340

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 C 5.1961 2.5 0.0 0
M  V30 7 Cl 2.598 2.9999 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 Cl 5.1961 4.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 Cl 8.6602 4.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 4.3301 -2.9999 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 3.4641 -3.4999 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 2.598 -2.9999 0.0 0
M  V30 36 C 3.4641 -4.4999 0.0 0
M  V30 37 O 4.3301 -5.0 0.0 0
M  V30 38 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHtbK@crHRbLhcHhdhcEEMDlcDhildhiYQpxE@DSUUUUSMUMSB@@@ !Bb@JHoWx@bOrH?Hb}_`A~@Hc|u?rHoWx@u{u~@H`BupKW?M_|_`CWo]_|_c?WoXb}u{u~O}_|_c?Wo]^}u?sW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04341

>  <Molecule Name 2>
BTM04341

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-3-8(4-10(24)5-9)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)2-1-11(29)22(36)37/h3-5,11-12,17,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DENZBZCJSRMSBC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.8265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04341

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=C(C(=C1)Cl)Cl)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-1-5(2-7(14)3-6)8-4-9(15)11(17)12(18)10(8)16/h1-4H

>  <Precursor_InChIKey>
YZKLGRAIIIGOHB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.6907 2.2647 0.0 0
M  V30 2 C 15.6907 3.7746 0.0 0
M  V30 3 C 14.3831 4.5295 0.0 0
M  V30 4 C 16.9982 4.5295 0.0 0
M  V30 5 O 13.0756 3.7746 0.0 0
M  V30 6 C 14.3831 6.0393 0.0 0
M  V30 7 Br 18.3058 3.7746 0.0 0
M  V30 8 C 16.9982 6.0393 0.0 0
M  V30 9 C 11.768 4.5295 0.0 0
M  V30 10 Br 13.4337 6.9136 0.0 0
M  V30 11 C 15.6907 6.7942 0.0 0
M  V30 12 C 11.768 6.0393 0.0 0
M  V30 13 C 10.4604 3.7746 0.0 0
M  V30 14 Br 15.6907 8.3041 0.0 0
M  V30 15 Br 12.8965 6.7346 0.0 0
M  V30 16 C 10.4604 6.7942 0.0 0
M  V30 17 S 10.4604 2.2647 0.0 0
M  V30 18 C 9.1529 4.5295 0.0 0
M  V30 19 Br 10.4604 8.3041 0.0 0
M  V30 20 C 9.1529 6.0393 0.0 0
M  V30 21 C 9.1529 1.5098 0.0 0
M  V30 22 Br 7.8453 3.7746 0.0 0
M  V30 23 C 9.1529 0.0 0.0 0
M  V30 24 N 7.8453 -0.7549 0.0 0
M  V30 25 C 10.4604 -0.7549 0.0 0
M  V30 26 C 6.5378 0.0 0.0 0
M  V30 27 O 10.4604 -2.2647 0.0 0
M  V30 28 N 11.768 0.0 0.0 0
M  V30 29 O 6.5378 1.5098 0.0 0
M  V30 30 C 5.2302 -0.7549 0.0 0
M  V30 31 C 13.0756 -0.7549 0.0 0
M  V30 32 C 3.9226 0.0 0.0 0
M  V30 33 C 14.3831 0.0 0.0 0
M  V30 34 C 2.6151 -0.7549 0.0 0
M  V30 35 O 15.6907 -0.7549 0.0 0
M  V30 36 O 14.3831 1.5098 0.0 0
M  V30 37 N 2.6151 -2.2647 0.0 0
M  V30 38 C 1.3075 0.0 0.0 0
M  V30 39 O 1.3075 1.5098 0.0 0
M  V30 40 O 0.0 -0.7549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 11
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbREcd\V^PLQcDdqKLQsDBBDlRkDrJJJIPsJJFIGQJJ[IJJV\JQYPQE@TQEUSMUMS@@@@ !BT}U~ZuNJ@FMSuWydT}U~ZwykTxiSuTsUT}USbgykSHi~ZuOUSMULuTsUSHiLuWyd_fmSbdrJT}ULuTsU_fmLbdsU_fQLuTrJ_fmSuTsU

>  <Molecule Name>
BTM04342

>  <Molecule Name 2>
BTM04342

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)16(28)18(15(7)27)39-19-17(29)9(25)4-10(26)20(19)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WALAKBDHZIADOP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04342

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHNZLQAZTWRRDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)8(18)11(7(3)17)21-12-9(19)5(15)2-6(16)10(12)20/h1-2H

>  <Precursor_InChIKey>
AHNZLQAZTWRRDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 5.4999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 9.5262 6.9999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 7.7942 5.9999 0.0 0
M  V30 7 Br 10.3923 7.4999 0.0 0
M  V30 8 C 8.6602 7.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 Br 6.6782 5.4999 0.0 0
M  V30 11 C 7.7942 7.0 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Br 6.9282 7.5 0.0 0
M  V30 15 Br 7.0095 5.3184 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 Br 8.6602 2.4999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Br 5.1961 4.5 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 11
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbREcd\V^PLQcDdqKLQsDBqDlPhHrJJJIPsJJFXiQJJ[IJJV\JQYPQE@TQEUSMUMS@@@@ !B_bPsb`rJL}U~I@sU_bQ?KCNJCHi~ICOU_bPLbcNJ_alsbgxdL}TsuSNJL}Tsbgx[L}TLuSOU_alsbgx[L}TsuSNJLxi~FwxdL}U~FsNJ

>  <Molecule Name>
BTM04343

>  <Molecule Name 2>
BTM04343

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)16(27)19(15(7)26)39-20-17(28)9(25)4-12(18(20)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PLRGNVGZTVZWKR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(=CC(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04343

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AHNZLQAZTWRRDW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C(=CC(=C1Br)Br)Br)Br)OC2=C(C(=CC(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)8(18)11(7(3)17)21-12-9(19)5(15)2-6(16)10(12)20/h1-2H

>  <Precursor_InChIKey>
AHNZLQAZTWRRDW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 14.2894 5.9999 0.0 0
M  V30 16 C 12.9903 8.2499 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 C 15.5884 6.7499 0.0 0
M  V30 21 C 14.2894 8.9999 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 15.5884 8.2499 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 C 14.2894 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 O 15.5884 -0.75 0.0 0
M  V30 30 O 14.2894 1.5 0.0 0
M  V30 31 N 2.598 -2.25 0.0 0
M  V30 32 C 1.299 0.0 0.0 0
M  V30 33 O 1.299 1.5 0.0 0
M  V30 34 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 9
M  V30 35 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\\FL@CDghjck`XPH``HdbLbbbRRVbbTRTrJrbec@aPtDDUTDpMESTp@@@ !BupI~@M^}b@KW?M_|bKwWo]^}b@KW@hb}_`A~@M]}b@KW@h`Bu?sW@gx@bKu~@M]}b@JH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04344

>  <Molecule Name 2>
BTM04344

>  <InChI>
InChI=1S/C22H23Cl2N3O6S/c23-14-9-15(24)18(8-13(14)12-4-2-1-3-5-12)34-11-17(21(31)26-10-20(29)30)27-19(28)7-6-16(25)22(32)33/h1-5,8-9,16-17H,6-7,10-11,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
APTMTFXIOQTWAK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl2N3O6S

>  <Major_Isotope_Mass>
527.068462

>  <ALogP>
1.9874

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04344

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

>  <Precursor_InChIKey>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.9613

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 8.6602 4.4999 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 5.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 6.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 6.9282 7.4999 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 9
M  V30 35 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\\FL@GBglfck`XPH``HtbLbbbRRRbfRTVfJRbec@dUTDDUAPSCUSTp@@@ !B_c~Ho]^}b@I~Owx?bKwWo]^}bOq~O}_|_c~HoWx@u{wWoX`BupJH@gx?_`BHoWx@b@JH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04345

>  <Molecule Name 2>
BTM04345

>  <InChI>
InChI=1S/C22H23Cl2N3O6S/c23-14-9-18(15(24)8-13(14)12-4-2-1-3-5-12)34-11-17(21(31)26-10-20(29)30)27-19(28)7-6-16(25)22(32)33/h1-5,8-9,16-17H,6-7,10-11,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
OEATYERAARQYRY-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl2N3O6S

>  <Major_Isotope_Mass>
527.068462

>  <ALogP>
1.86

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04345

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

>  <Precursor_InChIKey>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.9613

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 5.1961 5.5 0.0 0
M  V30 6 C 4.3301 4.0 0.0 0
M  V30 7 C 5.1961 2.5 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 S 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 O 10.3923 -0.5 0.0 0
M  V30 30 O 9.5262 1.0 0.0 0
M  V30 31 N 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 8
M  V30 35 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\\FL@@jgbfck`XPH`bHDBLbbbrRTRRbrffrRbecGGbTDATDEDsUSTp@@@ !B_`BH?M\BbKu~@Gx@upKW@gx@u{vH?M_|u?q~@Gx@u{u~@M_|upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04346

>  <Molecule Name 2>
BTM04346

>  <InChI>
InChI=1S/C22H23Cl2N3O6S/c23-14-8-13(12-4-2-1-3-5-12)18(9-15(14)24)34-11-17(21(31)26-10-20(29)30)27-19(28)7-6-16(25)22(32)33/h1-5,8-9,16-17H,6-7,10-11,25H2,(H,26,31)(H,27,28)(H,29,30)(H,32,33)

>  <InChiKey>
WYRJPOPXTFIURD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23Cl2N3O6S

>  <Major_Isotope_Mass>
527.068462

>  <ALogP>
1.9874

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04346

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H

>  <Precursor_InChIKey>
VGVIKVCCUATMNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.9613

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 11.6913 1.4999 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 15.5884 2.2499 0.0 0
M  V30 20 Cl 16.8874 4.4999 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDBKHarHrbLbbbbbaRbQRaTTvRTTlxdBR`JHBhHjfZjZf@@@ !B@G{|bOsW@Gy}bGwW@G{|b@KW@h`?_`A~@Gx@_kvHoXc|bC}~Owx@_kvH?H`?_orHoX`@_kvH?Hc|b@A~@Gz}b@KW?Hb}b@A~

>  <Molecule Name>
BTM04347

>  <Molecule Name 2>
BTM04347

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-11(24)10(5-9)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RGTSCZNQCURIOK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04347

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 Cl 2.598 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@brHRbLbbbbbeTRrQbTTvRTTlxd|b`JHB`bjfZjZf@@@ !Bb@I~@Ha}bOsW?Gx?b@I~@Ha}_`CWoXc|b@KW?M_|bKwWo]^}b@JHoWx@b@KW@h`B_`BHoWx@bOrH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04348

>  <Molecule Name 2>
BTM04348

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-2-11(24)10(5-9)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XPYNZTQAWBHEIQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04348

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbrHbBLbbbbbeTQVRbTTvRTTlxd|B`JHB`JjfZjZf@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}u{vH_Xa}b@JH@hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04349

>  <Molecule Name 2>
BTM04349

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-2-1-9(5-10(11)18-19(26)12(24)6-13(25)20(18)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HXSVKKJGBVPJBR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04349

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 7.7942 3.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 4.0 0.0 0
M  V30 5 C 9.5262 3.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 Cl 6.9282 4.4999 0.0 0
M  V30 8 C 8.6602 4.5 0.0 0
M  V30 9 Cl 10.3923 2.5 0.0 0
M  V30 10 C 9.5262 4.0 0.0 0
M  V30 11 C 7.7942 0.9999 0.0 0
M  V30 12 C 9.5262 1.0 0.0 0
M  V30 13 Cl 10.3923 4.5 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 Cl 10.3923 -0.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 3.4641 -1.4999 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 2.598 -1.9999 0.0 0
M  V30 33 O 4.3301 -1.9999 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbpHRbLbbbbbeTVRQbTTvRTTlxd|b`JHB`bjfZjZf@@@ !BupKW_Wx@upI~Ox`BupKWoWx@uwvHo]\Bu?q~Owx?u{vHoXb}u?sWoWx@u?rH@m\B_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04350

>  <Molecule Name 2>
BTM04350

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-1-3-15(10(5-9)18-19(26)11(24)6-12(25)20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UDFPJNLNZQHSGA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04350

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 2.4999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 2.598 0.9999 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 3.4641 -0.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 O 6.0621 3.0 0.0 0
M  V30 17 O 4.3301 3.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 2.598 -2.0 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C 4.3301 4.0 0.0 0
M  V30 23 O 5.1961 -1.4999 0.0 0
M  V30 24 O 4.3301 -2.9999 0.0 0
M  V30 25 O 2.598 -3.0 0.0 0
M  V30 26 C 3.4641 4.4999 0.0 0
M  V30 27 C 2.598 3.9999 0.0 0
M  V30 28 C 3.4641 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 12 18
M  V30 29 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@h@@Hy[pRmzOHheEEDeEEimhmYjKlmPUATqUMUD@@ !B_e?HoU\}R@IW?Oy_o`CHOWy@U{uWoT`B_e~H?D`BUpI~wwy@rCuHOU^}UpIH@l`BUpIWoWy@

>  <Molecule Name>
BTM04351

>  <Molecule Name 2>
BTM04351

>  <InChI>
InChI=1S/C18H22O10/c1-8(2)7-26-16(24)9-5-3-4-6-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h3-6,8,11-14,18-21H,7H2,1-2H3,(H,22,23)

>  <InChiKey>
BXUWSCPFWYBWIO-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C=1C(C(=O)OCC(C)C)=CC=CC1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O10

>  <Major_Isotope_Mass>
398.121297

>  <ALogP>
-0.0116

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04351

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZJSUWQGFCHNFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=1C(C(=O)OCC(C)C)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

>  <Precursor_InChIKey>
RZJSUWQGFCHNFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.9999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 0.9999 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 3.4641 4.5 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 N 3.4641 -1.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 C 2.598 -2.9999 0.0 0
M  V30 19 O 3.4641 -3.5 0.0 0
M  V30 20 O 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 11 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbeaP@G@QYN\bbTRbTTSrboMPTELTp@@ !B_c?WoXa}u?rH?Gx?u{u~@Db}bKwW?Gx?u?rH?Gx?_`BH@ha}_`@

>  <Molecule Name>
BTM04352

>  <Molecule Name 2>
BTM04352

>  <InChI>
InChI=1S/C14H17NO5/c1-9(2)8-20-14(19)11-6-4-3-5-10(11)13(18)15-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,17)

>  <InChiKey>
MKLRINUPWNSABC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C=1C(C(=O)OCC(C)C)=CC=CC1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17NO5

>  <Major_Isotope_Mass>
279.110673

>  <ALogP>
0.954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04352

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZJSUWQGFCHNFS-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=1C(C(=O)OCC(C)C)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)

>  <Precursor_InChIKey>
RZJSUWQGFCHNFS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.0892

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 23.3826 2.9999 0.0 0
M  V30 2 C 22.5166 2.4999 0.0 0
M  V30 3 O 21.6506 2.9999 0.0 0
M  V30 4 C 22.5166 1.4999 0.0 0
M  V30 5 O 21.6506 0.9999 0.0 0
M  V30 6 C 23.3826 0.9999 0.0 0
M  V30 7 C 21.6506 0.0 0.0 0
M  V30 8 O 24.2487 1.4999 0.0 0
M  V30 9 C 23.3826 0.0 0.0 0
M  V30 10 O 20.7846 -0.5 0.0 0
M  V30 11 C 22.5166 -0.5 0.0 0
M  V30 12 O 24.2487 -0.5 0.0 0
M  V30 13 C 19.9185 0.0 0.0 0
M  V30 14 O 22.5166 -1.5 0.0 0
M  V30 15 O 19.9185 0.9999 0.0 0
M  V30 16 C 19.0525 -0.5 0.0 0
M  V30 17 C 18.1865 0.0 0.0 0
M  V30 18 C 17.3205 -0.5 0.0 0
M  V30 19 C 16.4544 0.0 0.0 0
M  V30 20 C 15.5884 -0.5 0.0 0
M  V30 21 C 14.7224 0.0 0.0 0
M  V30 22 C 13.8564 -0.5 0.0 0
M  V30 23 C 12.9903 0.0 0.0 0
M  V30 24 C 12.1243 -0.5 0.0 0
M  V30 25 C 11.2583 0.0 0.0 0
M  V30 26 C 10.3923 -0.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 7.7942 0.0 0.0 0
M  V30 30 C 6.9282 -0.5 0.0 0
M  V30 31 C 6.0621 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVPA@@@DBNIMKGLbfbTTrVaRRRRRRRRRRPbcUUUTuUUUUUUU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM04353

>  <Molecule Name 2>
BTM04353

>  <InChI>
InChI=1S/C30H56O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(31)37-30-27(34)25(32)26(33)28(38-30)29(35)36/h25-28,30,32-34H,2-23H2,1H3,(H,35,36)

>  <InChiKey>
DWIUZTOMJHVXCK-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H56O8

>  <Major_Isotope_Mass>
544.397519

>  <ALogP>
-8.0039

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04353

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.3654

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 35.074 0.0 0.0 0
M  V30 2 C 33.7749 -0.75 0.0 0
M  V30 3 O 33.7749 -2.2499 0.0 0
M  V30 4 C 32.4759 0.0 0.0 0
M  V30 5 N 31.1769 -0.75 0.0 0
M  V30 6 C 29.8778 0.0 0.0 0
M  V30 7 O 29.8778 1.4999 0.0 0
M  V30 8 C 28.5788 -0.75 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 C 25.9807 -0.75 0.0 0
M  V30 11 C 24.6817 0.0 0.0 0
M  V30 12 C 23.3826 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 C 20.7846 -0.75 0.0 0
M  V30 15 C 19.4855 0.0 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 16.8874 0.0 0.0 0
M  V30 18 C 15.5884 -0.75 0.0 0
M  V30 19 C 14.2894 0.0 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.6913 0.0 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgwa`@B@PqIm[UUUUUUUZijjjjjjjh@@ !B_`BH@m\BuwwW?Gx@uwwW@m]}upKW_]_|uwwW@m]}upKW_]\BuwwW?M]}upKW_]\BuwwW?M]}upKW_P

>  <Molecule Name>
BTM04354

>  <Molecule Name 2>
BTM04354

>  <InChI>
InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)

>  <InChiKey>
ALGJSAHUUYIAIZ-UHFFFAOYSA-N

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H51NO3

>  <Major_Isotope_Mass>
425.386894

>  <ALogP>
-7.0383

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04354

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCCCCCCCCCCCCCCCCCCCCC(O)=O

>  <Precursor_InChI>
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)

>  <Precursor_InChIKey>
QZZGJDVWLFXDLK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.3654

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 Cl 11.2583 5.9999 0.0 0
M  V30 10 C 9.5262 5.9999 0.0 0
M  V30 11 Cl 7.7942 5.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHbBDhcHhhiheKEdeeDhildhiXqIxEAAQA@UUSMUMS@@@@ !Bo]\?_osWoXb}u{wW@Gx?_osW@m_|upJHo]\@_`A~@h`Bb@A~@GxBb@A~oX`BbC}~@hb}b@A~oXc|b@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM04355

>  <Molecule Name 2>
BTM04355

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-10(24)15(3-8(9)18-11(25)5-12(26)19(27)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WHCYBHLOBZPXIF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04355

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 6.9282 5.4999 0.0 0
M  V30 5 Cl 8.6602 7.4999 0.0 0
M  V30 6 C 6.9282 7.4999 0.0 0
M  V30 7 C 6.0621 5.9999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 Cl 6.9282 8.4999 0.0 0
M  V30 10 C 6.0621 6.9999 0.0 0
M  V30 11 Cl 5.1961 5.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbrHbbD`cHhhiheKEdleDhildhiXqIxEAAQA@UUSMUMS@@@@ !B_c?WoXb}u?q~Owx?bOsWoXb}bKvHoWx@_c~H@h`B_`A~@Hc|bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04356

>  <Molecule Name 2>
BTM04356

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-15(10(24)3-8(9)18-11(25)4-12(26)19(27)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IYLKDNZWSTXNFJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04356

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 2.5 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 9.5262 4.0 0.0 0
M  V30 4 C 8.6602 2.5 0.0 0
M  V30 5 Cl 10.3923 4.5 0.0 0
M  V30 6 C 8.6602 4.5 0.0 0
M  V30 7 C 7.7942 3.0 0.0 0
M  V30 8 C 8.6602 1.5 0.0 0
M  V30 9 Cl 8.6602 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 Cl 6.9282 2.5 0.0 0
M  V30 12 C 7.7942 0.9999 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 Cl 10.3923 -0.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 8.6602 -1.4999 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbEHbpHRbBhcHhhiheKDddmLhildhiXqIyEAAQAAEUSMUMS@@@@ !BupI~@M]}b@KW@m_|_c}~@M^}u{wW_Xb}upI~Owx?u{vHoXb}upI~O}^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04357

>  <Molecule Name 2>
BTM04357

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(18-11(25)4-12(26)19(27)20(18)28)15(5-10(9)24)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
RAXOENKTQAYDHV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04357

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 2.2499 0.0 0
M  V30 13 C 14.2894 4.4999 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 Cl 11.6913 1.5 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 15.5884 2.2499 0.0 0
M  V30 20 Cl 16.8874 4.4999 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 Cl 16.8874 1.4999 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDbE@arHrbFhcHhhiheBhedhliildhiXqHDeAAQAPQUSMUMS@@@@ !BOwz}bKwW?H`?_c}~?M]}bKwW_]^}upA~Owx?_osW?M]}upA~@Gx?_`KW?M]}upA~_]_|us}~?M]}uwwWOwx?_`KWoXa}upKWOwx

>  <Molecule Name>
BTM04358

>  <Molecule Name 2>
BTM04358

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-15(5-12(26)19(27)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YHWVODRPHVDKLV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04358

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 8.6602 4.4999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 Cl 5.1961 7.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 6.9282 8.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPH`bHDBEHarHrbFhcHhhiheDXedhliildhiXqHDeAAQAPQUSMUMS@@@@ !Bb@JH_Wx@_c~H@h`BupJHoWx@_`A~@M^}b@JH@m_|u?rHo]^}u{vH@gx?upJHo]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04359

>  <Molecule Name 2>
BTM04359

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-12(26)5-15(19(27)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HMTMUJZUZDWHFP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04359

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 5.4999 0.0 0
M  V30 13 C 5.1961 5.4999 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 C 3.4641 4.5 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 Cl 2.598 4.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 2.598 6.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 11
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Dad^e`XRZPH``HdbMHcrHjbIhcHhhheDhkDideEibdhiXpiDUAATPTEEMMUMS@@@@ !B_c?WoXb}u?q~Owx?bOsWo]]}bKvH_Xb}_`CW?Gx?b@JH@m^}_`A~@Gx@u?rH@m_|bOq~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04360

>  <Molecule Name 2>
BTM04360

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-12(26)5-13(27)20(19(18)28)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DSHBHUFDLMGTDU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04360

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 11.6913 6.0 0.0 0
M  V30 11 C 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.75 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 11.6913 1.5 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 Cl 16.8874 4.4999 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 Cl 16.8874 1.4999 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OFdZi`XRZPH``HXbCHbJHFbChcHhhheBeEMDeLeLblhiYqIeuADQTEPSDuUMS@@@@ !Bu{u~O}_|bKwW_Wx@uwvH@m\B_c~Ho]^}uwvHoX`B_c?W@gx?_c~Ho]^}bKvHoXb}_c~H@gx?_c~HoXb}bOrH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04361

>  <Molecule Name 2>
BTM04361

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-12(26)5-13(27)19(28)20(18)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LFBUVLIMQHPQAJ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04361

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 C 5.1961 5.4999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbCHarHBBDh`jHrJJKIZJJZYKZIQSYIQRqccrJB@ijjjjifjfia@@@ !BbKu~Ox`Bu{vH_Xa}bOrH@hb}bOq~Owx@bGwWoXa}b@I~Owx?bKvHoX`BbKu~@Gx?upJH@m^}bKvHoWx?b@JHoWx@bKvH@gx?u{vHoP

>  <Molecule Name>
BTM04362

>  <Molecule Name 2>
BTM04362

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-4-10(25)9(24)3-7(8)15-16(26)18(28)19(29)20(17(15)27)39-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,11-12,16,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
RPHVNCOSZHQSIV-UHFFFAOYSA-N

>  <SMILES>
C1(C=2C(C(=C(Cl)C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.6183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04362

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2Cl)Cl)Cl)=C(C=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <Precursor_InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 Cl 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 Cl 0.866 -2.0 0.0 0
M  V30 11 C 2.598 -1.9999 0.0 0
M  V30 12 O 1.732 1.4999 0.0 0
M  V30 13 C 0.0 1.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 O -0.866 1.0 0.0 0
M  V30 17 C 0.0 2.4999 0.0 0
M  V30 18 C 1.732 -3.5 0.0 0
M  V30 19 C 3.4641 -3.4999 0.0 0
M  V30 20 C 2.598 2.9999 0.0 0
M  V30 21 C 0.866 3.0 0.0 0
M  V30 22 O -0.866 3.0 0.0 0
M  V30 23 Cl 0.866 -3.0 0.0 0
M  V30 24 C 1.732 -4.5 0.0 0
M  V30 25 C 3.4641 -4.4999 0.0 0
M  V30 26 O 3.4641 2.4999 0.0 0
M  V30 27 O 2.598 4.0 0.0 0
M  V30 28 O 0.866 4.0 0.0 0
M  V30 29 C 2.598 -4.9999 0.0 0
M  V30 30 Cl 4.3301 -4.9999 0.0 0
M  V30 31 Cl 2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 32 1 17 21
M  V30 33 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPNF@BMOJiem`HabHdbFhbzH^bLbbbbTLrTTTrbTQUxTBJFN`bJJj`j`ZJH@@@ !BbGvH@gx?_`BH_]^}bGwW?H`B_c~woWz@bGwW@hc|m?q~Oxc|u{u~`Gx@u{vH_Xa}_c?W?M\Bb@JH?Ha}

>  <Molecule Name>
BTM04363

>  <Molecule Name 2>
BTM04363

>  <InChI>
InChI=1S/C18H12Cl6O7/c19-6-3-8(21)7(20)1-4(6)5-2-9(22)11(24)15(10(5)23)30-18-14(27)12(25)13(26)16(31-18)17(28)29/h1-3,12-14,16,18,25-27H,(H,28,29)

>  <InChiKey>
NFBMLYCROCHFRM-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=C(C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H12Cl6O7

>  <Major_Isotope_Mass>
549.871419

>  <ALogP>
5.3926

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04363

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 4.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 5.1961 5.5 0.0 0
M  V30 15 C 4.3301 4.0 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 6.0621 5.9999 0.0 0
M  V30 19 C 4.3301 6.0 0.0 0
M  V30 20 C 3.4641 4.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 3.4641 5.5 0.0 0
M  V30 25 Cl 2.598 4.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Cl 2.598 6.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdRJi`XRZPHa`HDbHh`ZHNbLbbbfbJTTTRTrTrJrbegDfWTDQEPUALSUTuL@@@ !BupKWoWx@_c?W?H`Bu?sWoWx@bKwW@h`B_`CWoXb}_`BH@m_|u?rH@m\Bb@KWo]^}_`BHoWx@upJH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04364

>  <Molecule Name 2>
BTM04364

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-15(19(27)20(34)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
GGULIOXPTVAIBV-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04364

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 7.7942 5.9999 0.0 0
M  V30 12 C 6.0621 6.0 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 8.6602 2.4999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 6.9282 7.4999 0.0 0
M  V30 20 Cl 5.1961 7.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Cl 6.9282 8.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidRAe`XRZPH`PHlbGHcJHZbLbbbfbfRbQRbrffrRbegD`RTDQ@UAEULuTuL@@@ !Bb@JH_Wx@_c~H@m\Bb@JHoWx@_`CWoX`Bb@JH@m_|u?rHo]^}u{vH@gx?upJHo]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04365

>  <Molecule Name 2>
BTM04365

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)20(19(34)18(9)27)38-7-15(21(35)29-6-17(32)33)30-16(31)2-1-14(28)22(36)37/h3-5,14-15,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
DAIBLQQJITXGIY-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04365

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 11.6913 1.5 0.0 0
M  V30 19 C 14.2894 1.4999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 C 15.5884 2.2499 0.0 0
M  V30 25 Cl 16.8874 4.4999 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 Cl 16.8874 1.4999 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@OFdRJi`XRZPHabHDBHh`ZHNbLbbbfaRTTTRTrTrJrbegDfWTDQEPUALSUTuL@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|u{u~@M\BbOsW?M^}_`BHoWx@_`CW@hc|u?sW@m\B_`CWoWx@_`CW?M\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04366

>  <Molecule Name 2>
BTM04366

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-12(25)11(24)3-8(10)9-4-13(26)18(27)19(34)20(9)38-7-15(21(35)29-6-17(32)33)30-16(31)2-1-14(28)22(36)37/h3-5,14-15,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
PCHPHRJZYUMNRX-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04366

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 O 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Cl 7.7942 5.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPHabHDbKHbHHRbLbbbfeTTVRVTRbfrRbegDg`TDQDDAUULuTuL@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?bKu~Ox`Bu{vH_Xa}b@JH@hb}bKvH@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04367

>  <Molecule Name 2>
BTM04367

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-11(24)15(4-8(10)9-3-12(25)19(27)20(34)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
MEBKBWMVBPHYQE-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04367

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 O 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPHabHDbKHbJHRBLbbbfeTTVRrTRbfrRbegDg`TDQDDAUULuTuL@@@ !Buwu~O}_|bGwWoWx@u{u~O}\BuwwW@gx?_`CWo]^}_c}~O}]}upKW_]_|_c?W_Xb}uwu~O}_|_c?W_]]}upKW?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM04368

>  <Molecule Name 2>
BTM04368

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-5-15(11(24)3-8(10)9-4-12(25)19(27)20(34)18(9)26)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
AMURYQDWHNPLGT-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04368

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 5.5 0.0 0
M  V30 2 C 8.6602 4.5 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 9.5262 4.0 0.0 0
M  V30 5 O 6.9282 4.5 0.0 0
M  V30 6 C 7.7942 3.0 0.0 0
M  V30 7 Cl 10.3923 4.5 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 Cl 6.9282 2.5 0.0 0
M  V30 10 C 8.6602 2.5 0.0 0
M  V30 11 C 8.6602 1.4999 0.0 0
M  V30 12 C 7.7942 0.9999 0.0 0
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 Cl 10.3923 -0.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 8.6602 -1.4999 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidRAe`XRZPHabHDbK@aJHJbLbbbfeTTRRRtrbfrRbegDgdTDQDDDUULuTuL@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|_`BH?M\BbKu~@Gx@b@KW@m\BbKu~@H`B_c~Ho]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04369

>  <Molecule Name 2>
BTM04369

>  <InChI>
InChI=1S/C22H20Cl5N3O7S/c23-10-3-8(9-4-12(25)19(27)20(34)18(9)26)15(5-11(10)24)38-7-14(21(35)29-6-17(32)33)30-16(31)2-1-13(28)22(36)37/h3-5,13-14,34H,1-2,6-7,28H2,(H,29,35)(H,30,31)(H,32,33)(H,36,37)

>  <InChiKey>
GJKXJWNVOBRPLV-UHFFFAOYSA-N

>  <SMILES>
C=1(C=2C(=CC(=C(C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O7S

>  <Major_Isotope_Mass>
644.946459

>  <ALogP>
3.7132

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04369

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=2C(=CC(=C(C2)Cl)Cl)Cl)C(=C(O)C(=C(C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H

>  <Precursor_InChIKey>
ZVJPNYXNOYRCIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
373.8393

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 4.4999 0.0 0
M  V30 2 C 25.9807 3.7499 0.0 0
M  V30 3 O 24.6817 4.5 0.0 0
M  V30 4 C 25.9807 2.2499 0.0 0
M  V30 5 O 24.6817 1.5 0.0 0
M  V30 6 C 27.2798 1.4999 0.0 0
M  V30 7 C 24.6817 0.0 0.0 0
M  V30 8 O 28.5788 2.2499 0.0 0
M  V30 9 C 27.2798 0.0 0.0 0
M  V30 10 O 23.3826 -0.75 0.0 0
M  V30 11 C 25.9807 -0.75 0.0 0
M  V30 12 O 28.5788 -0.75 0.0 0
M  V30 13 C 22.0836 0.0 0.0 0
M  V30 14 O 25.9807 -2.25 0.0 0
M  V30 15 O 22.0836 1.5 0.0 0
M  V30 16 C 20.7846 -0.75 0.0 0
M  V30 17 C 19.4855 0.0 0.0 0
M  V30 18 C 18.1865 -0.75 0.0 0
M  V30 19 C 16.8874 0.0 0.0 0
M  V30 20 C 15.5884 -0.75 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 C 7.7942 -0.75 0.0 0
M  V30 27 C 6.4951 0.0 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PPA@@@DBNIMKGLbfbTTrVaRRRRRRRPbcUUUTuUTtuU@HMTt@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|MswW_C\}uwpwO]]|MswW_C\}uwpwO]]|Mst

>  <Molecule Name>
BTM04370

>  <Molecule Name 2>
BTM04370

>  <InChI>
InChI=1S/C24H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h6-7,9-10,19-22,24,26-28H,2-5,8,11-17H2,1H3,(H,29,30)/b7-6+,10-9+

>  <InChiKey>
JLRXBKFSISHIHN-AVQMFFATSA-N

>  <SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H40O8

>  <Major_Isotope_Mass>
456.272318

>  <ALogP>
-2.7507

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04370

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OYHQOLUKZRVURQ-AVQMFFATSA-N

>  <Precursor_SMILE>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

>  <Precursor_InChIKey>
OYHQOLUKZRVURQ-AVQMFFATSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 27.2798 0.0 0.0 0
M  V30 2 C 25.9807 -0.75 0.0 0
M  V30 3 O 25.9807 -2.2499 0.0 0
M  V30 4 C 24.6817 0.0 0.0 0
M  V30 5 N 23.3826 -0.75 0.0 0
M  V30 6 C 22.0836 0.0 0.0 0
M  V30 7 O 22.0836 1.5 0.0 0
M  V30 8 C 20.7846 -0.75 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 C 18.1865 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 15.5884 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 C 12.9903 -0.75 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}a`@B@PqIm[UUUUUZijjiijhBGTX !B_`BH?M_|uwwW@gx@uwwW@m]}u?sW_]\BuwwW@m]}u?sW_]\BuwwW@m]}u?sW_P

>  <Molecule Name>
BTM04371

>  <Molecule Name 2>
BTM04371

>  <InChI>
InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b7-6+,10-9+

>  <InChiKey>
YCRHZEHWEYAHCO-AVQMFFATSA-N

>  <SMILES>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H35NO3

>  <Major_Isotope_Mass>
337.261694

>  <ALogP>
-1.7851

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04371

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OYHQOLUKZRVURQ-AVQMFFATSA-N

>  <Precursor_SMILE>
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O

>  <Precursor_InChI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+

>  <Precursor_InChIKey>
OYHQOLUKZRVURQ-AVQMFFATSA-N

>  <Precursor_Major_Isotope_Mass>
280.2402

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcpHRbLbbbbbeRtrVbTTvRTTlxd\B`JHBBJjfZjZf@@@ !Bo]\Bus}~o]\@_kvHo]\Bus}~@hc|u{wW@Gx@_`JH?M\@_`A~@h`@_kvH@h`?_`JHoX`@_kvH@h`Bb@A~@Gz}b@KW@hb}b@A~

>  <Molecule Name>
BTM04372

>  <Molecule Name 2>
BTM04372

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(18-19(26)11(24)6-12(25)20(18)27)5-15(10)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KEEBSNXDEXSBBJ-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04372

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHcrHbBLbbbbbeRtJRbTTvRTTlxd\B`JHBBJjfZjZf@@@ !B_c~H_]^}_c~H@m\B_c~Ho]^}_`BHoWx?bOrH?Gx@bKvH?Hb}b@JHoWx@bOsW?Hc|_`BHoWx@b@JH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04373

>  <Molecule Name 2>
BTM04373

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-5-9(18-19(26)11(24)6-12(25)20(18)27)1-3-15(10)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ARMUNKHNFRLJHU-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04373

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 4.3301 6.0 0.0 0
M  V30 15 C 3.4641 4.5 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 Cl 4.3301 7.0 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 2.598 6.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@`JHrbLbbbbbeRRfrfTTvRTTlxd\b`JHBBbjfZjZf@@@ !Bo]\Bus}~o]\@_kvHo]\Bus}~@hc|u{wW@Gx@_c}~@hc|u{wW@Gx?_`KWo]\@_kwW@m\?_`KWo]^}us}~OwxBu{vHo]\Bus}~

>  <Molecule Name>
BTM04374

>  <Molecule Name 2>
BTM04374

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QNEPVIASMBAKKM-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C2=CC=C(C(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04374

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 6.4951 4.5 0.0 0
M  V30 12 C 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 12.9903 3.7499 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 Cl 3.8971 4.5 0.0 0
M  V30 19 C 5.1961 2.25 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 3.8971 1.5 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.25 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 3.8971 -4.4999 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHabHDBKHbJHjbLbbbbbaRRttrTtvRTTlxd|R`JHB`hjfZjZf@@@ !Bb@JHoWx@b@I~O}_|bOrHoWx@bKwW_X`Bb@I~Owx?bKvHo]]}b@I~Owx?bKwWoXb}_c~H@gx?bKvHoX`BbOq~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04375

>  <Molecule Name 2>
BTM04375

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-2-1-9(5-11(10)24)18-19(27)12(25)6-13(26)20(18)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LIFLYXWUXHXZQL-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=CC=C(C(=C2)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04375

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C=C1Cl)Cl)Cl)C2=CC=C(C(=C2)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <Precursor_InChIKey>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Br 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 11.2583 2.9999 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Br 12.1243 2.4999 0.0 0
M  V30 26 C 11.2583 3.9999 0.0 0
M  V30 27 Br 10.3923 5.4999 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Br 12.1243 4.4999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Hnb]Fmd\V^PLPcDXqALQPHFqElQ{DrJJJZ[IIQQIJJISXkJJV\RESPQDUTEAMDuUMS@@@@ !B@m\@_gwW?H`Bus}~@m\@_gwW_]\Bus}~@Gy}upJH@m\?_`KW@Gx@_kvH@Gy}u?rH@m_|u?rHOwx?_`A~oXa}us}~@m\?_gwWoXc|bC}~

>  <Molecule Name>
BTM04376

>  <Molecule Name 2>
BTM04376

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(4-9(24)14(8)25)39-19-17(28)15(26)16(27)18(29)20(19)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
KLVIMJJBCBBULV-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04376

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Br 12.9903 3.7499 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 8.9999 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 14.2894 10.4999 0.0 0
M  V30 21 C 11.6913 10.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 Br 15.5884 11.2499 0.0 0
M  V30 26 C 12.9903 11.25 0.0 0
M  V30 27 Br 10.3923 11.25 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 Br 12.9903 12.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HnbUFmd\V^PLPcDXqA@`sDFqElQ{DrJJJZYIKQQIJJISXkJJV\RESPQDUTEAMDuUMS@@@@ !BoX`BbC}~@Gy}bKwW_X`BbC}~Owx@_kvHo]_|bOsWOwx@_kvHo]^}u?rHOw{|bOsWOwx?_kvH@Gz}bKwW@hc|b@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM04377

>  <Molecule Name 2>
BTM04377

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(4-9(24)14(8)25)39-19-16(27)15(26)17(28)20(18(19)29)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
HTHKKEIAGDZWQD-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04377

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 5.1961 7.5 0.0 0
M  V30 21 C 4.3301 6.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Br 5.1961 8.5 0.0 0
M  V30 26 C 4.3301 7.0 0.0 0
M  V30 27 Br 3.4641 5.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Br 3.4641 7.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HnbQFmd\V^PLPcDXBMLRsDFqElQ{DrJJJZIIKSQIJJISXkJJV\RESPQDUTEAMDuUMS@@@@ !B_c~H_]^}b@I~O}_|_c~Ho]^}u{wWoX`B_c?W@gx@bGwWoWx@b@JH@m\Bb@KW@gx@bGvHoWx@u{u~@H`Bu?sW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04378

>  <Molecule Name 2>
BTM04378

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(4-9(24)14(8)25)39-19-15(26)17(28)20(18(29)16(19)27)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
URVXBOMTRWLBKR-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04378

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 18.1865 3.7499 0.0 0
M  V30 2 C 16.8874 4.4999 0.0 0
M  V30 3 C 16.8874 5.9999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Br 18.1865 6.7499 0.0 0
M  V30 6 C 15.5884 6.7499 0.0 0
M  V30 7 Br 15.5884 2.2499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Br 15.5884 8.2499 0.0 0
M  V30 10 C 14.2894 5.9999 0.0 0
M  V30 11 Br 12.9903 3.7499 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 10.3923 6.7499 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 C 10.3923 3.7499 0.0 0
M  V30 18 Br 7.7942 6.75 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 Br 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSDbqL``kDrJJJZ[YQIQYYQJJ[IJJV\RAIPQDU@DUUSMUMS@@@@ !B@m\@_gwW?H`Bus}~@m\@_gwWo]\BupA~@m\Bb@A~@G{|upJH?H`@_`A~?H`@_kvH@m\?_orH_]\@_`A~@m_|b@A~oX`@_orH@m]}upA~

>  <Molecule Name>
BTM04379

>  <Molecule Name 2>
BTM04379

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(39-20-18(28)16(26)15(25)17(27)19(20)29)4-11(14(8)24)40-6-10(21(36)31-5-13(34)35)32-12(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
UQXKUVNHCJESIY-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04379

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 11.2499 0.0 0
M  V30 2 C 14.2894 10.4999 0.0 0
M  V30 3 C 12.9903 11.2499 0.0 0
M  V30 4 C 14.2894 8.9999 0.0 0
M  V30 5 Br 12.9903 12.7499 0.0 0
M  V30 6 C 11.6913 10.4999 0.0 0
M  V30 7 Br 15.5884 8.2499 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Br 10.3923 11.25 0.0 0
M  V30 10 C 11.6913 8.9999 0.0 0
M  V30 11 Br 12.9903 6.7499 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 5.9999 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 11.6913 4.4999 0.0 0
M  V30 18 Br 7.7942 3.75 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 Br 12.9903 3.7499 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSDbqLlPhHrJJJZ[YQIQ[IQJJ[IJJV\RAIPQDU@DUUSMUMS@@@@ !BOwz}uwvH?M\?_orHOwz}uwvHoX`?_kwW?M\?_kwWo]\Bus}~Owz}us}~o]\?_`KWo]\@_kwW@m\?_osWo]^}us}~Ow{|u{vHo]\Bus}~

>  <Molecule Name>
BTM04380

>  <Molecule Name 2>
BTM04380

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(39-19-17(28)15(26)14(25)16(27)18(19)29)4-9(24)20(8)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ZKVZWFNWKLKPPC-UHFFFAOYSA-N

>  <SMILES>
C1=C(C=C(C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04380

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C=C(C(=C1Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-4-1-3(2-5(14)6(4)15)21-12-10(19)8(17)7(16)9(18)11(12)20/h1-2H

>  <Precursor_InChIKey>
CVMKCYDBEYHNBM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 6.4951 6.0 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 5.1961 2.25 0.0 0
M  V30 23 Cl 6.4951 0.0 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -2.9999 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 12.9903 -5.25 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 3.8971 -4.4999 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH`bHXbAHaPHBbFhcHhhiileDheLdhYldhiYqHeUADQTEAQSMUMS@@@@ !B_X`?_orH_]^}b@A~_X`?_`JH?Ha}b@A~?H`?_orH@Gz}bKvH@Gz}bC}~Ow{|bC}~?Hb}b@A~oXc|bOrH@Gx@_kvH?M_|bKvH@Gx

>  <Molecule Name>
BTM04381

>  <Molecule Name 2>
BTM04381

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-10(24)9(5-8)15-16(25)17(26)18(27)19(28)20(15)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
CHNXYSFCYOVTEX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04381

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Cl 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 3.9999 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 9.5262 2.9999 0.0 0
M  V30 18 C 10.3923 4.4999 0.0 0
M  V30 19 C 9.5262 5.9999 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 Cl 9.5262 6.9999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH`bHXbA@`rHBbFhcHhhiideEheLdhYldhiYqHeUADQTEAQSMUMS@@@@ !B_`BH?M_|bKu~@M^}_`BH@m_|upJHoWx@_`CWoX`BbOsW?M_|bKu~@M^}u{vH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04382

>  <Molecule Name 2>
BTM04382

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-10(24)9(5-8)15-16(25)18(27)19(28)20(17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
BZPYTPLUNYETKA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04382

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 7.7942 5.9999 0.0 0
M  V30 15 C 6.0621 6.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 8.6602 5.4999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 C 6.0621 7.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 Cl 5.1961 7.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH`bHXBMH`rHBbFhcHhhihdeDXeLdhYldhiYpHeUADETEAQSMUMS@@@@ !BbGvH@gx?_`BHo]]}bKu~Oxc|upI~Oxa}bKu~@M]}_c~H@h`BupI~Owx@_`CW_Xb}uwu~O}\B_c?W_]]}upKW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM04383

>  <Molecule Name 2>
BTM04383

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-10(24)9(5-8)15-16(25)18(27)20(19(28)17(15)26)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GIACPHRMGPLSKI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04383

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 Cl 7.7942 5.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 Cl 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRH\bD`cHhhiimhhlleDhildhiYqHEEADQPPEUSMUMS@@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoWx?bOsWoXa}bGvH@h`BbKvH?Hb}_`BH@h`BupI~@Hb}u{vH?M\BbKu~@M^}_c~H?Gx@bKt

>  <Molecule Name>
BTM04384

>  <Molecule Name 2>
BTM04384

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-2-1-8(5-9(10)15-16(24)18(26)20(28)19(27)17(15)25)38-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZYRNIEKRCFCVQR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04384

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 9.5262 0.9999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 Cl 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 9.5262 2.9999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 9.5262 3.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 3.9999 0.0 0
M  V30 20 Cl 6.9282 5.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 3.4641 -1.5 0.0 0
M  V30 31 C 8.6602 -1.5 0.0 0
M  V30 32 C 2.598 -1.9999 0.0 0
M  V30 33 O 9.5262 -1.9999 0.0 0
M  V30 34 O 7.7942 -2.0 0.0 0
M  V30 35 N 1.732 -1.4999 0.0 0
M  V30 36 C 2.598 -3.0 0.0 0
M  V30 37 O 3.4641 -3.4999 0.0 0
M  V30 38 O 1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHaRH\BLhcHhhiimhhddcDhildhiYqHDeADQPPQUSMUMS@@@@ !BbOq~@Ha}u?rH?Gx?bOq~@Ha}bGvH?Ha}_`A~Ox`BbOrH_Wx@_`A~Oxa}uwvH@m\B_c}~@Ha}uwvH?Gx?bGvH_]]}_c~H@gx@bGt

>  <Molecule Name>
BTM04385

>  <Molecule Name 2>
BTM04385

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-3-12(9(5-8)15-16(24)18(26)20(28)19(27)17(15)25)38-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LYSGXTQCVDQKLV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04385

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=CC(=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <Precursor_InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.2499 0.0 0
M  V30 2 C 6.4951 1.4999 0.0 0
M  V30 3 O 5.1961 2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 5.1961 -0.7499 0.0 0
M  V30 8 O 3.8971 0.0 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 C 5.1961 -2.2499 0.0 0
M  V30 13 C 2.598 -0.7499 0.0 0
M  V30 14 O 2.598 3.75 0.0 0
M  V30 15 C 1.299 1.5 0.0 0
M  V30 16 O 9.0932 1.4999 0.0 0
M  V30 17 O 10.3923 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 2.598 -2.2499 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 O 0.0 2.2499 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 O 3.8971 -2.9999 0.0 0
M  V30 24 O 1.299 -2.9999 0.0 0
M  V30 25 O 0.0 -0.7499 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 12 18
M  V30 27 1 15 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@Hy[pRmzMIefYVY{~_TWYZ`jBibjZb@@ !BbOq~@Ha}u?q~Oxc|m{u~`M^}bGvH_]\BbOrw?M_|_c~H?M^}_hA~@Ha}_c?W?M\B_c|

>  <Molecule Name>
BTM04386

>  <Molecule Name 2>
BTM04386

>  <InChI>
InChI=1S/C16H18O10/c1-2-24-14(22)7-5-3-4-6-8(7)15(23)26-16-11(19)9(17)10(18)12(25-16)13(20)21/h3-6,9-12,16-19H,2H2,1H3,(H,20,21)

>  <InChiKey>
MCMQAADVCDNUCU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O10

>  <Major_Isotope_Mass>
370.089997

>  <ALogP>
-0.2434

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04386

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWWHKOHZGJFMIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1C(=O)O)C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

>  <Precursor_InChIKey>
YWWHKOHZGJFMIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 2.9999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaP@C@QhL\bbTRbtQrbkMPTCEL@@@ !B_c?WoXb}u?rH@gx?u{u~@Db}bKwW?H`B_c}~@H`BbGu~@@

>  <Molecule Name>
BTM04387

>  <Molecule Name 2>
BTM04387

>  <InChI>
InChI=1S/C12H13NO5/c1-2-18-12(17)9-6-4-3-5-8(9)11(16)13-7-10(14)15/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15)

>  <InChiKey>
DOVGFQYRYORSJL-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1C(=O)NCC(O)=O)C(=O)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13NO5

>  <Major_Isotope_Mass>
251.079373

>  <ALogP>
0.7222

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04387

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YWWHKOHZGJFMIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1C(=O)O)C(=O)OCC

>  <Precursor_InChI>
InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)

>  <Precursor_InChIKey>
YWWHKOHZGJFMIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0579

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 2.9999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 C 10.3923 4.4999 0.0 0
M  V30 4 C 8.6602 4.4999 0.0 0
M  V30 5 Cl 11.2583 3.9999 0.0 0
M  V30 6 C 10.3923 5.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 5.4999 0.0 0
M  V30 9 C 9.5262 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 9.5262 6.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbCHcrHbBLbbbfTrbLQRbTTvRTTlxD\B`b@JBJjfZjZf@@@ !Bu{wW?Gx?_`CWoXb}u{u~Owx?b@KWo]^}bGvH_Wx?b@JH@hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04388

>  <Molecule Name 2>
BTM04388

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(19(26)13(24)4-9)12-5-10(6-14(25)20(12)27)37-8-16(21(34)29-7-18(32)33)30-17(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
MZIAUFRAICMSBP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04388

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

>  <Precursor_InChIKey>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 6.0621 2.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Cl 2.598 3.9999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbCHcpHbbLbbbfTrbLRJbTTvRTTlxD\B`b@JBJjfZjZf@@@ !B_c?WoXb}u?q~Oxc|_c~HoXb}_`A~Owx?b@JH@ha}_`A~@H`BbGvH?Gx?bGwWoXb}_c~H@gx?bGvH_X`Bb@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04389

>  <Molecule Name 2>
BTM04389

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(19(26)13(25)5-9)12-4-10(24)6-16(20(12)27)37-8-15(21(34)29-7-18(32)33)30-17(31)2-1-14(28)22(35)36/h3-6,14-15H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RAYDUPUJLOFIDV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04389

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

>  <Precursor_InChIKey>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 8.6602 2.4999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 10.3923 1.4999 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 C 9.5262 0.9999 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 9.5262 0.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 7.7942 -2.0 0.0 0
M  V30 27 C 6.0621 -2.0 0.0 0
M  V30 28 C 4.3301 1.0 0.0 0
M  V30 29 C 6.0621 -2.9999 0.0 0
M  V30 30 C 3.4641 1.5 0.0 0
M  V30 31 C 5.1961 -3.4999 0.0 0
M  V30 32 O 3.4641 2.5 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 N 4.3301 -2.9999 0.0 0
M  V30 35 C 5.1961 -4.4999 0.0 0
M  V30 36 O 6.0621 -5.0 0.0 0
M  V30 37 O 4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHtbC@`JHRbLbbbfTrbrbUbTTvRTTlxD\b`b@JBbjfZjZf@@@ !BbKu~Oxc|u{vHoWx@bKvH?Hc|upJHoXb}_`A~@Hc|bOsW?M_|bKvH?Gx?bKwWoXb}_c~H?Gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04390

>  <Molecule Name 2>
BTM04390

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-11(19(27)13(25)5-9)12-4-10(24)6-14(26)20(12)37-8-16(21(34)29-7-18(32)33)30-17(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WRQPLJIKXHMASL-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04390

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

>  <Precursor_InChIKey>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 4.0 0.0 0
M  V30 2 C 4.3301 3.0 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 5.1961 2.5 0.0 0
M  V30 5 Cl 2.598 3.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 6.0621 3.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 Cl 4.3301 0.0 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 5.1961 -1.4999 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 4.3301 -2.9999 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 3.4641 -3.4999 0.0 0
M  V30 33 O 10.3923 -0.4999 0.0 0
M  V30 34 O 9.5262 0.9999 0.0 0
M  V30 35 N 2.598 -2.9999 0.0 0
M  V30 36 C 3.4641 -4.5 0.0 0
M  V30 37 O 4.3301 -4.9999 0.0 0
M  V30 38 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHtbCHapHBbLhcHhhieLhhXd]DhildhiYpIyEADCUUUUSMUMSB@@@ !Bb@JH_Wx@_c~H@m_|bOq~@Gx@u{vH@h`Bu?q~O}_|_`CWo]^}u{u~O}^}bKwW@h`B_c}~@M^}u{wW@gx?u{vHo]^}_c?W@gx@u{t

>  <Molecule Name>
BTM04391

>  <Molecule Name 2>
BTM04391

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-8-3-9(18(27)10(24)4-8)17-19(28)11(25)5-12(26)20(17)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,11,13-14,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
NJWFSKJMFBMTML-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04391

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=CC(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H

>  <Precursor_InChIKey>
AJKLKINFZLWHQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=1
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 C 5.1961 1.4999 0.0 0 CFG=2
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 6.0621 2.0 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O 4.3301 2.9999 0.0 0
M  V30 22 O 6.0621 3.0 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 1.0 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 27 O -3.4641 1.5 0.0 0
M  V30 28 C -1.732 1.5 0.0 0
M  V30 29 C -3.4641 2.5 0.0 0
M  V30 30 O -0.866 1.0 0.0 0
M  V30 31 C -1.732 2.5 0.0 0
M  V30 32 C -4.3301 3.0 0.0 0
M  V30 33 C -2.598 3.0 0.0 0
M  V30 34 O -0.866 3.0 0.0 0
M  V30 35 O -5.1961 2.5 0.0 0
M  V30 36 O -4.3301 4.0 0.0 0
M  V30 37 O -2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 12 16
M  V30 38 1 20 24
M  V30 39 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PO@@@DIG@bjfiekhT\R\bbRbTRfbbUbeRfTTrbt|rz^AZfjhJhFbjjjZbHHcBTVb@@ !B_c~HoS\}B@KW_Hb}_`@wOWx?BKrH_M]|_k|HOWx@B{btnC\}MsvUxH@iuwq~os\}Msw~_}_|M{u~@K_}_c?W@c_|BKtwo]^}

>  <Molecule Name>
BTM04392

>  <Molecule Name 2>
BTM04392

>  <InChI>
InChI=1S/C22H26O15/c23-9-3-1-8(5-11(9)36-20-17(29)15(27)16(28)18(37-20)19(30)31)2-4-13(25)35-12-7-22(34,21(32)33)6-10(24)14(12)26/h1-5,10,12,14-18,20,23-24,26-29,34H,6-7H2,(H,30,31)(H,32,33)/t10-,12-,14-,15?,16?,17?,18?,20?,22+/m1/s1

>  <InChiKey>
XYKZOULGQZVNEK-JDBOEXMJSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26O15

>  <Major_Isotope_Mass>
530.12717

>  <ALogP>
-1.811

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04392

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=1
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 C 5.1961 1.4999 0.0 0 CFG=2
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 6.0621 2.0 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O 4.3301 2.9999 0.0 0
M  V30 22 O 6.0621 3.0 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -3.4999 0.0 0
M  V30 28 C -1.732 -3.4999 0.0 0
M  V30 29 C -3.4641 -4.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 C -1.732 -4.4999 0.0 0
M  V30 32 C -4.3301 -4.9999 0.0 0
M  V30 33 C -2.598 -4.9999 0.0 0
M  V30 34 O -0.866 -4.9999 0.0 0
M  V30 35 O -5.1961 -4.4999 0.0 0
M  V30 36 O -4.3301 -5.9999 0.0 0
M  V30 37 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 12 16
M  V30 38 1 20 24
M  V30 39 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PO@@@DIG@bjfaekhT\R\bbRbTRfbbUbcRbTTrbt|rz^AZfjhJhFbjjjZbHHcBTVb@@ !B_hBH@e_|RKwWO_{_bOqW?M^}bCuHOWx@usu~wxc|raA@JU_|U?sJKwQx_hCWOU_|usw~ou\Bu{u~`C]}_m}W@m\BbKwWoU^}

>  <Molecule Name>
BTM04393

>  <Molecule Name 2>
BTM04393

>  <InChI>
InChI=1S/C22H26O15/c23-9-5-8(1-3-11(9)36-20-17(29)15(27)16(28)18(37-20)19(30)31)2-4-13(25)35-12-7-22(34,21(32)33)6-10(24)14(12)26/h1-5,10,12,14-18,20,23-24,26-29,34H,6-7H2,(H,30,31)(H,32,33)/t10-,12-,14-,15?,16?,17?,18?,20?,22+/m1/s1

>  <InChiKey>
SVNRKMZYAJYGKY-JDBOEXMJSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26O15

>  <Major_Isotope_Mass>
530.12717

>  <ALogP>
-1.811

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04393

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0 CFG=1
M  V30 6 C 3.8971 -4.5 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 8 C 6.4951 1.5 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 7.7942 -2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0 CFG=2
M  V30 12 C 7.7942 2.25 0.0 0 CFG=2
M  V30 13 C 2.598 -6.75 0.0 0
M  V30 14 C 1.299 -4.5 0.0 0
M  V30 15 O 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 O 9.0932 3.0 0.0 0
M  V30 18 C 7.7942 3.75 0.0 0
M  V30 19 C 1.299 -7.5 0.0 0
M  V30 20 C 0.0 -5.25 0.0 0
M  V30 21 O 6.4951 4.5 0.0 0
M  V30 22 O 9.0932 4.5 0.0 0
M  V30 23 O 1.299 -9.0 0.0 0
M  V30 24 C 0.0 -6.75 0.0 0
M  V30 25 C 9.0932 6.0 0.0 0
M  V30 26 O -1.299 -7.5 0.0 0
M  V30 27 O 10.3923 6.75 0.0 0
M  V30 28 C 7.7942 6.75 0.0 0
M  V30 29 C 10.3923 8.25 0.0 0
M  V30 30 O 6.4951 6.0 0.0 0
M  V30 31 C 7.7942 8.25 0.0 0
M  V30 32 C 11.6913 9.0 0.0 0
M  V30 33 C 9.0932 9.0 0.0 0
M  V30 34 O 6.4951 9.0 0.0 0
M  V30 35 O 12.9903 8.25 0.0 0
M  V30 36 O 11.6913 10.4999 0.0 0
M  V30 37 O 9.0932 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 12 16
M  V30 38 1 20 24
M  V30 39 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^PO@@@DIG@bjfiekhT\R\bbRbTRfbbUbarfTTrbt|rz^AZfjhJhFbjjjZbHHcBTVb@@ !BuR}_rWS{\{a@ehhPW|et~tBV|{as^MToPIYJDE?I|woW?GS{]OoWoWx@uR}@em_|]Onw_Wz@upJH?K_|uwu~`Gx@_c?W@m_|

>  <Molecule Name>
BTM04394

>  <Molecule Name 2>
BTM04394

>  <InChI>
InChI=1S/C22H26O15/c23-9-3-1-8(5-10(9)24)2-4-13(26)35-12-7-22(34,6-11(25)14(12)27)21(33)37-20-17(30)15(28)16(29)18(36-20)19(31)32/h1-5,11-12,14-18,20,23-25,27-30,34H,6-7H2,(H,31,32)/t11-,12-,14-,15?,16?,17?,18?,20?,22+/m1/s1

>  <InChiKey>
ADDABSGFNDZXHU-JVZZKVNCSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26O15

>  <Major_Isotope_Mass>
530.12717

>  <ALogP>
-1.811

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04394

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -1.5 0.0 0
M  V30 2 O 5.9282 -1.5 0.0 0
M  V30 3 O 7.9282 -1.5 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 6.9282 -2.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0 CFG=1
M  V30 19 C -0.866 0.0 0.0 0 CFG=2
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 23 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 24 O -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -1.732 -2.4999 0.0 0
M  V30 27 C -0.866 -2.9999 0.0 0
M  V30 28 O 0.0 -3.4999 0.0 0
M  V30 29 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14 CFG=2
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 18 17 CFG=3
M  V30 18 1 19 18
M  V30 19 1 18 20
M  V30 20 1 19 21 CFG=1
M  V30 21 1 22 19
M  V30 22 1 23 20
M  V30 23 1 22 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 23 26 CFG=1
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 11 12
M  V30 30 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 18 19 22 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko@Z@HHpPW`e{OYpAFRRGQQYYJYQQZJVJttZuA@SMUUULQHqJjfh@ !BDITiWpJHOwx@_osW@hb}upA~@GxBb@JH@GxBbKvH@G{|b@C~_Xc|u?pH@h`@ogvHk|jVPOmtDDh

>  <Molecule Name>
BTM04395

>  <Molecule Name 2>
BTM04395

>  <InChI>
InChI=1S/C16H18O12S/c17-9-3-1-8(5-11(9)28-29(24,25)26)2-4-13(19)27-12-7-16(23,15(21)22)6-10(18)14(12)20/h1-5,10,12,14,17-18,20,23H,6-7H2,(H,21,22)(H,24,25,26)/t10-,12-,14-,16+/m1/s1

>  <InChiKey>
BCBXERYNRBHRDJ-AEKOTVAKSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18O12S

>  <Major_Isotope_Mass>
434.051897

>  <ALogP>
-0.4016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04395

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=1
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 C 5.1961 1.4999 0.0 0 CFG=2
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 6.0621 2.0 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O 4.3301 2.9999 0.0 0
M  V30 22 O 6.0621 3.0 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 12 16
M  V30 27 1 20 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HdxIZmgdTRTRbTtTRlTju{OVijjBjAhjBDcDiZP@ !B_`CW@h`Bu{vHoU_|oc~H@gx@uwuW_Xa}_`CW@kx?mGms~x`Bb@IJKu~VbKu~@Hc|b@H

>  <Molecule Name>
BTM04396

>  <Molecule Name 2>
BTM04396

>  <InChI>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15-,17+/m1/s1

>  <InChiKey>
RAGZUCNPTLULOL-MDRZDLKXSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20O9

>  <Major_Isotope_Mass>
368.110732

>  <ALogP>
0.2422

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04396

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=1
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 C 5.1961 1.4999 0.0 0 CFG=2
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 6.0621 2.0 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O 4.3301 2.9999 0.0 0
M  V30 22 O 6.0621 3.0 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 12 16
M  V30 27 1 20 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AH@@HdxIZmGdTRTRbTtTRlTZu{OVijjBjAhjBDcDiZP@ !Bo]\Bus}~@Gz}b@KW@h`?_kwW@Kz@okvHo]_|UpJHj\@PRc}~OwzVPGasoXb}us}~oX`

>  <Molecule Name>
BTM04397

>  <Molecule Name 2>
BTM04397

>  <InChI>
InChI=1S/C17H20O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15-,17+/m1/s1

>  <InChiKey>
ZHBZPCLRULAFBL-MDRZDLKXSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20O9

>  <Major_Isotope_Mass>
368.110732

>  <ALogP>
0.2422

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04397

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0 CFG=1
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 C 5.1961 1.4999 0.0 0 CFG=2
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 O 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 6.0621 2.0 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 O 6.0621 3.0 0.0 0
M  V30 22 N 4.3301 2.9999 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C 3.4641 2.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 O 2.598 3.9999 0.0 0
M  V30 29 O 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6 CFG=2
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15 CFG=1
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=1
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 12 16
M  V30 30 1 20 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fko`h@J`QIpRmgl~QQIQJISQQJqPyZZ}gkTuUAU@tUMABQbTmH@ !B_c~Ho]^}b@KW@da}?`CWoWx?bGqH?M_|_c~Ho_x@|watnM^}u{uUDDCIupI~OwRxu{u@rTho]K`

>  <Molecule Name>
BTM04398

>  <Molecule Name 2>
BTM04398

>  <InChI>
InChI=1S/C18H21NO10/c20-10-3-1-9(5-11(10)21)2-4-15(25)29-13-7-18(28,6-12(22)16(13)26)17(27)19-8-14(23)24/h1-5,12-13,16,20-22,26,28H,6-8H2,(H,19,27)(H,23,24)/t12-,13-,16-,18+/m1/s1

>  <InChiKey>
VEUCZAKYHYTQDD-FAELENHSSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)NCC(O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21NO10

>  <Major_Isotope_Mass>
411.116546

>  <ALogP>
-0.8454

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04398

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C=CC(=O)O[C@H]2[C@@H]([C@@H](C[C@@](C2)(O)C(=O)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1

>  <Precursor_InChIKey>
CWVRJTMFETXNAD-NCZKRNLISA-N

>  <Precursor_Major_Isotope_Mass>
354.095

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 3.8971 -2.9999 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 Br 3.8971 -4.4999 0.0 0
M  V30 6 C 2.598 -2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 Br 3.8971 1.5 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 O -1.299 -4.4999 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@IZ\gIZ`qBX`lQIf]]efvV\}FB@jjjih`@@ !BrKuH@g{__dCHo\b}_m}~W|b}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM04399

>  <Molecule Name 2>
BTM04399

>  <InChI>
InChI=1S/C12H11Br3O7/c13-3-1-5(15)6(2-4(3)14)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,16-18H,(H,19,20)

>  <InChiKey>
NOWXBBMHAYBAJM-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC(Br)=C(Br)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Br3O7

>  <Major_Isotope_Mass>
503.805489

>  <ALogP>
2.5152

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04399

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 O 10.3923 8.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Br 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\FHPHubYEEDddmLhildhiXpTDDUULuTuL@@@ !BupI~@M^}bOsW?M_|bKwWo]^}b@KW@hb}_`BH@m\Bb@I~@Hb}_`BH?H`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04400

>  <Molecule Name 2>
BTM04400

>  <InChI>
InChI=1S/C16H19Br2N3O7S/c17-7-4-12(8(18)3-11(7)22)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
PQHMUQJODHTZBR-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=CC(Br)=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O7S

>  <Major_Isotope_Mass>
554.931045

>  <ALogP>
0.6244

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04400

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Br 10.3923 8.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgkt^cv\FHPHebYEEDddmLhildhiXpTDDUULuTuL@@@ !B_`CW@h`Buwu~@Gx@u?rH?Hc|uwu~@M\B_c?W_Xb}uwu~O}\B_c?W_]]}u?sW?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM04401

>  <Molecule Name 2>
BTM04401

>  <InChI>
InChI=1S/C16H19Br2N3O7S/c17-7-3-8(18)12(4-11(7)22)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
HBVAWZFJBSVINT-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(O)=CC(=C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O7S

>  <Major_Isotope_Mass>
554.931045

>  <ALogP>
0.6244

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04401

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAgKt^cv\FHSDDDYEEEdeeDhildhiXsdDAUULuTuL@@@ !B_`CW@h`Buwu~@Gx@b@JH?Gx@bKvH?Hb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04402

>  <Molecule Name 2>
BTM04402

>  <InChI>
InChI=1S/C16H19Br2N3O7S/c17-7-3-11(22)12(4-8(7)18)29-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
QZXDPYZQFZQZJE-UHFFFAOYSA-N

>  <SMILES>
C=1(C(O)=CC(Br)=C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Br2N3O7S

>  <Major_Isotope_Mass>
554.931045

>  <ALogP>
0.6244

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04402

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(O)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C6H3Br3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

>  <Precursor_InChIKey>
XPUSKKJATQFMBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
327.7734

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 11.6913 1.4999 0.0 0
M  V30 15 C 14.2894 1.4999 0.0 0
M  V30 16 C 15.5884 3.7499 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 15.5884 2.2499 0.0 0
M  V30 19 N 7.7942 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 Cl 16.8874 1.4999 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 N 10.3923 -2.25 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 9.0932 -3.0 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 9.0932 -4.5 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 7.7942 -5.25 0.0 0
M  V30 32 O 10.3923 -5.25 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PHabHDBKH`jHrJJJJJGQKZIJZ[IJJV\R^QPEDAPQULuTuL@@@ !BupKWoWx@upI~Ox`Bu?sWoWx@bGwWo]_|b@I~Owx?u{wWo]_|_c}~O}^}bGwWoWx?u?q~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04403

>  <Molecule Name 2>
BTM04403

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(13(25)7-10)19-16(5-3-12(24)20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JWLZUSBUAZLJOK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04403

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 C 6.9282 4.4999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 9.5262 3.9999 0.0 0
M  V30 12 C 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 Cl 9.5262 2.9999 0.0 0
M  V30 15 C 10.3923 4.4999 0.0 0
M  V30 16 C 9.5262 5.9999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 10.3923 5.4999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 5.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Dn`Vagod\PHa`HDbKH`jHrJJJJJJqKZIJZ[IJJV\R^QPEDAPQULuTuL@@@ !B_c~H_]^}_c~H@m_|_c~H_]^}_`BHo]^}u?rH?Hc|u?rHo]^}_`BH?M_|bOsW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04404

>  <Molecule Name 2>
BTM04404

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(13(25)7-10)19-12(24)3-5-16(20(19)26)36-9-15(21(33)28-8-18(31)32)29-17(30)6-4-14(27)22(34)35/h1-3,5,7,14-15H,4,6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
FTDZWADFGJCYBD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04404

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 1.5 0.0 0
M  V30 2 C 5.1961 2.25 0.0 0
M  V30 3 C 5.1961 3.7499 0.0 0
M  V30 4 C 3.8971 1.4999 0.0 0
M  V30 5 C 6.4951 4.5 0.0 0
M  V30 6 C 3.8971 4.4999 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 C 6.4951 6.0 0.0 0
M  V30 10 C 2.598 3.7499 0.0 0
M  V30 11 Cl 1.299 1.5 0.0 0
M  V30 12 S 7.7942 2.25 0.0 0
M  V30 13 C 9.0932 4.5 0.0 0
M  V30 14 Cl 5.1961 6.75 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 10.3923 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C 6.4951 -3.0 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 -4.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 -5.25 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 3.8971 -4.5 0.0 0
M  V30 34 C 5.1961 -6.75 0.0 0
M  V30 35 O 6.4951 -7.5 0.0 0
M  V30 36 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 10
M  V30 37 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHaRHtBKH`JHrJJIQIQPjDqJJ[IJJVLRNQPP@TQQULuTuL@@@ !Bb@JH_Wx@_c~H@h`BuwvH_Wx@_`CW?Gx?b@I~O}^}u{vHo]_|u{u~@M_|b@KW?Gx@u{u~@M_|upKWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM04405

>  <Molecule Name 2>
BTM04405

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(14(26)7-10)19-12(24)3-4-13(25)20(19)36-9-16(21(33)28-8-18(31)32)29-17(30)6-5-15(27)22(34)35/h1-4,7,15-16H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
ZKWWUBVIMVLOFV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04405

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbCH`HHrJJJJJNKYIQJJ[IJJV\RN^PEDA@UULuTuL@@@ !B_c~Ho]^}_c~H?M_|_c~H_]^}bKu~@Gx?b@JH@gx@bOrHoXc|bKu~@Hc|u?rH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04406

>  <Molecule Name 2>
BTM04406

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-12-3-4-13(24)20(26)19(12)11-2-1-10(7-14(11)25)36-9-16(21(33)28-8-18(31)32)29-17(30)6-5-15(27)22(34)35/h1-4,7,15-16H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
LAZNFNMUNGZDGM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.1888

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04406

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.7499 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Cl 7.7942 6.75 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 12.9903 -2.25 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 14.2894 -2.9999 0.0 0
M  V30 32 O 11.6913 -3.0 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 8 10
M  V30 37 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebZ\FJ@Ln`Vagod\PHabHDbC@aJHrJJJJJNIKISJJ[IJJV\RNAPEDAAEULuTuL@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW?Hb}_`A~@Hc|upJHoWx@b@I~Oxb}u{vHoWx?bOq~Oxb}bKvH@h`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04407

>  <Molecule Name 2>
BTM04407

>  <InChI>
InChI=1S/C22H21Cl4N3O6S/c23-10-1-2-11(19-12(24)3-4-13(25)20(19)26)16(7-10)36-9-15(21(33)28-8-18(31)32)29-17(30)6-5-14(27)22(34)35/h1-4,7,14-15H,5-6,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
NJMHYJJBRZZACD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O6S

>  <Major_Isotope_Mass>
594.990517

>  <ALogP>
3.3162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04407

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 6.0621 3.9999 0.0 0
M  V30 6 C 5.1961 5.4999 0.0 0
M  V30 7 C 3.4641 5.5 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 4.4999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 Cl 2.598 6.0 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHaRHtbKHcpHbbLbbbTRTTlrJbTTvRTTlXd\B``XjjjjfZjZfD@@ !B_`BH@m\BbKu~@Gx@b@I~O}\BupI~@Ha}u{vH_X`B_c}~Oxa}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@ha}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04408

>  <Molecule Name 2>
BTM04408

>  <InChI>
InChI=1S/C22H22Cl5N3O6S/c23-9-1-2-10(11(24)5-9)18-19(26)12(25)6-15(20(18)27)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-15,19H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
BBKCEWNWNBQFDY-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(Cl)C=C2)Cl)C(C(=CC(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22Cl5N3O6S

>  <Major_Isotope_Mass>
630.967195

>  <ALogP>
2.5852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04408

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C=C2)Cl)=C(C(=CC=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-7(10(16)5-6)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <Precursor_InChIKey>
CXKIGWXPPVZSQK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
323.8833

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 11.6913 1.4999 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 Cl 14.2894 0.0 0.0 0
M  V30 20 C 15.5884 2.2499 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 6.4951 1.5 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 5.1961 2.25 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 5.1961 3.75 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDBKHarHRbLbbbbbaRbQfaTTvRTTlxdBr`JHBhJJfZjZf@@@ !BupKW_Wx@upI~Ox`BupKWoWx@uwvHo]\BupKW@gx?_c?Wo]^}bKwW@gx?u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04409

>  <Molecule Name 2>
BTM04409

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-2-9(18(10)26)17-19(27)11(24)6-12(25)20(17)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZKZAFOBJKIFTIF-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04409

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

>  <Precursor_InChIKey>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 4.3301 7.0 0.0 0
M  V30 19 C 3.4641 5.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbC@brHbbLbbbbbeTRtqbTTvRTTlxd|R`JHB`hjfZjZf@@@ !Bb@I~@Ha}bOsW?Gx?b@I~@Ha}_`CWoX`BbOsW?M_|bKu~@M^}bOrHoWx@bOsW?Hc|_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04410

>  <Molecule Name 2>
BTM04410

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-2-9(18(10)25)17-19(26)11(24)6-14(20(17)27)37-8-13(21(34)29-7-16(32)33)30-15(31)5-4-12(28)22(35)36/h1-3,6,12-13H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ACYJMXWXNIONHI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04410

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

>  <Precursor_InChIKey>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbrHBBLbbbbbeTQfrbTTvRTTlxd|b`JHB`bjfZjZf@@@ !B_`CW@h`B_`CW_Xa}_`CW?H`BupI~Owx@_`CWo]^}u?q~O}^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04411

>  <Molecule Name 2>
BTM04411

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-6-11(24)20(27)17(19(10)26)9-2-1-3-14(18(9)25)37-8-13(21(34)29-7-16(32)33)30-15(31)5-4-12(28)22(35)36/h1-3,6,12-13H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XZAXJIHXTOCJTQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04411

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

>  <Precursor_InChIKey>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 0.9999 0.0 0
M  V30 2 C 8.6602 1.4999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 C 9.5262 2.9999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 10.3923 2.4999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 11.2583 2.9999 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 7.7942 0.0 0.0 0
M  V30 25 N 6.9282 -1.4999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 3.4641 -1.4999 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 2.598 -1.9999 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.4999 0.0 0
M  V30 35 C 2.598 -2.9999 0.0 0
M  V30 36 O 3.4641 -3.4999 0.0 0
M  V30 37 O 1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHabHDbCHbpHbbLbbbbbeTVTqbTTvRTTlxd|R`JHB`hjfZjZf@@@ !BupKW_Wx@upI~Ox`BupKWoWx@uwvHo]\BupI~Owx?u{wWoXb}upKWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04412

>  <Molecule Name 2>
BTM04412

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-2-9(17-18(26)11(24)6-12(25)19(17)27)20(10)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QPDSIQPLTJHDJR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04412

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

>  <Precursor_InChIKey>
RVWLHPJFOKUPNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -6.9282 -1.4999 0.0 0
M  V30 28 C -7.7942 0.0 0.0 0
M  V30 29 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 9 11
M  V30 30 2 19 21
M  V30 31 2 22 23
M  V30 32 2 25 27
M  V30 33 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekhPN@@@DBNIMKDfyYm^yYyvqEDbjfaemcfjjjh@@@@B@@@@ !B_`CW@hc|bKu~`OC|upJH_Hb}_hC~@Gx?bOrHo]^}_c~H@gx?bGwW_Xb}bOq~Owx?bGwWoXb}_c|

>  <Molecule Name>
BTM04413

>  <Molecule Name 2>
BTM04413

>  <InChI>
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)

>  <InChiKey>
BUCREAQPYGLZLI-UHFFFAOYSA-N

>  <SMILES>
C12=C3C4=CC=C1C=CC=C2C=CC3=C(C=C4)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18O7

>  <Major_Isotope_Mass>
394.105253

>  <ALogP>
1.8756

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04413

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIJNHUAPTJVVNQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C4=CC=C1C=CC=C2C=CC3=C(C=C4)O

>  <Precursor_InChI>
InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H

>  <Precursor_InChIKey>
BIJNHUAPTJVVNQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 4.5 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Br 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 Br 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 3.4641 4.5 0.0 0
M  V30 16 C 4.3301 3.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 Br 3.4641 5.5 0.0 0
M  V30 20 C 2.598 4.0 0.0 0
M  V30 21 C 3.4641 2.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Br 1.732 2.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@@ndVFi`XRZPLP`HdqCLQKDNqLbbbbTRQfbbRftrrrbegBaPtDQQTEPSCUTuL@@@ !B_c~Ho]]}b@I~O}\B_c~HoXb}uwwWo]^}bOsW?Gx?bKu~@Gx@u{wWoX`BupJH@gx?_`BHoWx@u{vH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04414

>  <Molecule Name 2>
BTM04414

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-15(10(24)5-9)37-19-11(25)6-12(26)20(18(19)27)38-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
NGENQRRUACOKMM-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.2068

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04414

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Br 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 O 6.9282 5.5 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 6.0621 6.0 0.0 0
M  V30 12 Br 8.6602 4.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 6.0621 7.0 0.0 0
M  V30 15 C 5.1961 5.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Br 6.9282 7.4999 0.0 0
M  V30 18 C 5.1961 7.5 0.0 0
M  V30 19 C 4.3301 6.0 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 4.3301 7.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Br 3.4641 7.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@LadVNe`XRZPLPcDDBMLPKDfqLbbbfbRtrbTvTRfJRbegDbUTDQEPTEDtuTuL@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|bOrH@m^}bKu~@M\B_c~H@h`Bu{u~@Gx@upJH@m\Bb@I~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04415

>  <Molecule Name 2>
BTM04415

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(10(24)5-9)37-20-11(25)6-15(18(26)19(20)27)38-8-13(21(34)29-7-17(32)33)30-16(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WONLKQOITRPHAA-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04415

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 5.1961 4.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 C 10.3923 2.4999 0.0 0
M  V30 14 C 9.5262 3.9999 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 Br 10.3923 1.4999 0.0 0
M  V30 17 C 11.2583 2.9999 0.0 0
M  V30 18 C 10.3923 4.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 11.2583 3.9999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 Br 12.1243 4.4999 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@BidVAe`XRZPLPcDDqM@csDZqLbbbfbQbTRvbRffrRbegDdVTDQEAPQULuTuL@@@ !Bb@I~@Hb}upJH@gx?b@I~@Hb}u{vHoWx?u?rH@hb}uwwW_Xb}u?rH@gx?u{vHo]^}bKu~Ox`B_c~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04416

>  <Molecule Name 2>
BTM04416

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(10(24)5-9)37-20-15(6-11(25)18(26)19(20)27)38-8-13(21(34)29-7-17(32)33)30-16(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
USVWQBNLMBHREG-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04416

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 4.4999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Br 10.3923 5.4999 0.0 0
M  V30 6 C 9.5262 6.9999 0.0 0
M  V30 7 O 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 Br 10.3923 7.4999 0.0 0
M  V30 10 C 8.6602 7.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Br 6.9282 7.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Br 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPLPcDDqMLQsDRBLbbbfbQfbvRTRbfrRbegD`TTDQEA@UULuTuL@@@ !B_c~Ho]]}bOq~O}_|_c~Ho]]}u{wWo]_|_c}~@M^}u{u~O}^}u?sWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}u?sW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04417

>  <Molecule Name 2>
BTM04417

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-10-5-9(1-3-15(10)37-20-12(25)6-11(24)18(26)19(20)27)38-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KWXFZCHKFGYNIG-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04417

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.4999 0.0 0
M  V30 2 C 4.3301 4.0 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 Br 3.4641 5.5 0.0 0
M  V30 6 C 2.598 4.0 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 Br 1.732 4.5 0.0 0
M  V30 10 C 2.598 3.0 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 Br 3.4641 1.5 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 6.0621 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 7.7942 3.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Br 8.6602 4.4999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@JidVAe`XRZPLPcDDqMLQpHJqLbbbfbQfbRrTrbfrRbegD`RTDQEAAEULuTuL@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|b@JH@hb}_`A~Ox`BbOrHoWx@_c~H@hb}u{vH@m\B_c}~@Hb}bKvH@gx?bKwWoXb}_c~H@gx@bKt

>  <Molecule Name>
BTM04418

>  <Molecule Name 2>
BTM04418

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-14(37-20-11(25)6-10(24)18(26)19(20)27)15(5-9)38-8-13(21(34)29-7-17(32)33)30-16(31)4-2-12(28)22(35)36/h1,3,5-6,12-13H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
QBICZFLAKRLMTP-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(C=C(Br)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04418

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Br 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 Br 8.6602 4.4999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 3.9999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 Br 10.3923 1.4999 0.0 0
M  V30 23 C 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 4.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 11.2583 3.9999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 Br 12.1243 4.4999 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\NF@GBdYLa`XRZPLP`HXqKLRkD^qLbbbbTJRbfTTRfqRRfegBgVtDQQUPSPMETuL@@@ !Bu{wW?Gx?_`CW_Xb}uwvH?M_|_c}~@M^}u{vH@m\Bu?q~Oxb}uwu~@Gx@u{wWoWx?bOrH@gx?bKu~@M^}bOsW?Hc|_`BHoWx?b@H

>  <Molecule Name>
BTM04419

>  <Molecule Name 2>
BTM04419

>  <InChI>
InChI=1S/C22H20Br5N3O7S/c23-9-1-3-15(10(24)5-9)37-19-12(26)6-11(25)18(27)20(19)38-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
STCUOYHATINCGP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br5N3O7S

>  <Major_Isotope_Mass>
864.693881

>  <ALogP>
5.0794

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04419

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 5.4999 0.0 0
M  V30 2 C 4.3301 5.9999 0.0 0
M  V30 3 C 5.1961 5.5 0.0 0
M  V30 4 C 4.3301 6.9999 0.0 0
M  V30 5 O 5.1961 4.4999 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 C 5.1961 7.5 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 C 6.0621 7.0 0.0 0
M  V30 10 Br 5.1961 8.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Br 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Br 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Br 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Br 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelRImhTZVPLRSDLqGLPHHRqBlSHhhddhXiidmheEMdeEKFAOHhHHfjjjjfZjZfD@@ !B_`CW@h`Bu{u~@Gx@upJH?Hc|_`CW_X`BupI~O}\B_`CW_]^}upKW?Gx@upJH?M^}bKu~@Gx?upKW@m^}_`CW@hc|upI~@M]}_c?W@`

>  <Molecule Name>
BTM04420

>  <Molecule Name 2>
BTM04420

>  <InChI>
InChI=1S/C22H21Br6N3O7S/c23-8-1-3-12(9(24)5-8)38-19-16(26)15(25)17(27)20(18(19)28)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11,16,20H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HQTCBQPOFUDUIV-UHFFFAOYSA-N

>  <SMILES>
BrC1C(OC2=C(Br)C=C(Br)C=C2)=C(Br)C(C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br6N3O7S

>  <Major_Isotope_Mass>
944.620044

>  <ALogP>
3.5591

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04420

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H4Br6O/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4H

>  <Precursor_InChIKey>
YESDYWNWEVPOLZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
637.5362

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Br 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 Br 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 Br -0.866 1.0 0.0 0
M  V30 17 C -1.732 -0.5 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 O 3.4641 2.5 0.0 0
M  V30 20 C 4.3301 1.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C 4.3301 3.0 0.0 0
M  V30 23 O 4.3301 0.0 0.0 0
M  V30 24 C 5.1961 1.5 0.0 0
M  V30 25 Br -2.598 -1.9999 0.0 0
M  V30 26 C 4.3301 4.0 0.0 0
M  V30 27 C 5.1961 2.5 0.0 0
M  V30 28 O 6.0621 0.9999 0.0 0
M  V30 29 O 3.4641 4.5 0.0 0
M  V30 30 O 5.1961 4.5 0.0 0
M  V30 31 O 6.0621 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 8 10
M  V30 32 1 18 21
M  V30 33 1 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPAJ@FMDfmckg`LPcDDqOLP[DrJJJZIFIQJ[JISZKbRHkiZBHb`hJJjihH@@ !Bu?sWoWx@_c?W?Hc|u?sWoWx@bGu~@H`B_c?W?Gx@bGvH_[^}_hA~O}_|bOrw?Ha}u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM04421

>  <Molecule Name 2>
BTM04421

>  <InChI>
InChI=1S/C18H13Br5O8/c19-5-1-2-8(6(20)3-5)29-15-9(4-7(21)10(22)11(15)23)30-18-14(26)12(24)13(25)16(31-18)17(27)28/h1-4,12-14,16,18,24-26H,(H,27,28)

>  <InChiKey>
JYFLFMGBSUWCAK-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13Br5O8

>  <Major_Isotope_Mass>
751.652728

>  <ALogP>
5.9544

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04421

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNZHBUPVHNJGJG-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H

>  <Precursor_InChIKey>
LNZHBUPVHNJGJG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
575.6206

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 11.6913 6.0 0.0 0
M  V30 8 S 10.3923 2.25 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 6.4951 4.5 0.0 0
M  V30 11 C 7.7942 2.25 0.0 0
M  V30 12 Cl 12.9903 6.75 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 6.4951 6.0 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 Cl 6.4951 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 3.8971 1.5 0.0 0
M  V30 23 C 7.7942 -2.25 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 11.6913 1.5 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 12.9903 2.25 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0
M  V30 32 O 12.9903 3.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 3.8971 -4.5 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Lah^io`\RPHc`HtbKHaJHjbLbbbTTRtVrTVTtvRTTlXD|b`H`J`bjfZjZf@@@ !Bu{wW?Gx?uwu~@M]}upI~Oxc|u?q~O}^}bKu~@Gx@upKW@m\Bu{u~@Gx@u?rH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04422

>  <Molecule Name 2>
BTM04422

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-14(27)20(10-5-12(25)13(26)6-11(10)24)17(4-9)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
JVUUSNPWCMORKO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04422

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 10.3923 5.4999 0.0 0
M  V30 8 Cl 9.5262 2.9999 0.0 0
M  V30 9 C 10.3923 4.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Cl 11.2583 5.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHcbHtbCH`HHbbLbbbTTQbJRrbTTvRTTlXD\|`H`J@jjfZjZf@@@ !B_`BH@m_|_`BHoWx@b@KW?Gx?b@KW@m^}bGvH_X`Bb@JHoXb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04423

>  <Molecule Name 2>
BTM04423

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-13(26)20(14(27)4-9)10-5-17(12(25)6-11(10)24)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PHYHAPDRLUDPHX-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C2=C(C=C(C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04423

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 C 6.9282 7.4999 0.0 0
M  V30 8 Cl 8.6602 5.5 0.0 0
M  V30 9 C 7.7942 7.0 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 6.9282 8.4999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHcbHtbCH`JHbBLbbbTTQbJVRbTTvRTTlXD\|`H`J@jjfZjZf@@@ !BbGu~Oxc|bKwW_Xb}_c~H?M_|_c~H?Gx@u{wWoWx?_c?W_]_|uwwW?Gx?uwvHo]]}_c?W?Gx?uwwW_]\Bu?q~Owx@uwu~O}_|

>  <Molecule Name>
BTM04424

>  <Molecule Name 2>
BTM04424

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-13(26)20(14(27)4-9)10-5-12(25)17(6-11(10)24)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KVQADWYLESPOHY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04424

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 7.7942 3.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 4.0 0.0 0
M  V30 5 C 9.5262 3.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 C 8.6602 4.5 0.0 0
M  V30 8 Cl 10.3923 2.5 0.0 0
M  V30 9 C 9.5262 4.0 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 9.5262 1.0 0.0 0
M  V30 12 Cl 8.6602 5.5 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 0.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 8.6602 -0.4999 0.0 0
M  V30 18 Cl 10.3923 -0.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 8.6602 -1.4999 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 C 6.9282 -1.5 0.0 0
M  V30 24 O 5.1961 -1.4999 0.0 0
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 O 6.0621 -1.9999 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 C 3.4641 -1.4999 0.0 0
M  V30 31 C 8.6602 -3.5 0.0 0
M  V30 32 O 2.598 -1.9999 0.0 0
M  V30 33 O 4.3301 -1.9999 0.0 0
M  V30 34 N 9.5262 -3.0 0.0 0
M  V30 35 C 8.6602 -4.5 0.0 0
M  V30 36 O 7.7942 -5.0 0.0 0
M  V30 37 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHcbHtbC@bJHrbLbbbTTQbrRVfTTvRTTlXD\B`H`JBJjfZjZf@@@ !Bu{wW@gx?uwu~@M]}upI~Oxc|u?q~Oxb}_`A~@H`BupKW@hb}_`BH@gx?bKwWoXb}_c~H?Gx?bKvHoXc|b@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04425

>  <Molecule Name 2>
BTM04425

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-3-13(26)20(14(27)4-9)10-5-11(24)12(25)6-17(10)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RZGAXFNGVMWOFW-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04425

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 4.0 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 Cl 5.1961 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 C 7.7942 5.9999 0.0 0
M  V30 11 C 6.0621 5.9999 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 Cl 8.6602 5.4999 0.0 0
M  V30 14 C 7.7942 6.9999 0.0 0
M  V30 15 C 6.0621 7.0 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C 6.9282 7.4999 0.0 0
M  V30 18 Cl 5.1961 7.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 6.9282 8.4999 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPHcbHtBCHbJHrbLbbbTTQbVRVfTTvRTTlXD\B`H`JBJjfZjZf@@@ !BbGu~Ox`BbKwW_Xb}_c~H@m\B_c~H?Gx@u{wWoXb}_c}~Oxc|u{vHoWx@bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04426

>  <Molecule Name 2>
BTM04426

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-13(25)12(24)5-10(11)20-14(26)3-9(4-15(20)27)37-8-17(21(34)29-7-19(32)33)30-18(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DIJUOBNFXXIFPA-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04426

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 6.0 0.0 0
M  V30 2 C 3.4641 5.5 0.0 0
M  V30 3 C 3.4641 4.5 0.0 0
M  V30 4 C 4.3301 5.9999 0.0 0
M  V30 5 Cl 2.598 4.0 0.0 0
M  V30 6 C 4.3301 3.9999 0.0 0
M  V30 7 C 5.1961 5.4999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 6.0621 3.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 7 8
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHarHBBLhcHhhlehhihTmDhildhiXqqyEA@TuUUUSMUMSB@@@ !BupI~@M^}b@KW?M_|u{wWo]\Bu{u~@Gx?u?rH@m_|u{u~@M\BupKWo]\B_c}~@Hb}u{vH@m\BupI~@M^}upI~O}\Bu{u~@H`BupH

>  <Molecule Name>
BTM04427

>  <Molecule Name 2>
BTM04427

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-12(26)5-13(27)20(19(18)28)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,12,14-15,20H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ULDRSMREGGDROU-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.1222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04427

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C2=C(C=C(C(=C2)Cl)Cl)Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H

>  <Precursor_InChIKey>
QXZHEJWDLVUFFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Br 5.1961 2.5 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 2.4999 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 11.2583 2.9999 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Br 12.1243 2.4999 0.0 0
M  V30 26 C 11.2583 3.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Br 12.1243 4.4999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Hnl]FehTZVPLPcDXqALQPHFqKlSHhhiildeEDdhiimeeEKNIBihHbJjB`fajjZf@@@ !B@m\@_kwW?Hc|us}~@m\@_kwW_]_|us}~@Gy}upKW@h`?_`KW@Gx@_gwW@Gy}u?sW?H`Bus}~?M\@_gwW_]\?_c}~@m^}bGwW?M\?_`

>  <Molecule Name>
BTM04428

>  <Molecule Name 2>
BTM04428

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-2-1-8(5-10(9)24)38-19-17(27)15(25)16(26)18(28)20(19)39-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JUJNJMQIEHZXSM-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04428

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Br 12.9903 3.7499 0.0 0
M  V30 14 C 12.9903 8.25 0.0 0
M  V30 15 C 9.0932 0.0 0.0 0
M  V30 16 C 14.2894 8.9999 0.0 0
M  V30 17 C 11.6913 9.0 0.0 0
M  V30 18 N 7.7942 -0.75 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 14.2894 10.4999 0.0 0
M  V30 21 C 11.6913 10.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 Br 15.5884 11.2499 0.0 0
M  V30 26 C 12.9903 11.25 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 Br 12.9903 12.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@HnlUFehTZVPLPcDXqA@`sDFqKlSHhhiiddmEDdhiimeeEKNIBihHbJjB`fajjZf@@@ !BbGu~Ox`Bu{vH_Wx@bGu~Ox`Bb@KWoXa}bGu~Ox`B_c?WoXa}bKvHo]_|b@I~Oxc|_c}~@M^}u{vH_]_|_c?WoXa}u{u~O}_|_`CWoP

>  <Molecule Name>
BTM04429

>  <Molecule Name 2>
BTM04429

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-2-1-8(5-10(9)24)38-19-16(26)15(25)17(27)20(18(19)28)39-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PBNJKYCSQAZSJA-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.7004

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04429

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 Br 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 5.1961 5.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 5.1961 7.5 0.0 0
M  V30 21 C 4.3301 6.0 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Br 5.1961 8.5 0.0 0
M  V30 26 C 4.3301 7.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Br 3.4641 7.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@HnlQFehTZVPLPcDXBMLRsDFqKlSHhhihddmMDdhiimeeEKNIBihHbJjB`fajjZf@@@ !Bu?sWoWx@_c?W?H`Bu?sWoWx@bGu~@M_|u?rH@m^}_`BH_Wx@upKW@h`Bu?rH@m]}_`A~@Ha}_`CW?H`Bb@JH_Xa}_`A~Ox`B_`BH_P

>  <Molecule Name>
BTM04430

>  <Molecule Name 2>
BTM04430

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-2-1-8(5-10(9)24)38-19-15(25)17(27)20(18(28)16(19)26)39-7-12(21(35)30-6-14(33)34)31-13(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
QLNJRAIXEZZYOD-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(C(Br)=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.7004

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04430

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.5884 11.2499 0.0 0
M  V30 2 C 14.2894 10.4999 0.0 0
M  V30 3 C 12.9903 11.2499 0.0 0
M  V30 4 C 14.2894 8.9999 0.0 0
M  V30 5 Br 12.9903 12.7499 0.0 0
M  V30 6 C 11.6913 10.4999 0.0 0
M  V30 7 Br 15.5884 8.2499 0.0 0
M  V30 8 C 12.9903 8.2499 0.0 0
M  V30 9 Br 10.3923 11.25 0.0 0
M  V30 10 C 11.6913 8.9999 0.0 0
M  V30 11 Br 12.9903 6.7499 0.0 0
M  V30 12 O 10.3923 8.25 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 5.9999 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 11.6913 4.4999 0.0 0
M  V30 18 Br 7.7942 3.75 0.0 0
M  V30 19 C 10.3923 3.7499 0.0 0
M  V30 20 S 10.3923 2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Fel]ImhTZVPLPcDXqALQSDbqL`cHhhiimeDeBdheEMdeEKNI@dhHbJ`BJjfZjZf@@@ !Bb@I~@Ha}u?rH@gx?b@I~@Ha}bGvH@ha}b@I~Oxb}bKvH?Gx?bGvH@ha}b@I~Oxa}u{vH_Wx?bOq~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM04431

>  <Molecule Name 2>
BTM04431

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-5-8(38-20-18(27)16(25)15(24)17(26)19(20)28)1-3-12(9)39-7-11(21(35)30-6-14(33)34)31-13(32)4-2-10(29)22(36)37/h1,3,5,10-11H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ACVGJLDWYOWFAJ-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04431

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 12.75 0.0 0
M  V30 2 C 7.7942 11.25 0.0 0
M  V30 3 C 6.4951 10.5 0.0 0
M  V30 4 C 9.0932 10.5 0.0 0
M  V30 5 Br 5.1961 11.25 0.0 0
M  V30 6 C 6.4951 9.0 0.0 0
M  V30 7 Br 10.3923 11.2499 0.0 0
M  V30 8 C 9.0932 9.0 0.0 0
M  V30 9 Br 5.1961 8.25 0.0 0
M  V30 10 C 7.7942 8.25 0.0 0
M  V30 11 Br 10.3923 8.25 0.0 0
M  V30 12 O 7.7942 6.75 0.0 0
M  V30 13 C 9.0932 6.0 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 10.3923 3.7499 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Br 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@Fel]ImhTZVPLPcDXqALQSDbBBlSHhhiimeDeLeheEMdeEKNI@dhHbJ`BJjfZjZf@@@ !Bu{u~O}_|bGwWoWx@u{u~O}_|u?sWo]_|u{u~@M\BupKW_Wx@upKW?M]}upI~O}]}bKwW_Wx?upI~O}]}uwwW?M\B_c}~@M]}_c?W@`

>  <Molecule Name>
BTM04432

>  <Molecule Name 2>
BTM04432

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-2-1-8(38-20-18(27)16(25)15(24)17(26)19(20)28)5-12(9)39-7-11(21(35)30-6-14(33)34)31-13(32)4-3-10(29)22(36)37/h1-2,5,10-11H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
GBIHDXXFLNQWIQ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.7004

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04432

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC(=CC=C1Br)OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

>  <Precursor_InChIKey>
OUEYHQIMJGHOQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 11.6913 1.4999 0.0 0
M  V30 16 C 14.2894 1.4999 0.0 0
M  V30 17 Cl 14.2894 5.9999 0.0 0
M  V30 18 C 15.5884 3.7499 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 14.2894 0.0 0.0 0
M  V30 21 C 15.5884 2.2499 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 O 11.6913 0.0 0.0 0
M  V30 26 N 10.3923 -2.25 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 C 11.6913 -3.0 0.0 0
M  V30 30 C 6.4951 -4.5 0.0 0
M  V30 31 C 11.6913 -4.5 0.0 0
M  V30 32 C 5.1961 -5.25 0.0 0
M  V30 33 O 12.9903 -5.25 0.0 0
M  V30 34 O 10.3923 -5.25 0.0 0
M  V30 35 N 3.8971 -4.5 0.0 0
M  V30 36 C 5.1961 -6.75 0.0 0
M  V30 37 O 6.4951 -7.5 0.0 0
M  V30 38 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDBKHarHBbLhcHhhhhhThhcCBhildhiYqIDU@TPEQEESMUMS@@@@ !BupKW_Wx@upI~Ox`BupKWoWx@uwvHo]\Bu?sW@gx?bOq~O}^}u{vHo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04433

>  <Molecule Name 2>
BTM04433

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(27)16(8)17-19(28)10(25)5-11(26)20(17)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HSQZHBBKZYEQJN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04433

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 Cl 4.3301 3.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 4.3301 7.0 0.0 0
M  V30 20 C 3.4641 5.5 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbC@brH|bDhcHhhhhiUEEhSDhildhiYqHEe@TPEDTUSMUMS@@@@ !B@ha}b@A~@h`?_`KW@hb}b@A~_Xb}upJH?H`?_`KWOwx@_kvHo]_|b@A~oX`BbC}~@hb}b@A~oX`BbOrH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM04434

>  <Molecule Name 2>
BTM04434

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(26)16(8)17-19(27)10(25)5-13(20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
HVNQAEWFZZYGTO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04434

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 3.9999 0.0 0
M  V30 2 C 9.5262 2.9999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 10.3923 2.4999 0.0 0
M  V30 5 C 8.6602 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 11.2583 2.9999 0.0 0
M  V30 8 C 10.3923 1.4999 0.0 0
M  V30 9 Cl 7.7942 0.9999 0.0 0
M  V30 10 C 9.5262 0.9999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 9.5262 0.0 0.0 0
M  V30 14 Cl 8.6602 4.4999 0.0 0
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.0621 2.9999 0.0 0
M  V30 18 Cl 6.9282 5.4999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrH|BHhcHhhhhiUECEUDhildhiYqHDe@TPEDQUSMUMS@@@@ !BbKvH?Gx?bKu~@M^}bKvH@gx?bOsW@hb}bKu~@M^}_`BH@m\BupKWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04435

>  <Molecule Name 2>
BTM04435

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-3-13(16(18(8)26)17-19(27)9(24)5-10(25)20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AOKUEROCFUHHFI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04435

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrH|bH`cHhhhhiUECCeDhildhiYqHDe@TPEDQUSMUMS@@@@ !B_`CW?Hc|_`CW_Xa}_`CW?H`BupI~Owx@_`CWoXa}u{wW?Gx?u{wW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04436

>  <Molecule Name 2>
BTM04436

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-3-13(20(28)16(8)17-18(26)9(24)5-10(25)19(17)27)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
ZMZRADCMNXYFCI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04436

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 12.9903 3.7499 0.0 0
M  V30 4 C 14.2894 1.4999 0.0 0
M  V30 5 C 14.2894 4.4999 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 14.2894 0.0 0.0 0
M  V30 8 C 15.5884 2.2499 0.0 0
M  V30 9 Cl 14.2894 5.9999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 Cl 16.8874 4.4999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 12.9903 6.7499 0.0 0
M  V30 17 C 10.3923 6.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 5.1961 -2.2499 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 C 3.8971 -2.9999 0.0 0
M  V30 33 O 14.2894 -2.9999 0.0 0
M  V30 34 O 11.6913 -3.0 0.0 0
M  V30 35 N 2.598 -2.2499 0.0 0
M  V30 36 C 3.8971 -4.5 0.0 0
M  V30 37 O 5.1961 -5.25 0.0 0
M  V30 38 O 2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbpH|bDhcHhhhhiUELhSDhildhiYqHEe@TPEDTUSMUMS@@@@ !BupKWoWx@upI~Ox`BupKWoWx@uwvHo]_|u?q~Ox`B_c?Wo]^}bKwW?M^}_`CW?H`BupI~@M^}_`CW?M\Bu{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04437

>  <Molecule Name 2>
BTM04437

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)20(16(8)17-18(27)10(25)5-11(26)19(17)28)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OUZHNVRFDROBMG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04437

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 Cl 8.6602 4.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHbrH|bH`cJHrJJJJJUQPsHjIQSYIQRsbPIJ@hajjjjifjfia@@@ !B_`CW?Hc|_`CW_Xa}_`CW?H`B_c?W@gx@bGwW_Wx@uwu~O}\Bu?sW_Wx?uwvH_]_|bOq~Owx@uwwW_]\B_c?W_Xa}uwu~O}\B_`CW_P

>  <Molecule Name>
BTM04438

>  <Molecule Name 2>
BTM04438

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(24)18(27)15(17(7)26)16-19(28)9(25)4-12(20(16)29)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-12,19H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
JVUOHGJUTPBULN-UHFFFAOYSA-N

>  <SMILES>
C1(C=2C(C(=CC(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.7866

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04438

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2Cl)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H

>  <Precursor_InChIKey>
XYHVYEUZLSYHDP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 5.1961 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Cl 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 Cl 9.5262 3.9999 0.0 0
M  V30 18 C 10.3923 2.4999 0.0 0
M  V30 19 Cl 7.7942 0.9999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 N 6.9282 -0.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0
M  V30 23 Cl 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 Cl 9.5262 0.0 0.0 0
M  V30 26 C 6.9282 -1.5 0.0 0
M  V30 27 O 5.1961 -1.4999 0.0 0
M  V30 28 N 4.3301 0.0 0.0 0
M  V30 29 O 6.0621 -2.0 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 3.4641 -0.4999 0.0 0
M  V30 32 C 7.7942 -3.0 0.0 0
M  V30 33 C 3.4641 -1.4999 0.0 0
M  V30 34 C 8.6602 -3.5 0.0 0
M  V30 35 O 2.598 -1.9999 0.0 0
M  V30 36 O 4.3301 -2.0 0.0 0
M  V30 37 N 9.5262 -3.0 0.0 0
M  V30 38 C 8.6602 -4.5 0.0 0
M  V30 39 O 7.7942 -5.0 0.0 0
M  V30 40 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BmbUcd\V^PH`bHXbAHaPHBbDhajHFbLbbbffrTRbbffRefrRbegDfWTDQEPTQTTsUSTp@@@ !B_`CW@hc|u{u~@Hb}_`CW?Hc|b@I~@Hb}bOsW@hc|bKu~@M^}_`BHoWx@b@KW@m\Bb@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04439

>  <Molecule Name 2>
BTM04439

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)15(26)12(14(6)25)13-16(27)17(28)18(29)19(30)20(13)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
LHPPGEDMGWCPDQ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.9738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04439

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 Cl 11.6913 9.0 0.0 0
M  V30 20 C 14.2894 9.0 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 16.8874 6.0 0.0 0
M  V30 24 C 15.5884 8.25 0.0 0
M  V30 25 Cl 14.2894 10.5 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BmbUcd\V^PH`bHXbA@`rHBbDhajHFbLbbbffRTVbbffRefrRbegDfWTDQEPTQTTsUSTp@@@ !B_`BH@m_|bKu~@M^}_`BH?M_|upJHoWx@_`CWoX`Bb@KW?Gx?u?rHoWx@_`CWo]^}bOsW@h`B_`BHoWx@b@JH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04440

>  <Molecule Name 2>
BTM04440

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)15(26)12(14(6)25)13-16(27)18(29)19(30)20(17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
GZPBYIFJKWYUPN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.9738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04440

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.9903 8.2499 0.0 0
M  V30 18 C 11.6913 10.4999 0.0 0
M  V30 19 Cl 7.7942 8.25 0.0 0
M  V30 20 C 9.0932 10.5 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 Cl 12.9903 11.2499 0.0 0
M  V30 24 C 10.3923 11.25 0.0 0
M  V30 25 Cl 7.7942 11.25 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 9
M  V30 41 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@BmbUcd\V^PH`bHXBMH`rHBbDhajHFbLbbbfbRTQbbffRefrRbeg@fWTDPUPTQTTsUSTp@@@ !BbGvH@gx?_`BHo]]}bKu~Oxc|u?q~Oxa}bKu~@M]}_c~H@m_|b@KW@gx?bGu~@Gx@uwvHo]]}_c?W?Gx?uwwW_]_|upI~Owx@uwu~O}\B

>  <Molecule Name>
BTM04441

>  <Molecule Name 2>
BTM04441

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)15(26)12(14(6)25)13-16(27)18(29)20(19(30)17(13)28)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
RFNYJNYUCPWCLZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.8464

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04441

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 0.9999 0.0 0
M  V30 2 C 10.3923 1.4999 0.0 0
M  V30 3 C 10.3923 2.4999 0.0 0
M  V30 4 C 9.5262 0.9999 0.0 0
M  V30 5 Cl 11.2583 2.9999 0.0 0
M  V30 6 C 9.5262 2.9999 0.0 0
M  V30 7 Cl 9.5262 0.0 0.0 0
M  V30 8 C 8.6602 1.4999 0.0 0
M  V30 9 Cl 9.5262 3.9999 0.0 0
M  V30 10 C 8.6602 2.4999 0.0 0
M  V30 11 Cl 7.7942 0.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 Cl 6.9282 5.4999 0.0 0
M  V30 20 C 6.0621 4.0 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Cl 5.1961 2.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 6.9282 -0.5 0.0 0
M  V30 25 C 5.1961 -0.4999 0.0 0
M  V30 26 C 6.9282 -1.5 0.0 0
M  V30 27 O 5.1961 -1.4999 0.0 0
M  V30 28 N 4.3301 0.0 0.0 0
M  V30 29 O 6.0621 -1.9999 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 3.4641 -0.4999 0.0 0
M  V30 32 C 7.7942 -3.0 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 8.6602 -3.5 0.0 0
M  V30 35 O 1.732 -0.4999 0.0 0
M  V30 36 O 2.598 1.0 0.0 0
M  V30 37 N 9.5262 -3.0 0.0 0
M  V30 38 C 8.6602 -4.5 0.0 0
M  V30 39 O 7.7942 -5.0 0.0 0
M  V30 40 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@`aJHjbLbbbffvbbfbQtRbfrRbegDdVTDQEADQUTsUSTp@@@ !BbKvH@gx?_`BH_]^}bGvH@gx?_c~HoWx?b@KWoXb}_`BHoWx?b@JH@h`B_`BH@m\BbKwWoWx@_c~H@hc|bKu~@H`Bu?rH?Gx@bKu~Ox`B

>  <Molecule Name>
BTM04442

>  <Molecule Name 2>
BTM04442

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-7(24)20(13(14(6)25)12-15(26)17(28)19(30)18(29)16(12)27)40-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
WTOICDKRZLJJKH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.9738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04442

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 8.9999 0.0 0
M  V30 2 C 15.5884 8.2499 0.0 0
M  V30 3 C 14.2894 8.9999 0.0 0
M  V30 4 C 15.5884 6.7499 0.0 0
M  V30 5 Cl 14.2894 10.4999 0.0 0
M  V30 6 C 12.9903 8.25 0.0 0
M  V30 7 Cl 16.8874 5.9999 0.0 0
M  V30 8 C 14.2894 5.9999 0.0 0
M  V30 9 Cl 11.6913 9.0 0.0 0
M  V30 10 C 12.9903 6.7499 0.0 0
M  V30 11 Cl 14.2894 4.4999 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 C 10.3923 6.7499 0.0 0
M  V30 14 C 11.6913 4.4999 0.0 0
M  V30 15 Cl 10.3923 8.25 0.0 0
M  V30 16 C 9.0932 6.0 0.0 0
M  V30 17 Cl 12.9903 3.7499 0.0 0
M  V30 18 C 10.3923 3.7499 0.0 0
M  V30 19 Cl 7.7942 6.75 0.0 0
M  V30 20 C 9.0932 4.5 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\FI@NmbUcd\V^PH`bHXbAHaRH\b@haJHJBLbbbffvbbffJTRbfrRbegDdVTDQEADQUTsUSTp@@@ !Buwu~O}_|bGwW_Wx@uwu~O}_|u?sW_]\B_c}~@M]}bGwW_]_|_c}~O}]}_c?W_Xa}upJH@gx?_`CW_]]}u?q~O}]}bGwW_Wx?upI~@M]}

>  <Molecule Name>
BTM04443

>  <Molecule Name 2>
BTM04443

>  <InChI>
InChI=1S/C22H17Cl8N3O6S/c23-6-3-9(15(25)12(14(6)24)13-16(26)18(28)20(30)19(29)17(13)27)40-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
TUPQNOPRRPQFQC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Cl8N3O6S

>  <Major_Isotope_Mass>
730.834628

>  <ALogP>
5.9738

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04443

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

>  <Precursor_InChIKey>
XIFFTDRFWYFAPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
459.7274

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=1
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=1
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=3
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHHaAIIMH@@ !B@Gz}u{vHOwxBupJH@Gx@_orH?Hc|uwvH@G{|b@A~?M\Bb@A~?M\@_kwW?M\?_osWo]\@_kwW?M_|upA~@Gz}upJH?M^}upA~

>  <Molecule Name>
BTM04444

>  <Molecule Name 2>
BTM04444

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12-,13+,14+,15-,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-OTEFXXHASA-N

>  <SMILES>
C1C([C@@H](CC[C@@H]([C@@H](CC[C@H]([C@H](C1)Br)Br)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04444

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@@H]([C@@H](CC[C@H]([C@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=2
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=1
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=1
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHD`aIIMD@@ !B_]^}b@A~?H`?_`KWo]^}upKW?M\?_`A~o]_|u{wWOwxBu{wWOwz}u{vHOwxBbC}~oXb}u{vHOwx?_kwWo]^}b@KWOwz}bKwW

>  <Molecule Name>
BTM04445

>  <Molecule Name 2>
BTM04445

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13+,14+,15+,16?,17?,18?/m0/s1

>  <InChiKey>
WWOOEOAQTWNBAB-XZKLCRRHSA-N

>  <SMILES>
C1[C@H]([C@@H](CCC([C@@H](CC[C@H]([C@H](C1)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04445

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@@H]([C@@H](CC[C@H]([C@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.9278 5.8269 0.0 0
M  V30 2 C 7.8135 6.7667 0.0 0 CFG=1
M  V30 3 C 6.5113 6.0148 0.0 0 CFG=2
M  V30 4 C 7.8135 8.2704 0.0 0
M  V30 5 Br 5.209 6.7667 0.0 0
M  V30 6 C 6.5113 4.5111 0.0 0
M  V30 7 C 9.1158 9.0223 0.0 0
M  V30 8 C 7.8135 3.7593 0.0 0
M  V30 9 C 10.418 8.2704 0.0 0 CFG=2
M  V30 10 C 9.1158 4.5111 0.0 0 CFG=2
M  V30 11 Br 11.7203 9.0223 0.0 0
M  V30 12 C 10.418 6.7667 0.0 0 CFG=2
M  V30 13 Br 9.2294 5.9717 0.0 0
M  V30 14 C 10.418 3.7593 0.0 0
M  V30 15 Br 9.0688 6.2337 0.0 0
M  V30 16 C 11.7203 6.0148 0.0 0
M  V30 17 S 10.418 2.2555 0.0 0
M  V30 18 C 11.7203 4.5111 0.0 0
M  V30 19 C 9.1158 1.5037 0.0 0
M  V30 20 C 9.1158 0.0 0.0 0
M  V30 21 N 7.8135 -0.7518 0.0 0
M  V30 22 C 10.418 -0.7518 0.0 0
M  V30 23 C 6.5113 0.0 0.0 0
M  V30 24 O 10.418 -2.2555 0.0 0
M  V30 25 N 11.7203 0.0 0.0 0
M  V30 26 O 6.5113 1.5037 0.0 0
M  V30 27 C 5.209 -0.7518 0.0 0
M  V30 28 C 13.0226 -0.7518 0.0 0
M  V30 29 C 3.9067 0.0 0.0 0
M  V30 30 C 14.3248 0.0 0.0 0
M  V30 31 C 2.6045 -0.7518 0.0 0
M  V30 32 O 15.6271 -0.7518 0.0 0
M  V30 33 O 14.3248 1.5037 0.0 0
M  V30 34 N 2.6045 -2.2555 0.0 0
M  V30 35 C 1.3022 0.0 0.0 0
M  V30 36 O 1.3022 1.5037 0.0 0
M  V30 37 O 0.0 -0.7518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZ\FF@Bah^io`\RPLPcDTqCLQsDBBLbbbrRbffarbTTvRTTl|bjjjjjjjfZjZfjHH`aEHmD@@ !B__A?_gspoK^}m{wp_wy?_kwp?[^}|G}~_OB||G}~_wz}|Kwp_wz}|Kvw_wy|mw}~?[_}|Ovw_wy?_kwpo_B}mwsp_wz}m{wp

>  <Molecule Name>
BTM04446

>  <Molecule Name 2>
BTM04446

>  <InChI>
InChI=1S/C22H34Br5N3O6S/c23-11-1-2-12(24)14(26)5-7-18(15(27)4-3-13(11)25)37-10-17(21(34)29-9-20(32)33)30-19(31)8-6-16(28)22(35)36/h11-18H,1-10,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)/t11-,12+,13-,14-,15+,16?,17?,18?/m1/s1

>  <InChiKey>
WWOOEOAQTWNBAB-UYZIWRQHSA-N

>  <SMILES>
C1[C@H]([C@@H](CC[C@@H](C(CC[C@H]([C@H](C1)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34Br5N3O6S

>  <Major_Isotope_Mass>
862.808517

>  <ALogP>
-0.2525

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04446

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_SMILE>
C1[C@H]([C@@H](CC[C@@H]([C@@H](CC[C@H]([C@H](C1)Br)Br)Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DEIGXXQKDWULML-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
635.6508

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIPQDUUSMUMS@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@_`CW?M^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04447

>  <Molecule Name 2>
BTM04447

>  <InChI>
InChI=1S/C16H16Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
KBSIAMADQBZZNS-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C(=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16Cl5N3O6S

>  <Major_Isotope_Mass>
552.920245

>  <ALogP>
2.4622

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04447

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CKAPSXZOOQJIBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <Precursor_InChIKey>
CKAPSXZOOQJIBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.8131

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 4.0 0.0 0
M  V30 3 C 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.7452 4.309 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 O 8.7452 2.6909 0.0 0
M  V30 14 C 9.333 3.4999 0.0 0
M  V30 15 C 9.152 5.2225 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3275 3.6045 0.0 0
M  V30 18 C 10.1465 5.327 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.7343 4.518 0.0 0
M  V30 22 Cl 10.5532 6.2406 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.7288 4.6226 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 13 14
M  V30 40 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@DadSNe`XRZPH`bHXbA@bjHfbLbbbffRTVRbRTVfJRbegDaedQTDQEPPTTtuTuLP@@@ !Buwu~O}_|bGwWoWx@u{u~O}\B[~jHoV~eD|]MtGx?wp{_Chb}u{uMtHwP_c?W@gx?wx{WoXb}u{u~Owx?bKvHo]^}b@I~O}^}bKt

>  <Molecule Name>
BTM04448

>  <Molecule Name 2>
BTM04448

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-3-7-12(4-9(8)24)37-19-15(7)16(25)17(26)18(27)20(19)38-6-11(21(34)29-5-14(32)33)30-13(31)2-1-10(28)22(35)36/h3-4,10-11H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OUFBFJMNTHVOON-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04448

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 7.1361 5.4781 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.5373 4.6691 0.0 0
M  V30 15 C 8.1306 5.5826 0.0 0
M  V30 16 C 6.5483 6.2871 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 8.5373 6.4962 0.0 0
M  V30 20 C 6.955 7.2007 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 7.9495 7.3052 0.0 0
M  V30 25 Cl 6.3672 8.0097 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 Cl 8.3563 8.2187 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 14 15
M  V30 40 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@@fd[Ji`XRZPH``HXbIH`ZHNbLbbbbTrrbfRTRTrJrbegBecfWTDQQTEALSUTuLP@@@ !Buwu~O}\BbGwWoWx@u{vH@gx?upIozha}[zTSqtwPb@I~O}|NwpzH_]^}bGuMtHwP_c~H@gx?wxzH_Xa}b@JH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM04449

>  <Molecule Name 2>
BTM04449

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-3-7-12(4-9(8)24)37-19-15(7)16(25)17(26)20(18(19)27)38-6-11(21(34)29-5-14(32)33)30-13(31)2-1-10(28)22(35)36/h3-4,10-11H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FKQWBGFRDUOWHZ-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04449

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 Cl 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 O 7.1361 5.4781 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 8.5373 4.6691 0.0 0
M  V30 15 C 8.1306 5.5826 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 9.5318 4.5646 0.0 0
M  V30 19 C 8.7184 6.3916 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 10.1196 5.3736 0.0 0
M  V30 24 C 9.7129 6.2871 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 Cl 11.1142 5.269 0.0 0
M  V30 29 Cl 10.3007 7.0961 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 2 14 15
M  V30 40 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@OJd]Ba`XRZPH``HXbIHcZHNbLbbbbTrrTRRbRfRrJbegBeccWTDQQUTDpMUTuL@@@@ !Bu?q~@M^}bOsW?Gx?upJHoWx@u{uoiXc|[~hSfHb}_`AMtM|NbOsW?Hc|wpyMtGx@bKu~@HwPwxzH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04450

>  <Molecule Name 2>
BTM04450

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-3-7-12(4-9(8)24)37-19-15(7)16(25)20(18(27)17(19)26)38-6-11(21(34)29-5-14(32)33)30-13(31)2-1-10(28)22(35)36/h3-4,10-11H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
SCNNWRDGGIWLHR-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04450

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 4.0 0.0 0
M  V30 3 C 6.0621 3.0 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 O 8.7452 4.309 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 8.7452 2.6909 0.0 0
M  V30 14 C 9.333 3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 9.152 1.7774 0.0 0
M  V30 17 C 10.3275 3.3954 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.1465 1.6729 0.0 0
M  V30 21 C 10.7343 2.4819 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 10.5532 0.7593 0.0 0
M  V30 26 Cl 11.7288 2.3773 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 13 14
M  V30 40 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@HndUFe`XRZPH`bHXbA@`ZHfbLbbbffRRRTRRbRfjRbegDaefQTDQEUAPSTuTuL@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zVH?F?jDya~@DwPwpzH@m\BwpyMtGx@u{u~@HwPwx{W@h`BupI~@Gx@b@JH@m\BbKu~@M_|bOp

>  <Molecule Name>
BTM04451

>  <Molecule Name 2>
BTM04451

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-3-7-12(4-9(8)24)37-19-15(7)20(18(27)16(25)17(19)26)38-6-11(21(34)29-5-14(32)33)30-13(31)2-1-10(28)22(35)36/h3-4,10-11H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GLTZDPKYYNGVPN-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04451

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.5556 7.0961 0.0 0
M  V30 2 C 4.1434 6.2871 0.0 0
M  V30 3 C 3.7367 5.3736 0.0 0
M  V30 4 C 5.1379 6.3916 0.0 0
M  V30 5 Cl 2.7422 5.269 0.0 0
M  V30 6 C 4.3245 4.5646 0.0 0
M  V30 7 Cl 5.5447 7.3052 0.0 0
M  V30 8 C 5.7257 5.5826 0.0 0
M  V30 9 Cl 3.9177 3.651 0.0 0
M  V30 10 C 5.319 4.6691 0.0 0
M  V30 11 O 6.7202 5.4781 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 12 13
M  V30 40 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@JidUAe`XRZPH`bHXbAHbHHRbLbbbffrRRRVTRbfrRbegDfag`TDQEPAUULuTuL@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_Cm|NS]BMtM~NwxzMtM~NKAbMtHCQc]@lFM~NKAbMtHwPwx{_cbpXDr^MtBpXwxx

>  <Molecule Name>
BTM04452

>  <Molecule Name 2>
BTM04452

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-4-11-7(15-16(24)17(25)18(26)19(27)20(15)37-11)3-12(8)38-6-10(21(34)29-5-14(32)33)30-13(31)2-1-9(28)22(35)36/h3-4,9-10H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
AFSQDKVFIYTGQX-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04452

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.5344 12.3281 0.0 0
M  V30 2 C 11.9243 10.9578 0.0 0
M  V30 3 C 10.4325 10.801 0.0 0
M  V30 4 C 12.806 9.7443 0.0 0
M  V30 5 Cl 9.5509 12.0145 0.0 0
M  V30 6 C 9.8224 9.4307 0.0 0
M  V30 7 Cl 14.2978 9.9011 0.0 0
M  V30 8 C 12.1959 8.374 0.0 0
M  V30 9 Cl 8.3307 9.2739 0.0 0
M  V30 10 C 10.7041 8.2172 0.0 0
M  V30 11 O 12.806 7.0036 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 9.0932 6.0 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 10.3923 3.7499 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 S 10.3923 2.25 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 12 13
M  V30 40 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQ\NF@JidUAe`XRZPH`bHXbAHbJHRBLbbbffrRRRrTRbfrRbegDfag`TDQEPAUULuTuL@@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}[zUozaNXS]C_Cm|NS]BMtM~NS]C_cdwPDr__ceJOwxxSItwPDr__cm~NS]AMtALgKAc_caLgS]@

>  <Molecule Name>
BTM04453

>  <Molecule Name 2>
BTM04453

>  <InChI>
InChI=1S/C22H18Cl5N3O7S/c23-8-3-7-11(37-20-15(7)16(24)17(25)18(26)19(20)27)4-12(8)38-6-10(21(34)29-5-14(32)33)30-13(31)2-1-9(28)22(35)36/h3-4,9-10H,1-2,5-6,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PYIVZWJQSUSVSV-UHFFFAOYSA-N

>  <SMILES>
O1C2=C(C3=C1C=C(C(=C3)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl5N3O7S

>  <Major_Isotope_Mass>
642.930809

>  <ALogP>
3.8382

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04453

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2=C(C3=C1C=C(C(=C3)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <Precursor_InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
371.8236

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -5.1961 2.25 0.0 0
M  V30 21 C -7.7942 2.25 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -7.7942 -2.2499 0.0 0
M  V30 24 C -5.1961 3.75 0.0 0
M  V30 25 C -3.8971 1.5 0.0 0
M  V30 26 C -9.0932 1.5 0.0 0
M  V30 27 C -7.7942 3.75 0.0 0
M  V30 28 C -6.4951 4.5 0.0 0
M  V30 29 C -3.8971 4.5 0.0 0
M  V30 30 C -2.598 2.25 0.0 0
M  V30 31 C -2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 2 19 23
M  V30 33 1 22 26
M  V30 34 2 27 28
M  V30 35 2 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfbTTtTLUDTRZjfVvn^Zjjj`@@@@@`@@@ !BUpJWoWy@rOrW@gx@e{w~`Dc|epIW@gy@?dAH@e\BRKu~PGy@_e}H?Dc|U?qHoU^}_dAHoTc|_e}~Wu^}

>  <Molecule Name>
BTM04454

>  <Molecule Name 2>
BTM04454

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-16-7-3-5-13-10-11-14-9-8-12-4-1-2-6-15(12)17(14)18(13)16/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
DGKZSAQBXLINIE-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C=3C=4C(C=CC3C=CC2C=CC1)=CC=CC4)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04454

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XTPJJWPXQDJTPH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C=3C=4C(C=CC3C=CC2C=CC1)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-16-7-3-5-13-10-11-14-9-8-12-4-1-2-6-15(12)17(14)18(13)16/h1-11,19H

>  <Precursor_InChIKey>
XTPJJWPXQDJTPH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 C -6.0621 1.0 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 25 C -7.7942 0.0 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 18 20
M  V30 29 1 23 24
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAp@@HIrVkYEMDhidmLeMDhbIT\m{M[UUUT@@@@P@@@ !B?`CW@hc|bKw~`@c|u?rH_Hb}?hC~@Gx?bOrH_U]}_c}~Oxb}u{u~Oxc|_c?WoXb}bKvH@`

>  <Molecule Name>
BTM04455

>  <Molecule Name 2>
BTM04455

>  <InChI>
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15-18,20-23H,(H,24,25)

>  <InChiKey>
NNUYPCRGQTZOSC-UHFFFAOYSA-N

>  <SMILES>
C12=C3C(=CC=C1C=CC(=C2)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O7

>  <Major_Isotope_Mass>
370.105253

>  <ALogP>
1.5772

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04455

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGPOABOEXMDQBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C(=CC=C1C=CC(=C2)O)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H

>  <Precursor_InChIKey>
NGPOABOEXMDQBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 Cl 7.7942 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 12.9903 6.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 C 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 C 14.2894 4.5 0.0 0
M  V30 15 C 12.9903 2.2499 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 6.0 0.0 0
M  V30 18 C 15.5884 3.75 0.0 0
M  V30 19 C 14.2894 1.5 0.0 0
M  V30 20 N 10.3923 -0.75 0.0 0
M  V30 21 C 7.7942 -0.7499 0.0 0
M  V30 22 Cl 16.8874 4.5 0.0 0
M  V30 23 C 15.5884 2.2499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 Cl 16.8874 1.5 0.0 0
M  V30 28 O 11.6913 -3.0 0.0 0
M  V30 29 C 9.0932 -3.0 0.0 0
M  V30 30 C 5.1961 -0.7499 0.0 0
M  V30 31 C 9.0932 -4.4999 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 7.7942 -5.2499 0.0 0
M  V30 34 O 2.598 -0.7499 0.0 0
M  V30 35 O 3.8971 1.5 0.0 0
M  V30 36 N 7.7942 -6.75 0.0 0
M  V30 37 C 6.4951 -4.4999 0.0 0
M  V30 38 O 6.4951 -2.9999 0.0 0
M  V30 39 O 5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXbAHaPHBbJhaZHrJJJZ[IQJISSJYSEIQRsbQIjBHbhJBhffjfi`@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|bOq~@Hb}bOsW?Hc|bKu~@Gx@bKu~@Hc|u?rH?M_|bOq~@Gx@bKu~@Hc|b@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM04456

>  <Molecule Name 2>
BTM04456

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-2-1-7(14(24)15(8)25)13-16(26)17(27)18(28)19(29)20(13)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QMKXBVGGYYECBI-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04456

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 14.2894 5.9999 0.0 0
M  V30 15 C 12.9903 8.25 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 14.2894 4.4999 0.0 0
M  V30 18 C 15.5884 6.75 0.0 0
M  V30 19 C 14.2894 9.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 16.8874 6.0 0.0 0
M  V30 23 C 15.5884 8.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 16.8874 9.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXbA@`rHBbJhaZHrJJJZYIQZISSJYSEIQRsbQIjBHbhJBhffjfi`@@@ !B_c?WoXa}u?q~Oxc|_c?WoXa}bKwW@gx?_c~H@m^}u{vH_Xa}u?q~Owx?bOsWoXb}u{vHoWx?upI~O}^}u{wW@m\B_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04457

>  <Molecule Name 2>
BTM04457

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-2-1-7(14(24)15(8)25)13-16(26)18(28)19(29)20(17(13)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
HDPQWVBNIMFLGX-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04457

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 C 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 Cl 7.7942 6.75 0.0 0
M  V30 14 C 11.6913 9.0 0.0 0
M  V30 15 C 9.0932 9.0 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 Cl 12.9903 8.2499 0.0 0
M  V30 18 C 11.6913 10.4999 0.0 0
M  V30 19 C 9.0932 10.5 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 10.3923 -0.75 0.0 0
M  V30 22 Cl 12.9903 11.2499 0.0 0
M  V30 23 C 10.3923 11.25 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.25 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 Cl 10.3923 12.75 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@LilQmhTZVPH`bHXBMH`rHBbJhaZHrJJJZIIQFISSJYSEIQRs`QIjBHJhJBhffjfi`@@@ !Bu?sWoWx@_c?W@hc|upI~@M]}bKu~@M_|upI~Oxc|_`CWo]^}bKu~@M_|_c~H?M\BbOsW_Wx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM04458

>  <Molecule Name 2>
BTM04458

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-2-1-7(14(24)15(8)25)13-16(26)18(28)20(19(29)17(13)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
LEFXLCCIJMGSLV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04458

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\bHhcHHrJJJZ[ZJKPiJIQSYIQRsbPIJBHb``bjifjfi`@@@ !B_wz}m?wp_K]?_gsp_wz}mwwpo_A?_owpo[]||G}~_wz}|Kvw_wz}mw}~o[^}|G}~_OA?_kwpo[^}|G}~_wz}m{vwo_A|mw}~o_B}mp

>  <Molecule Name>
BTM04459

>  <Molecule Name 2>
BTM04459

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-14-7(13-16(25)18(27)20(29)19(28)17(13)26)1-3-10(15(14)24)39-6-9(21(36)31-5-12(34)35)32-11(33)4-2-8(30)22(37)38/h1,3,8-9H,2,4-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PIQCTVHCBURPAH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.3094

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04459

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 9.0 0.0 0
M  V30 2 C 5.1961 8.25 0.0 0
M  V30 3 C 5.1961 6.75 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 Cl 3.8971 6.0 0.0 0
M  V30 6 C 6.4951 6.0 0.0 0
M  V30 7 Cl 6.4951 10.5 0.0 0
M  V30 8 C 7.7942 8.25 0.0 0
M  V30 9 Cl 6.4951 4.5 0.0 0
M  V30 10 C 7.7942 6.75 0.0 0
M  V30 11 Cl 9.0932 8.9999 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 9.0932 4.5 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 Cl 7.7942 3.75 0.0 0
M  V30 16 C 10.3923 3.7499 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 Cl 12.9903 3.7499 0.0 0
M  V30 22 C 9.0932 0.0 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\bH``jHrJJJZ[ZJKSIZIQSYIQRsbPIJBHb``bjifjfi`@@@ !Buwu~O}\BbGwWoWx@u{u~O}\Bu?sW_]\B_c}~@M^}u{wW?Gx?u{wW_]_|u{u~@Gx?b@KW?Ha}u{wWoWx?u?sWoWx@u{wW?Gx?bGwWoP

>  <Molecule Name>
BTM04460

>  <Molecule Name 2>
BTM04460

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-2-1-7(13-15(25)17(27)19(29)18(28)16(13)26)14(24)20(8)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
KFDKDWIRBQBGOU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04460

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 11.6913 1.4999 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 Cl 14.2894 5.9999 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 C 10.3923 3.7499 0.0 0
M  V30 14 C 11.6913 5.9999 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 10.3923 6.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 Cl 7.7942 6.75 0.0 0
M  V30 23 N 7.7942 -0.75 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 5.1961 -2.25 0.0 0
M  V30 32 C 12.9903 -2.25 0.0 0
M  V30 33 C 3.8971 -2.9999 0.0 0
M  V30 34 O 14.2894 -2.9999 0.0 0
M  V30 35 O 11.6913 -3.0 0.0 0
M  V30 36 N 2.598 -2.2499 0.0 0
M  V30 37 C 3.8971 -4.5 0.0 0
M  V30 38 O 5.1961 -5.2499 0.0 0
M  V30 39 O 2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbAHaRH\BDhbjHrJJJZ[ZJIJ[JYQSYIQRsbPKJBHb``hjifjfi`@@@ !B_`CW@hc|u{u~@Hb}_`CW@hc|bOq~@Hc|u?rHoWx@_`BH?Hc|u?rHoWx@bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH?H`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04461

>  <Molecule Name 2>
BTM04461

>  <InChI>
InChI=1S/C22H18Cl7N3O6S/c23-8-2-1-7(13-15(25)17(27)19(29)18(28)16(13)26)20(14(8)24)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
IAXBDDBFUMSBNV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Cl7N3O6S

>  <Major_Isotope_Mass>
696.8736

>  <ALogP>
5.4368

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04461

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=C(Cl)C(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H2Cl8/c13-4-2-1-3(6(14)7(4)15)5-8(16)10(18)12(20)11(19)9(5)17/h1-2H

>  <Precursor_InChIKey>
JAHJITLFJSDRCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
425.7664

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 1.5 0.0 0
M  V30 2 C 2.598 2.25 0.0 0
M  V30 3 O 2.598 3.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 3.8971 4.5 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 5.1961 2.25 0.0 0
M  V30 8 O 5.1961 3.7499 0.0 0
M  V30 9 C 3.8971 6.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 6.4951 1.5 0.0 0
M  V30 13 C 6.4951 4.4999 0.0 0
M  V30 14 O 2.598 6.75 0.0 0
M  V30 15 C 5.1961 6.7499 0.0 0
M  V30 16 O 1.299 0.0 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 7.7942 3.7499 0.0 0
M  V30 20 C 6.4951 5.9999 0.0 0
M  V30 21 O 5.1961 8.2499 0.0 0
M  V30 22 C 1.299 -3.0 0.0 0
M  V30 23 O 7.7942 2.2499 0.0 0
M  V30 24 O 9.0932 4.4999 0.0 0
M  V30 25 O 7.7942 6.7499 0.0 0
M  V30 26 C 1.299 -4.5 0.0 0
M  V30 27 C 0.0 -2.25 0.0 0
M  V30 28 C 0.0 -5.25 0.0 0
M  V30 29 C -1.299 -3.0 0.0 0
M  V30 30 C -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 12 18
M  V30 31 1 15 20
M  V30 32 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PE@@@DNKO@bfnalbbTTTRTTVfvbtjVdSfQusTEPULUSUUE@@@ !Bb@I~@Ha}u?rH@gx?m{u~`Kx@RGvHo]\BbOrw?M_|b@I~O}]}_hA~@Ha}_c?W@m_|b@K~Oxa}bKw~Op

>  <Molecule Name>
BTM04462

>  <Molecule Name 2>
BTM04462

>  <InChI>
InChI=1S/C20H24O10/c21-13-14(22)16(17(24)25)29-20(15(13)23)30-19(27)12-9-5-4-8-11(12)18(26)28-10-6-2-1-3-7-10/h4-5,8-10,13-16,20-23H,1-3,6-7H2,(H,24,25)

>  <InChiKey>
KAVQAPZJHRUSIC-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C=CC=C1)C3CCCCC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24O10

>  <Major_Isotope_Mass>
424.136947

>  <ALogP>
-2.0865

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04462

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMDKYLLIOLFQPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)C1=C(C(=O)O)C=CC=C1)C2CCCCC2

>  <Precursor_InChI>
InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

>  <Precursor_InChIKey>
PMDKYLLIOLFQPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1048

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.9999 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 O 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 4.3301 3.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.4999 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 3.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 6.0621 4.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 12 17
M  V30 23 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}aP@O@Pxm\bbTTTRRbqJf`vbuATELULP@@ !B_`CW?Hc|u{vH_Wz@_c?W?Gx?bOrH@m^}u{wWoXb}_`CW?Gx?bKvH?Gx?

>  <Molecule Name>
BTM04463

>  <Molecule Name 2>
BTM04463

>  <InChI>
InChI=1S/C16H19NO5/c18-14(19)10-17-15(20)12-8-4-5-9-13(12)16(21)22-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,20)(H,18,19)

>  <InChiKey>
LGBPLFNJJYILDD-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=C(C(=O)NCC(O)=O)C=CC=C1)C2CCCCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19NO5

>  <Major_Isotope_Mass>
305.126323

>  <ALogP>
-1.1209

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04463

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PMDKYLLIOLFQPO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C(=O)C1=C(C(=O)O)C=CC=C1)C2CCCCC2

>  <Precursor_InChI>
InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)

>  <Precursor_InChIKey>
PMDKYLLIOLFQPO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1048

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.732 2.4999 0.0 0
M  V30 2 C 2.598 2.9999 0.0 0
M  V30 3 C 2.598 3.9999 0.0 0
M  V30 4 C 3.4641 2.4999 0.0 0
M  V30 5 Br 1.732 4.4999 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Br 3.4641 1.4999 0.0 0
M  V30 8 C 4.3301 3.0 0.0 0
M  V30 9 Br 3.4641 5.5 0.0 0
M  V30 10 C 4.3301 4.0 0.0 0
M  V30 11 O 5.1961 2.5 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 6.0621 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Br 5.1961 4.4999 0.0 0
M  V30 18 C 6.9282 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Br 8.6602 2.4999 0.0 0
M  V30 21 C 7.7942 3.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 Br 8.6602 4.4999 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbUEcd\V^PLPcDXqALQpHBqLlQkDrJJJZXjJJIPySJJ[IJJV\RQEPQDTDQQUSMUMS@@@@ !B_X`BbC}~@Gz}bGwWoXc|bC}~Owz}bC}~?Ha}u{vH@Gz}bC}~Ow{|bGwWoX`?_osWoX`@_gwW?H`?_c}~oXa}us}~@m\?_gwWoXc|bC}~

>  <Molecule Name>
BTM04464

>  <Molecule Name 2>
BTM04464

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)19(39-12-4-8(24)15(26)18(29)17(12)28)20(16(7)27)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
DTXSGYCCOFIQQJ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04464

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 7.5 0.0 0
M  V30 2 C 4.3301 7.0 0.0 0
M  V30 3 C 5.1961 7.5 0.0 0
M  V30 4 C 4.3301 6.0 0.0 0
M  V30 5 Br 5.1961 8.5 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Br 3.4641 5.5 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 Br 6.9282 7.4999 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 O 5.1961 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Br 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Br 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 Br 8.6602 2.4999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbUEcd\V^PLPcDXqALQsDBqD`bkDrJJJZXjJJZEKQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !B@G{|upJHo]\@_kvH@G{|u?rH?H`@_`JH?M^}b@A~o]\@_orH?M\@_`A~@h`@_kvH?H`?_orHoX`@_kvH@hc|b@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM04465

>  <Molecule Name 2>
BTM04465

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-4-12(16(27)17(28)15(7)26)39-19-8(24)3-9(25)20(18(19)29)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
DUPBJENWNJHWFG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04465

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 12.7499 0.0 0
M  V30 2 C 12.9903 11.2499 0.0 0
M  V30 3 C 14.2894 10.5 0.0 0
M  V30 4 C 11.6913 10.5 0.0 0
M  V30 5 Br 15.5884 11.25 0.0 0
M  V30 6 C 14.2894 8.9999 0.0 0
M  V30 7 Br 10.3923 11.25 0.0 0
M  V30 8 C 11.6913 8.9999 0.0 0
M  V30 9 Br 15.5884 8.2499 0.0 0
M  V30 10 C 12.9903 8.25 0.0 0
M  V30 11 O 10.3923 8.25 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 9.0932 6.0 0.0 0
M  V30 14 C 11.6913 5.9999 0.0 0
M  V30 15 Br 7.7942 6.75 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Br 12.9903 6.7499 0.0 0
M  V30 18 C 11.6913 4.4999 0.0 0
M  V30 19 Br 7.7942 3.75 0.0 0
M  V30 20 C 10.3923 3.7499 0.0 0
M  V30 21 S 10.3923 2.25 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbUEcd\V^PLPcDXqALQsDBqDlPhHrJJJZXjJJZUIQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !BupI~@M^}b@KW?Gx?u?q~@M^}u{wW@m^}_`A~O}_|b@KW?M^}_`CW@m^}upKWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04466

>  <Molecule Name 2>
BTM04466

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-11(16(26)18(28)15(7)25)39-20-8(24)4-12(17(27)19(20)29)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
GDDIIQFRXWSOBX-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04466

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 18.1865 3.7499 0.0 0
M  V30 2 C 16.8874 4.4999 0.0 0
M  V30 3 C 16.8874 5.9999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Br 18.1865 6.7499 0.0 0
M  V30 6 C 15.5884 6.7499 0.0 0
M  V30 7 Br 15.5884 2.2499 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Br 15.5884 8.2499 0.0 0
M  V30 10 C 14.2894 5.9999 0.0 0
M  V30 11 O 12.9903 3.7499 0.0 0
M  V30 12 C 11.6913 4.4999 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 C 10.3923 3.7499 0.0 0
M  V30 15 Br 12.9903 6.7499 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 S 10.3923 2.25 0.0 0
M  V30 18 C 9.0932 4.5 0.0 0
M  V30 19 Br 10.3923 8.25 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Br 7.7942 6.75 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbUEcd\V^PLPcDXqALQsDBBDlRkDrJJJZXjJJZHkQJJ[IJJV\RQYPQDTDQEUSMUMS@@@@ !Bb@I~@Hb}upJH@gx?b@I~@Hb}bKvH@hb}_`A~Oxc|upJH?Hb}_`A~@H`Bb@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04467

>  <Molecule Name 2>
BTM04467

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-11(17(27)18(28)15(7)25)39-20-12(4-8(24)16(26)19(20)29)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
FPSRBGDHAZLUFG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04467

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Br 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Br 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 O 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 14.2894 6.0 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 15.5884 6.75 0.0 0
M  V30 16 C 14.2894 4.5 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 Br 15.5884 8.25 0.0 0
M  V30 20 C 16.8874 6.0 0.0 0
M  V30 21 Br 12.9903 3.75 0.0 0
M  V30 22 C 15.5884 3.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 10.3923 -2.25 0.0 0
M  V30 25 N 11.6913 0.0 0.0 0
M  V30 26 Br 18.1865 6.75 0.0 0
M  V30 27 C 16.8874 4.5 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 Br 18.1865 3.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 20 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@@abUNmd\V^PLPcDXqA@aKDJqIlQ{DrJJJZYYJJJJISPs[KJJV\RUKPQDUPUDSPuUMS@@@@ !B_X`BbC}~@Gz}bKwWoXc|bC}~Owx@_kvH?H`?_orH@Gz}bGwWoX`@_kvH@m\?_orHOw{|bKwW@Gx@_kvH@m_|b@A~oX`@_orH@m]}upA~

>  <Molecule Name>
BTM04468

>  <Molecule Name 2>
BTM04468

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)20(19(29)15(7)25)39-11-4-12(17(27)18(28)16(11)26)40-6-10(21(36)31-5-14(34)35)32-13(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
ZVKMHGPRWRNZHJ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04468

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Br 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 O 6.9282 5.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Br 5.1961 2.5 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 6.0621 7.0 0.0 0
M  V30 16 C 5.1961 5.5 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 Br 6.9282 7.4999 0.0 0
M  V30 20 C 5.1961 7.5 0.0 0
M  V30 21 Br 5.1961 4.5 0.0 0
M  V30 22 C 4.3301 6.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Br 5.1961 8.5 0.0 0
M  V30 27 C 4.3301 7.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 Br 3.4641 7.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 20 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@@abQNmd\V^PLPcDXBMLQKDJqIlQ{DrJJJZIKZJJJISPs[KJJV\RUKPQDUPUDSPuUMS@@@@ !B@GxBbOsWoX`@_kwW@GxBbOsWOwxBupA~o]\BbOsWOwxBu{vH@Gz}upA~o]\@_kwW@hc|upKWOwxBupA~o]^}us}~OwxBu{vHo]\Bus}~

>  <Molecule Name>
BTM04469

>  <Molecule Name 2>
BTM04469

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)19(17(28)15(7)26)39-12-4-9(25)20(18(29)16(12)27)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
BJXTZJMSFJAQSU-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04469

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 8.25 0.0 0
M  V30 2 C 9.0932 9.0 0.0 0
M  V30 3 C 9.0932 10.5 0.0 0
M  V30 4 C 7.7942 8.25 0.0 0
M  V30 5 Br 10.3923 11.2499 0.0 0
M  V30 6 C 7.7942 11.25 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 6.4951 9.0 0.0 0
M  V30 9 Br 7.7942 12.75 0.0 0
M  V30 10 C 6.4951 10.5 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 Br 5.1961 8.25 0.0 0
M  V30 13 C 9.0932 4.5 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 Br 7.7942 3.75 0.0 0
M  V30 16 C 10.3923 3.7499 0.0 0
M  V30 17 C 11.6913 6.0 0.0 0
M  V30 18 S 10.3923 2.25 0.0 0
M  V30 19 C 11.6913 4.4999 0.0 0
M  V30 20 Br 12.9903 6.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 Br 12.9903 3.7499 0.0 0
M  V30 23 C 9.0932 0.0 0.0 0
M  V30 24 N 7.7942 -0.75 0.0 0
M  V30 25 C 10.3923 -0.75 0.0 0
M  V30 26 C 6.4951 0.0 0.0 0
M  V30 27 O 10.3923 -2.25 0.0 0
M  V30 28 N 11.6913 0.0 0.0 0
M  V30 29 O 6.4951 1.5 0.0 0
M  V30 30 C 5.1961 -0.75 0.0 0
M  V30 31 C 12.9903 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 14.2894 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDbBLlRkDrJJJZIFZKQI[QJJ[IJJV\RAIPQDTDDUUSMUMS@@@@ !B_c~H_]^}b@I~O}_|_c~Ho]^}u{wWo]_|_c}~@M^}u{wW@gx?_c?Wo]^}upKWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04470

>  <Molecule Name 2>
BTM04470

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)19(18(29)15(7)26)39-12-4-8(24)16(27)20(17(12)28)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
TUSCLUCSXZMRHJ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04470

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Br 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.25 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 Br 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 O 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 6.4951 4.5 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 5.1961 3.7499 0.0 0
M  V30 18 C 6.4951 5.9999 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 Br 5.1961 2.2499 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 Br 7.7942 6.7499 0.0 0
M  V30 25 C 5.1961 6.7499 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 Br 2.598 3.7499 0.0 0
M  V30 30 C 3.8971 5.9999 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 Br 2.598 6.7499 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 O 15.5884 -0.75 0.0 0
M  V30 36 O 14.2894 1.5 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 25 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@GBb]Lid\V^PLPcDXBALRkDzqClPGDrJJJZIEJJIQQQSZUYJZV\RCWPQDUUAMDMQUMS@@@@ !B@G{|upJHo]\@_kvH@GxBupJHOwxBbKvH@Gx?_`JH?Hc|u{wW@Gz}bKvH@Gz}upA~@m\?_c}~?Hc|u{wWoX`@_c}~@h`?_kvHo]\Bus}~

>  <Molecule Name>
BTM04471

>  <Molecule Name 2>
BTM04471

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-9(25)19(17(28)15(7)26)39-12-4-8(24)16(27)18(29)20(12)40-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
WDPWMANZAPCZPL-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
5.9392

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04471

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.6882 2.2644 0.0 0
M  V30 2 C 15.6882 3.774 0.0 0
M  V30 3 C 16.9956 4.5288 0.0 0
M  V30 4 C 14.3809 4.5288 0.0 0
M  V30 5 Br 18.303 3.774 0.0 0
M  V30 6 C 16.9956 6.0384 0.0 0
M  V30 7 O 13.0735 3.774 0.0 0
M  V30 8 C 14.3809 6.0384 0.0 0
M  V30 9 Br 18.303 6.7932 0.0 0
M  V30 10 C 15.6882 6.7932 0.0 0
M  V30 11 C 11.7662 4.5288 0.0 0
M  V30 12 Br 13.4316 6.9125 0.0 0
M  V30 13 C 11.7662 6.0384 0.0 0
M  V30 14 C 10.4588 3.774 0.0 0
M  V30 15 Br 12.8945 6.7335 0.0 0
M  V30 16 C 10.4588 6.7932 0.0 0
M  V30 17 S 10.4588 2.2644 0.0 0
M  V30 18 C 9.1515 4.5288 0.0 0
M  V30 19 Br 10.4588 8.3028 0.0 0
M  V30 20 C 9.1515 6.0384 0.0 0
M  V30 21 C 11.7662 1.5096 0.0 0
M  V30 22 Br 7.8441 3.774 0.0 0
M  V30 23 Br 7.8441 6.7932 0.0 0
M  V30 24 C 11.7662 0.0 0.0 0
M  V30 25 N 13.0735 -0.7548 0.0 0
M  V30 26 C 10.4588 -0.7548 0.0 0
M  V30 27 C 14.3809 0.0 0.0 0
M  V30 28 O 10.4588 -2.2644 0.0 0
M  V30 29 N 9.1515 0.0 0.0 0
M  V30 30 O 14.3809 1.5096 0.0 0
M  V30 31 C 15.6882 -0.7548 0.0 0
M  V30 32 C 7.8441 -0.7548 0.0 0
M  V30 33 C 16.9956 0.0 0.0 0
M  V30 34 C 6.5367 0.0 0.0 0
M  V30 35 C 18.303 -0.7548 0.0 0
M  V30 36 O 5.2294 -0.7548 0.0 0
M  V30 37 O 6.5367 1.5096 0.0 0
M  V30 38 N 18.303 -2.2644 0.0 0
M  V30 39 C 19.6103 0.0 0.0 0
M  V30 40 O 19.6103 1.5096 0.0 0
M  V30 41 O 20.9177 -0.7548 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@AcjVMklR^QPLPcDDqMLQsDBBDlRkDZqLbbbfbQfbfbVQbTTvRTTlxdbr`bHijjjjifjfia@@@ !BONh|iWyL_eL|zfoRONh|iWyL_dq~@Csj@~h|iWyL@zU~SCsj@~hCz`Oj_dpCiPOj_eLCiSre@zU~TpOj_eLCiPNe@~hCzgyS_dpCiWyS@~h

>  <Molecule Name>
BTM04472

>  <Molecule Name 2>
BTM04472

>  <InChI>
InChI=1S/C22H19Br8N3O7S/c23-6-3-7(24)18(15(28)12(6)25)40-19-16(29)13(26)14(27)17(30)20(19)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9,13,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
UDNDMEOAYAYHNP-UHFFFAOYSA-N

>  <SMILES>
C1(C(=C(C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br8N3O7S

>  <Major_Isotope_Mass>
1100.441068

>  <ALogP>
4.8011

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04472

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.4641 7.5 0.0 0
M  V30 2 C 4.3301 7.0 0.0 0
M  V30 3 C 5.1961 7.5 0.0 0
M  V30 4 C 4.3301 6.0 0.0 0
M  V30 5 Br 5.1961 8.5 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Br 3.4641 5.5 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 Br 6.9282 7.4999 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 O 5.1961 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Br 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Br 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 Br 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 Br 8.6602 2.4999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@AcjUMklR^QPLPcDXqALQsDBqD``kDZqLbbbffJbbffRvbTTvRTTlxdbr`bHijjjjifjfia@@@ !B@G{|upJHo]\@_kvH@GxBupJH@h`@_osW@hb}upA~oX`@_`KW@hc|b@A~@GxBupA~o]_|bC}~@m^}b@A~@G{|b@KW@Gz}upA~?M_|bKvH@Gx

>  <Molecule Name>
BTM04473

>  <Molecule Name 2>
BTM04473

>  <InChI>
InChI=1S/C22H19Br8N3O7S/c23-6-3-9(13(25)14(26)12(6)24)40-19-16(28)15(27)17(29)20(18(19)30)41-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8,16,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
WKZYGPZHQXWESS-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C(C(=C(C2Br)Br)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br8N3O7S

>  <Major_Isotope_Mass>
1100.441068

>  <ALogP>
4.6737

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04473

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=C(C=C(C(=C2Br)Br)Br)Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-5(15)12(11(20)8(3)17)21-6-2-4(14)7(16)10(19)9(6)18/h1-2H

>  <Precursor_InChIKey>
IEWFKOVTVJNWFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 6.0 0.0 0
M  V30 3 C 11.6913 4.4999 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.75 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 14.2894 4.5 0.0 0
M  V30 12 C 12.9903 2.25 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 Cl 7.7942 3.75 0.0 0
M  V30 15 Cl 14.2894 6.0 0.0 0
M  V30 16 C 15.5884 3.75 0.0 0
M  V30 17 C 14.2894 1.5 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 15.5884 2.25 0.0 0
M  V30 20 Cl 14.2894 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 Cl 16.8874 1.5 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 12.9903 -2.25 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 -3.0 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 15.5884 -2.25 0.0 0
M  V30 36 C 14.2894 -4.5 0.0 0
M  V30 37 O 12.9903 -5.25 0.0 0
M  V30 38 O 15.5884 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@BidQe`XRZPHabHDBKHarHrbFhcHhhhhhThdThliildhiYqHDe@TPEPQUSMUMS@@@@ !B@GxBb@KW@Gy}bGwW@G{|b@KW@h`?_`A~@Gx@_kvHoXc|bC}~Owx@_kvH_Xc|bC}~?Hb}b@A~oXc|bOrH@Gx@_kvH@m_|bKvH@Gx

>  <Molecule Name>
BTM04474

>  <Molecule Name 2>
BTM04474

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-19(28)12(26)5-13(27)20(18)38-7-15(21(35)30-6-17(33)34)31-16(32)2-1-14(29)22(36)37/h3-5,14-15H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AHHWQEIZBJRCFC-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04474

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <Precursor_InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 5.1961 2.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 5.1961 5.5 0.0 0
M  V30 12 C 4.3301 4.0 0.0 0
M  V30 13 S 6.9282 1.4999 0.0 0
M  V30 14 Cl 6.0621 5.9999 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 3.4641 4.5 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 3.4641 5.5 0.0 0
M  V30 19 Cl 2.598 4.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 2.598 6.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbC@brHRbBhcHhhhhiUDldmLhildhiYqIyE@TPEAEUSMUMS@@@@ !Bb@I~@Ha}b@KW@gx?b@I~@Ha}_`CWoX`Bb@KW?M_|bKwWo]^}b@KW@hb}_`BH@m\Bb@I~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04475

>  <Molecule Name 2>
BTM04475

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-11(25)10(24)3-8(9)18-19(27)12(26)5-15(20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LCKNADUIMBTCBY-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04475

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <Precursor_InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 5.9999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 C 9.5262 3.9999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 9.5262 6.9999 0.0 0
M  V30 8 C 10.3923 5.4999 0.0 0
M  V30 9 Cl 9.5262 2.9999 0.0 0
M  V30 10 C 10.3923 4.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 11.2583 3.9999 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 4.0 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHbBDhcHhhhhiUDTeeDhildhiYqIxE@TPE@UUSMUMS@@@@ !Bu{u~O}_|u{vHoWx@u{u~O}_|_c~H@m^}u{vH_Xa}b@JH@hb}bKvH@hb}_`BH?M\Bb@I~@Hb}_`BH?H`BbKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04476

>  <Molecule Name 2>
BTM04476

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-4-10(24)15(3-8(9)18-19(27)11(25)5-12(26)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
VVQHPQOXLDCXQX-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04476

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <Precursor_InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHbbD`cHhhhhiUDTleDhildhiYqIxE@TPE@UUSMUMS@@@@ !B_`CW@h`B_`CWoXb}_`CW?H`BupI~Owx@_`CWo]^}_c}~O}]}upKW_]_|_c?W_Xb}u{u~O}\B_c?Wo]^}upKW@gx?_`CW_Wx?upH

>  <Molecule Name>
BTM04477

>  <Molecule Name 2>
BTM04477

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-15(10(24)3-8(9)18-19(27)11(25)4-12(26)20(18)28)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JGCKOXAKYHQRNE-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04477

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <Precursor_InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 2.4999 0.0 0
M  V30 2 C 7.7942 3.0 0.0 0
M  V30 3 C 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 4.0 0.0 0
M  V30 5 C 9.5262 3.0 0.0 0
M  V30 6 C 8.6602 1.5 0.0 0
M  V30 7 Cl 6.9282 4.4999 0.0 0
M  V30 8 C 8.6602 4.5 0.0 0
M  V30 9 Cl 10.3923 2.5 0.0 0
M  V30 10 C 9.5262 4.0 0.0 0
M  V30 11 C 7.7942 0.9999 0.0 0
M  V30 12 C 9.5262 1.0 0.0 0
M  V30 13 Cl 10.3923 4.5 0.0 0
M  V30 14 S 6.9282 1.4999 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 Cl 10.3923 -0.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 Cl 8.6602 -1.4999 0.0 0
M  V30 22 N 6.9282 -0.5 0.0 0
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 O 5.1961 -1.4999 0.0 0
M  V30 26 N 4.3301 0.0 0.0 0
M  V30 27 O 6.0621 -1.9999 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 3.4641 -1.4999 0.0 0
M  V30 32 C 8.6602 -3.5 0.0 0
M  V30 33 O 2.598 -1.9999 0.0 0
M  V30 34 O 4.3301 -1.9999 0.0 0
M  V30 35 N 9.5262 -3.0 0.0 0
M  V30 36 C 8.6602 -4.5 0.0 0
M  V30 37 O 7.7942 -5.0 0.0 0
M  V30 38 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbpHRbBhcHhhhhiUEddmLhildhiYqIyE@TPEAEUSMUMS@@@@ !BupKW_Wx@upI~Ox`BupKWoWx@uwvHo]\BupI~Owx?u{vHoXb}u?q~O}^}_`CW?H`BupI~@M^}_`CW?M\Bu{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04478

>  <Molecule Name 2>
BTM04478

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-3-8(18-19(27)11(25)4-12(26)20(18)28)15(5-10(9)24)38-7-14(21(35)30-6-17(33)34)31-16(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XQOPOUWTEMTPBD-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=C(C=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04478

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=C(C=C(Cl)C(=C2)Cl)Cl)C(=C(C=C(C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <Precursor_InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 5.1961 4.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 5.5 0.0 0
M  V30 14 C 4.3301 4.0 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 6.0621 5.9999 0.0 0
M  V30 18 C 4.3301 6.0 0.0 0
M  V30 19 C 3.4641 4.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 3.4641 5.5 0.0 0
M  V30 24 Cl 2.598 4.0 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 Cl 2.598 6.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRao`\RPH`bHXB@hcjHvbLbbbfVRbbbRfRfQVTTlxDRZ`bBhJ`fIjjZf@@@ !BupKWoWx@_c?W?Hc|u?q~@Hb}u?rH?Gx@u{vHoWx@bOsW?M_|bOsW?Hc|u{wWoWx@bKu~@M_|b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04479

>  <Molecule Name 2>
BTM04479

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-13(25)12(24)5-10(11)9-3-14(26)20(27)17(4-9)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
ZGKQQNJCHAPJAR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04479

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

>  <Precursor_InChIKey>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 Cl 8.6602 2.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 5.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 5.9999 0.0 0
M  V30 15 N 5.1961 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 Cl 8.6602 5.4999 0.0 0
M  V30 18 C 7.7942 6.9999 0.0 0
M  V30 19 C 6.0621 6.9999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 6.9282 7.4999 0.0 0
M  V30 24 Cl 5.1961 7.4999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 Cl 6.9282 8.4999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 10
M  V30 38 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRao`\RPH``HDb@hcjHvbLbbbRbQbbbRfRfQVTTlXdRZ``hhJ`fIjjZf@@@ !Bu?q~@M^}bOsW@m\BbKu~@M^}uwvH?M\B_c~HoWx@_`CWo]^}bOsW?Hc|_c}~Owx@bKu~@M]}bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04480

>  <Molecule Name 2>
BTM04480

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-13(25)12(24)5-10(11)9-3-14(26)20(15(27)4-9)37-8-17(21(34)29-7-19(32)33)30-18(31)2-1-16(28)22(35)36/h3-6,16-17H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
WQCBQQMRIYWSPN-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04480

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

>  <Precursor_InChIKey>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 5.9999 0.0 0
M  V30 2 C 10.3923 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 10.3923 4.4999 0.0 0
M  V30 5 Cl 9.5262 6.9999 0.0 0
M  V30 6 C 8.6602 5.4999 0.0 0
M  V30 7 Cl 11.2583 3.9999 0.0 0
M  V30 8 C 9.5262 3.9999 0.0 0
M  V30 9 C 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCH`HHbbLbbbfJbbrRrbTTvRTTlxD\|`bBB@jjfZjZf@@@ !BbKvH@gx?_`BH_]^}bGu~Oxb}_c~H?M^}bGvH_X`Bb@JHoXb}b@JHoWx@b@KW@h`B_`BHoWx@bOrH@hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04481

>  <Molecule Name 2>
BTM04481

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-12(24)17(5-10(11)9-3-13(25)20(27)14(26)4-9)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VYBQALGXTKCFBG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04481

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

>  <Precursor_InChIKey>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCH`JHbBLbbbfJbbrVRbTTvRTTlxD\|`bBB@jjfZjZf@@@ !Buwu~O}_|bGwWoWx@u{wW@m]}u?q~Owx@u{wWoWx?_c?W_]\BuwwW?Gx?uwvHo]]}_c?W?Gx?uwwW_]_|upI~Owx@uwu~O}\B

>  <Molecule Name>
BTM04482

>  <Molecule Name 2>
BTM04482

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-17(12(24)5-10(11)9-3-13(25)20(27)14(26)4-9)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KOOKJQVREQCSEM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04482

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

>  <Precursor_InChIKey>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 1.4999 0.0 0
M  V30 2 C 15.5884 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 15.5884 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 12.9903 2.2499 0.0 0
M  V30 7 Cl 16.8874 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 C 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.2499 0.0 0
M  V30 26 O 6.4951 1.4999 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.4999 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@bJHrbLbbbfJbbRRVfTTvRTTlxD\B`bBBBJjfZjZf@@@ !B_`CW@hc|u{u~@Hb}_`BH?Gx@bOsW?Hb}_`A~@H`Bu?sW@hb}_`BH?Gx?bKwWoXb}_c~H?Gx?bKvHoX`Bb@I~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04483

>  <Molecule Name 2>
BTM04483

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-5-10(9-3-13(25)20(27)14(26)4-9)17(6-12(11)24)37-8-16(21(34)29-7-19(32)33)30-18(31)2-1-15(28)22(35)36/h3-6,15-16H,1-2,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
OBRPEPWFDQXUAC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
4.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04483

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C=C(Cl)C(=C2)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H

>  <Precursor_InChIKey>
AZXHAWRMEPZSSV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 5.4999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 9.5262 6.9999 0.0 0
M  V30 4 C 8.6602 5.4999 0.0 0
M  V30 5 Br 10.3923 7.4999 0.0 0
M  V30 6 C 8.6602 7.4999 0.0 0
M  V30 7 C 7.7942 5.9999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 O 6.9282 5.4999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Br 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Br 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahQNio`\RPLPcDLq@lRHHrJJKKJJKIYJIQSYIQRqcasrB@hHBjjYjijX@@@ !BupI~@M^}b@KW@m\Bu{wWo]\Buwu~@Gx?upKW?Gx@_`CW@m^}upKWoWx@upJH?M_|_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04484

>  <Molecule Name 2>
BTM04484

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-2-1-10(5-12(11)24)36-17-6-14(26)18(7-13(17)25)37-9-16(21(33)28-8-20(31)32)29-19(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
HWHYIELJUZETJA-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04484

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

>  <Precursor_InChIKey>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 1.4999 0.0 0
M  V30 2 C 10.3923 2.4999 0.0 0
M  V30 3 C 11.2583 2.9999 0.0 0
M  V30 4 C 9.5262 2.9999 0.0 0
M  V30 5 Br 12.1243 2.4999 0.0 0
M  V30 6 C 11.2583 3.9999 0.0 0
M  V30 7 C 9.5262 3.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 O 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Br 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Br 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahQNio`\RPLPcDLq@`bKDrJJKKJJKIKJIQSYIQRqcasrB@hHBjjYjijX@@@ !Bb@JHoWx@_c~H?Hc|_`A~@H`B_`BH_]\Bb@JH@ha}bKvH?H`BbKvH?Gx?bKvHo]^}_c~H@m\BbKwWoX`B_c?W@gx@bKu~Oxc|

>  <Molecule Name>
BTM04485

>  <Molecule Name 2>
BTM04485

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-2-1-10(5-12(11)24)36-17-7-18(14(26)6-13(17)25)37-9-16(21(33)28-8-20(31)32)29-19(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
UJMKXQJBWXMCFK-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(=C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04485

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

>  <Precursor_InChIKey>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 7.4999 0.0 0
M  V30 2 C 9.5262 6.9999 0.0 0
M  V30 3 C 8.6602 7.4999 0.0 0
M  V30 4 C 9.5262 5.9999 0.0 0
M  V30 5 Br 8.6602 8.4999 0.0 0
M  V30 6 C 7.7942 6.9999 0.0 0
M  V30 7 C 8.6602 5.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Br 8.6602 4.4999 0.0 0
M  V30 10 O 6.9282 5.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Br 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahYNio`\RPLPcDDqOLRHHrJJKIYQIPiJIQSYIQRqcapJB@j@HjjYjijX@@@ !BbKvH?Gx?_`BHoXb}_c}~Oxb}b@JHoWx@bOrH@hb}_`BH@hb}b@JHoWx@b@KW@h`B_`BHoWx@b@JH@hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04486

>  <Molecule Name 2>
BTM04486

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-6-13(25)17(7-12(11)24)36-10-1-3-18(14(26)5-10)37-9-16(21(33)28-8-20(31)32)29-19(30)4-2-15(27)22(34)35/h1,3,5-7,15-16H,2,4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
HSICQGWVTLVCPE-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(Br)=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Br)=C(Br)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04486

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

>  <Precursor_InChIKey>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 8.4999 0.0 0
M  V30 2 C 5.1961 7.4999 0.0 0
M  V30 3 C 4.3301 7.0 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 Br 3.4641 7.5 0.0 0
M  V30 6 C 4.3301 6.0 0.0 0
M  V30 7 C 6.0621 6.0 0.0 0
M  V30 8 C 5.1961 5.5 0.0 0
M  V30 9 Br 6.9282 5.5 0.0 0
M  V30 10 O 5.1961 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Br 8.6602 2.4999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahYNio`\RPLPcDDqO@aKDrJJKIYQISIZIQSYIQRqcapJB@j@HjjYjijX@@@ !BbKvH?Gx?_`BHoXb}_c}~Oxb}b@JHoWx@bOrH?Hb}_`BH@h`BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04487

>  <Molecule Name 2>
BTM04487

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-2-1-10(36-17-7-13(25)12(24)6-14(17)26)5-18(11)37-9-16(21(33)28-8-20(31)32)29-19(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
JLBYMGJKUSXHHL-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(OC2=CC(=C(Br)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(Br)=C(Br)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04487

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

>  <Precursor_InChIKey>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Br 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 9.5262 2.9999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 10.3923 2.4999 0.0 0
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 11.2583 2.9999 0.0 0
M  V30 19 C 10.3923 4.4999 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 Br 12.1243 2.4999 0.0 0
M  V30 24 C 11.2583 3.9999 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 Br 12.1243 4.4999 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 8
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@OJhYBao`\RPLPcDDBFlS[DrJJKIIIQQIJJZ[YYQRqcaKjB@jhJBZFjijX@@@ !Bu?sW_Wx@_c?W?M_|_`A~@M_|bOsWoWx@upI~Oxc|u?sWo]^}bKwW_Wx@u?q~Owx?b@JH?M^}bKu~@Hc|u?rH?Gx@bKu~Ox`B

>  <Molecule Name>
BTM04488

>  <Molecule Name 2>
BTM04488

>  <InChI>
InChI=1S/C22H21Br4N3O7S/c23-11-2-1-10(5-12(11)24)36-17-6-13(25)14(26)7-18(17)37-9-16(21(33)28-8-20(31)32)29-19(30)4-3-15(27)22(34)35/h1-2,5-7,15-16H,3-4,8-9,27H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)

>  <InChiKey>
OBAXQHKUCDNHRJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Br4N3O7S

>  <Major_Isotope_Mass>
786.783369

>  <ALogP>
4.331

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04488

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(OC2=CC(Br)=C(Br)C=C2)=CC(Br)=C(Br)C1

>  <Precursor_InChI>
InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

>  <Precursor_InChIKey>
VTMFEPLDDHZBGI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
559.6257

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 Cl 5.1961 2.4999 0.0 0
M  V30 8 C 6.9282 2.4999 0.0 0
M  V30 9 Cl 8.6602 4.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 S 6.9282 1.4999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0
M  V30 18 C 9.5262 0.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.3923 1.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 7.7942 0.0 0.0 0
M  V30 24 N 6.9282 -1.4999 0.0 0
M  V30 25 Cl 11.2583 0.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 7.7942 -2.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 7.7942 -3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 -3.5 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 0.9999 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH`bHXbAHaPHFbLbbbffrTRRbrbTqRTTlxdbJ`bHjBBbZZjZf@@@ !Bo`CW?H`Bu{v~@Ha}o`CW?H`BbOr~@Ha}e?pH?H`B_`A~@Ha}o`CH?Hc|u?rH?Ox@o`BH_[x@b@JH@ha}bGv~@Ox?bOr~@Ha}

>  <Molecule Name>
BTM04489

>  <Molecule Name 2>
BTM04489

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-9(2-4-10)15-16(24)17(25)18(26)19(27)20(15)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XDJZNGYCPIKMSJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04489

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <Precursor_InChIKey>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 Cl 8.6602 2.4999 0.0 0
M  V30 14 C 9.5262 3.9999 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 11.2583 5.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH`bHXbA@`rHFbLbbbffRTVRbrbTqRTTlxdbJ`bHjBBbZZjZf@@@ !B?c|woXa}uws~Opc|?c|woXa}bGwW_Ox?R@I~os^}bKvHo]]|?c|~ws^}bGtwoPb}?c?W_Ox?M{two]]|uws~O{x@M{w~O}]|

>  <Molecule Name>
BTM04490

>  <Molecule Name 2>
BTM04490

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-9(2-4-10)15-16(24)18(26)19(27)20(17(15)25)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
FDLWMQLDSYLMPN-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04490

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <Precursor_InChIKey>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 7.7942 5.9999 0.0 0
M  V30 15 C 6.0621 6.0 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 6.9282 8.5 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 9
M  V30 38 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@DnhVio`\RPH`bHXBMH`rHFbLbbbfbRTQRbrbTqRTTlxDbJ`bBjBBbZZjZf@@@ !Bu?sWo[x@?c?W?H`Bu?r~@M^}bGv~@M_|?m?W?Hc|uwwWoXa}o`CW@h`Bu?rH@m]}o`BH_[x@b@JH@ha}bGv~@Ox?b@J~@Ha}

>  <Molecule Name>
BTM04491

>  <Molecule Name 2>
BTM04491

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-10-3-1-9(2-4-10)15-16(24)18(26)20(19(27)17(15)25)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RQJHHYLWKPNRGF-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04491

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <Precursor_InChIKey>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 8.4999 0.0 0
M  V30 2 C 6.9282 7.4999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Cl 5.1961 7.5 0.0 0
M  V30 6 C 6.0621 6.0 0.0 0
M  V30 7 Cl 8.6602 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Cl 5.1961 5.5 0.0 0
M  V30 10 C 6.9282 5.4999 0.0 0
M  V30 11 Cl 8.6602 5.4999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHaRHbBLbbbffvbRrRbTTvRTTlxd|B`bHh@JjfZjZf@@@ !BupKWoWx@_c?W?H`Bu?sWoWx@_`CW@m^}_`CW@m_|_`CW?M^}upKWoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04492

>  <Molecule Name 2>
BTM04492

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-16-15(17(24)19(26)20(27)18(16)25)9-1-3-10(4-2-9)37-8-12(21(34)29-7-14(32)33)30-13(31)6-5-11(28)22(35)36/h1-4,11-12H,5-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
GGQVITAEIZOSCL-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04492

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-5(2-4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <Precursor_InChIKey>
BTOCFTAWZMMTNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 1.0 0.0 0
M  V30 2 C 10.3923 1.5 0.0 0
M  V30 3 O 10.3923 2.5 0.0 0
M  V30 4 C 9.5262 1.0 0.0 0
M  V30 5 O 8.6602 1.5 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 7.7942 0.9999 0.0 0
M  V30 8 O 10.3923 -0.4999 0.0 0
M  V30 9 C 8.6602 -0.4999 0.0 0
M  V30 10 O 6.9282 1.4999 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 O 6.9282 -0.5 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 O 5.1961 2.5 0.0 0
M  V30 18 C 4.3301 0.9999 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 4.3301 3.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0 CFG=2
M  V30 24 C 1.732 -0.5 0.0 0 CFG=2
M  V30 25 C 2.598 1.0 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 1.732 1.5 0.0 0
M  V30 29 O 2.598 -1.9999 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 C -0.866 0.0 0.0 0
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 C -1.732 -0.4999 0.0 0
M  V30 34 C -0.866 -1.9999 0.0 0
M  V30 35 O -2.598 0.0 0.0 0
M  V30 36 C -1.732 -1.4999 0.0 0
M  V30 37 C -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 23 22 CFG=3
M  V30 23 1 24 23
M  V30 24 1 23 25
M  V30 25 1 24 26 CFG=3
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 33 35
M  V30 35 2 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 9 11
M  V30 39 1 19 21
M  V30 40 1 34 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 23 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQPC@@@DBNIMK@mcdZ\bfbTTrVfbRJTTRQbRfPbbQTNKUUUTDDUUU@DU@`tnd@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|RKu~@E_|usuW?G{__hCWO]\}U?qW?Gx@usuW?E_|_hCWOU_|U?p

>  <Molecule Name>
BTM04493

>  <Molecule Name 2>
BTM04493

>  <InChI>
InChI=1S/C26H34O12/c1-35-19-9-13(3-5-17(19)29)7-15(11-27)16(12-28)8-14-4-6-18(20(10-14)36-2)37-26-23(32)21(30)22(31)24(38-26)25(33)34/h3-6,9-10,15-16,21-24,26-32H,7-8,11-12H2,1-2H3,(H,33,34)/t15-,16-,21?,22?,23?,24?,26?/m0/s1

>  <InChiKey>
KEJQZUWQIORRTE-RPYSHVLTSA-N

>  <SMILES>
OC[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H34O12

>  <Major_Isotope_Mass>
538.205027

>  <ALogP>
0.621

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04493

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_SMILE>
OC[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

>  <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
362.1729

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.9999 0.0 0
M  V30 2 O 7.2942 0.1339 0.0 0
M  V30 3 O 8.2942 1.866 0.0 0
M  V30 4 O 6.9282 1.4999 0.0 0
M  V30 5 O 8.6602 0.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0 CFG=2
M  V30 16 C 1.732 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 O 1.732 1.5 0.0 0
M  V30 21 O 2.598 -1.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 O -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 C -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 15 14 CFG=3
M  V30 15 1 16 15
M  V30 16 1 15 17
M  V30 17 1 16 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 11 13
M  V30 31 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 15 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAJ@HHpPVRkn@HrRPzJIHiQQIFIJYJMOZuAAEUUPAE@ar|`@ !B|wbt^Hb}u{vH@gx@bGwW@h`Bb@KWoXa}b@JHoX`B_c}~@Hb}u{wW@hc|bGu~@Hc|bOrHoWx@b@JH@`

>  <Molecule Name>
BTM04494

>  <Molecule Name 2>
BTM04494

>  <InChI>
InChI=1S/C20H26O9S/c1-27-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(20(10-14)28-2)29-30(24,25)26/h3-6,9-10,15-16,21-23H,7-8,11-12H2,1-2H3,(H,24,25,26)/t15-,16-/m0/s1

>  <InChiKey>
UYIGCUYDCWYJAR-HOTGVXAUSA-N

>  <SMILES>
OC[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(OS(O)(=O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26O9S

>  <Major_Isotope_Mass>
442.129753

>  <ALogP>
2.0304

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04494

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_SMILE>
OC[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

>  <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
362.1729

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 O 2.598 -1.9999 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 0.866 3.0 0.0 0
M  V30 20 C 0.0 1.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O 0.866 4.0 0.0 0
M  V30 24 C 0.0 2.5 0.0 0
M  V30 25 O -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 C 0.0 4.5 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 C -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 20 24
M  V30 31 1 22 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgAJ@HHpPsQ{n@HrRPyQQIJZIIJZYIY{VZuUUT@@DQU@adx`@ !BmGos^}\Bb@KWo]\Bu{u~@Gx?u?rH@hb}u{vH_Wx@u?q~Ox`Bb@KWo]^}bKu~@M\B_c~H@hc|u{wWoP

>  <Molecule Name>
BTM04495

>  <Molecule Name 2>
BTM04495

>  <InChI>
InChI=1S/C20H26O9S/c1-27-19-9-13(3-5-17(19)22)7-15(11-21)16(12-29-30(24,25)26)8-14-4-6-18(23)20(10-14)28-2/h3-6,9-10,15-16,21-23H,7-8,11-12H2,1-2H3,(H,24,25,26)/t15-,16-/m0/s1

>  <InChiKey>
FGMVDFZVCZUDGI-HOTGVXAUSA-N

>  <SMILES>
O(C[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H26O9S

>  <Major_Isotope_Mass>
442.129753

>  <ALogP>
2.3744

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04495

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_SMILE>
OC[C@@H]([C@@H](CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

>  <Precursor_InChIKey>
PUETUDUXMCLALY-HOTGVXAUSA-N

>  <Precursor_Major_Isotope_Mass>
362.1729

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHapHBbLhcHhhihYhihd]DhildhiYqIyEADPDQEUSMUMS@@@@ !Bb@I~@Hb}upJH?Gx?bOq~@Hb}bOsW@hb}_`CWoWx@b@KW@m\BupKWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04496

>  <Molecule Name 2>
BTM04496

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(26)19(9)28)16-18(27)10(24)5-11(25)20(16)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PDSLQWJCIJWTNO-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04496

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

>  <Precursor_InChIKey>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 Cl 7.7942 5.9999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 Cl 11.2583 5.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 Cl 8.6602 2.4999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 5.1961 4.5 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHarHBbD`cHhhihYhiibeDhildhiYqIyEADPDQEUSMUMS@@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`B_`CWoX`Bu?q~O}_|_`CWo]^}upKWo]\B_c?WoXb}u{u~O}_|_c?Wo]^}u?sW@gx?_`CWoWx?u?p

>  <Molecule Name>
BTM04497

>  <Molecule Name 2>
BTM04497

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(17(25)19(9)27)16-18(26)10(24)5-13(20(16)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
CZABJOXBUDQSOZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04497

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

>  <Precursor_InChIKey>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.9282 5.4999 0.0 0
M  V30 4 C 6.0621 6.9999 0.0 0
M  V30 5 C 7.7942 5.9999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 Cl 5.1961 7.4999 0.0 0
M  V30 8 C 6.9282 7.4999 0.0 0
M  V30 9 Cl 8.6602 5.5 0.0 0
M  V30 10 C 7.7942 7.0 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 8.6602 7.5 0.0 0
M  V30 14 Cl 5.1961 4.5 0.0 0
M  V30 15 C 6.0621 2.9999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 5.1961 2.5 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHBbD`cHhhhhiUDXTeDhildhiYqIyE@TPEAEUSMUMS@@@@ !Bb@I~@Ha}b@KW@gx?b@I~@Ha}_`CWoXc|b@KW?M_|_`CWo]\Bu{wW@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04498

>  <Molecule Name 2>
BTM04498

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-5-10(24)19(27)16(18(9)26)8-1-3-13(20(28)17(8)25)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
UBNLTMZNASNHHR-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04498

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

>  <Precursor_InChIKey>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 6.9999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPHabHDbCHbrHBBLhcHhhhhiUDYdmDhildhiYqIyE@TPEAEUSMUMS@@@@ !B_`CW@h`B_`CW_Xa}_`CW?Hc|upI~Owx@_`CWo]^}u?q~O}^}uwwW?M^}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04499

>  <Molecule Name 2>
BTM04499

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(16-18(27)10(24)5-11(25)19(16)28)17(26)20(9)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
FMZIYUDRVKIOGP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04499

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

>  <Precursor_InChIKey>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 2.2499 0.0 0
M  V30 14 C 14.2894 4.4999 0.0 0
M  V30 15 N 10.3923 -0.75 0.0 0
M  V30 16 C 7.7942 -0.7499 0.0 0
M  V30 17 Cl 11.6913 1.4999 0.0 0
M  V30 18 C 14.2894 1.4999 0.0 0
M  V30 19 Cl 14.2894 5.9999 0.0 0
M  V30 20 C 15.5884 3.7499 0.0 0
M  V30 21 C 10.3923 -2.25 0.0 0
M  V30 22 O 7.7942 -2.2499 0.0 0
M  V30 23 N 6.4951 0.0 0.0 0
M  V30 24 Cl 14.2894 0.0 0.0 0
M  V30 25 C 15.5884 2.2499 0.0 0
M  V30 26 Cl 16.8874 4.4999 0.0 0
M  V30 27 O 9.0932 -2.9999 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@GFdZe`XRZPH``HXb@haJHzbIhcHhhheBihhheMLifdhiYpidMADTPUDSQMUMS@@@@ !Bu{u~O}_|bKwW_Wx@uwvH?Gx?u?rHo]]}bKvH?Gx?u?q~Oxc|_c~Ho]^}bKwWoXb}bKu~Oxc|_c~HoXb}bOrH?Gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04500

>  <Molecule Name 2>
BTM04500

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-9-2-1-8(16-17(26)10(24)5-11(25)18(16)27)20(19(9)28)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OWPUKILKHCXNRH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04500

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C=C2)Cl)Cl)=C(C(=CC(=C1Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)12(5)19)8-10(17)6(14)3-7(15)11(8)18/h1-3H

>  <Precursor_InChIKey>
CXOYNJAHPUASHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 7.7942 5.9999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 8.6602 7.4999 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 Cl 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Hah^io`\RPH`bHXBGHcJHjbLbbbfbtrbTtRTlvRTTlxdBJ`bH`hJbfZjZf@@@ !B_c~H_]^}bOq~O}\B_c~Ho]^}u{u~Ox`BupKWoXb}bKwWoWx@_c~H@h`Bu?rH?M_|_`CWoWx@u?sW?M^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04501

>  <Molecule Name 2>
BTM04501

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-11(18(25)12(24)6-9)10-1-3-15(20(27)19(10)26)37-8-14(21(34)29-7-17(32)33)30-16(31)4-2-13(28)22(35)36/h1,3,5-6,13-14H,2,4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XOKPXDLVHZLDDT-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04501

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 6.0621 5.9999 0.0 0
M  V30 16 C 4.3301 6.0 0.0 0
M  V30 17 C 3.4641 4.5 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 4.3301 7.0 0.0 0
M  V30 21 C 3.4641 5.5 0.0 0
M  V30 22 Cl 2.598 4.0 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Hah^io`\RPH``HdbGHcJHjbLbbbbTTqbTtRTlvRTTlxTBJ`bJ@hJbfZjZf@@@ !B_`BH?M_|bGu~@M]}_`BH?Hc|upKW?Gx?bGu~@M^}u{vH?Gx?uwq~Owx?bGwWoXa}_c~H?Gx?bGvH_Xc|bOq~Owx@bGu~Oxc|

>  <Molecule Name>
BTM04502

>  <Molecule Name 2>
BTM04502

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-11(18(26)13(25)6-9)10-1-2-12(24)20(19(10)27)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LEEKYYYKRBRCRD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04502

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 11.6913 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 7.7942 3.75 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 6.4951 4.5 0.0 0
M  V30 14 C 7.7942 2.25 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 Cl 6.4951 6.0 0.0 0
M  V30 18 C 5.1961 3.75 0.0 0
M  V30 19 C 6.4951 1.5 0.0 0
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 O 10.3923 -2.25 0.0 0
M  V30 22 N 11.6913 0.0 0.0 0
M  V30 23 Cl 3.8971 4.5 0.0 0
M  V30 24 C 5.1961 2.25 0.0 0
M  V30 25 Cl 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -2.9999 0.0 0
M  V30 27 C 6.4951 -3.0 0.0 0
M  V30 28 C 12.9903 -0.75 0.0 0
M  V30 29 C 6.4951 -4.5 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 5.1961 -5.2499 0.0 0
M  V30 32 O 15.5884 -0.7499 0.0 0
M  V30 33 O 14.2894 1.4999 0.0 0
M  V30 34 N 3.8971 -4.4999 0.0 0
M  V30 35 C 5.1961 -6.75 0.0 0
M  V30 36 O 6.4951 -7.5 0.0 0
M  V30 37 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@GJhRio`\RPH``HXb@hajHFbLbbbbTJfbbRfbTsRTTlxTRz`bJHJ`fbZjZf@@@ !BbOq~@Hb}upJH?Gx?bOsWoWx@bKwW?Hc|upKWoWx@bKu~@Gx@upJH?M_|b@KW@m_|_`CWoWx@u?sW@m^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04503

>  <Molecule Name 2>
BTM04503

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-11(18(26)13(25)6-9)10-1-2-12(24)19(27)20(10)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
DGNOYBOIEUKAPH-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04503

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 Cl 7.7942 5.9999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 Cl 11.2583 5.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 C 9.5262 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHcrHbBLbbbfafbtQRbTTvRTTlxd\B`bHBBJjfZjZf@@@ !BoX`?_orHo]]}b@A~_X`?_`JH_Xb}u?rHOwx?_kvHo]^}us}~o]\?_osWo]\@_kwW?M\?_osWo]^}us}~Ow{|u{vHo]_|us}~

>  <Molecule Name>
BTM04504

>  <Molecule Name 2>
BTM04504

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-12-2-1-10(19(26)20(12)27)11-5-9(6-13(24)18(11)25)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
RNYWGTPCEFNIDM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04504

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.9999 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 C 4.3301 3.9999 0.0 0
M  V30 4 C 3.4641 5.5 0.0 0
M  V30 5 Cl 4.3301 3.0 0.0 0
M  V30 6 C 5.1961 4.5 0.0 0
M  V30 7 Cl 2.598 6.0 0.0 0
M  V30 8 C 4.3301 5.9999 0.0 0
M  V30 9 C 6.0621 3.9999 0.0 0
M  V30 10 C 5.1961 5.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 7.7942 3.9999 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 Cl 8.6602 4.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbCHcpHbbLbbbfafbtRJbTTvRTTlxd\B`bHBBJjfZjZf@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@upI~Owx@u{wWo]_|_c}~O}^}u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04505

>  <Molecule Name 2>
BTM04505

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-11(10-1-2-12(24)20(27)19(10)26)18(25)15(6-9)37-8-14(21(34)29-7-17(32)33)30-16(31)4-3-13(28)22(35)36/h1-2,5-6,13-14H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
UKNXHXTYXDRNNU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04505

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 10.3923 3.75 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 Cl 7.7942 3.75 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 Cl 10.3923 8.25 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 11.6913 1.4999 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 6.4951 1.5 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 5.1961 2.25 0.0 0
M  V30 31 C 15.5884 -0.75 0.0 0
M  V30 32 O 5.1961 3.75 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 16.8874 0.0 0.0 0
M  V30 35 C 15.5884 -2.25 0.0 0
M  V30 36 O 14.2894 -3.0 0.0 0
M  V30 37 O 16.8874 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbC@`JHRbLbbbfafbRbUbTTvRTTlxd\b`bHBBbjfZjZf@@@ !Bb@I~@Hb}u?rH?Gx?bOq~@Hb}bOsW?Hb}_`A~@Hc|bOsW?M_|bKvH?Gx?bKwWoXb}_c~H?Gx?bKvHoXc|b@I~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04506

>  <Molecule Name 2>
BTM04506

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-9-5-11(10-1-2-12(24)19(27)18(10)26)20(13(25)6-9)37-8-15(21(34)29-7-17(32)33)30-16(31)4-3-14(28)22(35)36/h1-2,5-6,14-15H,3-4,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
YPNOMBYAPOFLDG-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04506

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 14.2894 4.4999 0.0 0
M  V30 4 C 15.5884 2.2499 0.0 0
M  V30 5 Cl 14.2894 5.9999 0.0 0
M  V30 6 C 12.9903 3.7499 0.0 0
M  V30 7 Cl 16.8874 1.4999 0.0 0
M  V30 8 C 14.2894 1.4999 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.75 0.0 0
M  V30 15 S 10.3923 2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 Cl 10.3923 8.25 0.0 0
M  V30 18 C 9.0932 6.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 Cl 7.7942 3.7499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 10.3923 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 9.0932 -4.5 0.0 0
M  V30 36 C 10.3923 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 9.0932 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbCHapHBbLhcHhhihYhihd]DhildhiYqIyEADPuUUUSMUMSB@@@ !B_c~H_]^}b@I~O}\B_c~Ho]^}_c~H@m^}bGu~@Ha}_c~H?H`Bb@I~@H`BupJHo]^}_`A~Ox`BbOrHoWx@b@KW?Hc|_`BHoWx?b@H

>  <Molecule Name>
BTM04507

>  <Molecule Name 2>
BTM04507

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-2-1-8(17(26)19(9)28)16-18(27)10(24)5-11(25)20(16)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,10,12-13,20H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PJPJCEIBXFQVLU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
3.2496

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04507

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC(=C2)Cl)Cl)Cl)=C(C(=C(Cl)C=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-5-3-7(10(16)9(15)4-5)6-1-2-8(14)12(18)11(6)17/h1-4H

>  <Precursor_InChIKey>
YFSLABAYQDPWPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 N 5.1961 -0.5 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 C 5.1961 2.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 6.0621 3.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqPP@DZ@kp\bbTRRbNTdYjBAbf@@@ !B@m\@_kwW@h`?_osW@Gz}u{wW@m\BbOsW@G{|bKvH@Gx

>  <Molecule Name>
BTM04508

>  <Molecule Name 2>
BTM04508

>  <InChI>
InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)

>  <InChiKey>
FWYPSSZPXQVFRB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CNC(=O)C1=CC=CC=C1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12N2O4

>  <Major_Isotope_Mass>
236.079707

>  <ALogP>
-0.2295

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04508

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CNC(=O)C1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

>  <Precursor_InChIKey>
QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
179.0582

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -6.4951 -4.4999 0.0 0
M  V30 24 C -9.0932 -2.9999 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -7.7942 -5.2499 0.0 0
M  V30 27 C -5.1961 -5.2499 0.0 0
M  V30 28 C -9.0932 -4.4999 0.0 0
M  V30 29 C -7.7942 -6.7499 0.0 0
M  V30 30 C -5.1961 -6.7499 0.0 0
M  V30 31 C -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 1 19 20
M  V30 33 2 22 25
M  V30 34 2 26 28
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKDfyYm^yYUywDTRrjFfvn^Zjjj`@@@@@`@@@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m~~Owx@uwvH@m\B_`BHoWx@u?rH?Hc|u?q~@Ha}_`CW_]\BupKW?M^}

>  <Molecule Name>
BTM04509

>  <Molecule Name 2>
BTM04509

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
WQFQOXCLGCLRMC-UHFFFAOYSA-N

>  <SMILES>
C12=C(C3=C(C(=C1)OC4OC(C(O)C(O)C4O)C(O)=O)C=CC=C3)C=CC5=C2C=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04509

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VXFDOYXVHRYCGS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C3=C(C(=C1)O)C=CC=C3)C=CC4=C2C=CC=C4

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H

>  <Precursor_InChIKey>
VXFDOYXVHRYCGS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0 CFG=2
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=2
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=1
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 2 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSUHIDpjSd@@ !Bu{wW?Gx?_`CWoXb}u{wW@gx?_c?Wo]_|u{wW?Gx?u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04510

>  <Molecule Name 2>
BTM04510

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11+,12-,13+,14?

>  <InChiKey>
AIZVFWWATYHWFZ-LETAHMNUSA-N

>  <SMILES>
[C@@H]1(C([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04510

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.2499 0.0 0
M  V30 2 C 10.3923 6.7499 0.0 0
M  V30 3 C 9.0932 5.9999 0.0 0 CFG=1
M  V30 4 C 11.6913 5.9999 0.0 0 CFG=1
M  V30 5 Cl 7.7942 6.75 0.0 0
M  V30 6 C 9.0932 4.5 0.0 0 CFG=2
M  V30 7 Cl 12.9903 6.7499 0.0 0
M  V30 8 C 11.6913 4.4999 0.0 0 CFG=1
M  V30 9 Cl 7.7942 3.75 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 S 10.3923 2.2499 0.0 0
M  V30 13 C 9.0932 1.4999 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 6 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAQBhcPQdTTTtvrTRbfrRbegIUUUUUSMUMSQDSDhnP@ !BbGu~Ox`BuwvHoWx@bKu~Ox`BbOrH_X`BbGvH@gx?bGwWoXa}_c~H?Gx?bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM04511

>  <Molecule Name 2>
BTM04511

>  <InChI>
InChI=1S/C16H22Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9-14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t5?,6?,9-,10-,11-,12+,13+,14?/m1/s1

>  <InChiKey>
AIZVFWWATYHWFZ-LLNHEMQYSA-N

>  <SMILES>
[C@@H]1([C@@H](C([C@H]([C@@H]([C@H]1Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22Cl5N3O6S

>  <Major_Isotope_Mass>
558.967195

>  <ALogP>
0.753

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04511

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

>  <Precursor_InChIKey>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

>  <Precursor_Major_Isotope_Mass>
287.86

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 Cl 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Cl 9.5262 2.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 Cl 9.5262 6.9999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 5.1961 4.5 0.0 0
M  V30 17 C 6.0621 3.0 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 Cl 5.1961 2.5 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHcrHbBDhcHhhiicDeEeeDhildhiYqHxEADQ@DUUSMUMS@@@@ !B@m^}upA~Ow{|upJH?M^}upA~@G{|upJH@Gx@_`KW@h`Bb@A~@GxBb@A~oX`BbC}~?Hb}b@A~oX`Bb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM04512

>  <Molecule Name 2>
BTM04512

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(9-5-11(24)19(27)20(28)17(9)25)4-14(18(10)26)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
XIZAFUQJSNBZBV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04512

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Cl 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 Cl 8.6602 5.4999 0.0 0
M  V30 8 C 6.9282 5.4999 0.0 0
M  V30 9 Cl 5.1961 7.5 0.0 0
M  V30 10 C 6.0621 5.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 6.0621 3.9999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Cl 5.1961 2.5 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 Cl 8.6602 2.4999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHXbAHcrHbbD`cHhhiicDeEleDhildhiYqHxEADQ@DUUSMUMS@@@@ !Bu?q~@M^}bOsW?Gx?u?q~@M^}uwwW?Gx?u{wWo]_|_c}~O}]}upKW_]\B_c?W_Xb}uwu~O}\B_c?W_]]}u?sW?Gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM04513

>  <Molecule Name 2>
BTM04513

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-5-9(17(26)19(28)18(10)27)8-3-11(24)20(12(25)4-8)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
RYQNNVKNECTTAS-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04513

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 11.2583 3.9999 0.0 0
M  V30 21 C 10.3923 5.4999 0.0 0
M  V30 22 Cl 9.5262 6.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 11.2583 5.9999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Had^e`XRZPH`bHXbA@cJHjbIhcHhhiiehdeEDeMibdhiYqHDUADQPPUEMMUMS@@@@ !B@m^}upA~Ow{|upJH?M^}upA~@Gx?_osW@hb}upA~@Gx?_`KW@m\Bb@JHo]\@_kwW@GxBus}~@m^}u{wWOwx?_`KWoXb}upKWOwx

>  <Molecule Name>
BTM04514

>  <Molecule Name 2>
BTM04514

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(4-11(24)18(10)26)9-5-14(19(27)20(28)17(9)25)38-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
FKVLOFRCLOUQEE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04514

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 C 6.0621 7.0 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 Cl 8.6602 7.4999 0.0 0
M  V30 21 C 6.9282 7.5 0.0 0
M  V30 22 Cl 5.1961 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 Cl 6.9282 8.5 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@Had^e`XRZPH`bHXBMHcJHjbIhcHhhihdileEDeMibdhiYqHDUADQPPUEMMUMS@@@@ !B_`CW?Hc|u{u~@Hb}_`CW@h`BbOrH@gx@u{vHo]_|u?rH?Gx?_`CWo]^}bKwWoXb}u?q~Oxc|_c~HoXb}bOrH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04515

>  <Molecule Name 2>
BTM04515

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(4-11(24)18(10)27)9-5-12(25)20(19(28)17(9)26)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SIVMUHROYIWFFM-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.645

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04515

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 C 15.5884 6.7499 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 O 6.4951 1.5 0.0 0
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 12.9903 -0.75 0.0 0
M  V30 26 Cl 16.8874 5.9999 0.0 0
M  V30 27 C 15.5884 8.2499 0.0 0
M  V30 28 Cl 14.2894 10.5 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 Cl 16.8874 8.9999 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 N 2.598 -2.25 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 22 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@KLdTf`XRZPH``HXbIHbZHvbGhcHhhheCeEDhdieEeliiYpiTmADTUPS@uEUMS@@@@ !BbOq~@Hb}u?rH@gx?b@KWoWx@bKwW?Hc|u{u~@Hb}_`CW?H`Bu?rH@h`B_`CWoWx@bGu~@Gx@u?sW?Hc|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04516

>  <Molecule Name 2>
BTM04516

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(4-11(24)18(10)27)9-5-12(25)19(28)20(17(9)26)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LUNBVZXWXBDSDK-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04516

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 6.9282 -0.5 0.0 0
M  V30 17 C 5.1961 -0.4999 0.0 0
M  V30 18 C 10.3923 2.4999 0.0 0
M  V30 19 C 9.5262 0.9999 0.0 0
M  V30 20 C 7.7942 0.0 0.0 0
M  V30 21 O 5.1961 -1.4999 0.0 0
M  V30 22 N 4.3301 0.0 0.0 0
M  V30 23 Cl 11.2583 2.9999 0.0 0
M  V30 24 C 10.3923 1.4999 0.0 0
M  V30 25 Cl 9.5262 0.0 0.0 0
M  V30 26 O 7.7942 0.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 3.4641 -0.4999 0.0 0
M  V30 29 Cl 11.2583 0.9999 0.0 0
M  V30 30 C 8.6602 -1.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 -2.0 0.0 0
M  V30 33 O 1.732 -0.4999 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 N 10.3923 -1.5 0.0 0
M  V30 36 C 9.5262 -3.0 0.0 0
M  V30 37 O 8.6602 -3.5 0.0 0
M  V30 38 O 10.3923 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 19 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@OJdRi`XRZPH`bHXBAHajHFbChcHhhihdUEDdhheMblhiYqHeuADQTEAMDuUMS@@@@ !Bu{wW?Gx?_`CW_Xb}uwwW@gx?b@I~Oxb}uwvHoX`B_c}~Owx?bKwWoXb}u{vHoXb}_c~H@gx?_c~HoXb}bOrH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04517

>  <Molecule Name 2>
BTM04517

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-10-3-8(4-11(24)17(10)26)9-5-12(25)18(27)19(28)20(9)38-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
WQKHGEQRKWFXIC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.7724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04517

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 3.4641 2.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 Cl 2.598 3.0 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0
M  V30 7 Cl 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 3.0 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 6.9282 2.4999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 2.9999 0.0 0
M  V30 17 Cl 6.9282 5.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 Cl 8.6602 2.4999 0.0 0
M  V30 21 Cl 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 5.1961 -1.4999 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 6.0621 -1.9999 0.0 0
M  V30 29 C 4.3301 -1.9999 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 4.3301 -2.9999 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 3.4641 -3.4999 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 2.598 -2.9999 0.0 0
M  V30 37 C 3.4641 -4.4999 0.0 0
M  V30 38 O 4.3301 -5.0 0.0 0
M  V30 39 O 2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHXbCHapHBbLh`jHrJJJXjJJZIYFIQSYIQRs`SrJBHIjjjjifjfia@@@ !BbKvH@gx?_`BH_]^}bGu~Oxb}_c~H@m^}bGu~@Ha}_c~H@h`Bb@JHoWx@b@KW@hb}u{u~@Gx?bOrH?Hb}_`BH@m\Bb@I~@Hb}_c~H@`

>  <Molecule Name>
BTM04518

>  <Molecule Name 2>
BTM04518

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-8-3-7(4-9(24)15(8)25)14-16(26)17(27)18(28)19(29)20(14)39-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,17,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
PWFBKCYALMHCBU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(C(Cl)=C(C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.6183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04518

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=C(Cl)C(=C2)Cl)Cl)Cl)=CC(=C(Cl)C(=C1)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H

>  <Precursor_InChIKey>
XUAWBXBYHDRROL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.9422 -0.6594 0.0 0
M  V30 2 C 15.2731 0.0837 0.0 0
M  V30 3 O 15.5821 1.0347 0.0 0
M  V30 4 C 14.2949 -0.1241 0.0 0
M  V30 5 O 13.6258 0.6189 0.0 0
M  V30 6 C 13.9859 -1.0752 0.0 0
M  V30 7 C 12.6477 0.411 0.0 0
M  V30 8 O 14.6551 -1.8183 0.0 0
M  V30 9 C 13.0078 -1.2831 0.0 0
M  V30 10 O 11.9785 1.1542 0.0 0
M  V30 11 C 12.3386 -0.5399 0.0 0
M  V30 12 O 12.6988 -2.2341 0.0 0
M  V30 13 C 11.0004 0.9462 0.0 0 CFG=2
M  V30 14 O 11.3605 -0.7479 0.0 0
M  V30 15 C 10.6914 -0.0047 0.0 0
M  V30 16 C 10.3313 1.6894 0.0 0
M  V30 17 C 9.7132 -0.2126 0.0 0
M  V30 18 C 9.3531 1.4815 0.0 0
M  V30 19 C 9.4042 -1.1637 0.0 0
M  V30 20 C 9.0441 0.5304 0.0 0 CFG=2
M  V30 21 C 8.4261 -1.3716 0.0 0
M  V30 22 C 8.0659 0.3225 0.0 0 CFG=2
M  V30 23 C 8.375 1.2736 0.0 0
M  V30 24 C 7.7569 -0.6284 0.0 0 CFG=2
M  V30 25 C 7.3968 1.0657 0.0 0
M  V30 26 C 6.7788 -0.8364 0.0 0 CFG=1
M  V30 27 C 6.4187 0.8577 0.0 0
M  V30 28 C 6.1096 -0.0932 0.0 0 CFG=2
M  V30 29 C 6.2788 -1.7024 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 31 C 5.3665 0.5758 0.0 0
M  V30 32 C 5.3006 -1.4945 0.0 0
M  V30 33 C 4.3301 0.0 0.0 0 CFG=1
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 4.3301 1.0 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0 CFG=2
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 1.732 -1.5 0.0 0
M  V30 40 C 0.866 1.0 0.0 0
M  V30 41 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 33 30
M  V30 33 1 33 34
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 37 36
M  V30 37 1 37 38
M  V30 38 1 37 39 CFG=1
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 9 11
M  V30 42 1 18 20
M  V30 43 1 22 24
M  V30 44 1 27 28
M  V30 45 1 30 32 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 13 20 22 24 26 28 30 33 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[PN@@@DBNIMKLbfbTTrVfRfTRrTtRLVTTDTbrjzVvn~ZjjjjijjjjjjjjjdLVRjWRffrnPLIP@ !Besu~Wy\B_d@WOU_|oe}W@gy@EsvWoY\BepIWOWx@YpIWPi\}_`CW@i]B?dA~@Gz`YtKW@gz`KzToFcG@psaedN}fmHQedN}fYYCsv~}fmHP

>  <Molecule Name>
BTM04519

>  <Molecule Name 2>
BTM04519

>  <InChI>
InChI=1S/C34H56O7/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(13-15-33(21,5)26(23)14-16-34(24,25)6)40-32-29(37)27(35)28(36)30(41-32)31(38)39/h9,18-20,22-30,32,35-37H,7-8,10-17H2,1-6H3,(H,38,39)/t19-,20-,22+,23+,24-,25+,26+,27?,28?,29?,30?,32?,33+,34-/m1/s1

>  <InChiKey>
HDCORESRTLCDHB-YDMCMVFZSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)CC4)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H56O7

>  <Major_Isotope_Mass>
576.402604

>  <ALogP>
0.3315

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04519

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGNBVLSWZMBQTH-PODYLUTMSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C

>  <Precursor_InChI>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

>  <Precursor_InChIKey>
SGNBVLSWZMBQTH-PODYLUTMSA-N

>  <Precursor_Major_Isotope_Mass>
400.3705

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 18.9715 0.6165 0.0 0
M  V30 2 O 17.8568 -0.3871 0.0 0
M  V30 3 O 20.0862 1.6202 0.0 0
M  V30 4 O 17.9678 1.7313 0.0 0
M  V30 5 O 19.9752 -0.4981 0.0 0
M  V30 6 C 16.5006 1.4194 0.0 0 CFG=2
M  V30 7 C 16.0371 -0.0071 0.0 0
M  V30 8 C 15.4969 2.5341 0.0 0
M  V30 9 C 14.5699 -0.319 0.0 0
M  V30 10 C 14.0297 2.2222 0.0 0
M  V30 11 C 14.1063 -1.7455 0.0 0
M  V30 12 C 13.5662 0.7957 0.0 0 CFG=2
M  V30 13 C 12.6391 -2.0574 0.0 0
M  V30 14 C 12.0989 0.4838 0.0 0 CFG=2
M  V30 15 C 12.5625 1.9104 0.0 0
M  V30 16 C 11.6354 -0.9427 0.0 0 CFG=2
M  V30 17 C 11.0952 1.5985 0.0 0
M  V30 18 C 10.1682 -1.2546 0.0 0 CFG=1
M  V30 19 C 9.628 1.2866 0.0 0
M  V30 20 C 9.1645 -0.1398 0.0 0 CFG=2
M  V30 21 C 9.4182 -2.5536 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 23 C 8.0498 0.8638 0.0 0
M  V30 24 C 7.951 -2.2417 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0 CFG=1
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 6.4951 1.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 2.598 -0.75 0.0 0 CFG=2
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 2.598 -2.25 0.0 0
M  V30 32 C 1.299 1.5 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 25 26
M  V30 26 1 25 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 29 28
M  V30 29 1 29 30
M  V30 30 1 29 31 CFG=1
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 10 12
M  V30 34 1 14 16
M  V30 35 1 19 20
M  V30 36 1 22 24 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 12 14 16 18 20 22 25 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPBH@HDLB@@cIIChdieDleMDcEeEIMKODljnejjfjjjjjjjjiJEhkExhidjdMCd@@ !BeT|_Egy@rCvW@e\}_`Ag@e]Besu~@M\BetK~PGx@_jAgPm\B_j@oiR|ZL\CCNFVP{vZtaFVP{vYedOO[{vZta@

>  <Molecule Name>
BTM04520

>  <Molecule Name 2>
BTM04520

>  <InChI>
InChI=1S/C28H48O4S/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(32-33(29,30)31)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26H,7-8,10-17H2,1-6H3,(H,29,30,31)/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

>  <InChiKey>
NNLNVKVMYKIRMN-PODYLUTMSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OS(O)(=O)=O)CC4)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H48O4S

>  <Major_Isotope_Mass>
480.327331

>  <ALogP>
1.9274

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04520

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGNBVLSWZMBQTH-PODYLUTMSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC1)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C

>  <Precursor_InChI>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

>  <Precursor_InChIKey>
SGNBVLSWZMBQTH-PODYLUTMSA-N

>  <Precursor_Major_Isotope_Mass>
400.3705

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -6.4951 -4.4999 0.0 0
M  V30 24 C -9.0932 -2.9999 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -7.7942 -5.2499 0.0 0
M  V30 27 C -9.0932 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 29 2 22 25
M  V30 30 2 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAp@@HIrVkIMrsZ}rrkheIsT\umUUUP@@@A@@@@ !Buwu~O}\B_`AWoS]|oc|w@gx@U{uW_X`BupI~@Hb}b@KW@h`BbKu~@Gx@bKvH@m\Bb@JHoP

>  <Molecule Name>
BTM04521

>  <Molecule Name 2>
BTM04521

>  <InChI>
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)

>  <InChiKey>
VVADHOLYTSDFGC-UHFFFAOYSA-N

>  <SMILES>
C12=CC=CC=C1C(=CC3=C2C=CC=C3)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H18O7

>  <Major_Isotope_Mass>
370.105253

>  <ALogP>
1.5772

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04521

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZKIUEHLEXLYKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC=C1C(=CC3=C2C=CC=C3)O

>  <Precursor_InChI>
InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H

>  <Precursor_InChIKey>
DZKIUEHLEXLYKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
194.0731

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 2.25 0.0 0
M  V30 21 C -5.1961 2.25 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -7.7942 -2.2499 0.0 0
M  V30 24 C -7.7942 3.75 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -5.1961 3.75 0.0 0
M  V30 27 C -6.4951 4.5 0.0 0
M  V30 28 C -3.8971 4.5 0.0 0
M  V30 29 C -6.4951 6.0 0.0 0
M  V30 30 C -3.8971 6.0 0.0 0
M  V30 31 C -5.1961 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 20 25
M  V30 25 2 21 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 2 19 23
M  V30 33 1 22 25
M  V30 34 1 26 27
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolPN@@@DBNIMKLbfbTTrVfbTTtQrRDTRZjFfVn^Zjjj`@@@@@`@@@ !BbOs~@Hb}oc}H?@b}?`@HOWx?ROqH_M]}bKu~O}\BbGwW_]^}_c~H?Gx?u?rHo]^}bKvH@hc|bKuH_T`B

>  <Molecule Name>
BTM04522

>  <Molecule Name 2>
BTM04522

>  <InChI>
InChI=1S/C24H20O7/c25-19-20(26)22(23(28)29)31-24(21(19)27)30-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-11,19-22,24-27H,(H,28,29)

>  <InChiKey>
SHWOKDNWGDJIIA-UHFFFAOYSA-N

>  <SMILES>
C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H20O7

>  <Major_Isotope_Mass>
420.120903

>  <ALogP>
2.4856

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04522

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBPCCBLJHAAYFD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O

>  <Precursor_InChI>
InChI=1S/C18H12O/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h1-11,19H

>  <Precursor_InChIKey>
PBPCCBLJHAAYFD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
244.0888

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.8561 6.8035 0.0 0
M  V30 2 C 9.1654 6.0476 0.0 0
M  V30 3 C 9.1654 4.5357 0.0 0
M  V30 4 C 10.4748 6.8035 0.0 0
M  V30 5 Br 7.8561 3.7797 0.0 0
M  V30 6 C 10.4748 3.7797 0.0 0
M  V30 7 Br 10.4748 8.3155 0.0 0
M  V30 8 C 11.7841 6.0476 0.0 0
M  V30 9 S 10.4748 2.2678 0.0 0
M  V30 10 C 11.7841 4.5357 0.0 0
M  V30 11 O 13.0935 6.8035 0.0 0
M  V30 12 C 9.1654 1.5119 0.0 0
M  V30 13 Br 12.9101 3.7339 0.0 0
M  V30 14 C 14.4028 6.0476 0.0 0
M  V30 15 C 9.1654 0.0 0.0 0
M  V30 16 C 15.7122 6.8035 0.0 0
M  V30 17 C 14.4028 4.5357 0.0 0
M  V30 18 N 7.8561 -0.7559 0.0 0
M  V30 19 C 10.4748 -0.7559 0.0 0
M  V30 20 Br 15.7122 8.3155 0.0 0
M  V30 21 C 17.0215 6.0476 0.0 0
M  V30 22 Br 13.4602 3.8714 0.0 0
M  V30 23 C 15.7122 3.7797 0.0 0
M  V30 24 C 6.5467 0.0 0.0 0
M  V30 25 O 10.4748 -2.2678 0.0 0
M  V30 26 N 11.7841 0.0 0.0 0
M  V30 27 C 17.0215 4.5357 0.0 0
M  V30 28 O 6.5467 1.5119 0.0 0
M  V30 29 C 5.2374 -0.7559 0.0 0
M  V30 30 C 13.0935 -0.7559 0.0 0
M  V30 31 Br 18.3309 3.7797 0.0 0
M  V30 32 C 3.928 0.0 0.0 0
M  V30 33 C 14.4028 0.0 0.0 0
M  V30 34 C 2.6187 -0.7559 0.0 0
M  V30 35 O 15.7122 -0.7559 0.0 0
M  V30 36 O 14.4028 1.5119 0.0 0
M  V30 37 N 2.6187 -2.2678 0.0 0
M  V30 38 C 1.3093 0.0 0.0 0
M  V30 39 O 1.3093 1.5119 0.0 0
M  V30 40 O 0.0 -0.7559 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 2 21 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HibUAmd\V^PLPcDXqA@`sDrqJlQ{DrJJJZYIKQQQQJXsKKJJV\RMKPQDUTEQDpuUMS@@@@ !B_bPLbcNJCMU~ICOU_bPLbcNJ_rpLuWxdL}TLbcNJ_alLuWxd_bPsuPsUL}TLbcNJCHi~FwxdCMU~ICOUCHhLb`sUCMU~IGx[CHi~I@sU

>  <Molecule Name>
BTM04523

>  <Molecule Name 2>
BTM04523

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)18(9(25)4-7)39-19-15(27)14(26)16(28)20(17(19)29)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
HHMTXAKGXCZTHW-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
6.831

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04523

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.0916 3.7792 0.0 0
M  V30 2 C 11.7825 4.535 0.0 0
M  V30 3 C 11.7825 6.0467 0.0 0
M  V30 4 C 10.4733 3.7792 0.0 0
M  V30 5 Br 13.0916 6.8026 0.0 0
M  V30 6 C 10.4733 6.8026 0.0 0
M  V30 7 S 10.4733 2.2675 0.0 0
M  V30 8 C 9.1641 4.535 0.0 0
M  V30 9 O 10.4733 8.3143 0.0 0
M  V30 10 C 9.1641 6.0467 0.0 0
M  V30 11 C 9.1641 1.5116 0.0 0
M  V30 12 Br 7.855 3.7792 0.0 0
M  V30 13 C 9.1641 9.0701 0.0 0
M  V30 14 Br 7.9395 6.6336 0.0 0
M  V30 15 C 9.1641 0.0 0.0 0
M  V30 16 C 9.1641 10.5818 0.0 0
M  V30 17 C 7.855 8.3143 0.0 0
M  V30 18 N 7.855 -0.7558 0.0 0
M  V30 19 C 10.4733 -0.7558 0.0 0
M  V30 20 Br 10.4733 11.3377 0.0 0
M  V30 21 C 7.855 11.3377 0.0 0
M  V30 22 Br 7.6859 7.1406 0.0 0
M  V30 23 C 6.5458 9.0701 0.0 0
M  V30 24 C 6.5458 0.0 0.0 0
M  V30 25 O 10.4733 -2.2675 0.0 0
M  V30 26 N 11.7825 0.0 0.0 0
M  V30 27 C 6.5458 10.5818 0.0 0
M  V30 28 O 6.5458 1.5116 0.0 0
M  V30 29 C 5.2366 -0.7558 0.0 0
M  V30 30 C 13.0916 -0.7558 0.0 0
M  V30 31 Br 5.2366 11.3377 0.0 0
M  V30 32 C 3.9275 0.0 0.0 0
M  V30 33 C 14.4008 0.0 0.0 0
M  V30 34 C 2.6183 -0.7558 0.0 0
M  V30 35 O 15.71 -0.7558 0.0 0
M  V30 36 O 14.4008 1.5116 0.0 0
M  V30 37 N 2.6183 -2.2675 0.0 0
M  V30 38 C 1.3091 0.0 0.0 0
M  V30 39 O 1.3091 1.5116 0.0 0
M  V30 40 O 0.0 -0.7558 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 2 21 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@HibQAmd\V^PLPcDXBMLRsDrqJlQ{DrJJJZIIKSQQQJXsKKJJV\RMKPQDUTEQDpuUMS@@@@ !BSHiLuWyd_fmLbeNJSHh@XwydT}U~YDrJSHiSbdsU_fQSuWyd_fmLbeNJSHiSbdrJTxi~YGydT}U~YDrJTxiSbeOUT}U~YGykTxi~YEOU

>  <Molecule Name>
BTM04524

>  <Molecule Name 2>
BTM04524

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)18(9(25)4-7)39-19-14(26)16(28)20(17(29)15(19)27)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
DZUPUWIEARDYAT-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
6.7036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04524

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.8396 6.7893 0.0 0
M  V30 2 C 9.1462 6.0349 0.0 0
M  V30 3 C 10.4528 6.7893 0.0 0
M  V30 4 C 9.1462 4.5262 0.0 0
M  V30 5 Br 10.4528 8.298 0.0 0
M  V30 6 C 11.7594 6.0349 0.0 0
M  V30 7 Br 7.8396 3.7718 0.0 0
M  V30 8 C 10.4528 3.7718 0.0 0
M  V30 9 Br 12.8974 6.705 0.0 0
M  V30 10 C 11.7594 4.5262 0.0 0
M  V30 11 S 10.4528 2.2631 0.0 0
M  V30 12 O 13.0661 3.7718 0.0 0
M  V30 13 C 9.1462 1.5087 0.0 0
M  V30 14 C 14.3727 4.5262 0.0 0
M  V30 15 C 9.1462 0.0 0.0 0
M  V30 16 C 15.6793 3.7718 0.0 0
M  V30 17 C 14.3727 6.0349 0.0 0
M  V30 18 N 7.8396 -0.7543 0.0 0
M  V30 19 C 10.4528 -0.7543 0.0 0
M  V30 20 Br 15.6793 2.2631 0.0 0
M  V30 21 C 16.9859 4.5262 0.0 0
M  V30 22 Br 13.4034 6.958 0.0 0
M  V30 23 C 15.6793 6.7893 0.0 0
M  V30 24 C 6.533 0.0 0.0 0
M  V30 25 O 10.4528 -2.2631 0.0 0
M  V30 26 N 11.7594 0.0 0.0 0
M  V30 27 C 16.9859 6.0349 0.0 0
M  V30 28 O 6.533 1.5087 0.0 0
M  V30 29 C 5.2264 -0.7543 0.0 0
M  V30 30 C 13.0661 -0.7543 0.0 0
M  V30 31 Br 18.2925 6.7893 0.0 0
M  V30 32 C 3.9198 0.0 0.0 0
M  V30 33 C 14.3727 0.0 0.0 0
M  V30 34 C 2.6132 -0.7543 0.0 0
M  V30 35 O 15.6793 -0.7543 0.0 0
M  V30 36 O 14.3727 1.5087 0.0 0
M  V30 37 N 2.6132 -2.2631 0.0 0
M  V30 38 C 1.3066 0.0 0.0 0
M  V30 39 O 1.3066 1.5087 0.0 0
M  V30 40 O 0.0 -0.7543 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 2 21 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Hib]Amd\V^PLPcDXqALQPHrqJlQ{DrJJJZ[IIQQQQJXsKKJJV\RMKPQDUTEQDpuUMS@@@@ !B_alsu_SULxi~FprJ_alsu_SUCMU~FprJ_qLLuWx[LxhLbgx[CMTsuWxdL}TLuSOUCMTsbgx[CHi~FsOUCMTLuPrJCHi~FwxdCMU~FprJ

>  <Molecule Name>
BTM04525

>  <Molecule Name 2>
BTM04525

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)18(9(25)4-7)39-19-16(28)14(26)15(27)17(29)20(19)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
QOVZCHNEWVOLQX-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(=C(Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
6.7036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04525

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.6132 6.7893 0.0 0
M  V30 2 C 3.9198 6.0349 0.0 0
M  V30 3 C 3.9198 4.5262 0.0 0
M  V30 4 C 5.2264 6.7893 0.0 0
M  V30 5 Br 2.6132 3.7718 0.0 0
M  V30 6 C 5.2264 3.7718 0.0 0
M  V30 7 Br 5.2264 8.298 0.0 0
M  V30 8 C 6.533 6.0349 0.0 0
M  V30 9 Br 5.2264 2.2631 0.0 0
M  V30 10 C 6.533 4.5262 0.0 0
M  V30 11 Br 7.6709 6.705 0.0 0
M  V30 12 O 7.8396 3.7718 0.0 0
M  V30 13 C 9.1462 4.5262 0.0 0
M  V30 14 C 9.1462 6.0349 0.0 0
M  V30 15 C 10.4528 3.7718 0.0 0
M  V30 16 Br 8.177 6.958 0.0 0
M  V30 17 C 10.4528 6.7893 0.0 0
M  V30 18 S 10.4528 2.2631 0.0 0
M  V30 19 C 11.7594 4.5262 0.0 0
M  V30 20 C 11.7594 6.0349 0.0 0
M  V30 21 C 9.1462 1.5087 0.0 0
M  V30 22 Br 13.0661 6.7893 0.0 0
M  V30 23 C 9.1462 0.0 0.0 0
M  V30 24 N 7.8396 -0.7543 0.0 0
M  V30 25 C 10.4528 -0.7543 0.0 0
M  V30 26 C 6.533 0.0 0.0 0
M  V30 27 O 10.4528 -2.2631 0.0 0
M  V30 28 N 11.7594 0.0 0.0 0
M  V30 29 O 6.533 1.5087 0.0 0
M  V30 30 C 5.2264 -0.7543 0.0 0
M  V30 31 C 13.0661 -0.7543 0.0 0
M  V30 32 C 3.9198 0.0 0.0 0
M  V30 33 C 14.3727 0.0 0.0 0
M  V30 34 C 2.6132 -0.7543 0.0 0
M  V30 35 O 15.6793 -0.7543 0.0 0
M  V30 36 O 14.3727 1.5087 0.0 0
M  V30 37 N 2.6132 -2.2631 0.0 0
M  V30 38 C 1.3066 0.0 0.0 0
M  V30 39 O 1.3066 1.5087 0.0 0
M  V30 40 O 0.0 -0.7543 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSD|qH`bkDrJJJZ[YQQSKKQJJ[IJJV\RIYPQDUADEUSMUMS@@@@ !BZw{Ut}VLbeMk_hiLZw{UT}ULXpCO_mULbhqk_fQ~uXsUT}VLZwyk_mULuUMk_hiSuUMd_mUSbeMk_hiSuUOUTvm~ZwzJT}ULuUNJTvm~

>  <Molecule Name>
BTM04526

>  <Molecule Name 2>
BTM04526

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-7-3-8(24)19(39-20-17(28)15(26)14(25)16(27)18(20)29)11(4-7)40-6-10(21(36)31-5-13(34)35)32-12(33)2-1-9(30)22(37)38/h3-4,9-10H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NFNCQQNXBBIRPD-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
6.831

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04526

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 15.6644 11.3048 0.0 0
M  V30 2 C 14.359 10.5511 0.0 0
M  V30 3 C 13.0536 11.3048 0.0 0
M  V30 4 C 14.359 9.0438 0.0 0
M  V30 5 Br 13.0536 12.8121 0.0 0
M  V30 6 C 11.7483 10.5511 0.0 0
M  V30 7 Br 15.6644 8.2902 0.0 0
M  V30 8 C 13.0536 8.2902 0.0 0
M  V30 9 Br 10.4429 11.3048 0.0 0
M  V30 10 C 11.7483 9.0438 0.0 0
M  V30 11 Br 13.242 6.7828 0.0 0
M  V30 12 O 10.4429 8.2902 0.0 0
M  V30 13 C 10.4429 6.7828 0.0 0
M  V30 14 C 9.1375 6.0292 0.0 0
M  V30 15 C 11.7483 6.0292 0.0 0
M  V30 16 Br 7.8322 6.7828 0.0 0
M  V30 17 C 9.1375 4.5219 0.0 0
M  V30 18 Br 12.6768 6.7828 0.0 0
M  V30 19 C 11.7483 4.5219 0.0 0
M  V30 20 C 10.4429 3.7682 0.0 0
M  V30 21 S 10.4429 2.2609 0.0 0
M  V30 22 C 9.1375 1.5073 0.0 0
M  V30 23 C 9.1375 0.0 0.0 0
M  V30 24 N 7.8322 -0.7536 0.0 0
M  V30 25 C 10.4429 -0.7536 0.0 0
M  V30 26 C 6.5268 0.0 0.0 0
M  V30 27 O 10.4429 -2.2609 0.0 0
M  V30 28 N 11.7483 0.0 0.0 0
M  V30 29 O 6.5268 1.5073 0.0 0
M  V30 30 C 5.2214 -0.7536 0.0 0
M  V30 31 C 13.0536 -0.7536 0.0 0
M  V30 32 C 3.9161 0.0 0.0 0
M  V30 33 C 14.359 0.0 0.0 0
M  V30 34 C 2.6107 -0.7536 0.0 0
M  V30 35 O 15.6644 -0.7536 0.0 0
M  V30 36 O 14.359 1.5073 0.0 0
M  V30 37 N 2.6107 -2.2609 0.0 0
M  V30 38 C 1.3053 0.0 0.0 0
M  V30 39 O 1.3053 1.5073 0.0 0
M  V30 40 O 0.0 -0.7536 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@Nmb]Ecd\V^PLPcDXqALQSD|qHlPhHrJJJZ[YQQSEIQJJ[IJJV\RIYPQDUADEUSMUMS@@@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}U?KCOULxi~FwxdL}TLuSOU_alsuSNJL}Tsbgx[L}TLuSOU_alsbgx[L}TsuSNJLxi~FwxdL}U~FsNJ

>  <Molecule Name>
BTM04527

>  <Molecule Name 2>
BTM04527

>  <InChI>
InChI=1S/C22H18Br7N3O7S/c23-8-3-7(4-9(24)19(8)39-20-17(28)15(26)14(25)16(27)18(20)29)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
IJDJGVNKDZDNDS-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18Br7N3O7S

>  <Major_Isotope_Mass>
1020.514906

>  <ALogP>
6.7036

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04527

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 2.6019 3.7555 0.0 0
M  V30 2 C 3.9029 4.5067 0.0 0
M  V30 3 C 3.9029 6.0089 0.0 0
M  V30 4 C 5.2039 3.7555 0.0 0
M  V30 5 Br 2.6019 6.76 0.0 0
M  V30 6 C 5.2039 6.76 0.0 0
M  V30 7 Br 5.2039 2.2533 0.0 0
M  V30 8 C 6.5048 4.5067 0.0 0
M  V30 9 Br 5.2039 8.2623 0.0 0
M  V30 10 C 6.5048 6.0089 0.0 0
M  V30 11 Br 7.6663 3.4069 0.0 0
M  V30 12 O 7.8058 6.76 0.0 0
M  V30 13 C 9.1068 6.0089 0.0 0
M  V30 14 C 9.1068 4.5067 0.0 0
M  V30 15 C 10.4078 6.76 0.0 0
M  V30 16 Br 7.944 3.9015 0.0 0
M  V30 17 C 10.4078 3.7555 0.0 0
M  V30 18 Br 10.4078 8.2623 0.0 0
M  V30 19 C 11.7088 6.0089 0.0 0
M  V30 20 S 10.4078 2.2533 0.0 0
M  V30 21 C 11.7088 4.5067 0.0 0
M  V30 22 C 9.1068 1.5022 0.0 0
M  V30 23 Br 13.0097 3.7555 0.0 0
M  V30 24 C 9.1068 0.0 0.0 0
M  V30 25 N 7.8058 -0.7511 0.0 0
M  V30 26 C 10.4078 -0.7511 0.0 0
M  V30 27 C 6.5048 0.0 0.0 0
M  V30 28 O 10.4078 -2.2533 0.0 0
M  V30 29 N 11.7088 0.0 0.0 0
M  V30 30 O 6.5048 1.5022 0.0 0
M  V30 31 C 5.2039 -0.7511 0.0 0
M  V30 32 C 13.0097 -0.7511 0.0 0
M  V30 33 C 3.9029 0.0 0.0 0
M  V30 34 C 14.3107 0.0 0.0 0
M  V30 35 C 2.6019 -0.7511 0.0 0
M  V30 36 O 15.6117 -0.7511 0.0 0
M  V30 37 O 14.3107 1.5022 0.0 0
M  V30 38 N 2.6019 -2.2533 0.0 0
M  V30 39 C 1.3009 0.0 0.0 0
M  V30 40 O 1.3009 1.5022 0.0 0
M  V30 41 O 0.0 -0.7511 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 2 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qHlSHHZqLbbbffvTTTtJVbTTvRTTlxdRJ`bHjZjjjifjfia@@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}U?KCOULxi~FwxdL}TLuSOULxi~FsOUL}TsbcOU_bPsb`rJLxi~ICOU_bPsbcNJL}TsuWxd_alsbgxdL}T

>  <Molecule Name>
BTM04528

>  <Molecule Name 2>
BTM04528

>  <InChI>
InChI=1S/C22H19Br8N3O7S/c23-6-3-7(24)20(17(30)18(6)40-19-15(28)13(26)12(25)14(27)16(19)29)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,6,8-9,20H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
FIONSBVZGTUNDC-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br8N3O7S

>  <Major_Isotope_Mass>
1100.441068

>  <ALogP>
5.6064

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04528

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H2Br8O/c13-3-1-4(14)11(5(15)2-3)21-12-9(19)7(17)6(16)8(18)10(12)20/h1-2H

>  <Precursor_InChIKey>
YZABCBOJTHQTSX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
793.3572

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.8546 6.8023 0.0 0
M  V30 2 C 9.1637 6.0464 0.0 0
M  V30 3 C 9.1637 4.5348 0.0 0
M  V30 4 C 10.4728 6.8023 0.0 0
M  V30 5 Br 7.8546 3.779 0.0 0
M  V30 6 C 10.4728 3.779 0.0 0
M  V30 7 Br 10.4728 8.3139 0.0 0
M  V30 8 C 11.7819 6.0464 0.0 0
M  V30 9 S 10.4728 2.2674 0.0 0
M  V30 10 C 11.7819 4.5348 0.0 0
M  V30 11 O 13.091 6.8023 0.0 0
M  V30 12 C 9.1637 1.5116 0.0 0
M  V30 13 Br 12.9077 3.7332 0.0 0
M  V30 14 C 14.4001 6.0464 0.0 0
M  V30 15 C 9.1637 0.0 0.0 0
M  V30 16 C 15.7092 6.8023 0.0 0
M  V30 17 C 14.4001 4.5348 0.0 0
M  V30 18 N 7.8546 -0.7558 0.0 0
M  V30 19 C 10.4728 -0.7558 0.0 0
M  V30 20 Br 15.7092 8.3139 0.0 0
M  V30 21 C 17.0183 6.0464 0.0 0
M  V30 22 Br 13.4576 3.8707 0.0 0
M  V30 23 C 15.7092 3.779 0.0 0
M  V30 24 C 6.5455 0.0 0.0 0
M  V30 25 O 10.4728 -2.2674 0.0 0
M  V30 26 N 11.7819 0.0 0.0 0
M  V30 27 Br 18.3274 6.8023 0.0 0
M  V30 28 C 17.0183 4.5348 0.0 0
M  V30 29 Br 15.7092 2.2674 0.0 0
M  V30 30 O 6.5455 1.5116 0.0 0
M  V30 31 C 5.2364 -0.7558 0.0 0
M  V30 32 C 13.091 -0.7558 0.0 0
M  V30 33 C 3.9273 0.0 0.0 0
M  V30 34 C 14.4001 0.0 0.0 0
M  V30 35 C 2.6182 -0.7558 0.0 0
M  V30 36 O 15.7092 -0.7558 0.0 0
M  V30 37 O 14.4001 1.5116 0.0 0
M  V30 38 N 2.6182 -2.2674 0.0 0
M  V30 39 C 1.3091 0.0 0.0 0
M  V30 40 O 1.3091 1.5116 0.0 0
M  V30 41 O 0.0 -0.7558 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@HijUAklR^QPLPcDXqA@`sDrqJlQ[DNqLbbbffRRtTTTRffTsRTTlxdZv`bHjhJbIhfjfi`@@@ !B_bPLbcNJCMU~ICOU_bPLbcNJ_rpLuWxdL}TLbcNJ_alLuWxd_bPsuPsUL}TLbcNJCHhsbgx[_am~I@sU_bPLb`rJCMTLuWxd_alLbgxdCMT

>  <Molecule Name>
BTM04529

>  <Molecule Name 2>
BTM04529

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)13(26)18(12(6)25)40-19-15(28)14(27)16(29)20(17(19)30)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
DOPPSOKJJNABGX-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.7068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04529

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

>  <Precursor_InChIKey>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.0892 3.7785 0.0 0
M  V30 2 C 11.7803 4.5342 0.0 0
M  V30 3 C 11.7803 6.0456 0.0 0
M  V30 4 C 10.4714 3.7785 0.0 0
M  V30 5 Br 13.0892 6.8013 0.0 0
M  V30 6 C 10.4714 6.8013 0.0 0
M  V30 7 S 10.4714 2.2671 0.0 0
M  V30 8 C 9.1624 4.5342 0.0 0
M  V30 9 O 10.4714 8.3127 0.0 0
M  V30 10 C 9.1624 6.0456 0.0 0
M  V30 11 C 9.1624 1.5114 0.0 0
M  V30 12 Br 7.8535 3.7785 0.0 0
M  V30 13 C 9.1624 9.0685 0.0 0
M  V30 14 Br 7.938 6.6323 0.0 0
M  V30 15 C 9.1624 0.0 0.0 0
M  V30 16 C 9.1624 10.5799 0.0 0
M  V30 17 C 7.8535 8.3127 0.0 0
M  V30 18 N 7.8535 -0.7557 0.0 0
M  V30 19 C 10.4714 -0.7557 0.0 0
M  V30 20 Br 10.4714 11.3356 0.0 0
M  V30 21 C 7.8535 11.3356 0.0 0
M  V30 22 Br 7.6845 7.1393 0.0 0
M  V30 23 C 6.5446 9.0685 0.0 0
M  V30 24 C 6.5446 0.0 0.0 0
M  V30 25 O 10.4714 -2.2671 0.0 0
M  V30 26 N 11.7803 0.0 0.0 0
M  V30 27 Br 7.8535 12.847 0.0 0
M  V30 28 C 6.5446 10.5799 0.0 0
M  V30 29 Br 5.2357 8.3127 0.0 0
M  V30 30 O 6.5446 1.5114 0.0 0
M  V30 31 C 5.2357 -0.7557 0.0 0
M  V30 32 C 13.0892 -0.7557 0.0 0
M  V30 33 C 3.9267 0.0 0.0 0
M  V30 34 C 14.3981 0.0 0.0 0
M  V30 35 C 2.6178 -0.7557 0.0 0
M  V30 36 O 15.7071 -0.7557 0.0 0
M  V30 37 O 14.3981 1.5114 0.0 0
M  V30 38 N 2.6178 -2.2671 0.0 0
M  V30 39 C 1.3089 0.0 0.0 0
M  V30 40 O 1.3089 1.5114 0.0 0
M  V30 41 O 0.0 -0.7557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@HijQAklR^QPLPcDXBMLRsDrqJlQ[DNqLbbbfbRRttTTRffTsRTTlxdZv`bHjhJbIhfjfi`@@@ !BSHiLuWyd_fmLbeNJSHh@XwydT}U~YDrJSHiSbdsU_fQSuWyd_fmLbeNJSHiSbdrJTxiLuWyd_fQ~YEOU_fQSbeNJT}USuWyd_fmSbgydT}T

>  <Molecule Name>
BTM04530

>  <Molecule Name 2>
BTM04530

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)13(26)18(12(6)25)40-19-14(27)16(29)20(17(30)15(19)28)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
XUZULQDGXMQBTN-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04530

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

>  <Precursor_InChIKey>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.0778 6.7954 0.0 0
M  V30 2 C 11.77 6.0404 0.0 0
M  V30 3 C 10.4623 6.7954 0.0 0
M  V30 4 C 11.77 4.5303 0.0 0
M  V30 5 Br 10.4623 8.3055 0.0 0
M  V30 6 C 9.1545 6.0404 0.0 0
M  V30 7 Br 13.0778 3.7752 0.0 0
M  V30 8 C 10.4623 3.7752 0.0 0
M  V30 9 Br 8.0298 6.7496 0.0 0
M  V30 10 C 9.1545 4.5303 0.0 0
M  V30 11 S 10.4623 2.2651 0.0 0
M  V30 12 O 7.8467 3.7752 0.0 0
M  V30 13 C 11.77 1.5101 0.0 0
M  V30 14 C 6.5389 4.5303 0.0 0
M  V30 15 C 11.77 0.0 0.0 0
M  V30 16 C 5.2311 3.7752 0.0 0
M  V30 17 C 6.5389 6.0404 0.0 0
M  V30 18 N 13.0778 -0.755 0.0 0
M  V30 19 C 10.4623 -0.755 0.0 0
M  V30 20 Br 5.2311 2.2651 0.0 0
M  V30 21 C 3.9233 4.5303 0.0 0
M  V30 22 Br 7.4804 6.887 0.0 0
M  V30 23 C 5.2311 6.7954 0.0 0
M  V30 24 C 14.3856 0.0 0.0 0
M  V30 25 O 10.4623 -2.2651 0.0 0
M  V30 26 N 9.1545 0.0 0.0 0
M  V30 27 Br 2.6155 3.7752 0.0 0
M  V30 28 C 3.9233 6.0404 0.0 0
M  V30 29 Br 5.2311 8.3055 0.0 0
M  V30 30 O 14.3856 1.5101 0.0 0
M  V30 31 C 15.6934 -0.755 0.0 0
M  V30 32 C 7.8467 -0.755 0.0 0
M  V30 33 C 17.0012 0.0 0.0 0
M  V30 34 C 6.5389 0.0 0.0 0
M  V30 35 C 18.309 -0.755 0.0 0
M  V30 36 O 5.2311 -0.755 0.0 0
M  V30 37 O 6.5389 1.5101 0.0 0
M  V30 38 N 18.309 -2.2651 0.0 0
M  V30 39 C 19.6168 0.0 0.0 0
M  V30 40 O 19.6168 1.5101 0.0 0
M  V30 41 O 20.9246 -0.755 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Hij]AklR^QPLPcDXqALQPHrqJlQ[DNqLbbbffrRTTTTRffTsRTTlxdZv`bHjhJbIhfjfi`@@@ !B_fQLbmNJSMU~YEOU_fQLbmNJTxi~YEOU@FqSbgydSMUSuWydTxiLbgykSHiSbdrJTxi~YDsUSMU~YEOU_fQSbeNJT}USuWyd_fmSbgydT}T

>  <Molecule Name>
BTM04531

>  <Molecule Name 2>
BTM04531

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)13(26)18(12(6)25)40-19-16(29)14(27)15(28)17(30)20(19)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
DVQUGZJSXDILHV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(=C(Br)C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04531

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

>  <Precursor_InChIKey>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 18.29 6.7884 0.0 0
M  V30 2 C 16.9835 6.0341 0.0 0
M  V30 3 C 16.9835 4.5256 0.0 0
M  V30 4 C 15.6771 6.7884 0.0 0
M  V30 5 Br 18.29 3.7713 0.0 0
M  V30 6 C 15.6771 3.7713 0.0 0
M  V30 7 Br 15.6771 8.2969 0.0 0
M  V30 8 C 14.3707 6.0341 0.0 0
M  V30 9 Br 15.6771 2.2628 0.0 0
M  V30 10 C 14.3707 4.5256 0.0 0
M  V30 11 Br 13.2329 6.704 0.0 0
M  V30 12 O 13.0642 3.7713 0.0 0
M  V30 13 C 11.7578 4.5256 0.0 0
M  V30 14 C 11.7578 6.0341 0.0 0
M  V30 15 C 10.4514 3.7713 0.0 0
M  V30 16 Br 12.7269 6.957 0.0 0
M  V30 17 C 10.4514 6.7884 0.0 0
M  V30 18 S 10.4514 2.2628 0.0 0
M  V30 19 C 9.145 4.5256 0.0 0
M  V30 20 Br 10.4514 8.2969 0.0 0
M  V30 21 C 9.145 6.0341 0.0 0
M  V30 22 C 11.7578 1.5085 0.0 0
M  V30 23 Br 7.8385 3.7713 0.0 0
M  V30 24 C 11.7578 0.0 0.0 0
M  V30 25 N 13.0642 -0.7542 0.0 0
M  V30 26 C 10.4514 -0.7542 0.0 0
M  V30 27 C 14.3707 0.0 0.0 0
M  V30 28 O 10.4514 -2.2628 0.0 0
M  V30 29 N 9.145 0.0 0.0 0
M  V30 30 O 14.3707 1.5085 0.0 0
M  V30 31 C 15.6771 -0.7542 0.0 0
M  V30 32 C 7.8385 -0.7542 0.0 0
M  V30 33 C 16.9835 0.0 0.0 0
M  V30 34 C 6.5321 0.0 0.0 0
M  V30 35 C 18.29 -0.7542 0.0 0
M  V30 36 O 5.2257 -0.7542 0.0 0
M  V30 37 O 6.5321 1.5085 0.0 0
M  V30 38 N 18.29 -2.2628 0.0 0
M  V30 39 C 19.5964 0.0 0.0 0
M  V30 40 O 19.5964 1.5085 0.0 0
M  V30 41 O 20.9028 -0.7542 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qH`cKDZqLbbbffvTTTtRNbTTvRTTlxdRJ`bHjBHbjifjfi`@@@ !BWJU\zgxs_`q\iTNeWJU\zgxs_g|dcWxsPzU\iTOj_cM\zgxsPzU\iUreWJU\zere_`q\zdOjWNi~CEre_`q\zesjWJU\iWxL_cM\zgxLWJT

>  <Molecule Name>
BTM04532

>  <Molecule Name 2>
BTM04532

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-7(24)20(19(12(6)25)40-18-16(29)14(27)13(26)15(28)17(18)30)41-5-9(21(37)32-4-11(35)36)33-10(34)2-1-8(31)22(38)39/h3,8-9H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
SZMJSLBOGAOPMR-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.7068

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04532

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

>  <Precursor_InChIKey>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.6602 8.4999 0.0 0
M  V30 2 C 8.6602 7.4999 0.0 0
M  V30 3 C 9.5262 6.9999 0.0 0
M  V30 4 C 7.7942 6.9999 0.0 0
M  V30 5 Br 10.3923 7.4999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 Br 6.9282 7.4999 0.0 0
M  V30 8 C 7.7942 5.9999 0.0 0
M  V30 9 Br 10.3923 5.4999 0.0 0
M  V30 10 C 8.6602 5.4999 0.0 0
M  V30 11 Br 6.8033 5.5312 0.0 0
M  V30 12 O 8.6602 4.4999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 Br 7.1782 5.4999 0.0 0
M  V30 17 C 6.0621 4.0 0.0 0
M  V30 18 Br 8.6602 2.4999 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 Br 5.1961 4.5 0.0 0
M  V30 21 C 6.0621 3.0 0.0 0
M  V30 22 S 6.9282 1.4999 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 N 5.1961 -0.5 0.0 0
M  V30 26 C 6.9282 -0.5 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0
M  V30 28 O 6.9282 -1.4999 0.0 0
M  V30 29 N 7.7942 0.0 0.0 0
M  V30 30 O 4.3301 1.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 C 8.6602 -0.5 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 10
M  V30 42 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiU\NI@Acj]MklR^QPLPcDXqALQSD|qHlSKDjBLbbbffvTTTtqRbTTvRTTlxdRJ`bHjBHbjifjfi`@@@ !BLxi~ICOUCHhsbgx[Lxi~ICOUL}Tsbg|Slxi~Fwxdl}TLu[OULxi~Fwx[L}U~FsOUCMTsb`rJ_am~ICOUL}Tsbgx[L}TLuSOU_alsbgxdL}T

>  <Molecule Name>
BTM04533

>  <Molecule Name 2>
BTM04533

>  <InChI>
InChI=1S/C22H17Br8N3O7S/c23-6-3-9(13(25)19(12(6)24)40-20-17(29)15(27)14(26)16(28)18(20)30)41-5-8(21(37)32-4-11(35)36)33-10(34)2-1-7(31)22(38)39/h3,7-8H,1-2,4-5,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)

>  <InChiKey>
JUTXHGZFXUSVMV-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(Br)=CC(=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=C(Br)C(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H17Br8N3O7S

>  <Major_Isotope_Mass>
1098.425418

>  <ALogP>
7.5794

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04533

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C(Br)=CC(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

>  <Precursor_InChIKey>
ASGZXYIDLFWXID-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
871.2677

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 O 5.1961 4.5 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Br 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.5 0.0 0
M  V30 13 Br 6.8468 5.3184 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 C 4.3301 6.0 0.0 0
M  V30 16 C 6.0621 5.9999 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 Br 3.4641 5.5 0.0 0
M  V30 20 C 4.3301 7.0 0.0 0
M  V30 21 Br 7.1782 5.4999 0.0 0
M  V30 22 C 6.0621 6.9999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 C 5.1961 7.4999 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 Br 5.1961 8.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 2 20 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@@alVNehTZVPLP`HdqCLQKDJqKlSHhhheDdYhhheLYeeeEKNEJihHbbhJbIajjZf@@@ !B_alLuSOUCHi~Fw|l_alLuPsUL}TsuSOUCHhsbgx[CMU~IGxdL}TLuSOUCHhsb`rJ_am~I@sU_bPsuPrJCHhLuPsU_bQ~FprJ_bPLuP

>  <Molecule Name>
BTM04534

>  <Molecule Name 2>
BTM04534

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-9(24)18(10(25)4-8)38-19-11(26)5-12(27)20(17(19)28)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SRXBIZBRCKPUBW-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04534

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.752 6.6179 0.0 0
M  V30 2 C 9.1424 6.0324 0.0 0
M  V30 3 C 9.1424 4.5243 0.0 0
M  V30 4 C 10.4485 6.7865 0.0 0
M  V30 5 Br 7.8364 3.7702 0.0 0
M  V30 6 C 10.4485 3.7702 0.0 0
M  V30 7 O 10.4485 8.2946 0.0 0
M  V30 8 C 11.7546 6.0324 0.0 0
M  V30 9 S 10.4485 2.2621 0.0 0
M  V30 10 C 11.7546 4.5243 0.0 0
M  V30 11 C 9.1424 9.0486 0.0 0
M  V30 12 Br 13.0606 6.7865 0.0 0
M  V30 13 C 9.1424 1.5081 0.0 0
M  V30 14 C 9.1424 10.5568 0.0 0
M  V30 15 C 7.8364 8.2946 0.0 0
M  V30 16 C 9.1424 0.0 0.0 0
M  V30 17 Br 10.4485 11.3108 0.0 0
M  V30 18 C 7.8364 11.3108 0.0 0
M  V30 19 Br 8.005 7.1237 0.0 0
M  V30 20 C 6.5303 9.0486 0.0 0
M  V30 21 N 7.8364 -0.754 0.0 0
M  V30 22 C 10.4485 -0.754 0.0 0
M  V30 23 C 6.5303 10.5568 0.0 0
M  V30 24 C 6.5303 0.0 0.0 0
M  V30 25 O 10.4485 -2.2621 0.0 0
M  V30 26 N 11.7546 0.0 0.0 0
M  V30 27 Br 5.2242 11.3108 0.0 0
M  V30 28 O 6.5303 1.5081 0.0 0
M  V30 29 C 5.2242 -0.754 0.0 0
M  V30 30 C 13.0606 -0.754 0.0 0
M  V30 31 C 3.9182 0.0 0.0 0
M  V30 32 C 14.3667 0.0 0.0 0
M  V30 33 C 2.6121 -0.754 0.0 0
M  V30 34 O 15.6728 -0.754 0.0 0
M  V30 35 O 14.3667 1.5081 0.0 0
M  V30 36 N 2.6121 -2.2621 0.0 0
M  V30 37 C 1.306 0.0 0.0 0
M  V30 38 O 1.306 1.5081 0.0 0
M  V30 39 O 0.0 -0.754 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@BilVAmhTZVPLPcDDBMLPKDRqElSHhhihdmLhhibheLTeEKNILfhHbJ`hbbZZjZf@@@ !B_fQSbdrJT}U~Y@Ac_fQSbdrJSHiLbeOUSMU~YENJ_fmLbeNJSHiSuWyd_fQSbdrJTxiLbgydT}U~YENJTxiSuUOU_fQ~ZuNJ_fQSuP

>  <Molecule Name>
BTM04535

>  <Molecule Name 2>
BTM04535

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-9(24)19(10(25)4-8)38-20-11(26)5-14(17(27)18(20)28)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
OEIWGZQVWDVZBA-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04535

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9037 6.8031 0.0 0
M  V30 2 C 11.7834 6.0472 0.0 0
M  V30 3 C 10.4741 6.8031 0.0 0
M  V30 4 C 11.7834 4.5354 0.0 0
M  V30 5 Br 10.4741 8.3149 0.0 0
M  V30 6 C 9.1649 6.0472 0.0 0
M  V30 7 O 13.0927 3.7795 0.0 0
M  V30 8 C 10.4741 3.7795 0.0 0
M  V30 9 Br 7.8556 6.8031 0.0 0
M  V30 10 C 9.1649 4.5354 0.0 0
M  V30 11 C 14.4019 4.5354 0.0 0
M  V30 12 S 10.4741 2.2677 0.0 0
M  V30 13 C 15.7112 3.7795 0.0 0
M  V30 14 C 14.4019 6.0472 0.0 0
M  V30 15 C 9.1649 1.5118 0.0 0
M  V30 16 Br 15.7112 2.2677 0.0 0
M  V30 17 C 17.0205 4.5354 0.0 0
M  V30 18 Br 13.4706 6.8031 0.0 0
M  V30 19 C 15.7112 6.8031 0.0 0
M  V30 20 C 9.1649 0.0 0.0 0
M  V30 21 C 17.0205 6.0472 0.0 0
M  V30 22 N 7.8556 -0.7559 0.0 0
M  V30 23 C 10.4741 -0.7559 0.0 0
M  V30 24 Br 18.3298 6.8031 0.0 0
M  V30 25 C 6.5463 0.0 0.0 0
M  V30 26 O 10.4741 -2.2677 0.0 0
M  V30 27 N 11.7834 0.0 0.0 0
M  V30 28 O 6.5463 1.5118 0.0 0
M  V30 29 C 5.237 -0.7559 0.0 0
M  V30 30 C 13.0927 -0.7559 0.0 0
M  V30 31 C 3.9278 0.0 0.0 0
M  V30 32 C 14.4019 0.0 0.0 0
M  V30 33 C 2.6185 -0.7559 0.0 0
M  V30 34 O 15.7112 -0.7559 0.0 0
M  V30 35 O 14.4019 1.5118 0.0 0
M  V30 36 N 2.6185 -2.2677 0.0 0
M  V30 37 C 1.3092 0.0 0.0 0
M  V30 38 O 1.3092 1.5118 0.0 0
M  V30 39 O 0.0 -0.7559 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@JelVImhTZVPLPcDDqM@csDbqNlSHhhihdXeEEcDeMMdeEKNIDbhHbJBbHjfZjZf@@@ !BT}U~Z}NJSMUSuWydT}U~Z}NJ@FqSbgydSMUSuUNJSHi~ZtrJTxiLuUOU_fQLbeNJSHiSbgydT}U~YENJTxiSuUOU_fQ~ZuNJ_fQSuP

>  <Molecule Name>
BTM04536

>  <Molecule Name 2>
BTM04536

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)19(11(26)4-8)38-20-14(5-9(24)17(27)18(20)28)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
QDQKZGGXYQPVQE-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04536

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9241 1.6249 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 8.6602 1.4999 0.0 0
M  V30 5 Br 6.9282 -0.4999 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 Br 8.6602 -1.5 0.0 0
M  V30 10 C 9.5262 0.0 0.0 0
M  V30 11 C 7.7942 2.9999 0.0 0
M  V30 12 Br 10.3923 1.4999 0.0 0
M  V30 13 C 7.7942 3.9999 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Br 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 S 6.8112 1.3372 0.0 0
M  V30 18 C 6.0621 2.9999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Br 5.1961 4.5 0.0 0
M  V30 22 C 5.1961 1.4999 0.0 0
M  V30 23 N 5.1961 2.5 0.0 0
M  V30 24 C 4.3301 0.9999 0.0 0
M  V30 25 C 4.3301 2.9999 0.0 0
M  V30 26 O 3.4641 1.4999 0.0 0
M  V30 27 N 4.3301 0.0 0.0 0
M  V30 28 O 4.3301 3.9999 0.0 0
M  V30 29 C 3.4641 2.4999 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 2.598 2.9999 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 C 2.598 3.9999 0.0 0
M  V30 34 O 2.598 -2.0 0.0 0
M  V30 35 O 4.3301 -2.0 0.0 0
M  V30 36 N 3.4641 4.4999 0.0 0
M  V30 37 C 1.732 4.5 0.0 0
M  V30 38 O 0.866 3.9999 0.0 0
M  V30 39 O 1.732 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLQsDBBBlSHhhihdYhieeheEMdeEKNIHdhHbJBHJjfZjZf@@@ !Bbdqd_mULbeNJcL}~bhqd_mVLuTqc@HjLZwyd_mVLuUOUcFm~Zw{USMUSZwzJT}USYG{UTxiSZwzJT}USuUMk_fm~beOUSMUSbeMk_`

>  <Molecule Name>
BTM04537

>  <Molecule Name 2>
BTM04537

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)19(38-20-11(26)5-9(24)17(27)18(20)28)14(4-8)39-7-13(21(35)30-6-16(33)34)31-15(32)2-1-12(29)22(36)37/h3-5,12-13H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
YXUPNWMFRMULRP-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(Br)C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.9552

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04537

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 8.4102 4.4999 0.0 0
M  V30 2 C 8.6602 5.4999 0.0 0
M  V30 3 C 9.5262 5.9999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 Br 10.3923 5.4999 0.0 0
M  V30 6 C 9.5262 6.9999 0.0 0
M  V30 7 O 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 Br 10.3923 7.4999 0.0 0
M  V30 10 C 8.6602 7.4999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 Br 6.9282 7.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Br 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 Br 8.6602 4.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPLPcDDqMLQsDBqL`cHhhihdYhibdheEMdeEKNIHdhHbJBHJjfZjZf@@@ !B_fQSbdrJT}U~YDsU_fQSbdrJ@FqLbhsU_fQ~ZxrJTxjLbgydSHiLuTrJSMU~YDrJTxiLbgydSMU~YDrJSHiLuTsU_fQ~ZtrJ_fQLuP

>  <Molecule Name>
BTM04538

>  <Molecule Name 2>
BTM04538

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-9-5-12(26)20(18(28)17(9)27)38-19-10(24)3-8(4-11(19)25)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
AOCPGMOIBZTKFR-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C=C(C=C2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04538

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 13.0956 3.7803 0.0 0
M  V30 2 C 11.786 4.5364 0.0 0
M  V30 3 C 10.4764 3.7803 0.0 0
M  V30 4 C 11.786 6.0486 0.0 0
M  V30 5 S 10.4764 2.2682 0.0 0
M  V30 6 C 9.1669 4.5364 0.0 0
M  V30 7 Br 13.0956 6.8046 0.0 0
M  V30 8 C 10.4764 6.8046 0.0 0
M  V30 9 C 9.1669 1.5121 0.0 0
M  V30 10 O 7.8573 3.7803 0.0 0
M  V30 11 C 9.1669 6.0486 0.0 0
M  V30 12 C 9.1669 0.0 0.0 0
M  V30 13 C 6.5478 4.5364 0.0 0
M  V30 14 Br 8.0444 6.8314 0.0 0
M  V30 15 N 7.8573 -0.756 0.0 0
M  V30 16 C 10.4764 -0.756 0.0 0
M  V30 17 C 5.2382 3.7803 0.0 0
M  V30 18 C 6.5478 6.0486 0.0 0
M  V30 19 C 6.5478 0.0 0.0 0
M  V30 20 O 10.4764 -2.2682 0.0 0
M  V30 21 N 11.786 0.0 0.0 0
M  V30 22 Br 5.2382 2.2682 0.0 0
M  V30 23 C 3.9286 4.5364 0.0 0
M  V30 24 Br 7.4831 6.7512 0.0 0
M  V30 25 C 5.2382 6.8046 0.0 0
M  V30 26 O 6.5478 1.5121 0.0 0
M  V30 27 C 5.2382 -0.756 0.0 0
M  V30 28 C 13.0956 -0.756 0.0 0
M  V30 29 C 3.9286 6.0486 0.0 0
M  V30 30 C 3.9286 0.0 0.0 0
M  V30 31 C 14.4051 0.0 0.0 0
M  V30 32 Br 2.6191 6.8046 0.0 0
M  V30 33 C 2.6191 -0.756 0.0 0
M  V30 34 O 15.7147 -0.756 0.0 0
M  V30 35 O 14.4051 1.5121 0.0 0
M  V30 36 N 2.6191 -2.2682 0.0 0
M  V30 37 C 1.3095 0.0 0.0 0
M  V30 38 O 1.3095 1.5121 0.0 0
M  V30 39 O 0.0 -0.756 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 18 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 2 23 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 11
M  V30 40 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@GBlYLihTZVPLP`HXqKLRkDzqOlSHhhheBdhieEEEMjdeMKNEAchHbbj`fbFbjZf@@@ !BL}Tsbgx[_bPsuPsUL}TLbcNJ_am~IG|SL}TLbcNJlxi~FpsUL}U~IGxdl}TLu[OU_alLb`rJ_alLuWxdL}TLbcNJCHi~I@sU_alLb`

>  <Molecule Name>
BTM04539

>  <Molecule Name 2>
BTM04539

>  <InChI>
InChI=1S/C22H19Br6N3O7S/c23-8-3-10(25)18(11(26)4-8)38-19-12(27)5-9(24)17(28)20(19)39-7-14(21(35)30-6-16(33)34)31-15(32)2-1-13(29)22(36)37/h3-5,13-14H,1-2,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
IWRXQFRWULFFHI-UHFFFAOYSA-N

>  <SMILES>
C1(=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Br6N3O7S

>  <Major_Isotope_Mass>
942.604394

>  <ALogP>
5.8278

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04539

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.2342 8.3105 0.0 0
M  V30 2 C 6.5428 9.066 0.0 0
M  V30 3 C 7.8514 8.3105 0.0 0
M  V30 4 C 6.5428 10.577 0.0 0
M  V30 5 O 7.8514 6.7995 0.0 0
M  V30 6 C 9.16 9.066 0.0 0
M  V30 7 C 7.8514 11.3325 0.0 0
M  V30 8 C 9.16 6.044 0.0 0
M  V30 9 Br 10.1307 8.4794 0.0 0
M  V30 10 C 9.16 10.577 0.0 0
M  V30 11 Br 7.8514 12.8435 0.0 0
M  V30 12 C 9.16 4.533 0.0 0
M  V30 13 C 10.4685 6.7995 0.0 0
M  V30 14 Br 7.8514 3.7775 0.0 0
M  V30 15 C 10.4685 3.7775 0.0 0
M  V30 16 Br 10.6375 8.226 0.0 0
M  V30 17 C 11.7771 6.044 0.0 0
M  V30 18 S 10.4685 2.2665 0.0 0
M  V30 19 C 11.7771 4.533 0.0 0
M  V30 20 Br 13.0857 6.7995 0.0 0
M  V30 21 C 9.16 1.511 0.0 0
M  V30 22 Br 13.0857 3.7775 0.0 0
M  V30 23 C 9.16 0.0 0.0 0
M  V30 24 N 7.8514 -0.7555 0.0 0
M  V30 25 C 10.4685 -0.7555 0.0 0
M  V30 26 C 6.5428 0.0 0.0 0
M  V30 27 O 10.4685 -2.2665 0.0 0
M  V30 28 N 11.7771 0.0 0.0 0
M  V30 29 O 6.5428 1.511 0.0 0
M  V30 30 C 5.2342 -0.7555 0.0 0
M  V30 31 C 13.0857 -0.7555 0.0 0
M  V30 32 C 3.9257 0.0 0.0 0
M  V30 33 C 14.3942 0.0 0.0 0
M  V30 34 C 2.6171 -0.7555 0.0 0
M  V30 35 O 15.7028 -0.7555 0.0 0
M  V30 36 O 14.3942 1.511 0.0 0
M  V30 37 N 2.6171 -2.2665 0.0 0
M  V30 38 C 1.3085 0.0 0.0 0
M  V30 39 O 1.3085 1.511 0.0 0
M  V30 40 O 0.0 -0.7555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 10
M  V30 41 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbREcd\V^PLPSDTqKLSsDbBLlRkDrJJIJIRqSSI[QJJ[IJJVLRAIPPTSUUUUSMUMSB@@@ !B_fmLuUOUSHi~Zwyk@FMLuUOUT}U~ZtrJT}ULuWydSMU~ZtrJSHiLuTsU_fmLuUOUSHiSbgyk_fQLuTsUSHi~ZtsUT}ULuWykSHi~YDsU

>  <Molecule Name>
BTM04540

>  <Molecule Name 2>
BTM04540

>  <InChI>
InChI=1S/C22H20Br7N3O7S/c23-7-3-8(24)18(9(25)4-7)39-19-15(27)14(26)16(28)20(17(19)29)40-6-11(21(36)31-5-13(34)35)32-12(33)2-1-10(30)22(37)38/h3-4,10-11,15,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
USDFIQLKGUOKKX-UHFFFAOYSA-N

>  <SMILES>
BrC1C(OC2=C(Br)C=C(Br)C=C2Br)=C(Br)C(C(Br)=C1Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br7N3O7S

>  <Major_Isotope_Mass>
1022.530556

>  <ALogP>
4.3075

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04540

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.4761 3.7402 0.0 0
M  V30 2 C 6.5434 4.5334 0.0 0
M  V30 3 C 5.2347 3.7778 0.0 0
M  V30 4 C 6.5434 6.0445 0.0 0
M  V30 5 Br 5.2347 2.2667 0.0 0
M  V30 6 C 3.926 4.5334 0.0 0
M  V30 7 O 7.8521 6.8001 0.0 0
M  V30 8 C 5.2347 6.8001 0.0 0
M  V30 9 Br 2.6173 3.7778 0.0 0
M  V30 10 C 3.926 6.0445 0.0 0
M  V30 11 C 9.1607 6.0445 0.0 0
M  V30 12 Br 5.2347 8.3112 0.0 0
M  V30 13 C 9.1607 4.5334 0.0 0
M  V30 14 C 10.4694 6.8001 0.0 0
M  V30 15 Br 8.04 3.7966 0.0 0
M  V30 16 C 10.4694 3.7778 0.0 0
M  V30 17 Br 10.4694 8.3112 0.0 0
M  V30 18 C 11.7781 6.0445 0.0 0
M  V30 19 S 10.4694 2.2667 0.0 0
M  V30 20 C 11.7781 4.5334 0.0 0
M  V30 21 C 9.1607 1.5111 0.0 0
M  V30 22 Br 13.0868 3.7778 0.0 0
M  V30 23 C 9.1607 0.0 0.0 0
M  V30 24 N 7.8521 -0.7555 0.0 0
M  V30 25 C 10.4694 -0.7555 0.0 0
M  V30 26 C 6.5434 0.0 0.0 0
M  V30 27 O 10.4694 -2.2667 0.0 0
M  V30 28 N 11.7781 0.0 0.0 0
M  V30 29 O 6.5434 1.5111 0.0 0
M  V30 30 C 5.2347 -0.7555 0.0 0
M  V30 31 C 13.0868 -0.7555 0.0 0
M  V30 32 C 3.926 0.0 0.0 0
M  V30 33 C 14.3955 0.0 0.0 0
M  V30 34 C 2.6173 -0.7555 0.0 0
M  V30 35 O 15.7042 -0.7555 0.0 0
M  V30 36 O 14.3955 1.5111 0.0 0
M  V30 37 N 2.6173 -2.2667 0.0 0
M  V30 38 C 1.3086 0.0 0.0 0
M  V30 39 O 1.3086 1.5111 0.0 0
M  V30 40 O 0.0 -0.7555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 8 10
M  V30 41 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\NA@NmbVEcd\V^PLPcDDqMLQsDBqD`bkDrJJJZIFZJZEKQJJ[IJJV\RQYPQDTuUUUSMUMSB@@@ !B_alLuSOUCHi~Fw|l_alLuSOUL}TsuSNJ_am~ICOUCMTsuSNJ_alsuSOULxhsuWxdLxhLbcNJ_bPsuWxdLxhsbcOUL}U~IGx[Lxi~ICOU

>  <Molecule Name>
BTM04541

>  <Molecule Name 2>
BTM04541

>  <InChI>
InChI=1S/C22H20Br7N3O7S/c23-7-3-8(24)18(16(28)15(7)27)39-19-9(25)4-10(26)20(17(19)29)40-6-12(21(36)31-5-14(34)35)32-13(33)2-1-11(30)22(37)38/h3-4,9,11-12,20H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
IUAMXELBOKABBU-UHFFFAOYSA-N

>  <SMILES>
BrC1=C(OC2=C(Br)C(C(Br)=CC2Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Br)=CC(Br)=C1Br

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Br7N3O7S

>  <Major_Isotope_Mass>
1022.530556

>  <ALogP>
4.7306

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04541

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=CC(Br)=C1Br

>  <Precursor_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)11(7(16)2-4)20-12-8(17)3-5(14)9(18)10(12)19/h1-3H

>  <Precursor_InChIKey>
JHDCZVAQPRXHEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
715.4467

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 6.0621 3.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 4.3301 3.0 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHbrH|bH`cHhhihhcECCeDhildhiYqHDeADPEDQUSMUMS@@@@ !B_c?WoXb}u?q~Oxc|_c?W_Xb}bKu~@Ha}_c~H?M_|bOrH_Wx@bOrH_Xc|_c~H_]^}bGu~Oxc|_c~H_Xa}bOrH?Gx?_`BH_Wx?bOp

>  <Molecule Name>
BTM04542

>  <Molecule Name 2>
BTM04542

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-3-13(19(27)16(8)17-9(24)5-10(25)18(26)20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
DCUOWFLEKRDEHD-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04542

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.2894 5.9999 0.0 0
M  V30 2 C 14.2894 4.4999 0.0 0
M  V30 3 C 15.5884 3.7499 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 16.8874 4.4999 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 11.6913 4.4999 0.0 0
M  V30 8 C 12.9903 2.2499 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 14.2894 1.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 Cl 11.6913 1.4999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 Cl 12.9903 6.7499 0.0 0
M  V30 17 C 10.3923 6.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 7.7942 3.75 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHbpH|bDhcHhhihhcELhSDhildhiYqHEeADPEDTUSMUMS@@@@ !BupI~@M]}b@KW@gx?upI~@M]}uwvHo]^}upI~Ox`B_c?Wo]^}bKwW@m^}_`CW@h`BupI~@M^}_`CW@m\Bu{wWoWx@_c?W@gx@u{t

>  <Molecule Name>
BTM04543

>  <Molecule Name 2>
BTM04543

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)20(17(8)16-10(25)5-11(26)18(27)19(16)28)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
CWDPFGNXCXAIGT-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04543

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.75 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 Cl 11.6913 1.5 0.0 0
M  V30 15 C 14.2894 1.4999 0.0 0
M  V30 16 Cl 14.2894 5.9999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 14.2894 0.0 0.0 0
M  V30 20 C 15.5884 2.2499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 10.3923 -2.2499 0.0 0
M  V30 26 N 11.6913 0.0 0.0 0
M  V30 27 O 6.4951 1.5 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 C 3.8971 1.5 0.0 0
M  V30 33 O 14.2894 -3.0 0.0 0
M  V30 34 O 11.6913 -3.0 0.0 0
M  V30 35 N 5.1961 2.2499 0.0 0
M  V30 36 C 2.598 2.25 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 O 2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbC@brH|bDhcHhhihhcEEhSDhildhiYqHEeADPEDTUSMUMS@@@@ !BupI~@M]}b@KW@gx?upI~@M^}uwvHo]^}upI~Ox`B_c?W@m^}bKwWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM04544

>  <Molecule Name 2>
BTM04544

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(26)16(8)17-13(5-10(25)19(27)20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
SPLOBASAYZVFLN-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04544

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 7.7942 5.9999 0.0 0
M  V30 12 C 6.0621 6.0 0.0 0
M  V30 13 Cl 8.6602 4.4999 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 Cl 8.6602 5.4999 0.0 0
M  V30 16 C 7.7942 6.9999 0.0 0
M  V30 17 Cl 5.1961 5.5 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 Cl 8.6602 7.4999 0.0 0
M  V30 21 C 6.9282 7.4999 0.0 0
M  V30 22 N 5.1961 -0.5 0.0 0
M  V30 23 C 6.9282 -0.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDBCHarHBbLhcHhhihhehimCBhildhiYqIDUADPEQEESMUMS@@@@ !B_`BH?M_|bGu~@M]}_`BH?M\BupI~O}_|bKu~@M^}bGwWoXc|u?q~Oxb}_`BH?M\BbOq~@Hb}_`BH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04545

>  <Molecule Name 2>
BTM04545

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(26)16(8)17-10(25)5-13(19(27)20(17)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-3-11(29)22(36)37/h1-2,5,11-12H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PLXHDJHMHYZAAZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04545

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 5.1961 4.4999 0.0 0
M  V30 8 C 6.9282 4.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 Cl 8.6602 2.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 C 5.1961 5.4999 0.0 0
M  V30 13 C 4.3301 4.0 0.0 0
M  V30 14 Cl 6.9282 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 6.0621 5.9999 0.0 0
M  V30 17 C 4.3301 6.0 0.0 0
M  V30 18 Cl 4.3301 3.0 0.0 0
M  V30 19 C 3.4641 4.5 0.0 0
M  V30 20 N 5.1961 -0.5 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 Cl 4.3301 7.0 0.0 0
M  V30 23 C 3.4641 5.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 6.9282 -1.4999 0.0 0
M  V30 26 N 7.7942 0.0 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 9.5262 1.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@LidQe`XRZPH``HdbKHcrHbbJhcHhhheEDcEMMBhYldhiYphduADTATQTSMUMS@@@@ !B_c?WoXb}u?q~Oxc|_c?Wo]]}bKvHoWx@bGwW?Gx?b@KW?Hc|u{u~@Ha}_`CW?H`Bu?q~@M^}_`CW?M_|u{wWoWx@_c?W?Gx@u{t

>  <Molecule Name>
BTM04546

>  <Molecule Name 2>
BTM04546

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(27)16(8)17-10(25)5-11(26)20(19(17)28)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
PJXLBILDTHQZAS-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)C(=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04546

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.75 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2894 4.5 0.0 0
M  V30 14 C 12.9903 2.2499 0.0 0
M  V30 15 Cl 12.9903 6.75 0.0 0
M  V30 16 N 10.3923 -0.75 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0
M  V30 18 Cl 14.2894 6.0 0.0 0
M  V30 19 C 15.5884 3.7499 0.0 0
M  V30 20 Cl 11.6913 1.4999 0.0 0
M  V30 21 C 14.2894 1.5 0.0 0
M  V30 22 C 10.3923 -2.25 0.0 0
M  V30 23 O 7.7942 -2.2499 0.0 0
M  V30 24 N 6.4951 0.0 0.0 0
M  V30 25 Cl 16.8874 4.4999 0.0 0
M  V30 26 C 15.5884 2.25 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 11
M  V30 39 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@ONdVe`XRZPH``HXbGHbJHrbAhcHhhheBheEELihYjdhiYphUMADTPUQDtMUMS@@@@ !Bu{u~O}_|bKwW_Wx@uwvH?Gx?upJHo]]}bKwWoXc|_c?W@gx?bOq~Oxb}u{vHo]^}bKu~Ox`B_c~HoXb}b@JH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM04547

>  <Molecule Name 2>
BTM04547

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-2-9(24)18(27)16(8)17-10(25)5-11(26)19(28)20(17)38-7-13(21(35)30-6-15(33)34)31-14(32)4-3-12(29)22(36)37/h1-2,5,12-13H,3-4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
JINHYZJNTNYVBT-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04547

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.4999 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 C 14.2894 1.4999 0.0 0
M  V30 4 C 12.9903 3.7499 0.0 0
M  V30 5 Cl 14.2894 0.0 0.0 0
M  V30 6 C 15.5884 2.2499 0.0 0
M  V30 7 C 11.6913 4.4999 0.0 0
M  V30 8 C 14.2894 4.4999 0.0 0
M  V30 9 Cl 16.8874 1.4999 0.0 0
M  V30 10 C 15.5884 3.7499 0.0 0
M  V30 11 C 11.6913 6.0 0.0 0
M  V30 12 C 10.3923 3.7499 0.0 0
M  V30 13 Cl 14.2894 5.9999 0.0 0
M  V30 14 Cl 12.9903 6.7499 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 S 10.3923 2.25 0.0 0
M  V30 17 C 9.0932 4.4999 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 11.6913 -3.0 0.0 0
M  V30 28 C 9.0932 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 9.0932 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 7.7942 -5.2499 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 6.4951 -4.4999 0.0 0
M  V30 36 C 7.7942 -6.75 0.0 0
M  V30 37 O 9.0932 -7.5 0.0 0
M  V30 38 O 6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 10
M  V30 39 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHDbCHbrH|BHhcHhhihhcECEUDhildhiYqHDeADPEDQUSMUMS@@@@ !Bu?q~@M]}b@KW@gx?u?q~@M^}uwvHo]^}u?q~Oxc|_c?WoXb}bKvH?Hb}_`BH@m_|bOq~@Hb}_`BH@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04548

>  <Molecule Name 2>
BTM04548

>  <InChI>
InChI=1S/C22H19Cl6N3O6S/c23-8-1-3-13(17(18(8)26)16-9(24)5-10(25)19(27)20(16)28)38-7-12(21(35)30-6-15(33)34)31-14(32)4-2-11(29)22(36)37/h1,3,5,11-12H,2,4,6-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
INMLBBMBAANTNH-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O6S

>  <Major_Isotope_Mass>
662.912572

>  <ALogP>
4.5176

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04548

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 C 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.4999 0.0 0
M  V30 5 Cl 4.3301 7.0 0.0 0
M  V30 6 C 3.4641 5.5 0.0 0
M  V30 7 C 4.3301 4.0 0.0 0
M  V30 8 C 6.0621 3.9999 0.0 0
M  V30 9 Cl 2.598 6.0 0.0 0
M  V30 10 C 3.4641 4.5 0.0 0
M  V30 11 Cl 4.3301 3.0 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 Cl 6.9282 5.4999 0.0 0
M  V30 17 C 7.7942 3.9999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 Cl 8.6602 4.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 10
M  V30 40 2 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPH`bHDbEHbrH|bH`cJHrJJJZIRqSSHjIQSYIQRqbPIJBBbZjjjifjfia@@@ !B_c?W_Xa}u?q~Owx?bOsW_Xa}bGu~@Ha}u?rH@gx?bOq~@Ha}bGvH@gx@bOsW?Ha}uwu~@Gx?bOrH@ha}_`BH?M\Bb@I~@Ha}_c~H?@

>  <Molecule Name>
BTM04549

>  <Molecule Name 2>
BTM04549

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-3-8(24)18(27)20(29)15(7)16-17(26)9(25)4-12(19(16)28)39-6-11(21(36)31-5-14(34)35)32-13(33)2-1-10(30)22(37)38/h3-4,10-12,17H,1-2,5-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
NDNWHHRUFCORAM-UHFFFAOYSA-N

>  <SMILES>
C=1C(C(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(C1Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.7866

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04549

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 2.9999 0.0 0
M  V30 2 C 4.3301 3.9999 0.0 0
M  V30 3 C 5.1961 4.5 0.0 0
M  V30 4 C 3.4641 4.4999 0.0 0
M  V30 5 C 5.1961 5.4999 0.0 0
M  V30 6 C 6.0621 3.9999 0.0 0
M  V30 7 Cl 2.598 3.9999 0.0 0
M  V30 8 C 3.4641 5.5 0.0 0
M  V30 9 Cl 6.0621 5.9999 0.0 0
M  V30 10 C 4.3301 5.9999 0.0 0
M  V30 11 C 6.0621 2.9999 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 Cl 5.1961 2.5 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 Cl 8.6602 4.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 Cl 8.6602 2.4999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 10
M  V30 40 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\FA@FelYmhTZVPHabHDbCHarHBBDh`jHrJJJJJNJZYKZIQSYIQRsbSrJ@hajjjjifjfia@@@ !B_`CW?Hc|_`CW_Xa}_`CW?Hc|_c?W@ha}uwu~@M]}_c?W@m_|uwwW_Wx?uwvH_]\Bb@I~Owx@uwwW_]\B_c?W_Xa}uwu~O}_|_`CW_P

>  <Molecule Name>
BTM04550

>  <Molecule Name 2>
BTM04550

>  <InChI>
InChI=1S/C22H20Cl7N3O6S/c23-7-1-2-8(24)15(25)13(7)14-16(26)18(28)19(29)20(17(14)27)39-6-10(21(36)31-5-12(34)35)32-11(33)4-3-9(30)22(37)38/h1-2,9-10,16,20H,3-6,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)

>  <InChiKey>
JLPYWYLEHUOLHY-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C=2C(C(=C(C(C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl7N3O6S

>  <Major_Isotope_Mass>
698.88925

>  <ALogP>
3.4909

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04550

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C2=C(C(=C(C=C2Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-6(15)3-7(16)11(18)12(9)19/h1-3H

>  <Precursor_InChIKey>
HGMYRFJAJNYBRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.8054

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 Cl 4.3301 0.0 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 O 0.0 -1.4999 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 Cl 3.4641 -3.5 0.0 0
M  V30 19 C 5.1961 -3.4999 0.0 0
M  V30 20 C 6.0621 -1.9999 0.0 0
M  V30 21 C -0.866 -2.0 0.0 0
M  V30 22 O -0.866 0.9999 0.0 0
M  V30 23 C -1.732 -0.5 0.0 0
M  V30 24 C 6.0621 -2.9999 0.0 0
M  V30 25 Cl 6.9282 -1.4999 0.0 0
M  V30 26 C -0.866 -3.0 0.0 0
M  V30 27 C -1.732 -1.5 0.0 0
M  V30 28 O -2.598 0.0 0.0 0
M  V30 29 Cl 6.9282 -3.4999 0.0 0
M  V30 30 O 0.0 -3.5 0.0 0
M  V30 31 O -1.732 -3.5 0.0 0
M  V30 32 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 8 9
M  V30 33 1 20 24
M  V30 34 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPNN@FOJmkgo`H`bHtbCHbJHFbChcHhhihdeECDeLeLmEpIettmADETEPUEUMA@@@ !B?H`@_kvH@m_|bC}~?Hb}b@A~_]^}bOrH@m_|bOrwwwy}upA~@Gz}uwvH_[_|bOrH@m___c}~@Gx@_kwWo]\

>  <Molecule Name>
BTM04551

>  <Molecule Name 2>
BTM04551

>  <InChI>
InChI=1S/C18H11Cl7O7/c19-4-2-6(21)5(20)1-3(4)7-8(22)10(24)15(11(25)9(7)23)31-18-14(28)12(26)13(27)16(32-18)17(29)30/h1-2,12-14,16,18,26-28H,(H,29,30)

>  <InChiKey>
MVUMYJNUOJCQRG-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H11Cl7O7

>  <Major_Isotope_Mass>
583.832446

>  <ALogP>
6.8214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04551

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 C 9.0932 4.5 0.0 0
M  V30 10 C 7.7942 6.75 0.0 0
M  V30 11 S 10.3923 2.25 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 7.7942 8.25 0.0 0
M  V30 14 C 6.4951 6.0 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 Cl 9.0932 9.0 0.0 0
M  V30 17 C 6.4951 9.0 0.0 0
M  V30 18 C 5.1961 6.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 5.1961 8.25 0.0 0
M  V30 21 Cl 3.8971 6.0 0.0 0
M  V30 22 N 7.7942 -0.75 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Cl 3.8971 9.0 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 11.6913 0.0 0.0 0
M  V30 28 O 6.4951 1.5 0.0 0
M  V30 29 C 5.1961 -0.75 0.0 0
M  V30 30 C 12.9903 -0.75 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@JelVImhTZVPH`bHTBMHcrHJbNhcHhhiidhmDleEeMMdeEKNAHlhH`jB`bjfZjZf@@@ !B_c~Ho]]}bOq~O}_|_c?W_Xb}u{u~Owx?bOsW?M^}bGvH_]^}b@JH?M_|_c~Ho]^}bKwWoWx?u?q~O}^}u{wW?M\B_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04552

>  <Molecule Name 2>
BTM04552

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-8-4-10(25)9(24)3-7(8)15-16(26)18(28)19(35)20(17(15)27)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
GFCBHMCOFXHSNZ-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.142

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04552

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 8.25 0.0 0
M  V30 2 C 10.3923 6.75 0.0 0
M  V30 3 C 11.6913 6.0 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 Cl 12.9903 6.75 0.0 0
M  V30 6 C 11.6913 4.5 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 10.3923 3.75 0.0 0
M  V30 10 C 12.9903 3.7499 0.0 0
M  V30 11 Cl 7.7942 3.75 0.0 0
M  V30 12 S 10.3923 2.25 0.0 0
M  V30 13 C 14.2894 4.5 0.0 0
M  V30 14 C 12.9903 2.25 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 Cl 14.2894 6.0 0.0 0
M  V30 17 C 15.5884 3.75 0.0 0
M  V30 18 C 14.2894 1.5 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 15.5884 2.25 0.0 0
M  V30 21 Cl 14.2894 0.0 0.0 0
M  V30 22 N 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -0.75 0.0 0
M  V30 24 Cl 16.8874 1.5 0.0 0
M  V30 25 C 7.7942 -2.25 0.0 0
M  V30 26 O 11.6913 0.0 0.0 0
M  V30 27 N 10.3923 -2.25 0.0 0
M  V30 28 O 9.0932 -3.0 0.0 0
M  V30 29 C 6.4951 -3.0 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 6.4951 -4.5 0.0 0
M  V30 32 C 12.9903 -2.25 0.0 0
M  V30 33 C 5.1961 -5.25 0.0 0
M  V30 34 O 14.2894 -3.0 0.0 0
M  V30 35 O 12.9903 -0.75 0.0 0
M  V30 36 N 5.1961 -6.75 0.0 0
M  V30 37 C 3.8971 -4.4999 0.0 0
M  V30 38 O 3.8971 -3.0 0.0 0
M  V30 39 O 2.598 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@JelVImhTZVPH`bHTbM@crHJbNhcHhhiidieDleEeMMdeEKNAHlhH`jB`bjfZjZf@@@ !BupI~@M^}bOsW@gx?upKWoWx@uwwW@hc|upKWoXb}_`A~@M\BupKW@m^}_`A~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04553

>  <Molecule Name 2>
BTM04553

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-8-4-10(25)9(24)3-7(8)15-16(26)17(27)19(35)18(28)20(15)39-6-12(21(36)30-5-14(33)34)31-13(32)2-1-11(29)22(37)38/h3-4,11-12,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
IQYMAUAXTLQTME-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(=C(Cl)C(O)=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04553

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 6.9999 0.0 0
M  V30 2 C 9.5262 5.9999 0.0 0
M  V30 3 C 8.6602 5.4999 0.0 0
M  V30 4 C 10.3923 5.4999 0.0 0
M  V30 5 Cl 7.7942 5.9999 0.0 0
M  V30 6 C 8.6602 4.4999 0.0 0
M  V30 7 O 11.2583 5.9999 0.0 0
M  V30 8 C 10.3923 4.4999 0.0 0
M  V30 9 C 9.5262 3.9999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 Cl 11.2583 3.9999 0.0 0
M  V30 12 Cl 9.5262 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.9282 5.4999 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 C 6.0621 3.0 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 Cl 5.1961 2.5 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPH`bHTbMHarHRBLhcHhhiidhXldlheEMdeEKNA@hhH`jB@jjfZjZf@@@ !Bb@JHoWx@_c~H?M\BbOq~@Hb}_`BH@gx?b@KWoXa}bGvH@h`BbKvHoX`BbKu~@H`BupJH@gx@bKu~@H`Bb@JHoXb}_`A~Ox`B_`BHoP

>  <Molecule Name>
BTM04554

>  <Molecule Name 2>
BTM04554

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-8-4-9(24)12(3-7(8)15-16(25)18(27)20(35)19(28)17(15)26)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
WHEIXPQRATULMQ-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(Cl)=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Cl)=C(Cl)C(O)=C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04554

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 7.4999 0.0 0
M  V30 2 C 6.0621 6.9999 0.0 0
M  V30 3 C 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 7.4999 0.0 0
M  V30 5 Cl 5.1961 5.4999 0.0 0
M  V30 6 C 6.9282 5.4999 0.0 0
M  V30 7 O 6.9282 8.4999 0.0 0
M  V30 8 C 7.7942 6.9999 0.0 0
M  V30 9 C 7.7942 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 Cl 8.6602 7.4999 0.0 0
M  V30 12 Cl 8.6602 5.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 Cl 5.1961 4.5 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0
M  V30 17 C 7.7942 2.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 8.6602 2.4999 0.0 0
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 0.9999 0.0 0
M  V30 22 C 6.0621 0.0 0.0 0
M  V30 23 N 5.1961 -0.5 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 6.9282 -1.4999 0.0 0
M  V30 27 N 7.7942 0.0 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 1.732 -0.5 0.0 0
M  V30 34 O 10.3923 -0.5 0.0 0
M  V30 35 O 9.5262 1.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPH`bHTbMHarHRbL`cHhhiidhXledheEMdeEKNA@hhH`jB@jjfZjZf@@@ !B_c?WoXa}u?q~Oxc|_c~H_]^}bKu~O}_|_c}~@M^}u{u~Owx?u{wW?M^}upI~O}^}bKwWoWx?u?q~O}^}u{wW?M_|_c}~@M^}_c?W?@

>  <Molecule Name>
BTM04555

>  <Molecule Name 2>
BTM04555

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-8-4-12(9(24)3-7(8)15-16(25)18(27)20(35)19(28)17(15)26)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
WUBFDSALDUTFSS-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(Cl)=CC(=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Cl)=C(Cl)C(O)=C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04555

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.5262 0.0 0.0 0
M  V30 2 C 9.5262 0.9999 0.0 0
M  V30 3 C 8.6602 1.4999 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 Cl 7.7942 0.9999 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 O 11.2583 0.9999 0.0 0
M  V30 8 C 10.3923 2.4999 0.0 0
M  V30 9 C 9.5262 2.9999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 Cl 11.2583 2.9999 0.0 0
M  V30 12 Cl 9.5262 3.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 7.7942 3.9999 0.0 0
M  V30 15 S 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 4.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.0621 4.0 0.0 0
M  V30 20 Cl 6.9282 5.4999 0.0 0
M  V30 21 C 6.0621 0.0 0.0 0
M  V30 22 Cl 5.1961 4.5 0.0 0
M  V30 23 N 5.1961 -0.4999 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 O 7.7942 0.0 0.0 0
M  V30 27 N 6.9282 -1.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 7.7942 -3.0 0.0 0
M  V30 33 C 1.732 -0.4999 0.0 0
M  V30 34 O 8.6602 -3.5 0.0 0
M  V30 35 O 6.9282 -3.5 0.0 0
M  V30 36 N 1.732 -1.4999 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 O 0.866 1.0 0.0 0
M  V30 39 O 0.0 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 8 9
M  V30 40 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\NN@FelVImhTZVPH`bHTbMHapHrbJhcHhhiidhXddeieEMdeEKNA@dhH`jBBJjfZjZf@@@ !BupI~@M^}b@KW@gx?upKWoWx@u{wW@hc|upJHoWx@_`BH@m\BupJHoWx@bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04556

>  <Molecule Name 2>
BTM04556

>  <InChI>
InChI=1S/C22H19Cl6N3O7S/c23-8-3-7(15-16(25)18(27)20(35)19(28)17(15)26)12(4-9(8)24)39-6-11(21(36)30-5-14(33)34)31-13(32)2-1-10(29)22(37)38/h3-4,10-11,35H,1-2,5-6,29H2,(H,30,36)(H,31,32)(H,33,34)(H,37,38)

>  <InChiKey>
XUCAZRLRUFVCMG-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=2C(=CC(Cl)=C(Cl)C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(Cl)=C(Cl)C(O)=C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19Cl6N3O7S

>  <Major_Isotope_Mass>
678.907487

>  <ALogP>
5.0146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04556

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=2C(Cl)=CC(Cl)=C(Cl)C2)C(Cl)=C(Cl)C(O)=C1Cl

>  <Precursor_InChI>
InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H

>  <Precursor_InChIKey>
RPXRFGDJHIVRSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
407.8003

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 O 7.7942 0.9999 0.0 0
M  V30 26 C 6.9282 2.4999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O 7.7942 2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 20 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 21 26
M  V30 36 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NI@hfackgo`TfYYg^VWYn}ecaPpj[kYhFHbBhJhjfhH@@ !B_`BH?M_|_`BHoWx@upJH@gx?b@KW@hb}bKu~@M]}bOpH?G{_u?sW?Hb}uwwp_Wx@uwvH?G{_oc?W@gx@bKvHoP

>  <Molecule Name>
BTM04557

>  <Molecule Name 2>
BTM04557

>  <InChI>
InChI=1S/C21H18O12/c22-8-4-13-15(11(25)6-12(31-13)7-1-2-9(23)10(24)3-7)14(5-8)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

>  <InChiKey>
FPKBUYIIWUFWOS-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
1.0483

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04557

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 1.732 -6.5 0.0 0
M  V30 21 C 3.4641 -6.4999 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 O 3.4641 -7.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 21
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIOLjnikgo`\bbbTTVLRRTtrTtrbXxTLbJVNZAbHBBbjjijB@@@ !B_`BH?M_|_`BHoWx@upJH@gx?b@KW@hb}_`CW_Xc|u?sW?Hb}_`CW_Pc|_m?W@hb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM04558

>  <Molecule Name 2>
BTM04558

>  <InChI>
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

>  <InChiKey>
VSUOKLTVXQRUSG-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)OC4OC(C(O)C(O)C4O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
1.0483

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04558

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 O 0.866 -1.9999 0.0 0
M  V30 23 O 0.0 1.4999 0.0 0
M  V30 24 C 1.732 1.5 0.0 0
M  V30 25 C 0.0 2.4999 0.0 0
M  V30 26 O 2.598 1.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 30 O 2.598 3.0 0.0 0
M  V30 31 O -1.732 2.4999 0.0 0
M  V30 32 O -0.866 3.9999 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIODjfikgo`\bbbTTVLRVfRfTTrbXxTLbrVNZAbHBBJjjijB@@@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW@hb}_`CW_X`BupKW@gx@uwwW@m\BMwu~`M\BbOrw?M]}_hC~@Gx?upKW@`

>  <Molecule Name>
BTM04559

>  <Molecule Name 2>
BTM04559

>  <InChI>
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

>  <InChiKey>
JDOFZOKGCYYUER-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)OC4OC(C(O)C(O)C4O)C(O)=O)=C(C=C(C2)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
1.0483

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04559

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 6.0621 -1.9999 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 O 6.9282 -4.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 8.6602 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 11 13
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@NIODbfikgo`\bbbTTVLRVaRbTTrbXxTLbrVNZAbHBBJjjijB@@@ !B_hBH?M_|_hBHoWz@u?rH?G{_bOsW?Hb}_`CWoXc|u?sW?Gz@u{wW?M^}_k}W@m^}_h@w_W{_UpKW@h`}U{uWoP

>  <Molecule Name>
BTM04560

>  <Molecule Name 2>
BTM04560

>  <InChI>
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-13(31-14(15)5-8)7-1-2-12(9(23)3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)

>  <InChiKey>
PTHHVPMFZWYYDK-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)O)=C(C=C(C2)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
1.0483

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04560

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 O -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 16 C -2.598 -6.7499 0.0 0
M  V30 17 C 0.0 -6.75 0.0 0
M  V30 18 C -1.299 -7.4999 0.0 0
M  V30 19 C -3.8971 -7.4999 0.0 0
M  V30 20 O 1.299 -7.5 0.0 0
M  V30 21 C -1.299 -8.9999 0.0 0
M  V30 22 C -3.8971 -8.9999 0.0 0
M  V30 23 O 0.0 -9.75 0.0 0
M  V30 24 C -2.598 -9.7499 0.0 0
M  V30 25 O -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 11 12
M  V30 26 1 17 18
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AJ@HHpPUlmF@HrRPzJKKQIQIZIV`qkuZ``JZABH`@@ !BeR}_Ehb}_`A~O}]}bKwW@gx?_c~HoXb}b@I~Oxb}bKu~Oxc|_c~HoXb}_c~H?H`B

>  <Molecule Name>
BTM04561

>  <Molecule Name 2>
BTM04561

>  <InChI>
InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-12(23-14(15)5-8)7-1-2-9(17)13(3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22)

>  <InChiKey>
PEQKOWDFKUBMQH-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)OS(O)(=O)=O)=C(C=C(C2)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O9S

>  <Major_Isotope_Mass>
366.004553

>  <ALogP>
2.4577

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04561

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.1961 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 6.0621 3.9999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 7 8
M  V30 23 1 11 13
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffc@p@@\eyM\bbbTTVLRVfSNJMGKPLQ@PQT@@@ !B_`BH@m\B_`BHoWx@upJH@gx?bOsW@hb}_`CW_Xc|u?sW?Gx@uwwW?M_|

>  <Molecule Name>
BTM04562

>  <Molecule Name 2>
BTM04562

>  <InChI>
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3

>  <InChiKey>
SCZVLDHREVKTSH-UHFFFAOYSA-N

>  <SMILES>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)OC)=C(C=C(C2)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O6

>  <Major_Isotope_Mass>
300.063388

>  <ALogP>
3.1015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04562

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(C(=O)C=C(O1)C3=CC(=C(C=C3)O)O)=C(C=C(C2)O)O

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H

>  <Precursor_InChIKey>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 Cl 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 9.5262 3.9999 0.0 0
M  V30 14 C 8.6602 5.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 9.5262 2.9999 0.0 0
M  V30 17 C 10.3923 4.4999 0.0 0
M  V30 18 C 9.5262 5.9999 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 11.2583 3.9999 0.0 0
M  V30 22 C 10.3923 5.4999 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Dah^io`\RPH`bHXbA@crHJbLbbbffVbTRffTLvRTTlxdbj`bHhJBhfZjZf@@@ !BoXc|bC}~@Gy}bKwW_Xc|bC}~Owx@_gvHo]\Bb@JHOwx?_`A~oXb}bKwW@h`?_`JHoX`@_kvH?H`Bb@A~@Gz}bOsW?Hb}b@A~

>  <Molecule Name>
BTM04563

>  <Molecule Name 2>
BTM04563

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-3-1-2-9(17(11)24)10-6-14(19(26)20(27)18(10)25)37-8-13(21(34)29-7-16(32)33)30-15(31)5-4-12(28)22(35)36/h1-3,6,12-13H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
VPMZBJAMZIVPFZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04563

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 C 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 Cl 5.1961 2.5 0.0 0
M  V30 13 C 7.7942 5.9999 0.0 0
M  V30 14 C 6.0621 6.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 Cl 8.6602 5.4999 0.0 0
M  V30 17 C 7.7942 6.9999 0.0 0
M  V30 18 C 6.0621 7.0 0.0 0
M  V30 19 N 5.1961 -0.5 0.0 0
M  V30 20 C 6.9282 -0.5 0.0 0
M  V30 21 Cl 8.6602 7.4999 0.0 0
M  V30 22 C 6.9282 7.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Dah^io`\RPH`bHXBMHcrHJbLbbbfbRftRffTLvRTTlxdbj`bHhJBhfZjZf@@@ !Bu?sWoWx@_c?W@hc|upKW_Wx@bKu~@M\B_c~H?Gx@u{wWoXb}_`CW?Gx?bOsW@hc|_`BHoWx@bOrH?Hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04564

>  <Molecule Name 2>
BTM04564

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-3-1-2-9(17(11)25)10-6-12(24)20(19(27)18(10)26)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
NKYPXRPOVMKVSW-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04564

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 N 11.6913 0.0 0.0 0
M  V30 21 Cl 14.2894 4.4999 0.0 0
M  V30 22 C 15.5884 6.7499 0.0 0
M  V30 23 C 14.2894 8.9999 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 Cl 16.8874 5.9999 0.0 0
M  V30 28 C 15.5884 8.2499 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 15.5884 -0.75 0.0 0
M  V30 33 O 14.2894 1.5 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.5 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 11
M  V30 38 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@KLhTno`\RPH``HXbIH`jHVbLbbbbTNTTRbbTvaQTTlxTZv`bJJhIhFhjZf@@@ !Buwu~O}\BbGwWoWx@u{vH@gx?u?rH_]]}bOq~O}\B_c~H_]^}bGu~@M^}u{u~Ox`B_c?W?Gx?bGvH_X`BbOq~Owx@bGu~Oxc|

>  <Molecule Name>
BTM04565

>  <Molecule Name 2>
BTM04565

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-3-1-2-9(17(11)25)10-6-12(24)19(27)20(18(10)26)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
LCXHPXBYLDIDJU-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04565

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 Cl 5.1961 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 8.6602 1.4999 0.0 0
M  V30 16 N 5.1961 -0.5 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 Cl 9.5262 3.9999 0.0 0
M  V30 19 C 10.3923 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 7.7942 0.0 0.0 0
M  V30 23 N 6.9282 -1.4999 0.0 0
M  V30 24 Cl 11.2583 2.9999 0.0 0
M  V30 25 C 10.3923 1.4999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 5.1961 -3.4999 0.0 0
M  V30 33 O 6.9282 -3.5 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@OFhZio`\RPH`bHXBAHbJHzbLbbbfbQTTTRTttuRTTlxdrF`bHjBhIhZjZf@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@u{u~@M\BbOsW?M^}_`BHoWx@_`CW@hc|u?rH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04566

>  <Molecule Name 2>
BTM04566

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-3-1-2-9(17(11)25)10-6-12(24)18(26)19(27)20(10)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
USJOHFRFVBJSEC-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04566

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 7.0 0.0 0
M  V30 2 C 4.3301 6.0 0.0 0
M  V30 3 C 3.4641 5.5 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 2.598 6.0 0.0 0
M  V30 6 C 3.4641 4.5 0.0 0
M  V30 7 Cl 6.0621 5.9999 0.0 0
M  V30 8 C 5.1961 4.5 0.0 0
M  V30 9 Cl 2.598 4.0 0.0 0
M  V30 10 C 4.3301 3.9999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 Cl 5.1961 2.5 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbrHBBLbbbffLTVfrbTTvRTTlxd|b`bH``bjfZjZf@@@ !Bu?q~@M^}bOsW@gx?upI~@M^}uwwW@gx?_`CWo]^}u?q~O}^}u?sWoWx@_c~H@m_|bGwWo]^}_c?W?M^}_`CWo]_|_c~H_]^}

>  <Molecule Name>
BTM04567

>  <Molecule Name 2>
BTM04567

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-6-10(18(25)20(27)19(11)26)9-2-1-3-14(17(9)24)37-8-13(21(34)29-7-16(32)33)30-15(31)5-4-12(28)22(35)36/h1-3,6,12-13H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
PVBHDPQCAMYBOA-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04567

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.5 0.0 0
M  V30 5 Cl 16.8874 1.5 0.0 0
M  V30 6 C 14.2894 1.5 0.0 0
M  V30 7 Cl 14.2894 6.0 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 Cl 14.2894 0.0 0.0 0
M  V30 10 C 12.9903 2.2499 0.0 0
M  V30 11 C 11.6913 4.5 0.0 0
M  V30 12 C 10.3923 3.75 0.0 0
M  V30 13 C 11.6913 5.9999 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 6.75 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 Cl 7.7942 3.75 0.0 0
M  V30 19 C 9.0932 6.0 0.0 0
M  V30 20 C 9.0932 0.0 0.0 0
M  V30 21 N 10.3923 -0.75 0.0 0
M  V30 22 C 7.7942 -0.7499 0.0 0
M  V30 23 C 10.3923 -2.25 0.0 0
M  V30 24 O 7.7942 -2.2499 0.0 0
M  V30 25 N 6.4951 0.0 0.0 0
M  V30 26 O 9.0932 -3.0 0.0 0
M  V30 27 C 11.6913 -3.0 0.0 0
M  V30 28 C 5.1961 -0.7499 0.0 0
M  V30 29 C 11.6913 -4.5 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 12.9903 -5.25 0.0 0
M  V30 32 O 2.598 -0.7499 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 N 14.2894 -4.5 0.0 0
M  V30 35 C 12.9903 -6.75 0.0 0
M  V30 36 O 11.6913 -7.5 0.0 0
M  V30 37 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 8 10
M  V30 38 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\FF@Bah^io`\RPH`bHXbAHbpHbbLbbbffLTRTqbTTvRTTlxd|R`bH``hjfZjZf@@@ !Bb@JHoWx@_c~H?M\BbOrHoWx@_`BH?M\BbKu~@Gx@b@JH@m\BbKvH@gx?bKwWoXb}_c~H@gx?bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04568

>  <Molecule Name 2>
BTM04568

>  <InChI>
InChI=1S/C22H20Cl5N3O6S/c23-11-3-1-2-9(10-6-12(24)18(26)19(27)17(10)25)20(11)37-8-14(21(34)29-7-16(32)33)30-15(31)5-4-13(28)22(35)36/h1-3,6,13-14H,4-5,7-8,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
HYOMKHQNIMGUJV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20Cl5N3O6S

>  <Major_Isotope_Mass>
628.951545

>  <ALogP>
3.9806

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04568

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 6.0 0.0 0
M  V30 2 C 6.4951 4.5 0.0 0
M  V30 3 C 5.1961 3.75 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0
M  V30 5 Cl 3.8971 4.5 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 9.0932 4.5 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 Cl 7.7942 6.75 0.0 0
M  V30 13 C 10.3923 6.75 0.0 0
M  V30 14 S 10.3923 2.25 0.0 0
M  V30 15 C 11.6913 4.4999 0.0 0
M  V30 16 Cl 10.3923 8.25 0.0 0
M  V30 17 C 11.6913 5.9999 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 Cl 12.9903 3.7499 0.0 0
M  V30 20 Cl 12.9903 6.7499 0.0 0
M  V30 21 C 9.0932 0.0 0.0 0
M  V30 22 N 10.3923 -0.75 0.0 0
M  V30 23 C 7.7942 -0.7499 0.0 0
M  V30 24 C 10.3923 -2.25 0.0 0
M  V30 25 O 7.7942 -2.2499 0.0 0
M  V30 26 N 6.4951 0.0 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 5.1961 -0.7499 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 12.9903 -5.25 0.0 0
M  V30 33 O 2.598 -0.7499 0.0 0
M  V30 34 O 3.8971 1.5 0.0 0
M  V30 35 N 14.2894 -4.5 0.0 0
M  V30 36 C 12.9903 -6.75 0.0 0
M  V30 37 O 11.6913 -7.5 0.0 0
M  V30 38 O 14.2894 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 8 9
M  V30 39 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef^\FN@JidQe`XRZPH`bHtbK@crHRbLhcHhhieCEMDlcDhildhiYpHxEADCUUUUSMUMSB@@@ !BbKu~Oxc|u{vHoWx@bKvH?Hc|upJHoWx@u{u~@H`BupKW@m\B_`CWo]\B_c?WoXb}u{u~O}\B_c?Wo]^}upKW?Gx?_`CWoWx?upH

>  <Molecule Name>
BTM04569

>  <Molecule Name 2>
BTM04569

>  <InChI>
InChI=1S/C22H21Cl6N3O6S/c23-9-3-1-2-8(15(9)24)14-16(25)17(26)18(27)19(28)20(14)38-7-11(21(35)30-6-13(33)34)31-12(32)5-4-10(29)22(36)37/h1-3,10-11,17,20H,4-7,29H2,(H,30,35)(H,31,32)(H,33,34)(H,36,37)

>  <InChiKey>
LIODNPAQGUDSSZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(C(Cl)=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl6N3O6S

>  <Major_Isotope_Mass>
664.928222

>  <ALogP>
2.8265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04569

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=C(C(=CC=C2)Cl)Cl)=C(C(=C(Cl)C(=C1)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H4Cl6/c13-7-3-1-2-5(9(7)15)6-4-8(14)11(17)12(18)10(6)16/h1-4H

>  <Precursor_InChIKey>
VQQKIXKPMJTUMP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.8444

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -1.4999 0.0 0
M  V30 2 C 0.866 -1.9999 0.0 0
M  V30 3 C 0.866 -2.9999 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 O 0.0 -3.4999 0.0 0
M  V30 6 C 1.732 -3.4999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -4.4999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 0.866 -4.9999 0.0 0
M  V30 15 C 2.598 -4.9999 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 0.866 0.9999 0.0 0
M  V30 18 C 0.866 -5.9999 0.0 0
M  V30 19 C 2.598 -6.0 0.0 0
M  V30 20 O 4.3301 0.0 0.0 0
M  V30 21 O 0.0 1.4999 0.0 0
M  V30 22 C 1.732 1.5 0.0 0
M  V30 23 O 0.0 -6.5 0.0 0
M  V30 24 C 1.732 -6.4999 0.0 0
M  V30 25 C 0.0 2.4999 0.0 0
M  V30 26 O 2.598 1.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C 0.0 -7.5 0.0 0
M  V30 29 O 1.732 -7.4999 0.0 0
M  V30 30 C -0.866 2.9999 0.0 0
M  V30 31 C 0.866 3.0 0.0 0
M  V30 32 O 2.598 3.0 0.0 0
M  V30 33 O -1.732 2.4999 0.0 0
M  V30 34 O -0.866 3.9999 0.0 0
M  V30 35 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 19 24
M  V30 38 1 27 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMLbfico`XT\bbbfbTtRrRbaTRTqbXDL|RzV^ZdJH@`jbjjfhH@@ !B_`CW@h`Bu{u~@Gx@bKvH@m\Bb@I~Ox`B_`CW_Xb}bKwW?M\Bb@HH?G{__`CW_Xb}uwwp_]\BupJH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM04570

>  <Molecule Name 2>
BTM04570

>  <InChI>
InChI=1S/C22H20O13/c1-32-10-4-7(2-3-9(10)24)19-16(27)14(25)13-11(33-19)5-8(23)6-12(13)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
FYMFJKXUXUEUDJ-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04570

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00864

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 O 8.6602 -0.5 0.0 0
M  V30 21 C 7.7942 0.9999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 O 8.6602 1.4999 0.0 0
M  V30 25 O -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 O 0.866 -2.0 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 C -2.598 0.0 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 O -0.866 -2.9999 0.0 0
M  V30 33 O -2.598 1.0 0.0 0
M  V30 34 O -3.4641 -0.4999 0.0 0
M  V30 35 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 18 21
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMDlnamo`XT\bbbfbTtQRTrRaTTrbXDL|bJN^ZdJH@BbjjjfhH@@ !B_`CW@h`Bu{u~@Gx@bKvH@m\Bb@I~Ox`B_`CW_Xb}u?sW@h`B_`CW_Xb}upKW@`c|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM04571

>  <Molecule Name 2>
BTM04571

>  <InChI>
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)23)19-16(27)14(25)13-10(24)5-8(6-12(13)34-19)33-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
BFNMTBBQGPCZCH-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC3O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04571

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00864

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 O 1.732 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 0.0 -1.5 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 1.732 2.4999 0.0 0
M  V30 21 O -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 C -0.866 -2.0 0.0 0
M  V30 24 C 0.0 -3.5 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 C 2.598 2.9999 0.0 0
M  V30 27 C 0.866 2.9999 0.0 0
M  V30 28 O -0.866 3.0 0.0 0
M  V30 29 O -1.732 -1.5 0.0 0
M  V30 30 C -0.866 -3.0 0.0 0
M  V30 31 O 3.4641 2.4999 0.0 0
M  V30 32 O 2.598 3.9999 0.0 0
M  V30 33 O 0.866 4.0 0.0 0
M  V30 34 C -2.598 -2.0 0.0 0
M  V30 35 O -1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 7 10
M  V30 36 1 14 19
M  V30 37 1 22 27
M  V30 38 1 24 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BICGBamcgo`T\bbbbTRbfbJbRTrabrXdlRjVznZdJbJ@jBjajh`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Gx?bGpH?U^}_`CWoXb}_c|w@ky?uwsW_Ha|BCuWo]^}_`CWoXa|_c~~O}]|uwp

>  <Molecule Name>
BTM04572

>  <Molecule Name 2>
BTM04572

>  <InChI>
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31)

>  <InChiKey>
VVZWHOMBDMMRSC-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC)=C(O)C=C2)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C(=O)C=4C1=CC(O)=CC4O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04572

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00864

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 O 3.4641 1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 6.9282 2.4999 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 O 8.6602 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O 0.866 -1.9999 0.0 0
M  V30 24 C 0.866 -2.9999 0.0 0
M  V30 25 O 0.0 -3.4999 0.0 0
M  V30 26 C 1.732 -3.5 0.0 0
M  V30 27 C 0.0 -4.4999 0.0 0
M  V30 28 O 2.598 -3.0 0.0 0
M  V30 29 C 1.732 -4.5 0.0 0
M  V30 30 C -0.866 -4.9999 0.0 0
M  V30 31 C 0.866 -4.9999 0.0 0
M  V30 32 O 2.598 -5.0 0.0 0
M  V30 33 O -1.732 -4.4999 0.0 0
M  V30 34 O -0.866 -5.9999 0.0 0
M  V30 35 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 9
M  V30 36 1 13 16
M  V30 37 1 18 21
M  V30 38 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPK@@@BAMDlfamo`XT\bbbfbTtQRTJrbTTrbXDL|bJN^ZdJH@BbjjjfhH@@ !B_hCW?Hc|u{u~`Gz@bKvH?M_|bOq~wxc|_`CWoXb}u?sW?Hc|_hCWo]_|u?sWoWz?UpKWoWz@Mwu~wu\BupJHOU^}U{t

>  <Molecule Name>
BTM04573

>  <Molecule Name 2>
BTM04573

>  <InChI>
InChI=1S/C22H20O13/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

>  <InChiKey>
NCHMCZDLVWDQLC-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=C(O)C(=O)C=4C1=CC(O)=CC4O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20O13

>  <Major_Isotope_Mass>
492.090391

>  <ALogP>
1.5415

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04573

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00864

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 O -2.598 0.0 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 O -0.866 -2.9999 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0
M  V30 19 O -4.3301 -1.9999 0.0 0
M  V30 20 C -4.3301 1.0 0.0 0
M  V30 21 C -5.1961 -0.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0
M  V30 24 O -5.1961 2.5 0.0 0
M  V30 25 C -6.0621 1.0 0.0 0
M  V30 26 C -6.0621 3.0 0.0 0
M  V30 27 O -6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 10 12
M  V30 28 1 15 16
M  V30 29 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@j@HHpQQhizl@QddatRTRVbRaRfTmN|tZu@DULpAED@@@ !BmGos^}_|bOsWo]\B_c?Wo]^}u?q~Owx?u{wWoWx?upI~O}^}_`CW_]_|u?q~@M]}u?sW?@

>  <Molecule Name>
BTM04574

>  <Molecule Name 2>
BTM04574

>  <InChI>
InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)17)16-15(20)14(19)13-10(18)5-8(6-12(13)25-16)26-27(21,22)23/h2-6,17-18,20H,1H3,(H,21,22,23)

>  <InChiKey>
MLSUXQHOSAZWQV-UHFFFAOYSA-N

>  <SMILES>
O1C(C2=CC(OC)=C(O)C=C2)=C(O)C(=O)C=3C1=CC(OS(O)(=O)=O)=CC3O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H12O10S

>  <Major_Isotope_Mass>
396.015118

>  <ALogP>
2.9509

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04574

>  <Aromatic OH-glucuronidation>
7-OH-Sulfation of a flavonol

>  <Reaction>
BTMR1230

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00864

>  <Precursor_SMILE>
O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)OC

>  <Precursor_InChI>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

>  <Precursor_InChIKey>
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
316.0583027

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O 0.0 -1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 4.3301 -2.9999 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 C -0.866 -2.0 0.0 0
M  V30 17 O -0.866 0.9999 0.0 0
M  V30 18 C -1.732 -0.5 0.0 0
M  V30 19 Cl 3.4641 -3.4999 0.0 0
M  V30 20 C 5.1961 -3.4999 0.0 0
M  V30 21 C 6.0621 -1.9999 0.0 0
M  V30 22 C -0.866 -3.0 0.0 0
M  V30 23 C -1.732 -1.5 0.0 0
M  V30 24 O -2.598 0.0 0.0 0
M  V30 25 C 6.0621 -2.9999 0.0 0
M  V30 26 Cl 6.9282 -1.4999 0.0 0
M  V30 27 O 0.0 -3.5 0.0 0
M  V30 28 O -1.732 -3.5 0.0 0
M  V30 29 O -2.598 -2.0 0.0 0
M  V30 30 Cl 6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 7 10
M  V30 31 1 18 23
M  V30 32 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PNJ@BM@nemc`H`RHRbIhbzHrJJIJIPqJJISYJKLRQMECPPTUAUATSTP@@@ !B_dAH@i\BrKu~`Gz@R@IH@i\BepJ~@L`}_hAWOT`B_e~H?D`BepJW?Gy@rCuHOU\}UsuW@d`BrOrW?@

>  <Molecule Name>
BTM04575

>  <Molecule Name 2>
BTM04575

>  <InChI>
InChI=1S/C18H13Cl5O7/c19-7-4-9(21)8(20)3-6(7)5-1-10(22)15(11(23)2-5)29-18-14(26)12(24)13(25)16(30-18)17(27)28/h1-4,12-14,16,18,24-26H,(H,27,28)

>  <InChiKey>
KBHGUXDACUYDDT-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)Cl)C=3C(=CC(=C(C3)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13Cl5O7

>  <Major_Isotope_Mass>
515.910391

>  <ALogP>
4.6008

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04575

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 S 0.0 -0.5 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 O -0.4999 0.366 0.0 0
M  V30 13 O 0.4999 -1.366 0.0 0
M  V30 14 O -0.866 -0.9999 0.0 0
M  V30 15 C 4.3301 -2.9999 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 Cl 3.4641 -3.4999 0.0 0
M  V30 18 C 5.1961 -3.4999 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0
M  V30 21 Cl 6.9282 -1.4999 0.0 0
M  V30 22 Cl 6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 7 10
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@Q`BZMXDQpHEDAbBqEXcHhhdheHYXldrR\pPTRpPE@@@ !B_`BH?M_|bKu~@Gx@_c~H@m_|upJUKu|VbKu~@M^}bOsW?M_|u{wWo]\B

>  <Molecule Name>
BTM04576

>  <Molecule Name 2>
BTM04576

>  <InChI>
InChI=1S/C12H5Cl5O4S/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(11(17)2-5)21-22(18,19)20/h1-4H,(H,18,19,20)

>  <InChiKey>
IGPSDGBYNSEZFP-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)Cl)OS(O)(=O)=O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H5Cl5O4S

>  <Major_Isotope_Mass>
419.835118

>  <ALogP>
6.0102

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04576

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.2583 3.9999 0.0 0
M  V30 2 C 10.3923 4.4999 0.0 0
M  V30 3 C 10.3923 5.4999 0.0 0
M  V30 4 C 9.5262 3.9999 0.0 0
M  V30 5 O 11.2583 5.9999 0.0 0
M  V30 6 C 9.5262 5.9999 0.0 0
M  V30 7 C 8.6602 4.4999 0.0 0
M  V30 8 Cl 9.5262 6.9999 0.0 0
M  V30 9 C 8.6602 5.4999 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.9282 4.4999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 Cl 6.9282 5.4999 0.0 0
M  V30 14 C 6.0621 4.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 S 6.9282 1.4999 0.0 0
M  V30 18 Cl 5.1961 2.5 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahRNio`\RPHcbHLb@`bJHrJJKQFJKIKJIQSYIQRq`QsrBBHHBjjYjijX@@@ !B_c?WoXa}u?q~Owx?u{vH_Xb}_c~H@m^}bGvH_Xc|bOrHoXb}bOrHoWx@b@KW?Hc|_`BHoWx@bOrH@hb}bKu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04577

>  <Molecule Name 2>
BTM04577

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-6-12(24)17(5-10(11)9-3-13(25)20(33)14(26)4-9)37-8-16(21(34)28-7-19(31)32)29-18(30)2-1-15(27)22(35)36/h3-6,15-16,33H,1-2,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
HNKLEKVLZFLNBI-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
2.9214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04577

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 7.4999 0.0 0
M  V30 2 C 7.7942 6.9999 0.0 0
M  V30 3 C 6.9282 7.4999 0.0 0
M  V30 4 C 7.7942 5.9999 0.0 0
M  V30 5 O 6.9282 8.4999 0.0 0
M  V30 6 C 6.0621 6.9999 0.0 0
M  V30 7 C 6.9282 5.4999 0.0 0
M  V30 8 Cl 5.1961 7.5 0.0 0
M  V30 9 C 6.0621 5.9999 0.0 0
M  V30 10 C 6.9282 4.4999 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 C 7.7942 3.9999 0.0 0
M  V30 13 Cl 5.1961 4.5 0.0 0
M  V30 14 C 6.0621 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 Cl 8.6602 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahRNio`\RPHcbHLb@hbHHrJJKQFJKIYJIQSYIQRq`QsrBBHHBjjYjijX@@@ !Bu?q~@M^}bOsW@m\B_`CWo]]}upI~Owx@u{wWoWx?_c?W_]\BuwwW?Gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}_|

>  <Molecule Name>
BTM04578

>  <Molecule Name 2>
BTM04578

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-6-17(12(24)5-10(11)9-3-13(25)20(33)14(26)4-9)37-8-16(21(34)28-7-19(31)32)29-18(30)2-1-15(27)22(35)36/h3-6,15-16,33H,1-2,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
IQAFCOWMRBYVLG-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
2.9214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04578

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 16.8874 4.4999 0.0 0
M  V30 2 C 15.5884 3.7499 0.0 0
M  V30 3 C 15.5884 2.2499 0.0 0
M  V30 4 C 14.2894 4.4999 0.0 0
M  V30 5 O 16.8874 1.4999 0.0 0
M  V30 6 C 14.2894 1.4999 0.0 0
M  V30 7 C 12.9903 3.7499 0.0 0
M  V30 8 Cl 14.2894 0.0 0.0 0
M  V30 9 C 12.9903 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 10.3923 3.7499 0.0 0
M  V30 12 C 11.6913 5.9999 0.0 0
M  V30 13 S 10.3923 2.25 0.0 0
M  V30 14 C 9.0932 4.5 0.0 0
M  V30 15 C 10.3923 6.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 9.0932 6.0 0.0 0
M  V30 18 Cl 10.3923 8.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 Cl 7.7942 6.75 0.0 0
M  V30 21 N 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 11.6913 0.0 0.0 0
M  V30 25 N 10.3923 -2.2499 0.0 0
M  V30 26 O 6.4951 1.4999 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0
M  V30 28 C 11.6913 -3.0 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 11.6913 -4.5 0.0 0
M  V30 31 C 2.598 -0.75 0.0 0
M  V30 32 O 12.9903 -5.25 0.0 0
M  V30 33 O 10.3923 -5.25 0.0 0
M  V30 34 N 2.598 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 O 1.299 1.4999 0.0 0
M  V30 37 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@BahRNio`\RPHcbHLBHhcJHrJJKQFJIIIZYQSYIQRq`QpJBBHHHjjYjijX@@@ !Bu{wW@gx?_`CW_]]}upI~Owx?uwvHo]\B_c}~O}^}bKvHo]\B_c?WoWx@upJH@m\B_`CWoWx@upKW@m^}u{u~@Gx?upI~@M^}

>  <Molecule Name>
BTM04579

>  <Molecule Name 2>
BTM04579

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-5-10(9-3-13(25)20(33)14(26)4-9)17(6-12(11)24)37-8-16(21(34)28-7-19(31)32)29-18(30)2-1-15(27)22(35)36/h3-6,15-16,33H,1-2,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
UMWQORYHKSIFQP-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
2.9214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04579

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 8.6602 4.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 9.5262 3.9999 0.0 0
M  V30 13 C 8.6602 5.4999 0.0 0
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 Cl 9.5262 2.9999 0.0 0
M  V30 16 C 10.3923 4.4999 0.0 0
M  V30 17 C 9.5262 5.9999 0.0 0
M  V30 18 N 5.1961 -0.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 10.3923 5.4999 0.0 0
M  V30 21 Cl 9.5262 6.9999 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 O 6.9282 -1.4999 0.0 0
M  V30 24 N 7.7942 0.0 0.0 0
M  V30 25 Cl 11.2583 5.9999 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 7 9
M  V30 38 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejV\NJ@HnhRFio`\RPHc`H\bBh`ZHrJJKQKQJISIJKSEIQRq`PKJBBJB`hiijijX@@@ !B_`BH@m_|bKu~@Gx@b@KW?M\BbKu~@M^}b@JH@m_|u?rHoWx@u{wWoX`BupJH@m_|_`BHoWx@b@JH?Hb}bKu~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04580

>  <Molecule Name 2>
BTM04580

>  <InChI>
InChI=1S/C22H21Cl4N3O7S/c23-11-6-13(25)12(24)5-10(11)9-3-14(26)20(33)17(4-9)37-8-16(21(34)28-7-19(31)32)29-18(30)2-1-15(27)22(35)36/h3-6,15-16,33H,1-2,7-8,27H2,(H,28,34)(H,29,30)(H,31,32)(H,35,36)

>  <InChiKey>
JIIAGYLYJDZSEY-UHFFFAOYSA-N

>  <SMILES>
C=1(C=C(C(=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21Cl4N3O7S

>  <Major_Isotope_Mass>
610.985432

>  <ALogP>
2.9214

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04580

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=C(C(=C(C1)Cl)O)Cl)C=2C(=CC(=C(C2)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C12H5Cl5O/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4,18H

>  <Precursor_InChIKey>
QUUXIRZLTXYDLY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.8783

>  <Dataset Name>
Exposome_Biomarkers_Glucuronides

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 O 5.1961 1.4999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 5.1961 2.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 6.0621 2.9999 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 18 C 6.0621 3.9999 0.0 0
M  V30 19 O 3.4641 2.5 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 6.9282 4.4999 0.0 0
M  V30 22 C 5.1961 4.4999 0.0 0
M  V30 23 O 3.4641 4.5 0.0 0
M  V30 24 O 7.7942 3.9999 0.0 0
M  V30 25 O 6.9282 5.4999 0.0 0
M  V30 26 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@j@ARmxJV}GLDQdTRTrRRbbTLrbhsMX@JjjZjih`@@ !B_dAH@i\B_hA~`I_|R@I~PLb}e?qH@e\}o`CHOWy_epIH@gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM04581

>  <Molecule Name 2>
BTM04581

>  <InChI>
InChI=1S/C15H17ClO10/c16-7-1-2-8(24-5-9(17)18)6(3-7)4-25-15-12(21)10(19)11(20)13(26-15)14(22)23/h1-3,10-13,15,19-21H,4-5H2,(H,17,18)(H,22,23)

>  <InChiKey>
NZVMMAGOHIDFAL-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OCC(O)=O)C=C1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17ClO10

>  <Major_Isotope_Mass>
392.051024

>  <ALogP>
-0.0603

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04581

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OCC(O)=O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

>  <Precursor_InChIKey>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.0189

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 1.4999 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@j@ARM[rV}GLDPdrmkmllvsQfZp@UTuUUSQ@@@ !Bu?q~@M^}u?sW?M^}_`CW?H`B_`CW?M^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM04582

>  <Molecule Name 2>
BTM04582

>  <InChI>
InChI=1S/C15H17ClO10/c16-7-1-2-8(6(3-7)4-17)24-5-9(18)25-15-12(21)10(19)11(20)13(26-15)14(22)23/h1-3,10-13,15,17,19-21H,4-5H2,(H,22,23)

>  <InChiKey>
MSENSUJCTMOTBE-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17ClO10

>  <Major_Isotope_Mass>
392.051024

>  <ALogP>
-0.2178

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04582

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OCC(O)=O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

>  <Precursor_InChIKey>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.0189

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 O 5.1961 1.4999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 S 5.1961 2.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 6.1961 2.4999 0.0 0
M  V30 15 O 4.1961 2.5 0.0 0
M  V30 16 O 5.1961 3.4999 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAq@ARl{pX`bMABSJvjmMQd@EURs@@@ !B_g~w__B}_g}~_?B}m{u~_{]||KvwoWy?u@^KA{]|m{wpoP

>  <Molecule Name>
BTM04583

>  <Molecule Name 2>
BTM04583

>  <InChI>
InChI=1S/C9H9ClO7S/c10-7-1-2-8(16-5-9(11)12)6(3-7)4-17-18(13,14)15/h1-3H,4-5H2,(H,11,12)(H,13,14,15)

>  <InChiKey>
HRFXLTVUWKIHIC-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OCC(O)=O)C=C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9ClO7S

>  <Major_Isotope_Mass>
295.975751

>  <ALogP>
1.5356

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04583

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OCC(O)=O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

>  <Precursor_InChIKey>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.0189

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.0621 1.0 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 O 4.3301 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaR@KBdXLPQBSJvnvmQd@EUMS@@@ !B_w{}|Kvw_wy?_kvwo_A?_gspo[]?_kwpo[]?_kvw_K]?_`

>  <Molecule Name>
BTM04584

>  <Molecule Name 2>
BTM04584

>  <InChI>
InChI=1S/C11H12ClNO5/c12-8-1-2-9(7(3-8)5-14)18-6-10(15)13-4-11(16)17/h1-3,14H,4-6H2,(H,13,15)(H,16,17)

>  <InChiKey>
ZJGHWZOCPRGWTN-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(=C(OCC(=O)NCC(O)=O)C=C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12ClNO5

>  <Major_Isotope_Mass>
273.0404

>  <ALogP>
0.7478

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04584

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(=C(OCC(O)=O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

>  <Precursor_InChIKey>
ZJRUTGDCLVIVRD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
216.0189

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 N 6.4951 1.5 0.0 0
M  V30 4 N 5.1961 -0.7499 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 N 3.8971 1.5 0.0 0
M  V30 8 N 5.1961 3.75 0.0 0
M  V30 9 N 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 4.5 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 O 3.8971 6.0 0.0 0
M  V30 13 C 2.598 3.75 0.0 0
M  V30 14 C 1.299 1.5 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C 2.598 6.75 0.0 0
M  V30 17 O 2.598 2.25 0.0 0
M  V30 18 C 1.299 4.5 0.0 0
M  V30 19 C 2.598 8.25 0.0 0
M  V30 20 C 1.299 6.0 0.0 0
M  V30 21 O 0.0 3.75 0.0 0
M  V30 22 O 3.8971 9.0 0.0 0
M  V30 23 O 1.299 9.0 0.0 0
M  V30 24 O 0.0 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fashr@DXYpV`ejwhHcHhdhleEDhYeEQd\p@UUUUTtP@@ !B_`BH?M_|_`A~@M_|bOsW?Hb}u{u~Oxc|u?q~Oxa}_`BH_Wx?bOrH@m^}bKvHoP

>  <Molecule Name>
BTM04585

>  <Molecule Name 2>
BTM04585

>  <InChI>
InChI=1S/C12H18ClN5O6/c1-3(2)14-11-16-10(13)17-12(18-11)15-8-6(21)4(19)5(20)7(24-8)9(22)23/h3-8,19-21H,1-2H3,(H,22,23)(H2,14,15,16,17,18)

>  <InChiKey>
DVCFRDRKHIJEMW-UHFFFAOYSA-N

>  <SMILES>
CC(C)NC1=NC(Cl)=NC(NC2OC(C(O)C(O)C2O)C(O)=O)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18ClN5O6

>  <Major_Isotope_Mass>
363.094561

>  <ALogP>
-1.7689

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04585

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NC1=NC(Cl)=NC(N)=N1

>  <Precursor_InChI>
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

>  <Precursor_InChIKey>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.0624

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 C 10.3923 4.4999 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foDr@LDDkQo[]FZ{o@DYHhdeEDeMieLbhiYqUAAQTtuUSTp@@ !BupJH@m]}_`BHo]\BupJH@gx?_`CWoWx@bKwWoXb}_c}~Ox`B_c?WoXb}bKvHoX`Bb@I~Owx@bKu~Ox`B

>  <Molecule Name>
BTM04586

>  <Molecule Name 2>
BTM04586

>  <InChI>
InChI=1S/C16H26N8O6S/c1-7(2)20-15-22-14(18)23-16(24-15)31-6-9(12(28)19-5-11(26)27)21-10(25)4-3-8(17)13(29)30/h7-9H,3-6,17H2,1-2H3,(H,19,28)(H,21,25)(H,26,27)(H,29,30)(H3,18,20,22,23,24)

>  <InChiKey>
LIYASJHJPHWCHL-UHFFFAOYSA-N

>  <SMILES>
CC(C)NC1=NC(=NC(N)=N1)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H26N8O6S

>  <Major_Isotope_Mass>
458.169602

>  <ALogP>
-3.0473

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04586

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)NC1=NC(Cl)=NC(N)=N1

>  <Precursor_InChI>
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

>  <Precursor_InChIKey>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.0624

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 Cl 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 9
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@IJM{IZmAD\bLbbbTTZbTTrbXHJXBHZjjih`@@ !B_e?HoU\}_m}H@g{_rKuWOWy@rKuH@kx@rCuH?Gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM04587

>  <Molecule Name 2>
BTM04587

>  <InChI>
InChI=1S/C13H12Cl2O8/c14-4-2-1-3-5(15)6(4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,16-18H,(H,19,20)

>  <InChiKey>
AFKCOLRJJOIJPB-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C2=C(Cl)C=CC=C2Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O8

>  <Major_Isotope_Mass>
365.990923

>  <ALogP>
1.0977

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04587

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRUDNSFOFOQZDA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=C(Cl)C=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

>  <Precursor_InChIKey>
MRUDNSFOFOQZDA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 Cl 7.7942 -2.2499 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~LPEfwBHzHrJJIQQiQa`HajX@@ !B_c~H_]^}_c~H?Gx?bKwWoWx@bKvH@hb}_c~H@`

>  <Molecule Name>
BTM04588

>  <Molecule Name 2>
BTM04588

>  <InChI>
InChI=1S/C9H7Cl2NO3/c10-5-2-1-3-6(11)8(5)9(15)12-4-7(13)14/h1-3H,4H2,(H,12,15)(H,13,14)

>  <InChiKey>
JOYVQYKLHMBFRW-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(Cl)C=CC=C1Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO3

>  <Major_Isotope_Mass>
246.980298

>  <ALogP>
2.0633

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04588

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRUDNSFOFOQZDA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=C(Cl)C=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

>  <Precursor_InChIKey>
MRUDNSFOFOQZDA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 C 5.1961 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 9.5262 2.9999 0.0 0
M  V30 23 C 10.3923 4.4999 0.0 0
M  V30 24 C 4.3301 6.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXQFH@LBAEMCOKgDmco`P@cIEDdhhdidieEeUEKNEJBBbijZjjZf@@@ !Bu?rH?M]}_`BHo]_|u?rH?Gx?_`CWoWx@bKwWoXb}_c~H@gx?b@I~O}^}bKu~@Hb}bKvH@h`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04589

>  <Molecule Name 2>
BTM04589

>  <InChI>
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)

>  <InChiKey>
WDLCRTLULMGVMR-UHFFFAOYSA-N

>  <SMILES>
C1(=NC(=NC(=N1)NC(C)C)NCC)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H30N8O6S

>  <Major_Isotope_Mass>
486.200902

>  <ALogP>
-1.4908

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04589

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MXWJVTOOROXGIU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=NC(=NC(=N1)NC(C)C)NCC

>  <Precursor_InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

>  <Precursor_InChIKey>
MXWJVTOOROXGIU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
215.0937

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 N 12.9903 6.7499 0.0 0 CHG=1
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 O 14.2894 5.9999 0.0 0
M  V30 15 O 12.9903 8.2499 0.0 0 CHG=-1
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoHIBEZbns`iGL}pQA@aTn{HhhdleEDhYldhiXpTDDUSSMUMS@@@ !B@G{|upJHo]\@_`A~OwxBbKwW@Gx?_`KW@h`Bu{wW@Gz}upKWOwxBu{wWo]\?_c}~@m^}bKwW@m\?_`

>  <Molecule Name>
BTM04590

>  <Molecule Name 2>
BTM04590

>  <InChI>
InChI=1S/C16H19ClN4O8S/c17-9-2-1-8(21(28)29)5-12(9)30-7-11(15(25)19-6-14(23)24)20-13(22)4-3-10(18)16(26)27/h1-2,5,10-11H,3-4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
KMJGMJMLFDEFGP-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(Cl)C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClN4O8S

>  <Major_Isotope_Mass>
462.061212

>  <ALogP>
0.3958

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04590

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(Cl)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

>  <Precursor_InChIKey>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.954

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 N 10.3923 8.2499 0.0 0 CHG=1
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 11.6913 8.9999 0.0 0
M  V30 13 O 9.0932 9.0 0.0 0 CHG=-1
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoHIBIVboQ`iGL}pQA@bTf{HhhddmEBhildhiXpTDDTuSMUMS@@@ !B_`CW?Hc|uwu~@Gx@upJH@hc|uwu~@Hb}upI~O}]}bKwW_Wx?u?q~O}]}uwwW@m\B_c}~@M]}_c?W?@

>  <Molecule Name>
BTM04591

>  <Molecule Name 2>
BTM04591

>  <InChI>
InChI=1S/C16H19ClN4O8S/c17-9-5-8(21(28)29)1-3-12(9)30-7-11(15(25)19-6-14(23)24)20-13(22)4-2-10(18)16(26)27/h1,3,5,10-11H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
OZBMWBFIPDPGSP-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(C(Cl)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClN4O8S

>  <Major_Isotope_Mass>
462.061212

>  <ALogP>
0.3958

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04591

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(Cl)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

>  <Precursor_InChIKey>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.954

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 Cl 10.3923 8.25 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 N 12.9903 3.7499 0.0 0 CHG=1
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 O 12.9903 2.2499 0.0 0
M  V30 14 O 14.2894 4.4999 0.0 0 CHG=-1
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHKBENSluhyfn{pQEHc`Pj[]dTRbaRTTJbfrRbecASUUTuSMUMSH@@ !B?M\@_kwW@m\?_`KW@Gz}upJH?M\@_kwW@GxBb@KW@Gz}upA~@m\Bb@KW@Gx@_`JH@h`Bu{vH@GxBupJH

>  <Molecule Name>
BTM04592

>  <Molecule Name 2>
BTM04592

>  <InChI>
InChI=1S/C16H20Cl2N4O8S/c17-7-3-11(22(29)30)12(4-8(7)18)31-6-10(15(26)20-5-14(24)25)21-13(23)2-1-9(19)16(27)28/h3-4,7,9-10,12H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
MDQSFCAUNOOEMU-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C=1C(C=C(Cl)C(Cl)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl2N4O8S

>  <Major_Isotope_Mass>
498.03789

>  <ALogP>
-0.505

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04592

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(Cl)C(Cl)=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

>  <Precursor_InChIKey>
NTBYINQTYWZXLH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
190.954

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 O 4.3301 1.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 5.1961 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 3.4641 -3.5 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O 0.0 -1.4999 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C -0.866 -2.0 0.0 0
M  V30 23 O -0.866 0.9999 0.0 0
M  V30 24 C -1.732 -0.5 0.0 0
M  V30 25 C -0.866 -3.0 0.0 0
M  V30 26 C -1.732 -1.5 0.0 0
M  V30 27 O -2.598 0.0 0.0 0
M  V30 28 O 0.0 -3.5 0.0 0
M  V30 29 O -1.732 -3.5 0.0 0
M  V30 30 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 14 17
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fg`J@BX}ej}gnBHrISQQQQQYDqJJYQVCv]MPTQQUUUMD@@ !BMswW_Gx@Msu~O}]|bKtwOS\}_`A~opc|_k?W_M]|MsvHoS\}?g?W@c^}_`Bw_Wx?upHw@`b}M{twoP

>  <Molecule Name>
BTM04593

>  <Molecule Name 2>
BTM04593

>  <InChI>
InChI=1S/C20H28ClNO8/c1-4-12-7-5-6-10(2)14(12)22(13(23)8-21)11(3)9-29-20-17(26)15(24)16(25)18(30-20)19(27)28/h5-7,11,15-18,20,24-26H,4,8-9H2,1-3H3,(H,27,28)

>  <InChiKey>
NGLAXUTWCMXXAP-UHFFFAOYSA-N

>  <SMILES>
CCC1=CC=CC(C)=C1N(C(C)COC2OC(C(O)=O)C(C(C2O)O)O)C(CCl)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28ClNO8

>  <Major_Isotope_Mass>
445.150345

>  <ALogP>
0.1314

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04593

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1=CC=CC(C)=C1N(C(C)CO)C(CCl)=O

>  <Precursor_InChI>
InChI=1S/C14H20ClNO2/c1-4-12-7-5-6-10(2)14(12)16(11(3)9-17)13(18)8-15/h5-7,11,17H,4,8-9H2,1-3H3

>  <Precursor_InChIKey>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1182

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 O 4.3301 1.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 4.3301 -2.9999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 2.598 -3.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 3.4641 -3.5 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 S 0.0 -0.5 0.0 0
M  V30 20 O -0.4999 0.366 0.0 0
M  V30 21 O 0.4999 -1.366 0.0 0
M  V30 22 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 7 5 CFG=3
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 14 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmaQ@BX}dmPQBPcHeMEEEEEdSIXMMPTQQRqAe@@ !Bb@I~@M\Bb@I~@Hb}upJH?Gx?b@I~@M^}_`BHoXb}bOsW@gx?eR}_Ehb}

>  <Molecule Name>
BTM04594

>  <Molecule Name 2>
BTM04594

>  <InChI>
InChI=1S/C14H20ClNO5S/c1-4-12-7-5-6-10(2)14(12)16(13(17)8-15)11(3)9-21-22(18,19)20/h5-7,11H,4,8-9H2,1-3H3,(H,18,19,20)

>  <InChiKey>
FJLWQVOSZJWRJB-UHFFFAOYSA-N

>  <SMILES>
CCC1=CC=CC(C)=C1N(C(C)COS(O)(=O)=O)C(CCl)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20ClNO5S

>  <Major_Isotope_Mass>
349.075071

>  <ALogP>
1.7273

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04594

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1=CC=CC(C)=C1N(C(C)CO)C(CCl)=O

>  <Precursor_InChI>
InChI=1S/C14H20ClNO2/c1-4-12-7-5-6-10(2)14(12)16(11(3)9-17)13(18)8-15/h5-7,11,17H,4,8-9H2,1-3H3

>  <Precursor_InChIKey>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1182

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 9.5262 -2.0 0.0 0
M  V30 16 C 11.2583 -1.9999 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 11.2583 1.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 C 8.6602 -1.5 0.0 0
M  V30 24 C 11.2583 -2.9999 0.0 0
M  V30 25 C 12.1243 -1.4999 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 7.7942 3.0 0.0 0
M  V30 29 C 10.3923 -3.5 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 2.5 0.0 0
M  V30 33 O 7.7942 4.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 2 16 24
M  V30 24 1 16 25
M  V30 25 1 17 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZRAH@FNKHZCDio`\RP@cIDeEMDhhhieEDTeUCKNcjijjXJZHjbfi`@@ !B?H`?_`A~o]\BupJHOwxBupA~oXb}upA~o]_|bOsW?H`?_`KWOwxBupA~oX`@_kwWoXb}u{wW?M\BbC}~Ow{|u{vHo]_|us}~

>  <Molecule Name>
BTM04595

>  <Molecule Name 2>
BTM04595

>  <InChI>
InChI=1S/C24H36N4O8S/c1-4-16-7-5-6-14(2)22(16)28(15(3)11-29)20(31)13-37-12-18(23(34)26-10-21(32)33)27-19(30)9-8-17(25)24(35)36/h5-7,15,17-18,29H,4,8-13,25H2,1-3H3,(H,26,34)(H,27,30)(H,32,33)(H,35,36)

>  <InChiKey>
FCVQBDCIQOADBG-UHFFFAOYSA-N

>  <SMILES>
CCC1=CC=CC(C)=C1N(C(C)CO)C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H36N4O8S

>  <Major_Isotope_Mass>
540.225385

>  <ALogP>
-1.6343

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04595

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1=CC=CC(C)=C1N(C(C)CO)C(CCl)=O

>  <Precursor_InChI>
InChI=1S/C14H20ClNO2/c1-4-12-7-5-6-10(2)14(12)16(11(3)9-17)13(18)8-15/h5-7,11,17H,4,8-9H2,1-3H3

>  <Precursor_InChIKey>
RNRZTRIOAPZEME-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1182

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 3.4641 -3.4999 0.0 0
M  V30 12 O 1.732 -3.5 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 Cl 0.866 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 O 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 C 4.3301 3.0 0.0 0
M  V30 22 O 2.598 3.0 0.0 0
M  V30 23 O 6.9282 2.5 0.0 0
M  V30 24 O 6.0621 4.0 0.0 0
M  V30 25 O 4.3301 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 8 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@i@FBUitZmzLDQZHrJJJJJHfYQSJKdde`JHZjjjZH@@ !Bb@IHoWx@b@I~wu_|b@IHoWx@usuHo]\}b@K~ou\Bu{u~`C]}_m}W@m\BbKwWo]^}

>  <Molecule Name>
BTM04596

>  <Molecule Name 2>
BTM04596

>  <InChI>
InChI=1S/C13H12Cl2O10/c14-2-1-3(5(15)4(6(2)16)11(20)21)24-13-9(19)7(17)8(18)10(25-13)12(22)23/h1,7-10,13,16-19H,(H,20,21)(H,22,23)

>  <InChiKey>
KGCAMWNPSWNETM-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O10

>  <Major_Isotope_Mass>
397.980752

>  <ALogP>
0.4355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04596

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

>  <Precursor_InChIKey>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
221.9486

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.4999 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.4999 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 0.866 -3.0 0.0 0
M  V30 14 Cl 2.598 -3.0 0.0 0
M  V30 15 O 1.732 -3.5 0.0 0
M  V30 16 C 0.0 -3.5 0.0 0
M  V30 17 C 1.732 -4.5 0.0 0
M  V30 18 O -0.866 -3.0 0.0 0
M  V30 19 C 0.0 -4.5 0.0 0
M  V30 20 C 2.598 -4.9999 0.0 0
M  V30 21 C 0.866 -5.0 0.0 0
M  V30 22 O -0.866 -5.0 0.0 0
M  V30 23 O 3.4641 -4.4999 0.0 0
M  V30 24 O 2.598 -5.9999 0.0 0
M  V30 25 O 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 8 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@i@FBUitZmzLDQZHrJJJJJEFYQSJKdde`JHZjjjZH@@ !BR@KHoWz@R@I~Wy_|R@KHoWz@rKuWOT`BR@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM04597

>  <Molecule Name 2>
BTM04597

>  <InChI>
InChI=1S/C13H12Cl2O10/c14-2-1-3(16)5(15)4(11(20)21)9(2)24-13-8(19)6(17)7(18)10(25-13)12(22)23/h1,6-8,10,13,16-19H,(H,20,21)(H,22,23)

>  <InChiKey>
CDTLTMOGJDSMRZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Cl)OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O10

>  <Major_Isotope_Mass>
397.980752

>  <ALogP>
0.4355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04597

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

>  <Precursor_InChIKey>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
221.9486

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 3.4641 2.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 Cl 5.1961 -0.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 8 10
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@i@FBUitZmzLDPZHrJJJJJWZIQSJKdde`JHZjjjZH@@ !B_`BH@m_|_`BH_]^}_`BH?M_|b@I~Owx@bGwp@g{_bKwW__A}b@I~wwx?_`BHoXb}

>  <Molecule Name>
BTM04598

>  <Molecule Name 2>
BTM04598

>  <InChI>
InChI=1S/C13H12Cl2O10/c14-2-1-3(16)5(15)4(6(2)17)12(23)25-13-9(20)7(18)8(19)10(24-13)11(21)22/h1,7-10,13,16-20H,(H,21,22)

>  <InChiKey>
ZYNNTKFBRLPLNG-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Cl)O)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O10

>  <Major_Isotope_Mass>
397.980752

>  <ALogP>
0.4355

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04598

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

>  <Precursor_InChIKey>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
221.9486

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 O 5.1961 -1.4999 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 Cl 6.9282 -0.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqaQ@MLDkpPQAhcHhhhhi]eNR`JHZi`@@ !Bu?q~@M]}upJH?Gx?u?q~@M^}_`BHo]_|bOrHoWx?bOp

>  <Molecule Name>
BTM04599

>  <Molecule Name 2>
BTM04599

>  <InChI>
InChI=1S/C9H7Cl2NO5/c10-3-1-4(13)7(11)6(8(3)16)9(17)12-2-5(14)15/h1,13,16H,2H2,(H,12,17)(H,14,15)

>  <InChiKey>
KXZCSWYOTJHSHB-UHFFFAOYSA-N

>  <SMILES>
C1=C(C(=C(C(=C1Cl)O)C(=O)NCC(O)=O)Cl)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO5

>  <Major_Isotope_Mass>
278.970128

>  <ALogP>
1.4011

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04599

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

>  <Precursor_InChIKey>
TYIRNSZWLDSWDM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
221.9486

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 Cl 0.866 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 3.4641 -3.4999 0.0 0
M  V30 12 N 1.732 -3.5 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 5.1961 2.5 0.0 0
M  V30 17 O 2.598 0.9999 0.0 0
M  V30 18 C 3.4641 2.5 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 C 4.3301 3.0 0.0 0
M  V30 21 O 2.598 3.0 0.0 0
M  V30 22 O 6.9282 2.5 0.0 0
M  V30 23 O 6.0621 4.0 0.0 0
M  V30 24 O 4.3301 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 8 10
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`I@MLUXIZmzBHEDYEEEEEExeELhnRcf@hbZjjfb@@ !BUsuW@gy_Usu~PLb}UsvW@gy_R@JW?D`Bo`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM04600

>  <Molecule Name 2>
BTM04600

>  <InChI>
InChI=1S/C13H13Cl2NO8/c14-3-1-2-4(6(15)5(3)11(16)20)23-13-9(19)7(17)8(18)10(24-13)12(21)22/h1-2,7-10,13,17-19H,(H2,16,20)(H,21,22)

>  <InChiKey>
FTNPFGVYHXCMEG-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C(=C1Cl)C(=N)O)Cl)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13Cl2NO8

>  <Major_Isotope_Mass>
381.001822

>  <ALogP>
0.8611

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04600

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCSKGUMNEYMMBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C(=C1Cl)C(=N)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H5Cl2NO2/c8-3-1-2-4(11)6(9)5(3)7(10)12/h1-2,11H,(H2,10,12)

>  <Precursor_InChIKey>
WCSKGUMNEYMMBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.9697

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 O 6.4951 4.5 0.0 0
M  V30 11 N 7.7942 2.25 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 O 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHI@ENSnQhyfn{pQG@cHhheELcheEMdeEKFB`HbZjfZjZf@@@ !Bu?sWoWx@u?q~O}\Buwu~@M^}bKwW@m_|uwwW@gx?uwvHo]]}_c?W@gx?uwwW_]\BupI~Owx@uwu~O}\B

>  <Molecule Name>
BTM04601

>  <Molecule Name 2>
BTM04601

>  <InChI>
InChI=1S/C17H21ClN4O8S/c18-7-1-3-10(23)14(13(7)15(20)27)31-6-9(16(28)21-5-12(25)26)22-11(24)4-2-8(19)17(29)30/h1,3,8-9,23H,2,4-6,19H2,(H2,20,27)(H,21,28)(H,22,24)(H,25,26)(H,29,30)

>  <InChiKey>
REEUSBSWIDHLIO-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C(C(=C1Cl)C(=N)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H21ClN4O8S

>  <Major_Isotope_Mass>
476.076862

>  <ALogP>
-0.8183

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04601

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WCSKGUMNEYMMBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C(C(=C1Cl)C(=N)O)Cl)O

>  <Precursor_InChI>
InChI=1S/C7H5Cl2NO2/c8-3-1-2-4(11)6(9)5(3)7(10)12/h1-2,11H,(H2,10,12)

>  <Precursor_InChIKey>
WCSKGUMNEYMMBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.9697

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 1.299 1.5 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 O 7.7942 -2.25 0.0 0
M  V30 16 C 6.4951 -4.5 0.0 0
M  V30 17 C 5.1961 -5.25 0.0 0
M  V30 18 C 9.0932 -3.0 0.0 0
M  V30 19 O 10.3923 -2.25 0.0 0
M  V30 20 C 9.0932 -4.5 0.0 0
M  V30 21 C 11.6913 -3.0 0.0 0
M  V30 22 O 7.7942 -5.25 0.0 0
M  V30 23 C 10.3923 -5.25 0.0 0
M  V30 24 C 12.9903 -2.25 0.0 0
M  V30 25 C 11.6913 -4.5 0.0 0
M  V30 26 O 10.3923 -6.75 0.0 0
M  V30 27 O 12.9903 -0.75 0.0 0
M  V30 28 O 14.2894 -3.0 0.0 0
M  V30 29 O 12.9903 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 8 10
M  V30 30 1 16 17
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPj@LD``SdufoYpAFRRFIQQXqHqJJYQ\exKQkUSTDEUUSPP@@ !BraA@JWx?upKW_Xa}uwu~O}\Bb@I~O}\Buwu~@M]}u?sW@k]}_hCW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM04602

>  <Molecule Name 2>
BTM04602

>  <InChI>
InChI=1S/C16H20N2O10S/c1-6(2)18-14(22)7-4-3-5-8(9(7)17-29(18,25)26)27-16-12(21)10(19)11(20)13(28-16)15(23)24/h3-6,10-13,16-17,19-21H,1-2H3,(H,23,24)

>  <InChiKey>
BRERBWULRFWCCU-UHFFFAOYSA-N

>  <SMILES>
S1(=O)(=O)N(C(C)C)C(=O)C2=C(N1)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O10S

>  <Major_Isotope_Mass>
432.083866

>  <ALogP>
-1.8015

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04602

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WJJLUCLOKVGHGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1(=O)(=O)N(C(C)C)C(=O)C2=C(N1)C(O)=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)7-4-3-5-8(13)9(7)11-17(12,15)16/h3-6,11,13H,1-2H3

>  <Precursor_InChIKey>
WJJLUCLOKVGHGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.0517

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 N 4.3301 1.0 0.0 0
M  V30 4 N 3.4641 -0.4999 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 N 2.598 1.0 0.0 0
M  V30 8 N 3.4641 2.5 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 2.598 3.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 2.598 4.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 1.732 4.5 0.0 0
M  V30 16 O 1.732 1.5 0.0 0
M  V30 17 C 0.866 3.0 0.0 0
M  V30 18 C 1.732 5.5 0.0 0
M  V30 19 C 0.866 4.0 0.0 0
M  V30 20 O 0.0 2.5 0.0 0
M  V30 21 O 2.598 6.0 0.0 0
M  V30 22 O 0.866 6.0 0.0 0
M  V30 23 O 0.0 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 6 7
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnchr@DXYpVoYKUhHaIeYue[mfc@i`@jjjjfb@@ !B_`BH@m\B_`A~@M_|bOsW?Hb}u{u~Ox`BupJH_Wx@bGu~Ox`Bb@KWoXb}bKt

>  <Molecule Name>
BTM04603

>  <Molecule Name 2>
BTM04603

>  <InChI>
InChI=1S/C11H16ClN5O6/c1-2-13-10-15-9(12)16-11(17-10)14-7-5(20)3(18)4(19)6(23-7)8(21)22/h3-7,18-20H,2H2,1H3,(H,21,22)(H2,13,14,15,16,17)

>  <InChiKey>
LCSXZEDESWUMNJ-UHFFFAOYSA-N

>  <SMILES>
CCNC1=NC(NC2OC(C(O)C(O)C2O)C(O)=O)=NC(Cl)=N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H16ClN5O6

>  <Major_Isotope_Mass>
349.078911

>  <ALogP>
-1.4684

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04603

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVENSCMCQBJAKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCNC1=NC(N)=NC(Cl)=N1

>  <Precursor_InChI>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

>  <Precursor_InChIKey>
IVENSCMCQBJAKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.0468

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoDr@LDDkQoK]D\sw@DYHhdeEDeMieeeEKNJhHJJffjijX@@ !BupJH@m]}_`BHo]_|upJH?Gx?_`CWoWx@bKwWoXb}_c}~Ox`B_c?WoXb}bKvH?Hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04604

>  <Molecule Name 2>
BTM04604

>  <InChI>
InChI=1S/C15H24N8O6S/c1-2-18-14-21-13(17)22-15(23-14)30-6-8(11(27)19-5-10(25)26)20-9(24)4-3-7(16)12(28)29/h7-8H,2-6,16H2,1H3,(H,19,27)(H,20,24)(H,25,26)(H,28,29)(H3,17,18,21,22,23)

>  <InChiKey>
QZYIQBDPEINWDX-UHFFFAOYSA-N

>  <SMILES>
CCNC1=NC(N)=NC(=N1)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24N8O6S

>  <Major_Isotope_Mass>
444.153951

>  <ALogP>
-2.7468

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04604

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IVENSCMCQBJAKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCNC1=NC(N)=NC(Cl)=N1

>  <Precursor_InChI>
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

>  <Precursor_InChIKey>
IVENSCMCQBJAKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
173.0468

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 1.0 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 Cl 3.4641 -1.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 9
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAI@BZLzMV}FBHUDYEEDeBhUDhieDpRRpPQSUUUMD@@ !BrKuH@gy__dAHoTb}e?q~Wt`BrKu~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}UpIH@lc|

>  <Molecule Name>
BTM04605

>  <Molecule Name 2>
BTM04605

>  <InChI>
InChI=1S/C14H14Cl2O9/c1-23-10-5(16)3-2-4(15)6(10)13(22)25-14-9(19)7(17)8(18)11(24-14)12(20)21/h2-3,7-9,11,14,17-19H,1H3,(H,20,21)

>  <InChiKey>
CPXLIHXFFVXPMC-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(Cl)C=CC1Cl)OC)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O9

>  <Major_Isotope_Mass>
396.001487

>  <ALogP>
1.0813

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04605

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(Cl)C=CC1Cl)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

>  <Precursor_InChIKey>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 Cl 5.1961 -1.5 0.0 0
M  V30 12 O 3.4641 -1.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`Q@CDuxHHaTQdTTRTJaRcAPPQSTp@@ !Bu?sWoWx@_c?W@m_|bGu~@M]}u?q~O}\BuwwW@gx@uwt

>  <Molecule Name>
BTM04606

>  <Molecule Name 2>
BTM04606

>  <InChI>
InChI=1S/C10H9Cl2NO4/c1-17-9-6(12)3-2-5(11)8(9)10(16)13-4-7(14)15/h2-3H,4H2,1H3,(H,13,16)(H,14,15)

>  <InChiKey>
YYKQUHFNIPMNDE-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(Cl)C=CC1Cl)OC)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9Cl2NO4

>  <Major_Isotope_Mass>
276.990863

>  <ALogP>
2.0469

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04606

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(Cl)C=CC1Cl)OC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)

>  <Precursor_InChIKey>
IWEDIXLBFLAXBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9693

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 Cl 5.1961 -0.5 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 7 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@I@NBM{IZmADZbLbbbTQRfTTrbYHJXHFJjjih`@@ !BepI~PE\}R@IW@e_|_dCHoU\}R@JW@kx@rCuH@gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM04607

>  <Molecule Name 2>
BTM04607

>  <InChI>
InChI=1S/C13H12Cl2O8/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,16-18H,(H,19,20)

>  <InChiKey>
MATHIXWNNUVJBC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(Cl)=CC=C2Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O8

>  <Major_Isotope_Mass>
365.990923

>  <ALogP>
1.0977

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04607

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVTQYSFCFOGITD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(Cl)=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

>  <Precursor_InChIKey>
QVTQYSFCFOGITD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.2499 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 7.7942 -0.7499 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 5.1961 -2.25 0.0 0
M  V30 9 N 3.8971 0.0 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 Cl 10.3923 -0.7499 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~LPAzwBHvHrJJIQEKQi``XjX@@ !Bu?q~@M]}bOsW?M_|_`BHo]]}bOsW?Hb}_c~H?@

>  <Molecule Name>
BTM04608

>  <Molecule Name 2>
BTM04608

>  <InChI>
InChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)

>  <InChiKey>
HKUAUZSWGMQPOK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(Cl)=CC=C1Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO3

>  <Major_Isotope_Mass>
246.980298

>  <ALogP>
2.0633

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04608

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVTQYSFCFOGITD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(Cl)=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

>  <Precursor_InChIKey>
QVTQYSFCFOGITD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
189.9588

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 0.866 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 3.4641 -3.4999 0.0 0
M  V30 12 O 1.732 -3.5 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 C 0.0 -1.5 0.0 0
M  V30 15 Cl 0.866 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 C 5.1961 2.5 0.0 0
M  V30 19 O 2.598 0.9999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 6.0621 3.0 0.0 0
M  V30 22 C 4.3301 3.0 0.0 0
M  V30 23 O 2.598 3.0 0.0 0
M  V30 24 O 6.9282 2.5 0.0 0
M  V30 25 O 6.0621 4.0 0.0 0
M  V30 26 O 4.3301 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@i@FBUkrV}GLDPzHrJJJJJKHpjJYQ\eflAQCUUUTtP@@ !B_dBW@d`B_hAWO\b}_hBW?D`B_e~W?D`BUsu~PKx@rCuH?Gy_bOq~PL`}RCuW?Dc|r@H

>  <Molecule Name>
BTM04609

>  <Molecule Name 2>
BTM04609

>  <InChI>
InChI=1S/C14H14Cl2O10/c1-24-10-3(15)2-4(6(16)5(10)12(20)21)25-14-9(19)7(17)8(18)11(26-14)13(22)23/h2,7-9,11,14,17-19H,1H3,(H,20,21)(H,22,23)

>  <InChiKey>
GJUDHXSVGQVTBG-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=C(C1C(O)=O)OC)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O10

>  <Major_Isotope_Mass>
411.996402

>  <ALogP>
0.6865

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04609

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=C(C1C(O)=O)OC)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 3.4641 2.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 4.3301 -1.9999 0.0 0
M  V30 14 Cl 5.1961 -0.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 8 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@i@FBUkrV}GLDQZHrJJJJJEXqJJYQ\eflAQCUUUTtP@@ !Bb@I~@Ha}bOsW?Gx?b@I~@Ha}u{u~@H`BbOsW?K^}_hCW@hc|m?sW_Wz@_`A~O}\Bu?p

>  <Molecule Name>
BTM04610

>  <Molecule Name 2>
BTM04610

>  <InChI>
InChI=1S/C14H14Cl2O10/c1-24-10-3(15)2-4(17)6(16)5(10)13(23)26-14-9(20)7(18)8(19)11(25-14)12(21)22/h2,7-9,11,14,17-20H,1H3,(H,21,22)

>  <InChiKey>
OYLTYQDFXXTHTQ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=C(C1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O)OC)Cl)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O10

>  <Major_Isotope_Mass>
411.996402

>  <ALogP>
0.6865

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04610

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=C(C1C(O)=O)OC)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 5.1961 2.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 O 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 Cl 6.9282 -0.4999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaQ@MLDhLPQEhcHhhhhhUbirTAQCUS@@@ !Buwu~O}\BuwvH_Wx@u{u~O}\B_c~H@m]}uwvH_X`B_`BHoP

>  <Molecule Name>
BTM04611

>  <Molecule Name 2>
BTM04611

>  <InChI>
InChI=1S/C10H9Cl2NO5/c1-18-9-4(11)2-5(14)8(12)7(9)10(17)13-3-6(15)16/h2,14H,3H2,1H3,(H,13,17)(H,15,16)

>  <InChiKey>
ZRQRMQKLWYFDOI-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=CC(=C(C1C(=O)NCC(O)=O)OC)Cl)O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9Cl2NO5

>  <Major_Isotope_Mass>
292.985778

>  <ALogP>
1.6521

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04611

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=C(C1C(O)=O)OC)Cl)O)Cl

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)

>  <Precursor_InChIKey>
XYHBJALHMANCCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 O 8.6602 4.4999 0.0 0
M  V30 12 N 6.9282 4.4999 0.0 0
M  V30 13 O 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgXJ@LDEkpuF\EoU{@DYHhdeEDeKMdeEKNZijjYfZjZf`@@ !Bb@KW@ha}_`CWoX`Bb@KW@gx?bKu~@Gx@u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04612

>  <Molecule Name 2>
BTM04612

>  <InChI>
InChI=1S/C13H18N6O8S/c14-5(10(24)25)1-2-7(20)16-6(9(23)15-3-8(21)22)4-28-13-18-11(26)17-12(27)19-13/h5-6H,1-4,14H2,(H,15,23)(H,16,20)(H,21,22)(H,24,25)(H2,17,18,19,26,27)

>  <InChiKey>
PMRWRDKMALMKJF-UHFFFAOYSA-N

>  <SMILES>
C=1(NC(=O)NC(=O)N1)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N6O8S

>  <Major_Isotope_Mass>
418.090683

>  <ALogP>
-2.6917

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04612

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDHNHFNGJCKAIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1NC(=O)NC(=O)N1

>  <Precursor_InChI>
InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)

>  <Precursor_InChIKey>
YDHNHFNGJCKAIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
146.9835

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 N 1.732 -1.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 N 2.598 -3.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 6 7
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmhr@DXYpRkQSdhHaIeY~V[YhqpX@JjjjZH@@ !B_`BH@m\B_`A~@M\Bb@KW@hb}_c~H@ha}_`BHoWx?b@JH@m^}bKvHoP

>  <Molecule Name>
BTM04613

>  <Molecule Name 2>
BTM04613

>  <InChI>
InChI=1S/C9H12ClN5O6/c10-7-13-8(11)15-9(14-7)12-5-3(18)1(16)2(17)4(21-5)6(19)20/h1-5,16-18H,(H,19,20)(H3,11,12,13,14,15)

>  <InChiKey>
JHQCVYXDENJJDW-UHFFFAOYSA-N

>  <SMILES>
ClC=1N=C(N)N=C(NC2OC(C(O)C(O)C2O)C(O)=O)N1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12ClN5O6

>  <Major_Isotope_Mass>
321.047611

>  <ALogP>
-2.2741

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04613

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVFVNNKYKYZTJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1N=C(N)N=C(N)N1

>  <Precursor_InChI>
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)

>  <Precursor_InChIKey>
FVFVNNKYKYZTJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0155

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgDr@LDDkQoC\EoU{@DYHhdeEDeKMdeEKNJhHJJfZjZf@@@ !Bb@KW@gx@bGwWoX`Bb@KW@gx?bGu~@Hb}u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04614

>  <Molecule Name 2>
BTM04614

>  <InChI>
InChI=1S/C13H20N8O6S/c14-5(10(26)27)1-2-7(22)18-6(9(25)17-3-8(23)24)4-28-13-20-11(15)19-12(16)21-13/h5-6H,1-4,14H2,(H,17,25)(H,18,22)(H,23,24)(H,26,27)(H4,15,16,19,20,21)

>  <InChiKey>
KCQVRUWFSQFYDK-UHFFFAOYSA-N

>  <SMILES>
C=1(N=C(N)N=C(N)N1)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20N8O6S

>  <Major_Isotope_Mass>
416.122651

>  <ALogP>
-3.5525

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04614

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVFVNNKYKYZTJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1N=C(N)N=C(N)N1

>  <Precursor_InChI>
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)

>  <Precursor_InChIKey>
FVFVNNKYKYZTJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0155

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 N -6.1472 -1.809 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 20
M  V30 24 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcQp@Du@`gIZldwKMkvmheQrVkUUUT@QTH@@ !B_g?po[_}mwq~o?]}|Kvw@{]|_k~~_{_}mwvw_Gy?m{vwoQ?j_g}Siq~e

>  <Molecule Name>
BTM04615

>  <Molecule Name 2>
BTM04615

>  <InChI>
InChI=1S/C13H14N2O7/c16-8-9(17)11(12(19)20)22-13(10(8)18)21-5-1-2-6-7(3-5)15-4-14-6/h1-4,8-11,13,16-18H,(H,14,15)(H,19,20)

>  <InChiKey>
DDBZIWJSEGNTDU-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2NC=NC2C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O7

>  <Major_Isotope_Mass>
310.080101

>  <ALogP>
-0.5967

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04615

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KRKSOBREFNTJJY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2NC=NC2C=C1

>  <Precursor_InChI>
InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9)

>  <Precursor_InChIKey>
KRKSOBREFNTJJY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.048

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 Cl 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 N 2.598 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}aq@IBtyNRuADDbDfYu^V[YYstXHBjjjfb@@ !B_e}WO\b}e?q~ww{_rKwHoWy_R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Lc|

>  <Molecule Name>
BTM04616

>  <Molecule Name 2>
BTM04616

>  <InChI>
InChI=1S/C12H13Cl2NO7/c13-3-1-5(15)6(2-4(3)14)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,16-18H,15H2,(H,19,20)

>  <InChiKey>
FIXPKMWNHSPCCJ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(N)C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13Cl2NO7

>  <Major_Isotope_Mass>
353.006907

>  <ALogP>
0.7248

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04616

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C(O)=CC1Cl

>  <Precursor_InChI>
InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2

>  <Precursor_InChIKey>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.9748

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -2.9999 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 3.8971 -2.9999 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 Cl 3.8971 -4.4999 0.0 0
M  V30 6 C 2.598 -2.2499 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 3.8971 1.5 0.0 0
M  V30 10 N 1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.2499 0.0 0
M  V30 14 C -2.598 -0.7499 0.0 0
M  V30 15 O 1.299 -3.0 0.0 0
M  V30 16 C -1.299 -2.9999 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 O -1.299 -4.4999 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 7 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}aq@IBtyNRuADDbDfYuvV[YYstXHBjjjfb@@ !Bb@JHoWx@_c~H?Hc|_`A~@H`BbKu~Ox`BbGu~@Ha}_c~H@hc|u{vHoXb}

>  <Molecule Name>
BTM04617

>  <Molecule Name 2>
BTM04617

>  <InChI>
InChI=1S/C12H13Cl2NO7/c13-3-1-5(6(16)2-4(3)14)15-11-9(19)7(17)8(18)10(22-11)12(20)21/h1-2,7-11,15-19H,(H,20,21)

>  <InChiKey>
QJWABFGVXSGBGZ-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(O)=CC1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13Cl2NO7

>  <Major_Isotope_Mass>
353.006907

>  <ALogP>
1.0291

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04617

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C(O)=CC1Cl

>  <Precursor_InChI>
InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2

>  <Precursor_InChIKey>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.9748

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 Cl 3.4641 2.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknDPIGPbBbDfYuv[hHBi`@@ !BbGu~Oxc|uwvH_Xb}bOrH?Ha}b@I~@Ha}

>  <Molecule Name>
BTM04618

>  <Molecule Name 2>
BTM04618

>  <InChI>
InChI=1S/C8H7Cl2NO2/c1-4(12)11-7-2-5(9)6(10)3-8(7)13/h2-3,13H,1H3,(H,11,12)

>  <InChiKey>
GNDOUSBQTLZPNX-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(NC(=O)C)C(O)=CC1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7Cl2NO2

>  <Major_Isotope_Mass>
218.985384

>  <ALogP>
2.4976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04618

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(N)C(O)=CC1Cl

>  <Precursor_InChI>
InChI=1S/C6H5Cl2NO/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H,9H2

>  <Precursor_InChIKey>
UVIBWGFLURLRHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.9748

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 Cl 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`q@AJmENR`bBQBSL{llvrsc`pPEUUTtP@@ !Bu?q~@M^}b@KW?M_|u{wWo]\B_`CWo]_|_c?W?Gx@u{wWoX`BupKW@`

>  <Molecule Name>
BTM04619

>  <Molecule Name 2>
BTM04619

>  <InChI>
InChI=1S/C12H13Cl2NO6/c13-5-2-1-4(3-6(5)14)15-11-9(18)7(16)8(17)10(21-11)12(19)20/h1-3,7-11,15-18H,(H,19,20)

>  <InChiKey>
ZDJPDKHTMPSMJF-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(Cl)=C(Cl)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13Cl2NO6

>  <Major_Isotope_Mass>
337.011992

>  <ALogP>
1.2965

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04619

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(Cl)=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

>  <Precursor_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.9799

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 Cl 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNHPATH`haIf]v[hHBf@@ !BupI~@M^}b@KW?M_|u{wWo]\B_`CWoP

>  <Molecule Name>
BTM04620

>  <Molecule Name 2>
BTM04620

>  <InChI>
InChI=1S/C8H7Cl2NO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)

>  <InChiKey>
SCYGGCAQZFJGRF-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC(Cl)=C(Cl)C=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H7Cl2NO

>  <Major_Isotope_Mass>
202.990469

>  <ALogP>
2.765

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04620

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC(Cl)=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

>  <Precursor_InChIKey>
SDYWXFYBZPNOFX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.9799

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 O -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -3.8971 0.0 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 1.5 0.0 0
M  V30 20 O -5.1961 -0.7499 0.0 0
M  V30 21 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 6 7
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAr@AJmENR`bDfUoYYmfcGA`@jjjih`@@ !B_`BH?M_|_`A~@M_|b@I~@M_|mwu~`M_|bOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM04621

>  <Molecule Name 2>
BTM04621

>  <InChI>
InChI=1S/C13H15ClO7/c1-5-4-6(14)2-3-7(5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
FOJOHJDNZAGFGW-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO7

>  <Major_Isotope_Mass>
318.050631

>  <ALogP>
0.911

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04621

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHPUJHQBPORFGV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)Cl)O)C

>  <Precursor_InChI>
InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3

>  <Precursor_InChIKey>
RHPUJHQBPORFGV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0185

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 N 1.732 -1.5 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 2.598 -3.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}qp@D\DCSdyKWHheED]DhieESghmKUUUUMT@@ !BbKvH@gx?bKvHo]^}_c~H@gx?bKu~Ox`BbGu~@Ha}_c~H@hc|u{vHoXb}

>  <Molecule Name>
BTM04622

>  <Molecule Name 2>
BTM04622

>  <InChI>
InChI=1S/C12H17N3O7/c1-3-4(2)13-12(14-9(3)19)15-10-7(18)5(16)6(17)8(22-10)11(20)21/h5-8,10,16-18H,1-2H3,(H,20,21)(H2,13,14,15,19)

>  <InChiKey>
QXXMBWWOWNYRQI-UHFFFAOYSA-N

>  <SMILES>
O=C1N=C(NC(=C1C)C)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17N3O7

>  <Major_Isotope_Mass>
315.10665

>  <ALogP>
-0.606

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04622

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
APWRLAZEMYLHKZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N=C(NC(=C1C)C)N

>  <Precursor_InChI>
InChI=1S/C6H9N3O/c1-3-4(2)8-6(7)9-5(3)10/h1-2H3,(H3,7,8,9,10)

>  <Precursor_InChIKey>
APWRLAZEMYLHKZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
139.0745

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 10 9 CFG=1
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AJ@AFmyK^cfBHrJIJ[JJEQJJYQTYfl@EUMUUTtTIP@ !Bu?sWoWx@u?sW?Gx@u{wW?Gx@u?rH@m^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM04623

>  <Molecule Name 2>
BTM04623

>  <InChI>
InChI=1S/C16H19ClO9/c1-6-5-8(17)3-4-9(6)24-7(2)15(23)26-16-12(20)10(18)11(19)13(25-16)14(21)22/h3-5,7,10-13,16,18-20H,1-2H3,(H,21,22)/t7-,10?,11?,12?,13?,16?/m1/s1

>  <InChiKey>
WXWLCNDAUOKJDU-OASAMFTNSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)Cl)C)[C@@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClO9

>  <Major_Isotope_Mass>
390.07176

>  <ALogP>
0.8415

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04623

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNTGYJSOUMFZEP-SSDOTTSWSA-N

>  <Precursor_SMILE>
O(C1=C(C=C(C=C1)Cl)C)[C@@H](C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1

>  <Precursor_InChIKey>
WNTGYJSOUMFZEP-SSDOTTSWSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.5 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0 CFG=1
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 1.0 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 10 9 CFG=1
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`R@KBLFHHcHhdilhhTiQd@EUMSDIP@ !BbOq~@Hb}bOrH?Hb}_`BH?Hb}bOq~Owx@bKvH?Hb}_c~H?@

>  <Molecule Name>
BTM04624

>  <Molecule Name 2>
BTM04624

>  <InChI>
InChI=1S/C12H14ClNO4/c1-7-5-9(13)3-4-10(7)18-8(2)12(17)14-6-11(15)16/h3-5,8H,6H2,1-2H3,(H,14,17)(H,15,16)/t8-/m1/s1

>  <InChiKey>
RZOLJRBHYVABJE-MRVPVSSYSA-N

>  <SMILES>
O(C1=C(C=C(C=C1)Cl)C)[C@@H](C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO4

>  <Major_Isotope_Mass>
271.061136

>  <ALogP>
1.8071

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04624

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WNTGYJSOUMFZEP-SSDOTTSWSA-N

>  <Precursor_SMILE>
O(C1=C(C=C(C=C1)Cl)C)[C@@H](C(=O)O)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1

>  <Precursor_InChIKey>
WNTGYJSOUMFZEP-SSDOTTSWSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -3.4641 -0.4999 0.0 0
M  V30 12 O -4.3301 0.0 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -5.1961 -0.4999 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -6.0621 0.0 0.0 0
M  V30 18 C -5.1961 -1.4999 0.0 0
M  V30 19 O -4.3301 -2.9999 0.0 0
M  V30 20 O -6.0621 1.0 0.0 0
M  V30 21 O -6.9282 -0.4999 0.0 0
M  V30 22 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 10
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HEir\ejdwJwrs[OI^bt@QUUTtP@@ !B_`BH@m]|usu~@M]|upHwO[z@_c|H?]\}_c?W?Gy?bKwWO]^}bGq~Owx?

>  <Molecule Name>
BTM04625

>  <Molecule Name 2>
BTM04625

>  <InChI>
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-3-1-2-5(4-6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)

>  <InChiKey>
ZXNABXFYKZWAPQ-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.4985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04625

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(O)=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -0.866 4.0 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 11 16
M  V30 23 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}AH@@HxYr\ekdTRbbRTTtqbUztVhJBjJfb@@ !Bb@I~@Ha}u?rH@gx?m{u~`Ha}RKwW@hc|m?rH@o{_u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM04626

>  <Molecule Name 2>
BTM04626

>  <InChI>
InChI=1S/C13H14O9/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13-17H,(H,18,19)

>  <InChiKey>
NAPPBXXQXKMDNU-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(O)=CC=C1)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O9

>  <Major_Isotope_Mass>
314.063782

>  <ALogP>
-0.4985

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04626

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(O)=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 1.5 0.0 0
M  V30 14 O -5.1961 -0.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\F`HSBNpBLddNbRfdzmPAC@@@ !BPA[JK}^}_`A~O}^}RKu~Owx?uwvH_]_|_c|

>  <Molecule Name>
BTM04627

>  <Molecule Name 2>
BTM04627

>  <InChI>
InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

>  <InChiKey>
MZYPOJMKJHCOQG-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(OS(O)(=O)=O)=CC=C1)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6O6S

>  <Major_Isotope_Mass>
217.988509

>  <ALogP>
0.9109

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04627

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(O)=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^B@DA]MIeeVZ[Z``Z@@@ !B_g~wo_B}m?sp?Gy?m{wp__B}_g~w?OA|_k|

>  <Molecule Name>
BTM04628

>  <Molecule Name 2>
BTM04628

>  <InChI>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

>  <InChiKey>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC(O)=CC=C1)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO4

>  <Major_Isotope_Mass>
195.053158

>  <ALogP>
0.4671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04628

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC(O)=CC=C1)O

>  <Precursor_InChI>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)

>  <Precursor_InChIKey>
IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.0316

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 C 0.866 2.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 1.732 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 Cl 2.598 3.0 0.0 0
M  V30 14 O 2.598 0.0 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJlxIZmzBHMDYEEDeMDheKLhfBcfBBJijjfb@@ !Bu?sWoWx@_c?W?M_|bGu~@M^}|@I~w}_|_c?W?Ha}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM04629

>  <Molecule Name 2>
BTM04629

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-3-1-2-4(15)9(5(3)11(19)20)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13,16-18H,(H,19,20)(H,21,22)

>  <InChiKey>
OKLMSYBQWBBNIK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC=C1Cl)Cl)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.7029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04629

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC=C1Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 Cl 3.4641 -1.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 8
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAI@BJuXIZmzBHeDYEEEieBheELhf\cfB@ijjjfb@@ !B_`CW?H`Bu{u~@Gx@b@KW?Gx@u{u~@M_|m{u~`M\BbOrw?M^}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM04630

>  <Molecule Name 2>
BTM04630

>  <InChI>
InChI=1S/C13H12Cl2O9/c14-3-1-2-4(15)6(16)5(3)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h1-2,7-10,13,16-19H,(H,20,21)

>  <InChiKey>
SSHWZOOHFRELLJ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC=C1Cl)Cl)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12Cl2O9

>  <Major_Isotope_Mass>
381.985837

>  <ALogP>
0.7029

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04630

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC=C1Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 O 3.4641 1.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 Cl 5.1961 -1.5 0.0 0
M  V30 11 O 3.4641 -1.5 0.0 0
M  V30 12 N 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`Q@MDT{pHbTQdTTVfTJTYrB@ijX@@ !BbGvH?Gx?_`BH_Xa}_c~H?Ha}_`BHoXc|bKu~Oxc|

>  <Molecule Name>
BTM04631

>  <Molecule Name 2>
BTM04631

>  <InChI>
InChI=1S/C9H7Cl2NO4/c10-4-1-2-5(11)8(15)7(4)9(16)12-3-6(13)14/h1-2,15H,3H2,(H,12,16)(H,13,14)

>  <InChiKey>
PXBQJZVSQFFJGN-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=C(C(=CC=C1Cl)Cl)O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H7Cl2NO4

>  <Major_Isotope_Mass>
262.975213

>  <ALogP>
1.6685

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04631

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(C1=C(C(=CC=C1Cl)Cl)O)O

>  <Precursor_InChI>
InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)

>  <Precursor_InChIKey>
FKIKPQHMWFZFEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.9537

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 N -6.1472 -1.809 0.0 0
M  V30 23 N -7.7349 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 25 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsqp@DuZAANRuYInV[Wm[TRhyKUjjjj@Hja@@ !B_g?po[_}mwq~o?_}|Kvw@{]|_k~~_{]}m?vw_Gy?m{vwoQ?j_g}Siq~e_wx

>  <Molecule Name>
BTM04632

>  <Molecule Name 2>
BTM04632

>  <InChI>
InChI=1S/C13H15N3O7/c14-13-15-5-2-1-4(3-6(5)16-13)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h1-3,7-10,12,17-19H,(H,20,21)(H3,14,15,16)

>  <InChiKey>
QKTKBWFAMKHSFV-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2NC(=NC2C=C1)N)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15N3O7

>  <Major_Isotope_Mass>
325.091

>  <ALogP>
-0.8016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04632

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNSYWIPPPFVBAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2NC(=NC2C=C1)N

>  <Precursor_InChI>
InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)

>  <Precursor_InChIKey>
FNSYWIPPPFVBAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0589

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 N -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C -2.5826 -0.8364 0.0 0
M  V30 20 C -1.5826 -2.5684 0.0 0
M  V30 21 C -3.0826 -1.7024 0.0 0
M  V30 22 C -2.5826 -2.5684 0.0 0
M  V30 23 O -3.0826 -3.4344 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 2 17 18
M  V30 25 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsqp@IN|AANZluInV[WmU\R`qKUjjjjZ`B`@@ !B@m^}upA~?H`BupA~o]\@_`JH@m\BupA~@GzlqzrXXNi`iXb}b@JH@hb}b@H

>  <Molecule Name>
BTM04633

>  <Molecule Name 2>
BTM04633

>  <InChI>
InChI=1S/C13H15N3O7/c17-4-1-2-5-6(3-4)15-13(14-5)16-11-9(20)7(18)8(19)10(23-11)12(21)22/h1-3,7-11,17-20H,(H,21,22)(H2,14,15,16)

>  <InChiKey>
LLIWMHSQADMPIJ-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=2NC(=NC2C=C1)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15N3O7

>  <Major_Isotope_Mass>
325.091

>  <ALogP>
-0.4973

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04633

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FNSYWIPPPFVBAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2NC(=NC2C=C1)N

>  <Precursor_InChI>
InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)

>  <Precursor_InChIKey>
FNSYWIPPPFVBAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0589

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 N 1.732 -1.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 N 2.598 -3.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 3.4641 -3.5 0.0 0
M  V30 12 C 0.4999 -1.366 0.0 0
M  V30 13 C -0.866 -0.9999 0.0 0
M  V30 14 C -0.4999 0.366 0.0 0
M  V30 15 O 3.4641 -4.5 0.0 0
M  V30 16 C 4.3301 -3.0 0.0 0
M  V30 17 C 4.3301 -5.0 0.0 0
M  V30 18 O 4.3301 -2.0 0.0 0
M  V30 19 C 5.1961 -3.5 0.0 0
M  V30 20 C 4.3301 -6.0 0.0 0
M  V30 21 C 5.1961 -4.5 0.0 0
M  V30 22 O 6.0621 -3.0 0.0 0
M  V30 23 O 3.4641 -6.5 0.0 0
M  V30 24 O 5.1961 -6.5 0.0 0
M  V30 25 O 6.0621 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 6 7
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikhr@DXYpShu[tXHcHhdhleHiUELhjLRV@Bjjjjih`@@ !B_`CW@h`B_`A~@H`BupJH@m^}bKwW@kQ{|wm~Ox`BbGu~@Hb}_c~H@h`Bu{vHoXb}

>  <Molecule Name>
BTM04634

>  <Molecule Name 2>
BTM04634

>  <InChI>
InChI=1S/C13H20ClN5O6/c1-13(2,3)19-12-17-10(14)16-11(18-12)15-8-6(22)4(20)5(21)7(25-8)9(23)24/h4-8,20-22H,1-3H3,(H,23,24)(H2,15,16,17,18,19)

>  <InChiKey>
TWMQWGXBAJMXIH-UHFFFAOYSA-N

>  <SMILES>
ClC=1N=C(NC(C)(C)C)N=C(N1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20ClN5O6

>  <Major_Isotope_Mass>
377.110211

>  <ALogP>
-0.4121

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04634

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMKQNTMFZLAJDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1N=C(NC(C)(C)C)N=C(N1)N

>  <Precursor_InChI>
InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)

>  <Precursor_InChIKey>
LMKQNTMFZLAJDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.0781

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.2499 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 N 11.6913 4.4999 0.0 0
M  V30 5 N 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 N 10.3923 6.7499 0.0 0
M  V30 12 N 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 6.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 C 12.9903 8.2499 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 11.4903 8.25 0.0 0
M  V30 22 C 12.9903 9.7499 0.0 0
M  V30 23 C 14.4903 8.2499 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 15.5884 -0.75 0.0 0
M  V30 28 O 14.2894 1.5 0.0 0
M  V30 29 N 2.598 -2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 O 1.299 1.5 0.0 0
M  V30 32 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PQFH@LBAEMCOCgHemgo`@cIEDdhhdimLiLjhiYpiPPTUMMUUMS@@@ !BupJH@m]}_`BHo]\BupJH@gx?_`CWoWx@bKwWoXb}_c}~Ox`B_c?WoT@Vrb~HoXb}b@JH@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM04635

>  <Molecule Name 2>
BTM04635

>  <InChI>
InChI=1S/C17H28N8O6S/c1-17(2,3)25-15-22-14(19)23-16(24-15)32-7-9(12(29)20-6-11(27)28)21-10(26)5-4-8(18)13(30)31/h8-9H,4-7,18H2,1-3H3,(H,20,29)(H,21,26)(H,27,28)(H,30,31)(H3,19,22,23,24,25)

>  <InChiKey>
BMDXNOLCFOZTQZ-UHFFFAOYSA-N

>  <SMILES>
C=1(N=C(NC(C)(C)C)N=C(N1)N)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28N8O6S

>  <Major_Isotope_Mass>
472.185252

>  <ALogP>
-1.6905

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04635

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMKQNTMFZLAJDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1N=C(NC(C)(C)C)N=C(N1)N

>  <Precursor_InChI>
InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)

>  <Precursor_InChIKey>
LMKQNTMFZLAJDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.0781

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -2.9999 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 1.732 -1.4999 0.0 0
M  V30 4 C 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 6 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAr@FJmENR`bDfUm[YmfgGA`BJjjih`@@ !Bu?q~@M^}u?sW?Gx@u{wW?M_|m{u~`M\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM04636

>  <Molecule Name 2>
BTM04636

>  <InChI>
InChI=1S/C13H15ClO7/c1-5-2-3-6(14)4-7(5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13,15-17H,1H3,(H,18,19)

>  <InChiKey>
AKXMBOLRPHGRCO-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15ClO7

>  <Major_Isotope_Mass>
318.050631

>  <ALogP>
1.1658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04636

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KKFPXGXMSBBNJI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(O)=C(C=C1)C

>  <Precursor_InChI>
InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3

>  <Precursor_InChIKey>
KKFPXGXMSBBNJI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
142.0185

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 N -1.3703 -0.1398 0.0 0
M  V30 8 N -0.1567 -2.2417 0.0 0
M  V30 9 C -2.374 -1.2546 0.0 0
M  V30 10 C -1.624 -2.5536 0.0 0
M  V30 11 C -3.874 -1.2546 0.0 0
M  V30 12 C -2.374 -3.8526 0.0 0
M  V30 13 C -4.624 -2.5536 0.0 0
M  V30 14 C -3.874 -3.8526 0.0 0
M  V30 15 O -4.624 -5.1517 0.0 0
M  V30 16 C -3.874 -6.4507 0.0 0
M  V30 17 O -4.624 -7.7498 0.0 0
M  V30 18 C -2.374 -6.4507 0.0 0
M  V30 19 C -3.874 -9.0488 0.0 0
M  V30 20 O -1.624 -5.1517 0.0 0
M  V30 21 C -1.624 -7.7498 0.0 0
M  V30 22 C -4.624 -10.3478 0.0 0
M  V30 23 C -2.374 -9.0488 0.0 0
M  V30 24 O -0.124 -7.7498 0.0 0
M  V30 25 O -6.124 -10.3478 0.0 0
M  V30 26 O -3.874 -11.6469 0.0 0
M  V30 27 O -1.624 -10.3478 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 9 10
M  V30 28 1 13 14
M  V30 29 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwqH@LLxAC`yzNZtfWeU]YYmdTcVJujfh@jjjf``@@ !BoU]__oqWoTa@_jqXkD_`I^@ZROqHoTb}ROqHoTc|_`CHO\c|_e~H?Gy@rCuHOU\Br@KH?@

>  <Molecule Name>
BTM04637

>  <Molecule Name 2>
BTM04637

>  <InChI>
InChI=1S/C15H17N3O9/c1-25-15(24)18-14-16-6-3-2-5(4-7(6)17-14)26-13-10(21)8(19)9(20)11(27-13)12(22)23/h2-4,8-11,13,19-21H,1H3,(H,22,23)(H2,16,17,18,24)

>  <InChiKey>
GEQLFAXMIGPYMF-UHFFFAOYSA-N

>  <SMILES>
C12=CC(=CC=C1N=C(N2)NC(OC)=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17N3O9

>  <Major_Isotope_Mass>
383.096479

>  <ALogP>
-0.5248

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04637

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UINGPWWYGSJYAY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC(=CC=C1N=C(N2)NC(OC)=O)O

>  <Precursor_InChI>
InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14)

>  <Precursor_InChIKey>
UINGPWWYGSJYAY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
207.0643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 17 N 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 O 3.4641 -1.4999 0.0 0
M  V30 22 C 4.3301 -2.9999 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 3.4641 -3.4999 0.0 0
M  V30 25 C 5.1961 -3.5 0.0 0
M  V30 26 N 1.732 -0.5 0.0 0
M  V30 27 C 3.4641 -4.4999 0.0 0
M  V30 28 C 5.1961 -4.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 4.3301 -4.9999 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 33 C -0.866 0.0 0.0 0
M  V30 34 C 0.0 -1.4999 0.0 0
M  V30 35 C -1.732 -0.4999 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 16 17 CFG=1
M  V30 17 1 16 18
M  V30 18 2 17 19 CFG=2
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 26 29 CFG=2
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 9 11
M  V30 38 1 28 30
M  V30 39 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^TE@@@i`DBNIMKGBglbfbTTrVabRbtRRVabRDTvnqIZjjjfij``R`@``|`@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dA~Wt`B_dCHoY_|R@IWOWy@rKuH@e\BR@I~PGy@rKuW?Gy_R@KHoWz@R@IH@gz@

>  <Molecule Name>
BTM04638

>  <Molecule Name 2>
BTM04638

>  <InChI>
InChI=1S/C25H28N2O10/c28-17-18(29)20(23(33)34)36-25(19(17)30)37-24(35)16(27-22(32)15-10-5-2-6-11-15)12-7-13-26-21(31)14-8-3-1-4-9-14/h1-6,8-11,16-20,25,28-30H,7,12-13H2,(H,26,31)(H,27,32)(H,33,34)/t16-,17?,18?,19?,20?,25?/m0/s1

>  <InChiKey>
LZISSOLWNPVNDN-RBQMAEEWSA-N

>  <SMILES>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)N=C(C3=CC=CC=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H28N2O10

>  <Major_Isotope_Mass>
516.174395

>  <ALogP>
0.2161

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04638

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)O)N=C(C2=CC=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

>  <Precursor_InChIKey>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_Major_Isotope_Mass>
340.1423

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.765 0.0 0.0 0
M  V30 2 C 13.0722 -0.7547 0.0 0
M  V30 3 C 10.4578 -0.7547 0.0 0
M  V30 4 O 13.0722 -2.2641 0.0 0
M  V30 5 N 14.3794 0.0 0.0 0
M  V30 6 C 13.0722 0.7547 0.0 0
M  V30 7 C 9.1505 0.0 0.0 0
M  V30 8 C 15.6867 -0.7547 0.0 0 CFG=2
M  V30 9 C 14.3794 1.5094 0.0 0
M  V30 10 C 11.765 1.5094 0.0 0
M  V30 11 N 7.8433 -0.7547 0.0 0
M  V30 12 C 9.1505 1.5094 0.0 0
M  V30 13 C 15.6867 -2.2641 0.0 0
M  V30 14 C 16.9939 0.0 0.0 0
M  V30 15 C 14.3794 3.0189 0.0 0
M  V30 16 C 11.765 3.0189 0.0 0
M  V30 17 C 6.5361 0.0 0.0 0
M  V30 18 O 7.8433 2.2641 0.0 0
M  V30 19 N 10.4578 2.2641 0.0 0
M  V30 20 O 14.3794 -3.0189 0.0 0
M  V30 21 O 16.9939 -3.0189 0.0 0
M  V30 22 C 18.3011 -0.7547 0.0 0
M  V30 23 C 13.1655 3.587 0.0 0
M  V30 24 O 6.5361 1.5094 0.0 0
M  V30 25 C 5.2289 -0.7547 0.0 0
M  V30 26 C 10.4578 3.7736 0.0 0
M  V30 27 C 19.6083 0.0 0.0 0
M  V30 28 C 3.9216 0.0 0.0 0
M  V30 29 C 11.765 4.5283 0.0 0
M  V30 30 N 20.9156 -0.7547 0.0 0
M  V30 31 C 2.6144 -0.7547 0.0 0
M  V30 32 O 12.9213 4.0755 0.0 0
M  V30 33 O 11.765 6.0378 0.0 0
M  V30 34 C 22.2228 0.0 0.0 0
M  V30 35 N 2.6144 -2.2641 0.0 0
M  V30 36 C 1.3072 0.0 0.0 0
M  V30 37 O 23.53 -0.7547 0.0 0
M  V30 38 C 22.2228 1.5094 0.0 0
M  V30 39 O 1.3072 1.5094 0.0 0
M  V30 40 O 0.0 -0.7547 0.0 0
M  V30 41 C 23.53 2.2641 0.0 0
M  V30 42 C 20.9156 2.2641 0.0 0
M  V30 43 C 23.53 3.7736 0.0 0
M  V30 44 C 20.9156 3.7736 0.0 0
M  V30 45 C 22.2228 4.5283 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 8 5 CFG=1
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 2 30 34 CFG=2
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 2 43 45
M  V30 45 1 16 23
M  V30 46 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekWZEH@BEDkd\Hlbno`RV^P@cIEHlhhhdeEDmLRdeDhYihToFmSZZhJhIfajjfZi`@BCa@@ !Bb@KW@kQxbKws^M^}b@KJDE|iupI~Owx@bKws^OMxu{vHo]^}u?rH?H`BWre~O}\B_c~Ho]^}u{vH@m\BupI~Oxb}_`CWoWx?b@I~O}\BbGu~@H`BbOq~@@

>  <Molecule Name>
BTM04639

>  <Molecule Name 2>
BTM04639

>  <InChI>
InChI=1S/C29H36N5O10S/c30-20(27(40)41)13-14-23(35)33-22(26(39)32-16-24(36)37)17-45-29(44,19-10-5-2-6-11-19)34-21(28(42)43)12-7-15-31-25(38)18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17,30H2,(H,31,38)(H,32,39)(H,33,35)(H,34,44)(H,36,37)(H,40,41)(H,42,43)/t20?,21-,22?/m0/s1

>  <InChiKey>
RQBKQRJVZYXBRN-ORFBVSJDSA-N

>  <SMILES>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)O)NC(C2=CC=CC=C2)(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H36N5O10S

>  <Major_Isotope_Mass>
646.218288

>  <ALogP>
-1.1101

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04639

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)O)N=C(C2=CC=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

>  <Precursor_InChIKey>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_Major_Isotope_Mass>
340.1423

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 -1.5 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 0.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 9.5262 0.9999 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 C 9.5262 1.9999 0.0 0
M  V30 15 C 7.7942 2.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 1.5 0.0 0
M  V30 18 N 5.1961 1.5 0.0 0
M  V30 19 C 12.1243 -0.5 0.0 0
M  V30 20 C 8.6602 2.4999 0.0 0
M  V30 21 O 4.3301 0.9999 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 5.1961 2.5 0.0 0
M  V30 24 C 12.9903 0.0 0.0 0 CFG=2
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 4.3301 3.0 0.0 0
M  V30 27 N 13.8564 -0.5 0.0 0
M  V30 28 C 12.9903 0.9999 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 3.4641 2.5 0.0 0
M  V30 31 O 4.3301 4.0 0.0 0
M  V30 32 C 13.8564 -1.5 0.0 0
M  V30 33 O 13.8564 1.4999 0.0 0
M  V30 34 O 12.1243 1.4999 0.0 0
M  V30 35 N 1.732 -1.4999 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 14.7224 -1.9999 0.0 0
M  V30 38 C 12.9903 -2.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 41 C 12.9903 -3.0 0.0 0
M  V30 42 C 12.1243 -1.5 0.0 0
M  V30 43 C 12.1243 -3.5 0.0 0
M  V30 44 C 11.2583 -2.0 0.0 0
M  V30 45 C 11.2583 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 24 19
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27 CFG=1
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32 CFG=2
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 29 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 2 43 45
M  V30 45 1 15 20
M  V30 46 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekWZEH@BEHed\@bkg`XRV^P@cIEHlhhddheidTheDhhYYhTgLmSZZhJ`fajjieji`@BCi@@ !Bu{u~@E|ieQA~Oxc|Wq[WoXb}_`BHo_M{_c}~Oxc|_c~H@e|VbKvHoWx@bKws^x`Bb@I_Elho_`A~@Hb}|wm@J_M{u?rH?LhoWqZHoWx@eQCs^u|VWq[s^p

>  <Molecule Name>
BTM04640

>  <Molecule Name 2>
BTM04640

>  <InChI>
InChI=1S/C29H36N5O10S/c30-20(27(40)41)13-14-23(35)33-22(26(39)31-16-24(36)37)17-45-29(44,19-10-5-2-6-11-19)32-15-7-12-21(28(42)43)34-25(38)18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17,30H2,(H,31,39)(H,32,44)(H,33,35)(H,34,38)(H,36,37)(H,40,41)(H,42,43)/t20?,21-,22?/m0/s1

>  <InChiKey>
VDTJMQGPZMACLJ-ORFBVSJDSA-N

>  <SMILES>
C1=CC=C(C=C1)C(=O)(NCCC[C@@H](C(=O)O)N=C(C2=CC=CC=C2)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H36N5O10S

>  <Major_Isotope_Mass>
646.218288

>  <ALogP>
-0.8859

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04640

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)O)N=C(C2=CC=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

>  <Precursor_InChIKey>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_Major_Isotope_Mass>
340.1423

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.9999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 N 6.9282 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 N 5.1961 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 9.5262 0.0 0.0 0
M  V30 12 O 8.6602 -1.4999 0.0 0
M  V30 13 O 3.4641 -1.4999 0.0 0
M  V30 14 C 4.3301 -2.9999 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 -3.4999 0.0 0
M  V30 17 C 5.1961 -3.5 0.0 0
M  V30 18 N 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 -4.4999 0.0 0
M  V30 20 C 5.1961 -4.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 4.3301 -4.9999 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9 CFG=2
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21 CFG=2
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 20 22
M  V30 30 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoqP@DTbAVcMrJIQIJJJqIIZFIKM]gZjfZhHDh@@ab@@ !BupKWoWx@_c?W@h`Bu{u~@Hb}u?q~O}\Bb@JH@gx@bGvHoX`Bb@JH?Ha}_`BHoXc|_c~HoXb}_c|

>  <Molecule Name>
BTM04641

>  <Molecule Name 2>
BTM04641

>  <InChI>
InChI=1S/C21H23N3O5/c25-18(26)14-23-21(29)17(24-20(28)16-10-5-2-6-11-16)12-7-13-22-19(27)15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,22,27)(H,23,29)(H,24,28)(H,25,26)/t17-/m0/s1

>  <InChiKey>
MZOCAVACFCRBPB-KRWDZBQOSA-N

>  <SMILES>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)NCC(O)=O)N=C(C2=CC=CC=C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23N3O5

>  <Major_Isotope_Mass>
397.163771

>  <ALogP>
1.1817

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04641

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_SMILE>
C1=CC=C(C=C1)C(O)=NCCC[C@@H](C(=O)O)N=C(C2=CC=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

>  <Precursor_InChIKey>
NTRBNFOLBJWRAO-INIZCTEOSA-N

>  <Precursor_Major_Isotope_Mass>
340.1423

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -5.1961 -1.4999 0.0 0
M  V30 20 N -6.0621 0.0 0.0 0
M  V30 21 N -4.3301 -2.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.4282 -1.366 0.0 0
M  V30 24 C -7.7942 -0.9999 0.0 0
M  V30 25 C -7.4282 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikip@G^SdhDDyKUdfyYm^ugzDjJVjjjh@Jjh@@ !B_`CW@hc|bKu~`@c|u?rH_Hb}_hC~@H`BbOrH_Wx@b@JH@gx@bKu~@Gx?bKvUKu|V

>  <Molecule Name>
BTM04642

>  <Molecule Name 2>
BTM04642

>  <InChI>
InChI=1S/C13H21N5O7/c1-13(2,3)18-11-15-10(14)16-12(17-11)25-9-6(21)4(19)5(20)7(24-9)8(22)23/h4-7,9,19-21H,1-3H3,(H,22,23)(H3,14,15,16,17,18)

>  <InChiKey>
UCACWTBNOOWAOT-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(OC2OC(C(O)C(O)C2O)C(O)=O)N=C1N)NC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N5O7

>  <Major_Isotope_Mass>
359.144098

>  <ALogP>
-0.9429

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04642

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUISVCFZNCYUIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(O)N=C1N)NC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)

>  <Precursor_InChIKey>
NUISVCFZNCYUIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.112

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 N -5.1961 -1.4999 0.0 0
M  V30 21 N -4.3301 -2.9999 0.0 0
M  V30 22 C -3.4641 -3.4999 0.0 0
M  V30 23 C -2.9641 -2.6339 0.0 0
M  V30 24 C -2.598 -3.9999 0.0 0
M  V30 25 C -3.9641 -4.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 9 11
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikip@IN}dhDDyjr\bfbTTrVfRbJdDjNVjjjh@bjh@@ !B_g~wo_C}|Gq~_?A}m{wp?_C|_g}~_?A}|Ou~_?B||Kwp?Wy?|GspoOB}|KsTAxlG

>  <Molecule Name>
BTM04643

>  <Molecule Name 2>
BTM04643

>  <InChI>
InChI=1S/C13H21N5O7/c1-13(2,3)18-11-15-10(16-12(24)17-11)14-8-6(21)4(19)5(20)7(25-8)9(22)23/h4-8,19-21H,1-3H3,(H,22,23)(H3,14,15,16,17,18,24)

>  <InChiKey>
FNBQNUFOKKIZIC-UHFFFAOYSA-N

>  <SMILES>
N1=C(N=C(O)N=C1NC2OC(C(O)C(O)C2O)C(O)=O)NC(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N5O7

>  <Major_Isotope_Mass>
359.144098

>  <ALogP>
-0.6386

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04643

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUISVCFZNCYUIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(N=C(O)N=C1N)NC(C)(C)C

>  <Precursor_InChI>
InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)

>  <Precursor_InChIKey>
NUISVCFZNCYUIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.112

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 N 1.732 -1.5 0.0 0
M  V30 8 N 0.866 0.0 0.0 0
M  V30 9 O 2.598 -3.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 6 7
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmHH@DXYp@eVbgITfUgyYmfcGAZZfjjij`@@ !BR@OA_zaB\AvpWRbBwc~H?E\CMtK^Ou\CBEuW@s]Bwc?^OxD@UpMW@p

>  <Molecule Name>
BTM04644

>  <Molecule Name 2>
BTM04644

>  <InChI>
InChI=1S/C9H12N4O8/c14-1-2(15)4(6(17)18)21-5(3(1)16)10-7-11-8(19)13-9(20)12-7/h1-5,14-16H,(H,17,18)(H3,10,11,12,13,19,20)

>  <InChiKey>
RMTTUZYQUWRLDE-UHFFFAOYSA-N

>  <SMILES>
O=C1NC(=NC(=O)N1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N4O8

>  <Major_Isotope_Mass>
304.065513

>  <ALogP>
-2.119

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04644

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YSKUZVBSHIWEFK-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC(=NC(=O)N1)N

>  <Precursor_InChI>
InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)

>  <Precursor_InChIKey>
YSKUZVBSHIWEFK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
128.0334

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 9.5262 -2.0 0.0 0
M  V30 16 C 11.2583 -1.9999 0.0 0
M  V30 17 C 12.1243 -0.5 0.0 0
M  V30 18 C 11.2583 1.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.9282 2.5 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 C 8.6602 -1.5 0.0 0
M  V30 24 C 11.2583 -2.9999 0.0 0
M  V30 25 C 12.1243 -1.4999 0.0 0
M  V30 26 O 12.9903 0.0 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 7.7942 3.0 0.0 0
M  V30 29 C 10.3923 -3.5 0.0 0
M  V30 30 C 7.7942 -2.0 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 8.6602 2.5 0.0 0
M  V30 34 O 7.7942 4.0 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 15 23
M  V30 23 2 16 24
M  V30 24 1 16 25
M  V30 25 1 17 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efVRAH@FNKDZCDi`XRZP@cIDeEMDhhhieEDTdTiYYt]UMUSASQETUMS@@@ !Bu{vHo]\Bb@I~@M^}bKu~@M\B_c~H@m_|bOsWoWx@u{vHoWx@bKu~@M_|_c?W?Hc|_c~H?Hc|_`CWo]^}bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04645

>  <Molecule Name 2>
BTM04645

>  <InChI>
InChI=1S/C25H38N4O8S/c1-5-17-8-6-7-15(2)23(17)29(16(3)12-37-4)21(31)14-38-13-19(24(34)27-11-22(32)33)28-20(30)10-9-18(26)25(35)36/h6-8,16,18-19H,5,9-14,26H2,1-4H3,(H,27,34)(H,28,30)(H,32,33)(H,35,36)

>  <InChiKey>
YXSCHBVBZOHSQJ-UHFFFAOYSA-N

>  <SMILES>
N(C=1C(=CC=CC1CC)C)(C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(COC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H38N4O8S

>  <Major_Isotope_Mass>
554.241035

>  <ALogP>
-1.0984

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04645

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C=1C(=CC=CC1CC)C)(C(=O)CCl)C(COC)C

>  <Precursor_InChI>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

>  <Precursor_InChIKey>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.1339

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 N 3.4641 -1.5 0.0 0
M  V30 9 N 2.598 -3.0 0.0 0
M  V30 10 N 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -3.5 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 C 3.9641 -2.6339 0.0 0
M  V30 14 C 4.3301 -4.0 0.0 0
M  V30 15 C 2.9641 -4.366 0.0 0
M  V30 16 O 5.1961 1.4999 0.0 0
M  V30 17 C 3.4641 1.4999 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 19 O 2.598 0.9999 0.0 0
M  V30 20 C 3.4641 2.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C 4.3301 2.9999 0.0 0
M  V30 23 O 2.598 2.9999 0.0 0
M  V30 24 O 6.9282 2.4999 0.0 0
M  V30 25 O 6.0621 3.9999 0.0 0
M  V30 26 O 4.3301 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 8
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{hr@LDxJWdmzNX@cIELeEdiEJhieDsfZt@EUUUUSQ@@@ !B_`BHo]\Bb@I~@Gx@bOsW?Hc|u{vHo]_|mGos^wx?bOrH_Wx@bGu~Ox`BbOsWoXb}bKt

>  <Molecule Name>
BTM04646

>  <Molecule Name 2>
BTM04646

>  <InChI>
InChI=1S/C14H23N5O6S/c1-14(2,3)19-12-16-11(17-13(18-12)26-4)15-9-7(22)5(20)6(21)8(25-9)10(23)24/h5-9,20-22H,1-4H3,(H,23,24)(H2,15,16,17,18,19)

>  <InChiKey>
QWFZUFCHGGDASD-UHFFFAOYSA-N

>  <SMILES>
N=1C(=NC(=NC1NC(C)(C)C)SC)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N5O6S

>  <Major_Isotope_Mass>
389.136904

>  <ALogP>
0.546

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04646

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWWBDLRPMWTLRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C(=NC(=NC1NC(C)(C)C)SC)N

>  <Precursor_InChI>
InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)

>  <Precursor_InChIKey>
MWWBDLRPMWTLRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.1048

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0 CHG=1
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 N 1.732 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 N 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 -3.0 0.0 0
M  V30 11 N 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -3.5 0.0 0
M  V30 13 C 3.9641 -2.6339 0.0 0
M  V30 14 C 4.3301 -4.0 0.0 0
M  V30 15 C 2.9641 -4.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~`bBhYT@`IrRJEJKZSaj@Bjh@@ !B_g~w_OA||Gvw_Wy?_g~w__A}mwwp_OA}bscTN@

>  <Molecule Name>
BTM04647

>  <Molecule Name 2>
BTM04647

>  <InChI>
InChI=1S/C9H18N5S/c1-9(2,3)14-7-11-6(10)12-8(13-7)15(4)5/h1-5H3,(H3,10,11,12,13,14)/q+1

>  <InChiKey>
HUHLIIDDDRSQMN-UHFFFAOYSA-N

>  <SMILES>
N=1C(=NC(=NC1NC(C)(C)C)[S+](C)C)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H18N5S

>  <Major_Isotope_Mass>
228.128292

>  <ALogP>
1.5556

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04647

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWWBDLRPMWTLRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C(=NC(=NC1NC(C)(C)C)SC)N

>  <Precursor_InChI>
InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)

>  <Precursor_InChIKey>
MWWBDLRPMWTLRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.1048

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 O 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 Cl 4.3301 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 8.6602 -1.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 9.5262 -2.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 7.7942 0.9999 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 24 O 9.5262 -3.0 0.0 0
M  V30 25 O 10.3923 -1.5 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 7 9
M  V30 27 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@i@BRUxmV}GLDPZHRYeUeVvvYXHNXHHjjjjYh`@@ !B_dAH@i\BrKu~`Gz@R@JW@i\Bo`CHOWy@UsuH?Gy_bOrW@gy@rCuHOWy@UsuW@d`Br@H

>  <Molecule Name>
BTM04648

>  <Molecule Name 2>
BTM04648

>  <InChI>
InChI=1S/C14H14Cl2O10/c15-4-2-7(5(16)1-6(4)24-3-8(17)18)25-14-11(21)9(19)10(20)12(26-14)13(22)23/h1-2,9-12,14,19-21H,3H2,(H,17,18)(H,22,23)

>  <InChiKey>
WKPRGYSIHUFXTH-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OCC(O)=O)C=C(Cl)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O10

>  <Major_Isotope_Mass>
411.996402

>  <ALogP>
1.0385

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04648

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OCC(O)=O)C=C(Cl)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c9-4-2-7(14-3-8(12)13)5(10)1-6(4)11/h1-2,11H,3H2,(H,12,13)

>  <Precursor_InChIKey>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 1.4999 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.1961 1.5 0.0 0
M  V30 5 O 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 -0.4999 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 6.9282 1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 Cl 6.9282 -0.4999 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 9
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@i@BRM[rV}GLDQjHrJJIIIZEQJJYQLEflDDUMUUTtP@@ !BbKu~op`BMsvHoXb}uwpH@``BMsvHoWx?uwpwO_y?upHwoWx@mwu~O}\BMpHHoS^}u{t

>  <Molecule Name>
BTM04649

>  <Molecule Name 2>
BTM04649

>  <InChI>
InChI=1S/C14H14Cl2O10/c15-4-2-7(5(16)1-6(4)17)24-3-8(18)25-14-11(21)9(19)10(20)12(26-14)13(22)23/h1-2,9-12,14,17,19-21H,3H2,(H,22,23)

>  <InChiKey>
WGMDOPKMKAKOSE-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=C(Cl)C(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14Cl2O10

>  <Major_Isotope_Mass>
411.996402

>  <ALogP>
1.0385

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04649

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OCC(O)=O)C=C(Cl)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c9-4-2-7(14-3-8(12)13)5(10)1-6(4)11/h1-2,11H,3H2,(H,12,13)

>  <Precursor_InChIKey>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 4.0 0.0 0
M  V30 4 C 7.7942 4.0 0.0 0
M  V30 5 O 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 3.0 0.0 0
M  V30 7 C 7.7942 2.9999 0.0 0
M  V30 8 C 4.3301 4.0 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 8.6602 2.4999 0.0 0
M  V30 11 C 3.4641 4.5 0.0 0
M  V30 12 S 6.9282 1.4999 0.0 0
M  V30 13 O 3.4641 5.5 0.0 0
M  V30 14 O 2.598 4.0 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\ED@@bkbICKLjmco`PHcPHrJJIIIZHjIQSYIQRq`RBBJfjifjfi`@@ !Bu?q~@M^}bOsW?M_|bKwWo]^}bOsW@gx@bKwWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\Bu?sWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM04650

>  <Molecule Name 2>
BTM04650

>  <InChI>
InChI=1S/C18H22ClN3O10S/c19-8-3-11(23)13(4-12(8)32-6-16(27)28)33-7-10(17(29)21-5-15(25)26)22-14(24)2-1-9(20)18(30)31/h3-4,9-10,23H,1-2,5-7,20H2,(H,21,29)(H,22,24)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
BBHIZOFNDIKKPP-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OCC(O)=O)C=C(C(O)=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22ClN3O10S

>  <Major_Isotope_Mass>
507.071443

>  <ALogP>
-0.7683

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04650

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OCC(O)=O)C=C(Cl)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c9-4-2-7(14-3-8(12)13)5(10)1-6(4)11/h1-2,11H,3H2,(H,12,13)

>  <Precursor_InChIKey>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 7.7942 0.0 0.0 0
M  V30 10 O 8.6602 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 Cl 8.6602 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaQ@KDdXLPQFhcHhhddehThpTDDUMS@@@ !BbKu~Oxc|u{vH_Xa}u?rH?H`Bu{vHoWx?u?sWo]\B_`CWoP

>  <Molecule Name>
BTM04651

>  <Molecule Name 2>
BTM04651

>  <InChI>
InChI=1S/C10H9Cl2NO5/c11-5-2-8(6(12)1-7(5)14)18-4-9(15)13-3-10(16)17/h1-2,14H,3-4H2,(H,13,15)(H,16,17)

>  <InChiKey>
ANVOQRQGDMGWHT-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(OCC(=O)NCC(O)=O)C=C(Cl)C(O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H9Cl2NO5

>  <Major_Isotope_Mass>
292.985778

>  <ALogP>
2.0041

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04651

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(OCC(O)=O)C=C(Cl)C(O)=C1

>  <Precursor_InChI>
InChI=1S/C8H6Cl2O4/c9-4-2-7(14-3-8(12)13)5(10)1-6(4)11/h1-2,11H,3H2,(H,12,13)

>  <Precursor_InChIKey>
UENNJUJWZAJJIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.9643

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.538 0.9781 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.5325 1.0826 0.0 0
M  V30 21 N -5.9392 0.1691 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 9 11
M  V30 23 1 19 22
M  V30 24 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcQp@@e@`gIZldwKMkwJpeIkdkUUUTDCDP@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOWx?oc|woPb}{qi~Owx?dr_oIPb}

>  <Molecule Name>
BTM04652

>  <Molecule Name 2>
BTM04652

>  <InChI>
InChI=1S/C13H14N2O7/c16-8-9(17)11(12(19)20)22-13(10(8)18)21-6-3-1-2-5-7(6)15-4-14-5/h1-4,8-11,13,16-18H,(H,14,15)(H,19,20)

>  <InChiKey>
GZQAFODOGXRKQS-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2N=CNC2C=CC1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O7

>  <Major_Isotope_Mass>
310.080101

>  <ALogP>
-0.5967

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04652

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DODRSIDSXPMYQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2N=CNC2C=CC1

>  <Precursor_InChI>
InChI=1S/C7H6N2O/c10-6-3-1-2-5-7(6)9-4-8-5/h1-4,10H,(H,8,9)

>  <Precursor_InChIKey>
DODRSIDSXPMYQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
134.048

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 N 2.598 1.0 0.0 0
M  V30 16 N 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 3.4641 -0.4999 0.0 0
M  V30 20 N 1.732 -0.5 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 5.1961 -1.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikip@G^SdhDDyKUdfyYm^ugUDjJVjjjh@Jjh@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOWx?oc|HoS^}_c}~Os^}BKtwoPa|MwpHoS^}

>  <Molecule Name>
BTM04653

>  <Molecule Name 2>
BTM04653

>  <InChI>
InChI=1S/C13H21N5O7/c1-3-14-11-16-12(15-4-2)18-13(17-11)25-10-7(21)5(19)6(20)8(24-10)9(22)23/h5-8,10,19-21H,3-4H2,1-2H3,(H,22,23)(H2,14,15,16,17,18)

>  <InChiKey>
ZXHZHMFBYVVMRP-UHFFFAOYSA-N

>  <SMILES>
C1(=NC(=NC(=N1)OC2OC(C(O)C(O)C2O)C(O)=O)NCC)NCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N5O7

>  <Major_Isotope_Mass>
359.144098

>  <ALogP>
-0.4427

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04653

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQIXRXMOJFQVBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=NC(=NC(=N1)O)NCC)NCC

>  <Precursor_InChI>
InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)

>  <Precursor_InChIKey>
YQIXRXMOJFQVBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.112

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 9 11
M  V30 21 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuPp@IA@`gMVR[efu{gDiNVjjjhHB@@@ !B_`BH?M_|u{u~@M_|bOsW?M]}_`A~@Gx?u?sW_Tb}u?q~Owx?bKt

>  <Molecule Name>
BTM04654

>  <Molecule Name 2>
BTM04654

>  <InChI>
InChI=1S/C12H16N2O6/c13-5-3-1-2-4-6(5)14-11-9(17)7(15)8(16)10(20-11)12(18)19/h1-4,7-11,14-17H,13H2,(H,18,19)

>  <InChiKey>
JQJBJRWSTQSFMA-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(N)C=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16N2O6

>  <Major_Isotope_Mass>
284.100836

>  <ALogP>
-0.9063

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04654

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEYOCULIXLDCMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

>  <Precursor_InChIKey>
GEYOCULIXLDCMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 N -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmuH@DxDf^YyUjB@@@ !B_c~H_]^}bOrH_Wz@_c~H@h`B_`@

>  <Molecule Name>
BTM04655

>  <Molecule Name 2>
BTM04655

>  <InChI>
InChI=1S/C8H10N2O/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,9H2,1H3,(H,10,11)

>  <InChiKey>
MPXAYYWSDIKNTP-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(N)C=CC=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10N2O

>  <Major_Isotope_Mass>
150.079313

>  <ALogP>
0.5622

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04655

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEYOCULIXLDCMW-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(N)C=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2

>  <Precursor_InChIKey>
GEYOCULIXLDCMW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
108.0687

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 N -4.3301 2.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 3 17 20
M  V30 20 2 18 21
M  V30 21 1 9 11
M  V30 22 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPp@IY@`gMVR[efu{eQJRUjjjjBCH@@ !B_`BH@m_|uwu~@M\BbOsW@m]}_`A~@Gx?u?qWwP`}U?s~WxD?U?sH_P

>  <Molecule Name>
BTM04656

>  <Molecule Name 2>
BTM04656

>  <InChI>
InChI=1S/C13H14N2O6/c14-5-6-3-1-2-4-7(6)15-12-10(18)8(16)9(17)11(21-12)13(19)20/h1-4,8-12,15-18H,(H,19,20)

>  <InChiKey>
YNMUXVNBOPPQSM-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1NC2OC(C(O)C(O)C2O)C(O)=O)C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O6

>  <Major_Isotope_Mass>
294.085186

>  <ALogP>
-0.5356

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04656

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLCPWBZNUKCSBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1N)C#N

>  <Precursor_InChI>
InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2

>  <Precursor_InChIKey>
HLCPWBZNUKCSBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.053

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -1.299 1.5 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 N -1.299 3.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 3 8 11
M  V30 11 2 9 12
M  V30 12 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcMH@DTDf^YV]Z``p@@ !BBMuHoMx?`PCH@k]BBCtAPKx@BCuW@`

>  <Molecule Name>
BTM04657

>  <Molecule Name 2>
BTM04657

>  <InChI>
InChI=1S/C9H8N2O/c1-7(12)11-9-5-3-2-4-8(9)6-10/h2-5H,1H3,(H,11,12)

>  <InChiKey>
RTGPZUVDPPNGNR-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=CC1NC(=O)C)C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8N2O

>  <Major_Isotope_Mass>
160.063663

>  <ALogP>
0.9329

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04657

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLCPWBZNUKCSBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=CC1N)C#N

>  <Precursor_InChI>
InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2

>  <Precursor_InChIKey>
HLCPWBZNUKCSBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
118.053

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.25 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0 CFG=2
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C 1.299 -4.5 0.0 0
M  V30 19 O -1.299 -4.4999 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 21 O -5.1961 -0.7499 0.0 0
M  V30 22 O 0.0 -5.2499 0.0 0
M  V30 23 C 2.598 -5.25 0.0 0
M  V30 24 C 0.0 -6.75 0.0 0
M  V30 25 O 3.8971 -4.5 0.0 0
M  V30 26 C 2.598 -6.75 0.0 0
M  V30 27 C -1.299 -7.4999 0.0 0
M  V30 28 C 1.299 -7.5 0.0 0
M  V30 29 O 3.8971 -7.5 0.0 0
M  V30 30 O -2.598 -6.7499 0.0 0
M  V30 31 O -1.299 -8.9999 0.0 0
M  V30 32 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 12 8
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 2 10 15
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=1
M  V30 17 1 13 18
M  V30 18 1 14 19 CFG=1
M  V30 19 1 16 20 CFG=3
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 15
M  V30 33 1 14 16
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPK@@@DNCDlbjackgolbbTTRRbtRrTjbfTRcegdvsTEATUUUUTtUPPaEiKEx`@ !B_e?HoU\}R@JW?G{_o`CHOU\}UsuH@gy_bOq~w|`}_dAHoT`}r@IH?H`Boe}HOY^}BKwH@ky_oe?~PD`}RCt

>  <Molecule Name>
BTM04658

>  <Molecule Name 2>
BTM04658

>  <InChI>
InChI=1S/C19H24O13/c20-6-8-9(21)11(23)15(19(29-8)32-17(28)7-4-2-1-3-5-7)31-18-13(25)10(22)12(24)14(30-18)16(26)27/h1-5,8-15,18-25H,6H2,(H,26,27)/t8-,9-,10?,11+,12?,13?,14?,15-,18?,19+/m1/s1

>  <InChiKey>
GNEFIWADISNOCK-YBELCEQZSA-N

>  <SMILES>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O13

>  <Major_Isotope_Mass>
460.121691

>  <ALogP>
-2.1054

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04658

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_SMILE>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1

>  <Precursor_InChIKey>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_Major_Isotope_Mass>
284.0896

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.25 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0 CFG=2
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 -2.9999 0.0 0
M  V30 20 O -5.1961 -0.7499 0.0 0
M  V30 21 C 0.0 -5.25 0.0 0
M  V30 22 O 1.299 -4.5 0.0 0
M  V30 23 C 0.0 -6.7499 0.0 0
M  V30 24 C 2.598 -5.25 0.0 0
M  V30 25 O -1.299 -7.4999 0.0 0
M  V30 26 C 1.299 -7.5 0.0 0
M  V30 27 C 3.8971 -4.5 0.0 0
M  V30 28 C 2.598 -6.75 0.0 0
M  V30 29 O 1.299 -9.0 0.0 0
M  V30 30 O 3.8971 -3.0 0.0 0
M  V30 31 O 5.1961 -5.25 0.0 0
M  V30 32 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 12 8
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 2 10 15
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=1
M  V30 17 1 14 18 CFG=1
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 15
M  V30 33 1 14 16
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPK@@@DNCHdljackgolbbTTRRbtvRLRbfTRcegdvsTEATUUUUTtUPPaEiKEx`@ !BbOq~@Ha}u?q~Oxc|m{u~`Ha}bGwW?Hc|m?rH@gz@u{u~@M\Bu?sW?C]}?hCW@dc|m?qW__z@?`B~O}\BMpH

>  <Molecule Name>
BTM04659

>  <Molecule Name 2>
BTM04659

>  <InChI>
InChI=1S/C19H24O13/c20-6-8-9(21)14(30-18-12(24)10(22)11(23)15(31-18)16(26)27)13(25)19(29-8)32-17(28)7-4-2-1-3-5-7/h1-5,8-15,18-25H,6H2,(H,26,27)/t8-,9-,10?,11?,12?,13-,14+,15?,18?,19+/m1/s1

>  <InChiKey>
KIWFUCUEIWCLBU-SDCIEXFOSA-N

>  <SMILES>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3OC(C(O)=O)C(C(C3O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O13

>  <Major_Isotope_Mass>
460.121691

>  <ALogP>
-2.1054

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04659

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_SMILE>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1

>  <Precursor_InChIKey>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_Major_Isotope_Mass>
284.0896

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0 CFG=2
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 C 0.0 2.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0 CFG=2
M  V30 10 C -1.732 1.4999 0.0 0
M  V30 11 C -0.866 2.9999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 C -2.598 -2.9999 0.0 0
M  V30 22 O -1.732 -3.4999 0.0 0
M  V30 23 C -3.4641 -3.4999 0.0 0
M  V30 24 C -1.732 -4.4999 0.0 0
M  V30 25 O -4.3301 -2.9999 0.0 0
M  V30 26 C -3.4641 -4.4999 0.0 0
M  V30 27 C -0.866 -5.0 0.0 0
M  V30 28 C -2.598 -4.9999 0.0 0
M  V30 29 O -4.3301 -4.9999 0.0 0
M  V30 30 O 0.0 -4.4999 0.0 0
M  V30 31 O -0.866 -5.9999 0.0 0
M  V30 32 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 12 8
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 2 10 15
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=1
M  V30 17 1 14 18 CFG=1
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 15
M  V30 33 1 14 16
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPK@@@DNCHdljackgodfVYUgo_efvUGKOImfhJBhjjjjihj`aBKRVKq@@ !B_M\}MpB~O?xBBGsW?P`}upB~@Kx??gsW_?y|uswWoX`}us}~O?x}uwrww?x}M{vHo[]|u}?~O?x@octwOS\

>  <Molecule Name>
BTM04660

>  <Molecule Name 2>
BTM04660

>  <InChI>
InChI=1S/C19H24O13/c20-6-8-14(30-19-12(24)9(21)10(22)15(31-19)16(26)27)11(23)13(25)18(29-8)32-17(28)7-4-2-1-3-5-7/h1-5,8-15,18-25H,6H2,(H,26,27)/t8-,9?,10?,11-,12?,13-,14-,15?,18+,19?/m1/s1

>  <InChiKey>
UPOIUTHUHLDQKD-GGEADYDCSA-N

>  <SMILES>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC3OC(C(O)=O)C(C(C3O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O13

>  <Major_Isotope_Mass>
460.121691

>  <ALogP>
-2.1054

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04660

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_SMILE>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1

>  <Precursor_InChIKey>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_Major_Isotope_Mass>
284.0896

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.25 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0 CFG=2
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 O -1.299 -4.4999 0.0 0
M  V30 19 O -3.8971 -2.9999 0.0 0
M  V30 20 O -3.8971 1.5 0.0 0
M  V30 21 C -5.1961 2.25 0.0 0
M  V30 22 O -5.1961 3.75 0.0 0
M  V30 23 C -6.4951 1.5 0.0 0
M  V30 24 C -6.4951 4.5 0.0 0
M  V30 25 O -6.4951 0.0 0.0 0
M  V30 26 C -7.7942 2.25 0.0 0
M  V30 27 C -6.4951 6.0 0.0 0
M  V30 28 C -7.7942 3.75 0.0 0
M  V30 29 O -9.0932 1.5 0.0 0
M  V30 30 O -5.1961 6.75 0.0 0
M  V30 31 O -7.7942 6.75 0.0 0
M  V30 32 O -9.0932 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 12 8
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 2 10 15
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=1
M  V30 17 1 14 18 CFG=1
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 15
M  V30 33 1 14 16
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 5 9 12 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPK@@@DNCHdljackgolbbTTRRbtvQTRbfTRcegdvsTEATUUUUTtUPPaEiKEx`@ !BB@I~@Hb}uwq~op`Bm{u~@Hb}bKtw_@a|m{pH@gx@M{u~@C\BMwpwoWy?upKWo_x@mwu~O}\BMpHHO]^}u{t

>  <Molecule Name>
BTM04661

>  <Molecule Name 2>
BTM04661

>  <InChI>
InChI=1S/C19H24O13/c20-9-8(6-29-18-13(24)11(22)12(23)15(31-18)16(26)27)30-19(14(25)10(9)21)32-17(28)7-4-2-1-3-5-7/h1-5,8-15,18-25H,6H2,(H,26,27)/t8-,9-,10+,11?,12?,13?,14-,15?,18?,19+/m1/s1

>  <InChiKey>
OSASDWHGNUYTBO-QWCOUEMRSA-N

>  <SMILES>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3OC(C(O)=O)C(C(C3O)O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24O13

>  <Major_Isotope_Mass>
460.121691

>  <ALogP>
-2.1054

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04661

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_SMILE>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1

>  <Precursor_InChIKey>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_Major_Isotope_Mass>
284.0896

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 10 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -2.598 1.0 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 O -1.732 1.5 0.0 0
M  V30 19 C -3.4641 1.5 0.0 0
M  V30 20 C -3.4641 2.5 0.0 0
M  V30 21 C -4.3301 1.0 0.0 0
M  V30 22 C -4.3301 3.0 0.0 0
M  V30 23 C -5.1961 1.5 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 12 14
M  V30 25 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@j@HHpSbcNCD@QddarbTTrVabRuYoUjjjji`@bcHJRfiZ@@ !BmGos^x`BupJHoX`BbKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c~H@ha}bGvH?@

>  <Molecule Name>
BTM04662

>  <Molecule Name 2>
BTM04662

>  <InChI>
InChI=1S/C13H16O10S/c14-9-8(6-21-24(18,19)20)22-13(11(16)10(9)15)23-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16H,6H2,(H,18,19,20)/t8-,9-,10+,11-,13+/m1/s1

>  <InChiKey>
HKNZOXWZPQUDLV-HMUNZLOLSA-N

>  <SMILES>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(O)(=O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O10S

>  <Major_Isotope_Mass>
364.046418

>  <ALogP>
-0.5095

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04662

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_SMILE>
C=1C=CC(=CC1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1

>  <Precursor_InChIKey>
LVFCLUMIBMHAFL-HMUNZLOLSA-N

>  <Precursor_Major_Isotope_Mass>
284.0896

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 O 14.2894 1.5 0.0 0
M  V30 7 N 15.5884 -0.75 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O 7.7942 2.25 0.0 0
M  V30 13 N 10.3923 2.25 0.0 0
M  V30 14 C 18.1865 -0.75 0.0 0
M  V30 15 C 16.8874 1.4999 0.0 0
M  V30 16 O 6.4951 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 19.4855 0.0 0.0 0
M  V30 20 C 18.1865 -2.25 0.0 0
M  V30 21 C 18.1865 2.2499 0.0 0
M  V30 22 C 15.5884 2.25 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 19.4855 1.4999 0.0 0
M  V30 26 C 19.4855 -3.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 N 2.598 -2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 21 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXRNH@FNCKjMOMco`P@cIDeELeEELhiddUCKBajiji`ZHjJZf@@@ !Bu?rH?M]}bKu~O}_|bOq~O}]}bKwW_Xb}_c?W?Gx?bOq~O}^}bGwW_Wx@bKvHo]\B_c~H?Hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04663

>  <Molecule Name 2>
BTM04663

>  <InChI>
InChI=1S/C21H30N4O7S/c1-3-13-6-4-5-12(2)19(13)25-17(27)11-33-10-15(20(30)23-9-18(28)29)24-16(26)8-7-14(22)21(31)32/h4-6,14-15H,3,7-11,22H2,1-2H3,(H,23,30)(H,24,26)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
TUCTZJOWXCIESY-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NC=1C(CC)=CC=CC1C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H30N4O7S

>  <Major_Isotope_Mass>
482.18352

>  <ALogP>
-1.0591

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04663

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMINYPCTNJDYGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCC(=O)NC=1C(CC)=CC=CC1C

>  <Precursor_InChI>
InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14)

>  <Precursor_InChIKey>
SMINYPCTNJDYGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.0763

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 O 1.299 -3.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 1.299 1.5 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 C 6.4951 -4.5 0.0 0
M  V30 16 C 5.1961 -5.25 0.0 0
M  V30 17 O 5.1961 -6.75 0.0 0
M  V30 18 C 6.4951 -7.5 0.0 0
M  V30 19 O 6.4951 -9.0 0.0 0
M  V30 20 C 7.7942 -6.75 0.0 0
M  V30 21 C 7.7942 -9.75 0.0 0
M  V30 22 O 7.7942 -5.25 0.0 0
M  V30 23 C 9.0932 -7.5 0.0 0
M  V30 24 C 7.7942 -11.25 0.0 0
M  V30 25 C 9.0932 -9.0 0.0 0
M  V30 26 O 10.3923 -6.75 0.0 0
M  V30 27 O 6.4951 -12.0 0.0 0
M  V30 28 O 9.0932 -12.0 0.0 0
M  V30 29 O 10.3923 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 8 10
M  V30 30 1 15 16
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPj@LD``PTufoYpAFRRFIQQXkIQJJYQ\d{sQkUST@UUUSPP@@ !B`A[Jkwx@M{tw_@a|M?q~@C^}BKu~@C^}Mwpw_C^}MwpwoWy?upKWoWx@mwu~O}\BMpHHO]^}u{t

>  <Molecule Name>
BTM04664

>  <Molecule Name 2>
BTM04664

>  <InChI>
InChI=1S/C16H20N2O10S/c1-6(2)18-14(22)8-5-7(3-4-9(8)17-29(18,25)26)27-16-12(21)10(19)11(20)13(28-16)15(23)24/h3-6,10-13,16-17,19-21H,1-2H3,(H,23,24)

>  <InChiKey>
VNLYBXXYQCCRJA-UHFFFAOYSA-N

>  <SMILES>
CC(C)N1C(=O)C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2NS1(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O10S

>  <Major_Isotope_Mass>
432.083866

>  <ALogP>
-1.9289

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04664

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVKWIOBXPPFARA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C)N1C(=O)C2=CC(O)=CC=C2NS1(=O)=O

>  <Precursor_InChI>
InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)8-5-7(13)3-4-9(8)11-17(12,15)16/h3-6,11,13H,1-2H3

>  <Precursor_InChIKey>
PVKWIOBXPPFARA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
256.0517

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 2.598 -3.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 0.866 -1.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 N -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C -2.5826 -0.8364 0.0 0
M  V30 20 C -1.5826 -2.5684 0.0 0
M  V30 21 C -3.0826 -1.7024 0.0 0
M  V30 22 C -2.5826 -2.5684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 9 11
M  V30 23 2 17 18
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffcpp@IN|AANZldwKMkvjheAbVkUUUTu@D@@@ !B_E\}Mp@~@`a|Up@~OS\@O`HH_E]|Up@~@CzLZOSGHDU`jjc|rMtHOTc|

>  <Molecule Name>
BTM04665

>  <Molecule Name 2>
BTM04665

>  <InChI>
InChI=1S/C13H15N3O6/c17-7-8(18)10(12(20)21)22-11(9(7)19)16-13-14-5-3-1-2-4-6(5)15-13/h1-4,7-11,17-19H,(H,20,21)(H2,14,15,16)

>  <InChiKey>
CMBJNTQWLBHPRA-UHFFFAOYSA-N

>  <SMILES>
N(C=1NC2=CC=CC=C2N1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15N3O6

>  <Major_Isotope_Mass>
309.096085

>  <ALogP>
-0.4395

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04665

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWYUFVNJZUSCSM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1NC2=CC=CC=C2N1

>  <Precursor_InChI>
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)

>  <Precursor_InChIKey>
JWYUFVNJZUSCSM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
133.0639

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 N 6.9282 4.4999 0.0 0
M  V30 12 N 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 9.5262 3.9999 0.0 0
M  V30 18 C 5.1961 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 10.3923 4.4999 0.0 0
M  V30 23 C 4.3301 6.0 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PQFH@LBAEMCOCgDemgo`@cIEDdhhdididlbhiYpiPPTUMSUUMS@@@ !Bo]\@_osWOwxBbKwWo]\@_kvHOwxBus}~@h`?_`JH@Gz}bKvH@Gz}b@KWOwxBb@JH@Gx@_kvH@m\BbKvH@Gx

>  <Molecule Name>
BTM04666

>  <Molecule Name 2>
BTM04666

>  <InChI>
InChI=1S/C17H28N8O6S/c1-3-19-15-23-16(20-4-2)25-17(24-15)32-8-10(13(29)21-7-12(27)28)22-11(26)6-5-9(18)14(30)31/h9-10H,3-8,18H2,1-2H3,(H,21,29)(H,22,26)(H,27,28)(H,30,31)(H2,19,20,23,24,25)

>  <InChiKey>
UHNCWINLUOHRDR-UHFFFAOYSA-N

>  <SMILES>
C=1(N=C(N=C(N1)NCC)NCC)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H28N8O6S

>  <Major_Isotope_Mass>
472.185252

>  <ALogP>
-1.1903

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04666

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N=C(N=C(N1)NCC)NCC)Cl

>  <Precursor_InChI>
InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

>  <Precursor_InChIKey>
ODCWYMIRDDJXKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.0781

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 N 3.4641 -1.5 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 6 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmIr@DXxIbkQSdhHcHhdhbheELhj\\FZfjjjff@@ !B_`BH@m\B_`A~@Hc|upKW?M^}u?q~O}^}bGwWo]_|_c}~Owx@u{wWoP

>  <Molecule Name>
BTM04667

>  <Molecule Name 2>
BTM04667

>  <InChI>
InChI=1S/C9H11ClN4O7/c10-7-12-8(14-9(20)13-7)11-5-3(17)1(15)2(16)4(21-5)6(18)19/h1-5,15-17H,(H,18,19)(H2,11,12,13,14,20)

>  <InChiKey>
HGXGRZPUFHCICY-UHFFFAOYSA-N

>  <SMILES>
ClC=1NC(=NC(=O)N1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11ClN4O7

>  <Major_Isotope_Mass>
322.031626

>  <ALogP>
-1.656

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04667

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHCVXTFBVDVFGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1NC(=NC(=O)N1)N

>  <Precursor_InChI>
InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)

>  <Precursor_InChIKey>
GHCVXTFBVDVFGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.9995

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 7.7942 2.9999 0.0 0
M  V30 5 N 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 6.0621 4.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 O 8.6602 4.4999 0.0 0
M  V30 12 N 6.9282 4.4999 0.0 0
M  V30 13 N 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 2 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgyr@LDEhwaj\EoU{@DYHhdeEDeKMdeEKNZijjZfZjZfP@@ !Bb@KW@ha}_`CWoX`Bb@KW@gx?bKu~@Gx@u{vHo]^}_c?W@gx?u{wWo]\BupI~Owx@u{u~O}\B

>  <Molecule Name>
BTM04668

>  <Molecule Name 2>
BTM04668

>  <InChI>
InChI=1S/C13H19N7O7S/c14-5(10(25)26)1-2-7(21)17-6(9(24)16-3-8(22)23)4-28-13-19-11(15)18-12(27)20-13/h5-6H,1-4,14H2,(H,16,24)(H,17,21)(H,22,23)(H,25,26)(H3,15,18,19,20,27)

>  <InChiKey>
HDKSUMUPURKKQY-UHFFFAOYSA-N

>  <SMILES>
C=1(NC(=NC(=O)N1)N)SCC(NC(CCC(N)C(O)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19N7O7S

>  <Major_Isotope_Mass>
417.106667

>  <ALogP>
-3.3098

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04668

>  <Aromatic OH-glucuronidation>
GSH-conjugation of halo-S-triazine

>  <Reaction>
BTMR0239

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GHCVXTFBVDVFGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1NC(=NC(=O)N1)N

>  <Precursor_InChI>
InChI=1S/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)

>  <Precursor_InChIKey>
GHCVXTFBVDVFGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.9995

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 Cl 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 8
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasQq@AZUXIZmzBHIDILsnvrs[KNQsA@TuUUSQ@@@ !BupI~@M^}bOsW?M_|u{wWo]\B_`CWo]\B_`CWo]_|_c?W?Gx@u{wWoX`BupKW?@

>  <Molecule Name>
BTM04669

>  <Molecule Name 2>
BTM04669

>  <InChI>
InChI=1S/C13H14Cl2N2O7/c14-5-2-1-4(3-6(5)15)16-13(23)17-11-9(20)7(18)8(19)10(24-11)12(21)22/h1-3,7-11,18-20H,(H,21,22)(H2,16,17,23)

>  <InChiKey>
GWHXTUUHJVYFEV-UHFFFAOYSA-N

>  <SMILES>
C(=O)(NC1=CC=C(C(=C1)Cl)Cl)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14Cl2N2O7

>  <Major_Isotope_Mass>
380.017806

>  <ALogP>
0.5565

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04669

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYESCLHCWJKRKM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(NC1=CC=C(C(=C1)Cl)Cl)N

>  <Precursor_InChI>
InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)

>  <Precursor_InChIKey>
CYESCLHCWJKRKM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
203.9857

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 Cl 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 7 8
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@AJmENR`bBQBSL{llvrsc`pPEUUTtP@@ !BR@I~PDb}e?qH@d`BRKwHoT`Bo`CHOTc|_e~H?Gy@rCuHOU_|ROqH?@

>  <Molecule Name>
BTM04670

>  <Molecule Name 2>
BTM04670

>  <InChI>
InChI=1S/C12H12Cl2O7/c13-5-2-1-4(3-6(5)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
LQCGJDPAVZTSLD-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O7

>  <Major_Isotope_Mass>
337.996008

>  <ALogP>
1.344

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04670

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDNBURPWRNALGP-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC(O)=CC=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

>  <Precursor_InChIKey>
WDNBURPWRNALGP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
HSDBTP_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 F 3.4641 0.5 0.0 0
M  V30 4 F 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fly@K@JLEkpXiAHHdLRFQRFYQJJYQF]UMUUTu@@@ !B_`AJDD@iu?sWoWx@u?rw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM04671

>  <Molecule Name 2>
BTM04671

>  <InChI>
InChI=1S/C8H9F3O8/c9-8(10,11)7(17)19-6-3(14)1(12)2(13)4(18-6)5(15)16/h1-4,6,12-14H,(H,15,16)

>  <InChiKey>
MDKXZUHCIXIOSY-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9F3O8

>  <Major_Isotope_Mass>
290.024952

>  <ALogP>
-0.9439

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04671

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTQVDTLACAAQTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
DTQVDTLACAAQTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
113.9928

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.8301 0.866 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 F 5.1961 0.4999 0.0 0
M  V30 4 F 4.8301 -0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 3.4641 -1.5 0.0 0
M  V30 7 N 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 O 0.866 1.0 0.0 0
M  V30 11 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVLpFjUBPRPrPrJPsIRjZf@@ !Buwvt^?M{u?q~@M]}upKW_Wx?upH

>  <Molecule Name>
BTM04672

>  <Molecule Name 2>
BTM04672

>  <InChI>
InChI=1S/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

>  <InChiKey>
IFAXXCBMQJNCCF-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(F)(F)F)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C4H4F3NO3

>  <Major_Isotope_Mass>
171.014328

>  <ALogP>
0.0217

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04672

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DTQVDTLACAAQTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

>  <Precursor_InChIKey>
DTQVDTLACAAQTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
113.9928

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 C -6.9282 -0.4999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fns`p@I@PSfkIMrsZ}kZbUEMVmUUUP@@D@@@ !B_`BH@m_|u{u~@M_|bOsW?M^}_`A~@M_|u?sWoWx@u?sW?Gx@u{wW@m\Bu{t

>  <Molecule Name>
BTM04673

>  <Molecule Name 2>
BTM04673

>  <InChI>
InChI=1S/C16H17NO6/c18-11-12(19)14(16(21)22)23-15(13(11)20)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11-15,17-20H,(H,21,22)

>  <InChiKey>
PFPMCNZJVODMDQ-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC(=C1)NC3OC(C(O)C(O)C3O)C(O)=O)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO6

>  <Major_Isotope_Mass>
319.105587

>  <ALogP>
0.4939

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04673

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBIJLHTVPXGSAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC(=C1)N)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

>  <Precursor_InChIKey>
JBIJLHTVPXGSAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0734

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 C -5.1961 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 9 10
M  V30 15 2 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg~H@DAIge[TYNvh@@@@@ !B_c?WoXa}u?sW_Wx@upKW?Gx@uwwW@m_|uwt

>  <Molecule Name>
BTM04674

>  <Molecule Name 2>
BTM04674

>  <InChI>
InChI=1S/C12H11NO/c1-9(14)13-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,13,14)

>  <InChiKey>
DIEOESIZLAHURK-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC(=C1)NC(=O)C)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11NO

>  <Major_Isotope_Mass>
185.084064

>  <ALogP>
1.9624

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04674

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JBIJLHTVPXGSAM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC(=C1)N)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2

>  <Precursor_InChIKey>
JBIJLHTVPXGSAM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
143.0734

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 4.9999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 5.1961 3.4999 0.0 0
M  V30 4 C 6.9282 3.4999 0.0 0
M  V30 5 C 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.0621 1.9999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 O 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.9999 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 O 7.7942 0.0 0.0 0
M  V30 16 C 8.6602 1.4999 0.0 0
M  V30 17 N 4.3301 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 O 8.6602 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -1.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 O 10.3923 1.4999 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 O 7.7942 -2.0 0.0 0
M  V30 27 O 9.5262 -2.0 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 33 C -0.866 0.0 0.0 0
M  V30 34 C 0.0 -1.4999 0.0 0
M  V30 35 C -1.732 -0.4999 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 38 F -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 6 7
M  V30 39 1 14 17
M  V30 40 1 20 23
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYXAD@@aGDniemg`HbfPrJIKJQIJKJISIQZjZIKTLVAYMXdp@UUUUUUMTp@QP@@@ !BEZ~_ZSS{eR~UKwR{eR}@JWx?u?sJK}^}u{wsA|@iu?sJK{QxRf?Wo_M{pBe@j]_|Wq[JK|jou{wW?Gx@u{wW?Gx?uwwW_Wx?u{t

>  <Molecule Name>
BTM04675

>  <Molecule Name 2>
BTM04675

>  <InChI>
InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)

>  <InChiKey>
ZFNLYKVTHNLKNZ-UHFFFAOYSA-N

>  <SMILES>
C1(C2(CCN(CC2)CCCC(C=3C=CC(=CC3)F)=O)OC4OC(C(O)=O)C(C(C4O)O)O)=CC=C(C=C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H31ClFNO8

>  <Major_Isotope_Mass>
551.172223

>  <ALogP>
0.933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04675

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2(CCN(CC2)CCCC(C=3C=CC(=CC3)F)=O)O)=CC=C(C=C1)Cl

>  <Precursor_InChI>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

>  <Precursor_InChIKey>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
375.1401

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.4999 0.0 0
M  V30 2 C 5.1961 -3.4999 0.0 0
M  V30 3 O 6.0621 -2.9999 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -3.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 O 3.4641 -4.5 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 O 1.732 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 C -0.866 -0.9999 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -0.866 0.0 0.0 0
M  V30 29 O 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.9999 0.0 0
M  V30 31 N -1.732 -1.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C 0.866 -1.9999 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 C -0.866 1.0 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 O 8.6602 1.4999 0.0 0
M  V30 38 C -0.866 -2.9999 0.0 0
M  V30 39 C 0.866 -3.0 0.0 0
M  V30 40 C 8.6602 2.4999 0.0 0
M  V30 41 O -1.732 -3.4999 0.0 0
M  V30 42 C 0.0 -3.4999 0.0 0
M  V30 43 C -1.732 -4.4999 0.0 0
M  V30 44 O 0.0 -4.4999 0.0 0
M  V30 45 C 0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 3 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 2 38 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 46 1 25 30
M  V30 47 1 39 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek_TE@HIG`DBNMOCbQ]YIrJZIQSJQYEJIIRJYQQKJjEXQPZyfUjjjjjjBBjLJhJJh@@@ !B_c~Ho]]}u?q~O}^}bGwWo]_|_c}~OyTo_`A_Em]}WrgW?ITo_`Bt^u|iu?rUKyToWqZUKwx@mGm_JU|VWrft^}_|bOrUKyToeR~UKu|iWrft^?MxeR}_JP

>  <Molecule Name>
BTM04676

>  <Molecule Name 2>
BTM04676

>  <InChI>
InChI=1S/C33H46N2O10/c1-20(2)33(19-34,22-10-12-24(42-5)26(18-22)44-7)14-8-15-35(3,16-13-21-9-11-23(41-4)25(17-21)43-6)31-29(38)27(36)28(37)30(45-31)32(39)40/h9-12,17-18,20,27-31,36-38H,8,13-16H2,1-7H3/p+1

>  <InChiKey>
GVGZWUPEWMJEEA-UHFFFAOYSA-O

>  <SMILES>
C(C=1C=C(OC)C(=CC1)OC)(CCC[N+](CCC=2C=C(OC)C(=CC2)OC)(C)C3OC(C(O)=O)C(C(C3O)O)O)(C(C)C)C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H47N2O10

>  <Major_Isotope_Mass>
631.323071

>  <ALogP>
0.5361

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04676

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGTNSNPWRIOYBX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=C(OC)C(=CC1)OC)(CCCN(CCC=2C=C(OC)C(=CC2)OC)C)(C(C)C)C#N

>  <Precursor_InChI>
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

>  <Precursor_InChIKey>
SGTNSNPWRIOYBX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
454.2831

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.8432 -6.8082 0.0 0
M  V30 2 C 10.3067 -5.3816 0.0 0
M  V30 3 C 8.3432 -6.8082 0.0 0
M  V30 4 C 11.7333 -4.9181 0.0 0
M  V30 5 C 9.0932 -4.5 0.0 0
M  V30 6 C 7.8797 -5.3816 0.0 0
M  V30 7 C 7.3395 -7.9229 0.0 0
M  V30 8 C 12.848 -5.9218 0.0 0
M  V30 9 C 12.0452 -3.4509 0.0 0
M  V30 10 C 9.0932 -3.0 0.0 0
M  V30 11 C 6.4125 -5.0698 0.0 0
M  V30 12 C 5.8723 -7.6111 0.0 0
M  V30 13 C 14.2746 -5.4583 0.0 0
M  V30 14 C 13.4718 -2.9874 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 C 7.7942 -2.2499 0.0 0
M  V30 17 C 5.4088 -6.1845 0.0 0
M  V30 18 O 4.8686 -8.7258 0.0 0
M  V30 19 C 14.5865 -3.9911 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 -2.9999 0.0 0
M  V30 22 O 16.0131 -3.5275 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 5.1961 -2.25 0.0 0
M  V30 25 C 16.3249 -2.0603 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 O 17.7515 -1.5968 0.0 0
M  V30 28 C 15.2102 -1.0566 0.0 0
M  V30 29 O 3.8971 0.0 0.0 0
M  V30 30 C 18.0634 -0.1296 0.0 0
M  V30 31 O 13.7836 -1.5201 0.0 0
M  V30 32 C 15.5221 0.4105 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 C 19.49 0.3339 0.0 0
M  V30 35 C 16.9487 0.874 0.0 0
M  V30 36 O 14.4074 1.4142 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 20.6047 -0.6697 0.0 0
M  V30 39 O 19.8019 1.8011 0.0 0
M  V30 40 O 17.2606 2.3413 0.0 0
M  V30 41 N 0.0 -0.75 0.0 0
M  V30 42 C -1.299 0.0 0.0 0
M  V30 43 C 0.0 -2.2499 0.0 0
M  V30 44 C -2.598 -0.7499 0.0 0
M  V30 45 C -1.299 -2.9999 0.0 0
M  V30 46 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 37 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 5 6
M  V30 47 1 12 17
M  V30 48 1 14 19
M  V30 49 1 24 26
M  V30 50 1 32 35
M  V30 51 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg\xEH@AWHjecglZV^P@cIEEEDddhdcBdehdheLeEkDdQQhEXeuM|b[[T`D@LPDDUUUTuUU@T@@@ !Bx|_`IU}~kL]~Wt`BwTa]ErToRCuHOQ|~_?x_F]S[ROqH@hLwiR}`Ie|~mEodnuvH@FX?O`KHMCo]RDC~OPaeKu~~@l`BrCP{oY_]RMuHYR|_ZSP{YR}eKsP{

>  <Molecule Name>
BTM04677

>  <Molecule Name 2>
BTM04677

>  <InChI>
InChI=1S/C34H35NO10S/c36-21-8-13-24-25(18-21)46-32(20-6-11-23(12-7-20)44-34-30(40)28(38)29(39)31(45-34)33(41)42)26(24)27(37)19-4-9-22(10-5-19)43-17-16-35-14-2-1-3-15-35/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)

>  <InChiKey>
VHXYPEXOSLGZKH-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1)C=2SC3=CC(O)=CC=C3C2C(=O)C4=CC=C(OCCN5CCCCC5)C=C4)C6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H35NO10S

>  <Major_Isotope_Mass>
649.198167

>  <ALogP>
3.0279

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04677

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)C=2SC3=CC(O)=CC=C3C2C(=O)C4=CC=C(OCCN5CCCCC5)C=C4

>  <Precursor_InChI>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

>  <Precursor_InChIKey>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
473.166

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.5621 -4.5388 0.0 0
M  V30 2 C 6.8711 -3.5877 0.0 0
M  V30 3 C 5.5621 -4.5388 0.0 0
M  V30 4 C 7.8222 -3.2787 0.0 0
M  V30 5 C 6.0621 -3.0 0.0 0
M  V30 6 C 5.2531 -3.5877 0.0 0
M  V30 7 C 4.893 -5.2819 0.0 0
M  V30 8 C 8.5653 -3.9478 0.0 0
M  V30 9 C 8.0301 -2.3006 0.0 0
M  V30 10 C 6.0621 -1.9999 0.0 0
M  V30 11 C 4.275 -3.3798 0.0 0
M  V30 12 C 3.9148 -5.074 0.0 0
M  V30 13 C 9.5164 -3.6388 0.0 0
M  V30 14 C 8.9812 -1.9916 0.0 0
M  V30 15 O 6.9282 -1.5 0.0 0
M  V30 16 C 5.1961 -1.4999 0.0 0
M  V30 17 C 3.6058 -4.123 0.0 0
M  V30 18 O 3.2457 -5.8172 0.0 0
M  V30 19 C 9.7243 -2.6607 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 -1.9999 0.0 0
M  V30 22 C 3.5547 -6.7682 0.0 0
M  V30 23 O 10.6754 -2.3517 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 C 3.4641 -1.5 0.0 0
M  V30 26 O 2.8856 -7.5114 0.0 0
M  V30 27 C 4.5329 -6.9761 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 3.1946 -8.4624 0.0 0
M  V30 30 O 5.202 -6.233 0.0 0
M  V30 31 C 4.8419 -7.9272 0.0 0
M  V30 32 O 2.598 0.0 0.0 0
M  V30 33 C 2.5255 -9.2056 0.0 0
M  V30 34 C 4.1728 -8.6703 0.0 0
M  V30 35 O 5.82 -8.1351 0.0 0
M  V30 36 C 1.732 -0.5 0.0 0
M  V30 37 O 1.5473 -8.9977 0.0 0
M  V30 38 O 2.8345 -10.1566 0.0 0
M  V30 39 O 4.4818 -9.6214 0.0 0
M  V30 40 C 0.866 0.0 0.0 0
M  V30 41 N 0.0 -0.5 0.0 0
M  V30 42 C -0.866 0.0 0.0 0
M  V30 43 C 0.0 -1.4999 0.0 0
M  V30 44 C -1.732 -0.4999 0.0 0
M  V30 45 C -0.866 -1.9999 0.0 0
M  V30 46 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 40 41
M  V30 41 1 41 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 5 6
M  V30 47 1 12 17
M  V30 48 1 14 19
M  V30 49 1 25 28
M  V30 50 1 31 34
M  V30 51 1 45 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg\xEH@AWHfikodRZVP@cIEEEDddhdcLdeMeDidhmUDdQQhEXdMl}B[[T`D@LPEAQUUSUUU@T@@@ !Bx|_`IU}~kL]~Wt`BwTa]ErToRCuHOQ|~_?x_F]S[R@IH@hLwiR}`Igy@WsztV~R{uwsH@`Af_dAHw_x@MCmW`lc|r@IeKu\}_dC~PCP{YR|_ZSP{YR}eKsP{

>  <Molecule Name>
BTM04678

>  <Molecule Name 2>
BTM04678

>  <InChI>
InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)

>  <InChiKey>
MZPMSLSINDGEPM-UHFFFAOYSA-N

>  <SMILES>
OC1=CC=C(C=C1)C=2SC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3C2C(=O)C5=CC=C(OCCN6CCCCC6)C=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H35NO10S

>  <Major_Isotope_Mass>
649.198167

>  <ALogP>
3.0279

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04678

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)C=2SC3=CC(O)=CC=C3C2C(=O)C4=CC=C(OCCN5CCCCC5)C=C4

>  <Precursor_InChI>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

>  <Precursor_InChIKey>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
473.166

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.241 -1.3735 0.0 0
M  V30 2 O 2.2191 -1.1656 0.0 0
M  V30 3 O 0.2628 -1.5814 0.0 0
M  V30 4 O 1.4489 -2.3517 0.0 0
M  V30 5 O 1.0331 -0.3954 0.0 0
M  V30 6 C 2.3999 -2.6607 0.0 0
M  V30 7 C 2.6079 -3.6388 0.0 0
M  V30 8 C 3.1431 -1.9916 0.0 0
M  V30 9 C 3.5589 -3.9478 0.0 0
M  V30 10 C 4.0941 -2.3006 0.0 0
M  V30 11 C 4.3021 -3.2787 0.0 0
M  V30 12 C 5.2531 -3.5877 0.0 0
M  V30 13 S 5.5621 -4.5388 0.0 0
M  V30 14 C 6.0621 -3.0 0.0 0
M  V30 15 C 6.5621 -4.5388 0.0 0
M  V30 16 C 6.8711 -3.5877 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 7.2313 -5.2819 0.0 0
M  V30 19 C 7.8493 -3.3798 0.0 0
M  V30 20 O 5.1961 -1.4999 0.0 0
M  V30 21 C 6.9282 -1.5 0.0 0
M  V30 22 C 8.2094 -5.074 0.0 0
M  V30 23 C 8.5184 -4.123 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 C 7.7942 -2.0 0.0 0
M  V30 26 O 8.8785 -5.8172 0.0 0
M  V30 27 C 7.7942 0.0 0.0 0
M  V30 28 C 8.6602 -1.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 O 9.5262 0.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 C 11.2583 0.0 0.0 0
M  V30 33 N 12.1243 -0.5 0.0 0
M  V30 34 C 12.9903 0.0 0.0 0
M  V30 35 C 12.1243 -1.5 0.0 0
M  V30 36 C 13.8564 -0.5 0.0 0
M  V30 37 C 12.9903 -2.0 0.0 0
M  V30 38 C 13.8564 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 10 11
M  V30 39 2 15 16
M  V30 40 1 22 23
M  V30 41 1 28 29
M  V30 42 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efUXND@@XDLBLik`@`pHrRPzIKJIQIQKQY[IIQIRJN^UM[GDtkT@EMPL@PEUUPA@@@ !BRZCPjdJWGsx`@[qH`a]`@PB~`a\`_nsX{H^PIY@ZIT|h@b`}[qftfr`}J@JeSq@fJ@KtFyS[PFYtVvUO]EmeSv}i]EmeSvUO]El

>  <Molecule Name>
BTM04679

>  <Molecule Name 2>
BTM04679

>  <InChI>
InChI=1S/C28H27NO7S2/c30-21-8-13-24-25(18-21)37-28(20-6-11-23(12-7-20)36-38(32,33)34)26(24)27(31)19-4-9-22(10-5-19)35-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2,(H,32,33,34)

>  <InChiKey>
FAOASCXSVWZOFI-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C=C1)C=2SC3=CC(O)=CC=C3C2C(=O)C4=CC=C(OCCN5CCCCC5)C=C4)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H27NO7S2

>  <Major_Isotope_Mass>
553.122894

>  <ALogP>
4.4373

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04679

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C=C1)C=2SC3=CC(O)=CC=C3C2C(=O)C4=CC=C(OCCN5CCCCC5)C=C4

>  <Precursor_InChI>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

>  <Precursor_InChIKey>
GZUITABIAKMVPG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
473.166

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 -2.0 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 N 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 Cl 4.3301 -2.0 0.0 0
M  V30 12 O 0.0 -1.4999 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 3.4641 1.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C -0.866 -2.0 0.0 0
M  V30 17 O -0.866 0.9999 0.0 0
M  V30 18 C -1.732 -0.5 0.0 0
M  V30 19 C 4.3301 0.9999 0.0 0
M  V30 20 C -0.866 -3.0 0.0 0
M  V30 21 C -1.732 -1.5 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 7 10
M  V30 26 1 15 19
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{aq@ADtFk^cAVJbDfYVVWY{yYIrXe```jBhjZB@@ !Bu?sW_Wx@_c?W?M\BbGwW_Wx@_`Cp?G{_u?sW@hb}uwwp_Wx@bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM04680

>  <Molecule Name 2>
BTM04680

>  <InChI>
InChI=1S/C15H13ClINO7/c16-6-4-7(17)12(8-5(6)2-1-3-18-8)24-15-11(21)9(19)10(20)13(25-15)14(22)23/h1-4,9-11,13,15,19-21H,(H,22,23)

>  <InChiKey>
ZXPACOCAPRBPFP-UHFFFAOYSA-N

>  <SMILES>
C1(I)=CC(Cl)=C2C(=C1OC3OC(C(O)C(O)C3O)C(O)=O)N=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13ClINO7

>  <Major_Isotope_Mass>
480.942527

>  <ALogP>
1.3619

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04680

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QCDFBFJGMNKBDO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(I)=CC(Cl)=C2C(=C1O)N=CC=C2

>  <Precursor_InChI>
InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H

>  <Precursor_InChIKey>
QCDFBFJGMNKBDO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
304.9104

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.9999 0.0 0
M  V30 2 C 2.598 2.9999 0.0 0
M  V30 3 O 3.4641 2.4999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 1.732 1.4999 0.0 0
M  V30 6 C 0.866 2.9999 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 O 0.866 4.0 0.0 0
M  V30 9 C 0.0 2.4999 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 O -0.866 2.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 N -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C 0.6386 -2.1636 0.0 0
M  V30 20 N -2.5826 -0.8364 0.0 0
M  V30 21 C -1.5826 -2.5684 0.0 0
M  V30 22 C -3.0826 -1.7024 0.0 0
M  V30 23 C -2.5826 -2.5684 0.0 0
M  V30 24 C -3.0826 -3.4344 0.0 0
M  V30 25 C -4.0826 -3.4344 0.0 0
M  V30 26 C -2.5826 -4.3005 0.0 0
M  V30 27 C -4.5826 -4.3005 0.0 0
M  V30 28 C -3.0826 -5.1665 0.0 0
M  V30 29 C -4.0826 -5.1665 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 9 11
M  V30 30 2 17 18
M  V30 31 1 22 23
M  V30 32 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`RF@@IGOL`DBNMKDfyYm^vW]eQE@hjfmcfjjjij`B@B@@@@ !BOwz}bGwW@m\?_kwWoXb}upKWOwx?_`A~_]^lfJsGXJU`zjUob@JHoXb}b@JHoWx?bOrHoXb}bOp

>  <Molecule Name>
BTM04681

>  <Molecule Name 2>
BTM04681

>  <InChI>
InChI=1S/C19H20N4O6/c1-23-11-7-10(9-5-3-2-4-6-9)8-20-16(11)21-19(23)22-17-14(26)12(24)13(25)15(29-17)18(27)28/h2-8,12-15,17,24-26H,1H3,(H,27,28)(H,20,21,22)

>  <InChiKey>
SQVPGYDPSLNFET-UHFFFAOYSA-N

>  <SMILES>
C12=C(N=C(N1C)NC3OC(C(O)C(O)C3O)C(O)=O)N=CC(=C2)C4=CC=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20N4O6

>  <Major_Isotope_Mass>
400.138284

>  <ALogP>
0.6733

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04681

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UQVKZNNCIHJZLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(N=C(N1C)N)N=CC(=C2)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

>  <Precursor_InChIKey>
UQVKZNNCIHJZLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.1061

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N -0.866 0.0 0.0 0
M  V30 5 N 0.0 -1.4999 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 C 0.866 -2.0 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 C -2.598 0.0 0.0 0
M  V30 11 O -0.866 -2.9999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -0.4999 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 C 0.0 -3.4999 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 C -3.4641 -1.4999 0.0 0
M  V30 20 C 2.598 -3.0 0.0 0
M  V30 21 N -4.3301 -1.9999 0.0 0
M  V30 22 C -4.3301 -2.9999 0.0 0
M  V30 23 O -5.1961 -3.4999 0.0 0
M  V30 24 C -3.4641 -3.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 O -2.598 -2.9999 0.0 0
M  V30 27 C -3.4641 -4.4999 0.0 0
M  V30 28 C -6.0621 -4.9999 0.0 0
M  V30 29 C -4.3301 -4.9999 0.0 0
M  V30 30 O -2.598 -5.0 0.0 0
M  V30 31 O -6.9282 -4.4999 0.0 0
M  V30 32 O -6.0621 -5.9999 0.0 0
M  V30 33 O -4.3301 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 15 19
M  V30 35 1 18 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehR\NH@LBBeFikgo`PICHeDhheDmDl\heELhfAGDhlecjZhD@HBjjjZ``@@ !Bb@JH_X`B_c~HoXb}uwu~Oxc|_c~~Wu]|bKvHoY^}BKvW?X`BUxJH_X`BbGu~@H`Bu?rH@ha}_`A~@Gx?bOrH@`

>  <Molecule Name>
BTM04682

>  <Molecule Name 2>
BTM04682

>  <InChI>
InChI=1S/C22H22FN3O7/c1-10-4-2-3-5-14(10)26-15(9-23)25-13-7-6-11(8-12(13)21(26)30)24-20-18(29)16(27)17(28)19(33-20)22(31)32/h2-8,16-20,24,27-29H,9H2,1H3,(H,31,32)

>  <InChiKey>
VYGBGLNICWUQHO-UHFFFAOYSA-N

>  <SMILES>
N1(C(C=2C=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=CC2N=C1CF)=O)C4=C(C)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22FN3O7

>  <Major_Isotope_Mass>
459.144178

>  <ALogP>
1.9157

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04682

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(C=2C=C(N)C=CC2N=C1CF)=O)C3=C(C)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

>  <Precursor_InChIKey>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.112

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 7.7942 1.0 0.0 0
M  V30 2 C 6.9282 1.5 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 N 5.1961 1.5 0.0 0
M  V30 5 N 6.0621 0.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0
M  V30 8 C 6.9282 -0.4999 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 O 5.1961 -1.4999 0.0 0
M  V30 12 C 6.9282 -1.4999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 3.4641 -0.4999 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 7.7942 -1.9999 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 8.6602 -0.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 8.6602 -1.4999 0.0 0
M  V30 21 N 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 7 9
M  V30 25 1 15 19
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakpb@LDJihICHeDhheDmDl\hpSdqsSU@`A@Tt@@@ !Bb@JH_Xc|_c~H_Xa}uwu~Ox`B_c~~Wu]|bGvH_Y^}BKvW?X`BUxJH_X`B_`BH_P

>  <Molecule Name>
BTM04683

>  <Molecule Name 2>
BTM04683

>  <InChI>
InChI=1S/C18H16FN3O2/c1-11-5-3-4-6-16(11)22-17(10-19)21-15-8-7-13(20-12(2)23)9-14(15)18(22)24/h3-9H,10H2,1-2H3,(H,20,23)

>  <InChiKey>
WHCHGOLNOQKQIW-UHFFFAOYSA-N

>  <SMILES>
N1(C(C=2C=C(NC(=O)C)C=CC2N=C1CF)=O)C3=C(C)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H16FN3O2

>  <Major_Isotope_Mass>
325.122655

>  <ALogP>
3.3842

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04683

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(C=2C=C(N)C=CC2N=C1CF)=O)C3=C(C)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

>  <Precursor_InChIKey>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.112

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 4.5 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 N 12.9903 3.7499 0.0 0
M  V30 7 N 11.6913 5.9999 0.0 0
M  V30 8 N 7.7942 -0.75 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 C 14.2894 4.4999 0.0 0
M  V30 11 C 12.9903 6.7499 0.0 0
M  V30 12 C 10.3923 6.75 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 10.3923 -2.25 0.0 0
M  V30 15 N 11.6913 0.0 0.0 0
M  V30 16 C 14.2894 5.9999 0.0 0
M  V30 17 C 15.5884 3.7499 0.0 0
M  V30 18 O 12.9903 8.2499 0.0 0
M  V30 19 C 10.3923 8.25 0.0 0
M  V30 20 C 9.0932 6.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 12.9903 -0.75 0.0 0
M  V30 24 C 15.5884 6.7499 0.0 0
M  V30 25 C 16.8874 4.4999 0.0 0
M  V30 26 C 9.0932 9.0 0.0 0
M  V30 27 C 11.6913 8.9999 0.0 0
M  V30 28 C 7.7942 6.75 0.0 0
M  V30 29 C 3.8971 0.0 0.0 0
M  V30 30 C 14.2894 0.0 0.0 0
M  V30 31 C 16.8874 5.9999 0.0 0
M  V30 32 C 7.7942 8.25 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 18.1865 6.7499 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 O 1.299 1.5 0.0 0
M  V30 40 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 2 20 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 2 26 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 11 16
M  V30 41 1 25 31
M  V30 42 1 28 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaUVNH@JFNGLR[HbhTV^P@cIDeEDheEDhidmEdlUEhxixL}m}UMUTpHM@QPSUM@@@@ !B_c?W?Ha}_`BH@gx?u?rH@ha}bGwW_Wx@bGu~@Gx?b@I~Oy_|oc~H?M_|b@JH_Xa}Usv~@K_]_`A~@H`B?e?W?M_|bOrH_]^}_`BH?M_|

>  <Molecule Name>
BTM04684

>  <Molecule Name 2>
BTM04684

>  <InChI>
InChI=1S/C26H30N6O7S/c1-14-4-2-3-5-20(14)32-21(30-18-8-6-15(27)10-16(18)25(32)37)13-40-12-19(24(36)29-11-23(34)35)31-22(33)9-7-17(28)26(38)39/h2-6,8,10,17,19H,7,9,11-13,27-28H2,1H3,(H,29,36)(H,31,33)(H,34,35)(H,38,39)

>  <InChiKey>
YJHRRPTZYCIVNZ-UHFFFAOYSA-N

>  <SMILES>
N1(C(C=2C=C(N)C=CC2N=C1CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)C3=C(C)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H30N6O7S

>  <Major_Isotope_Mass>
570.189668

>  <ALogP>
0.2678

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04684

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1(C(C=2C=C(N)C=CC2N=C1CF)=O)C3=C(C)C=CC=C3

>  <Precursor_InChI>
InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3

>  <Precursor_InChIKey>
VDOSWXIDETXFET-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
283.112

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.0621 4.9999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 5.1961 3.4999 0.0 0
M  V30 4 C 6.9282 3.4999 0.0 0
M  V30 5 C 5.1961 2.4999 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 C 6.0621 1.9999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 O 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 7.7942 0.9999 0.0 0
M  V30 13 C 4.3301 0.9999 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 O 7.7942 0.0 0.0 0
M  V30 16 C 8.6602 1.4999 0.0 0
M  V30 17 N 4.3301 0.0 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 O 8.6602 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -1.5 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 O 10.3923 1.4999 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 O 7.7942 -2.0 0.0 0
M  V30 27 O 9.5262 -2.0 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 33 C -0.866 0.0 0.0 0
M  V30 34 C 0.0 -1.4999 0.0 0
M  V30 35 C -1.732 -0.4999 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 38 F -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 6 7
M  V30 39 1 14 17
M  V30 40 1 20 23
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYXAD@@aGDniemg`LRfPrJIKJQIJKJISIQZjZIKTLVAYMXdp@UUUUUUMTp@QP@@@ !B]O``JQVP]Oat~AVP]ObW@liP}Km~PBBVHIZH?A_|}Kn~PE\}o`@`ed`BE?rW?LiPrKv~PKy@HI[JTKOxHI[tn|iPHIX`eliPHIX

>  <Molecule Name>
BTM04685

>  <Molecule Name 2>
BTM04685

>  <InChI>
InChI=1S/C27H31BrFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)

>  <InChiKey>
NJQJLSPYSRKLNI-UHFFFAOYSA-N

>  <SMILES>
C1=C(Br)C=CC(C2(OC3OC(C(O)=O)C(C(C3O)O)O)CCN(CCCC(=O)C4=CC=C(F)C=C4)CC2)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H31BrFNO8

>  <Major_Isotope_Mass>
595.121707

>  <ALogP>
1.2718

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04685

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKLNONIVDFXQRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(Br)C=CC(C2(O)CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)=C1

>  <Precursor_InChI>
InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

>  <Precursor_InChIKey>
RKLNONIVDFXQRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
419.0896

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.3924 -3.9679 0.0 0
M  V30 2 C 7.8046 -3.1589 0.0 0
M  V30 3 C 8.2113 -2.2453 0.0 0
M  V30 4 C 6.8101 -3.2634 0.0 0
M  V30 5 C 7.6236 -1.4363 0.0 0
M  V30 6 C 6.2223 -2.4544 0.0 0
M  V30 7 C 6.629 -1.5408 0.0 0
M  V30 8 C 6.0412 -0.7318 0.0 0
M  V30 9 O 6.448 0.1816 0.0 0
M  V30 10 C 5.0467 -0.8364 0.0 0
M  V30 11 N 4.3776 -0.0932 0.0 0
M  V30 12 C 4.5467 -1.7024 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 4.5855 0.8848 0.0 0
M  V30 15 C 3.5686 -1.4945 0.0 0
M  V30 16 C 4.9535 -2.6159 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 1.732 -1.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 7
M  V30 33 2 13 15
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXIH@EADljackgo`HcHhdlihhhjieDhieEPpXyMm@AMMUSUUUMC@@@ !BPEFlFIIwPEE@TUHOPMFlfMHOHAf}ety_QMSTVu?QrKuH@gy@rKuH@kx@rCuH@gy_bOq~PL`}RCuW@d`BR@H

>  <Molecule Name>
BTM04686

>  <Molecule Name 2>
BTM04686

>  <InChI>
InChI=1S/C21H22ClNO9/c1-9-7-12(23(2)14(9)15(25)10-3-5-11(22)6-4-10)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h3-7,16-19,21,26-28H,8H2,1-2H3,(H,29,30)

>  <InChiKey>
FNGKIZYZSHHXJZ-UHFFFAOYSA-N

>  <SMILES>
C1=C(Cl)C=CC(C(=O)C=2N(C)C(CC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=CC2C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H22ClNO9

>  <Major_Isotope_Mass>
467.098309

>  <ALogP>
2.2316

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04686

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(Cl)C=CC(C(=O)C=2N(C)C(CC(O)=O)=CC2C)=C1

>  <Precursor_InChI>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
291.0662

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.1867 -5.9519 0.0 0
M  V30 2 C 14.305 -4.7383 0.0 0
M  V30 3 C 14.9151 -3.368 0.0 0
M  V30 4 C 12.8132 -4.8951 0.0 0
M  V30 5 C 14.0334 -2.1545 0.0 0
M  V30 6 C 11.9315 -3.6816 0.0 0
M  V30 7 C 12.5417 -2.3113 0.0 0
M  V30 8 C 11.66 -1.0978 0.0 0
M  V30 9 O 12.2701 0.2724 0.0 0
M  V30 10 C 10.1682 -1.2546 0.0 0
M  V30 11 N 9.1645 -0.1398 0.0 0
M  V30 12 C 9.4182 -2.5536 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 C 9.4764 1.3273 0.0 0
M  V30 15 C 7.951 -2.2417 0.0 0
M  V30 16 C 10.0283 -3.9239 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 O 5.1961 -2.25 0.0 0
M  V30 20 N 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 6 7
M  V30 25 2 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPR@EYDeoPQFQQIYSQQQUSIRcCN`@ffjijXP@@ !BpD[jHAR[PLY@qiP{PL[jXIP{@@zYg}IO?@`H_T}MPIgj[|l{PIgj[tBYe@Sj[p

>  <Molecule Name>
BTM04687

>  <Molecule Name 2>
BTM04687

>  <InChI>
InChI=1S/C17H17ClN2O4/c1-10-7-13(8-14(21)19-9-15(22)23)20(2)16(10)17(24)11-3-5-12(18)6-4-11/h3-7H,8-9H2,1-2H3,(H,19,21)(H,22,23)

>  <InChiKey>
CXYJOBQCYHAAEF-UHFFFAOYSA-N

>  <SMILES>
C1=C(Cl)C=CC(C(=O)C=2N(C)C(CC(=O)NCC(O)=O)=CC2C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H17ClN2O4

>  <Major_Isotope_Mass>
348.087685

>  <ALogP>
3.1972

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04687

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(Cl)C=CC(C(=O)C=2N(C)C(CC(O)=O)=CC2C)=C1

>  <Precursor_InChI>
InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

>  <Precursor_InChIKey>
ZXVNMYWKKDOREA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
291.0662

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 N 4.3776 -0.0932 0.0 0
M  V30 4 C 3.5686 -1.4945 0.0 0
M  V30 5 C 5.0467 -0.8364 0.0 0
M  V30 6 C 4.5855 0.8848 0.0 0
M  V30 7 N 4.5467 -1.7024 0.0 0
M  V30 8 C 3.6731 -2.489 0.0 0
M  V30 9 C 2.5904 -1.2866 0.0 0
M  V30 10 C 6.0412 -0.7318 0.0 0
M  V30 11 C 3.8424 1.554 0.0 0
M  V30 12 C 2.7596 -2.8957 0.0 0
M  V30 13 C 2.0904 -2.1526 0.0 0
M  V30 14 C 6.629 -1.5408 0.0 0
M  V30 15 C 4.0503 2.5321 0.0 0
M  V30 16 C 2.8913 1.2449 0.0 0
M  V30 17 C 7.6236 -1.4363 0.0 0
M  V30 18 C 3.3071 3.2012 0.0 0
M  V30 19 C 2.1482 1.9141 0.0 0
M  V30 20 C 8.2113 -2.2453 0.0 0
M  V30 21 C 2.3561 2.8922 0.0 0
M  V30 22 C 1.6129 3.5614 0.0 0
M  V30 23 C 1.8208 4.5395 0.0 0
M  V30 24 C 0.6619 3.2523 0.0 0
M  V30 25 C 2.7719 4.8485 0.0 0
M  V30 26 C 1.0777 5.2086 0.0 0
M  V30 27 C -0.0812 3.9215 0.0 0
M  V30 28 N 3.5809 4.2607 0.0 0
M  V30 29 N 3.0809 5.7996 0.0 0
M  V30 30 C 0.1266 4.8996 0.0 0
M  V30 31 N 4.3899 4.8485 0.0 0
M  V30 32 N 4.0809 5.7996 0.0 0
M  V30 33 C 2.4931 6.6086 0.0 0
M  V30 34 O 1.4986 6.5041 0.0 0
M  V30 35 C 2.8999 7.5221 0.0 0
M  V30 36 C 0.9108 7.3131 0.0 0
M  V30 37 O 3.8944 7.6267 0.0 0
M  V30 38 C 2.3121 8.3312 0.0 0
M  V30 39 C -0.0836 7.2086 0.0 0
M  V30 40 C 1.3176 8.2266 0.0 0
M  V30 41 O 2.7188 9.2447 0.0 0
M  V30 42 O -0.4903 6.295 0.0 0
M  V30 43 O -0.6714 8.0176 0.0 0
M  V30 44 O 0.7298 9.0356 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 2 5 7
M  V30 45 1 12 13
M  V30 46 1 19 21
M  V30 47 1 27 30
M  V30 48 2 31 32
M  V30 49 1 38 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecXvN@@DFMcgo`HRQYU]\bbbdRrRaRRJbbTVTlRbfTQCFabQRuswuOKUUUTDDPPLUUUTtpL@@@ !BS]B_I`JHLXC[RtnD?HaTv}\B[~k@F]AR_`CkB~g@upIoNf|z_`CipF?jvtnYHLZ_[~iozmBMR}nYpMG__E__cdwPxr__ceJOwxyMtNLgxr^lFM~Nwxx

>  <Molecule Name>
BTM04688

>  <Molecule Name 2>
BTM04688

>  <InChI>
InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-34-35-37(27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)

>  <InChiKey>
NINOQNHKALSFGT-UHFFFAOYSA-N

>  <SMILES>
C1(CN2C(CCCC)=NC3(C2=O)CCCC3)=CC=C(C4=CC=CC=C4C=5N(N=NN5)C6C(C(O)C(C(O6)C(O)=O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H36N6O7

>  <Major_Isotope_Mass>
604.264547

>  <ALogP>
-0.5844

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04688

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YOSHYTLCDANDAN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CN2C(CCCC)=NC3(C2=O)CCCC3)=CC=C(C4=CC=CC=C4C=5NN=NN5)C=C1

>  <Precursor_InChI>
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

>  <Precursor_InChIKey>
YOSHYTLCDANDAN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
428.2324

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 N 5.1961 2.5 0.0 0 CHG=1
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 O 8.6602 1.4999 0.0 0
M  V30 14 O 9.5262 2.9999 0.0 0 CHG=-1
M  V30 15 C 6.9282 4.4999 0.0 0
M  V30 16 O 4.3301 3.0 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0 CHG=-1
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 N 6.9282 5.4999 0.0 0 CHG=1
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 O 7.7942 5.9999 0.0 0
M  V30 26 O 6.0621 6.0 0.0 0 CHG=-1
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 1.0 0.0 0
M  V30 32 N 1.732 -1.5 0.0 0
M  V30 33 C 0.866 0.0 0.0 0
M  V30 34 O 0.866 1.0 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 15 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 10 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el\VCHFFAELbocKO@djaikghTP@abQIlxKbif{IEDhhhheLhSLidUEKIGJjfZZZZZZijZ@@@ !Bu{vHo]_|_c~H@gx@u{vHo]^}bKu~@Hc|u?q~Oxc|_c~H@m_|bOsWoWx@bKu~@M_|_c~H@h`BbKvHoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM04689

>  <Molecule Name 2>
BTM04689

>  <InChI>
InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)

>  <InChiKey>
VQUXYLXGOSJDJJ-UHFFFAOYSA-N

>  <SMILES>
[N+](C=1C(C([N+]([O-])=O)=CC([N+]([O-])=O)C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N6O12S

>  <Major_Isotope_Mass>
520.085991

>  <ALogP>
-0.8567

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04689

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UATJOMSPNYCXIX-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)([O-])=O

>  <Precursor_InChI>
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

>  <Precursor_InChIKey>
UATJOMSPNYCXIX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.0021

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.5776 -9.9724 0.0 0
M  V30 2 C 6.5813 -8.8577 0.0 0
M  V30 3 O 8.0485 -9.1696 0.0 0
M  V30 4 C 6.1178 -7.4311 0.0 0
M  V30 5 O 7.1215 -6.3164 0.0 0
M  V30 6 C 4.6506 -7.1192 0.0 0
M  V30 7 C 6.658 -4.8898 0.0 0
M  V30 8 O 3.6469 -8.234 0.0 0
M  V30 9 C 4.187 -5.6927 0.0 0
M  V30 10 O 7.6617 -3.7751 0.0 0
M  V30 11 C 5.1907 -4.5779 0.0 0
M  V30 12 O 2.7198 -5.3808 0.0 0
M  V30 13 C 7.1981 -2.3485 0.0 0
M  V30 14 O 4.7272 -3.1514 0.0 0
M  V30 15 C 5.7309 -2.0366 0.0 0
M  V30 16 C 8.2018 -1.2338 0.0 0
M  V30 17 C 5.2674 -0.6101 0.0 0
M  V30 18 C 7.7383 0.1927 0.0 0
M  V30 19 C 6.2711 0.5046 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 N 5.5211 1.8036 0.0 0
M  V30 22 C 4.0539 1.4917 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 N 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 27 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Qp@Bc@`gIZmdTtRbfRtrTraPeQRVkUUUT@EMTP@@ !BsJ\@chuOOsDlI|wO@@zMss?QKB_LItuOcT|?t\pgST}MS|rg{vVSIwz?irqOSZ\l

>  <Molecule Name>
BTM04690

>  <Molecule Name 2>
BTM04690

>  <InChI>
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)

>  <InChiKey>
QALKNDMLQRCLGT-UHFFFAOYSA-N

>  <SMILES>
C=1C=C2C(=CC1OC3OC(C(O)C(O)C3O)C(O)=O)C(=CN2)CCN

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O7

>  <Major_Isotope_Mass>
352.127051

>  <ALogP>
-0.712

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04690

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C2C(=CC1O)C(=CN2)CCN

>  <Precursor_InChI>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

>  <Precursor_InChIKey>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
176.0949

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkYZdwKMkwKJIRZmUUUPPLT@@@ !B_`CW@hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?_`BH_]^}u{t

>  <Molecule Name>
BTM04691

>  <Molecule Name 2>
BTM04691

>  <InChI>
InChI=1S/C14H16O9/c1-5(15)7-3-2-6(16)4-8(7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-4,9-12,14,16-19H,1H3,(H,20,21)

>  <InChiKey>
JQQUZXLPUAQAQA-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(O)C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.6397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04691

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SULYEHHGGXARJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(O)C=C1)O)C(C)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

>  <Precursor_InChIKey>
SULYEHHGGXARJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 O -6.9282 -1.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkIkdTtRbfRtrTJ`eQruUUU@DSP@@ !B_`CW@h`BbKu~`OC|u?rH?Ha}_hA~@Gx?bOrH_]^}_c}~Oxa}u{u~O}^}bKt

>  <Molecule Name>
BTM04692

>  <Molecule Name 2>
BTM04692

>  <InChI>
InChI=1S/C14H16O9/c1-5(15)7-3-2-6(4-8(7)16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-4,9-12,14,16-19H,1H3,(H,20,21)

>  <InChiKey>
HPRVWACSORTLBM-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)O)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.6397

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04692

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SULYEHHGGXARJS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(O)C=C1)O)C(C)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

>  <Precursor_InChIKey>
SULYEHHGGXARJS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 6.4951 -4.4999 0.0 0
M  V30 10 C 9.0932 -4.5 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0
M  V30 13 C 2.598 -2.25 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 N 7.7942 -6.75 0.0 0
M  V30 16 C 3.8971 -3.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C 9.0932 -7.5 0.0 0
M  V30 19 O 9.0932 -9.0 0.0 0
M  V30 20 C 10.3923 -6.75 0.0 0
M  V30 21 C 10.3923 -9.75 0.0 0
M  V30 22 O 10.3923 -5.25 0.0 0
M  V30 23 C 11.6913 -7.5 0.0 0
M  V30 24 C 10.3923 -11.25 0.0 0
M  V30 25 C 11.6913 -9.0 0.0 0
M  V30 26 O 12.9903 -6.75 0.0 0
M  V30 27 O 9.0932 -12.0 0.0 0
M  V30 28 O 11.6913 -12.0 0.0 0
M  V30 29 O 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 12
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoqp@DJ\AMYkv_HheDdehddXeELhiZZMjBBJjjjjZH@@ !B_`CW@h`Bu{vHoWx@u?rH?H`Bu{u~@M\B_c~H@m^}u{vHoWx?bOrH_Wx@bGu~Oxc|b@KWoXb}bKt

>  <Molecule Name>
BTM04693

>  <Molecule Name 2>
BTM04693

>  <InChI>
InChI=1S/C19H29N3O7/c1-3-22(4-2)10-9-20-17(26)11-5-7-12(8-6-11)21-18-15(25)13(23)14(24)16(29-18)19(27)28/h5-8,13-16,18,21,23-25H,3-4,9-10H2,1-2H3,(H,20,26)(H,27,28)

>  <InChiKey>
KFRBSNRFEBDUNM-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N3O7

>  <Major_Isotope_Mass>
411.20055

>  <ALogP>
-0.3266

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04693

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

>  <Precursor_InChIKey>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.1684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 N 5.1961 2.25 0.0 0
M  V30 4 C 3.8971 4.5 0.0 0
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 2.598 3.7499 0.0 0
M  V30 7 C 3.8971 5.9999 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 1.299 4.4999 0.0 0
M  V30 10 C 2.598 6.75 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0 CHG=1
M  V30 12 C 1.299 5.9999 0.0 0
M  V30 13 C 3.8971 -1.5 0.0 0
M  V30 14 C 2.598 -2.25 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 N 0.0 6.7499 0.0 0
M  V30 17 O 5.1961 -0.75 0.0 0
M  V30 18 C 3.8971 -2.9999 0.0 0
M  V30 19 C 1.299 -3.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C 6.4951 -1.4999 0.0 0
M  V30 22 O 2.598 -3.7499 0.0 0
M  V30 23 C 5.1961 -3.75 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 -2.9999 0.0 0
M  V30 26 O 5.1961 -5.25 0.0 0
M  V30 27 O 7.7942 0.7499 0.0 0
M  V30 28 O 9.0932 -1.4999 0.0 0
M  V30 29 O 7.7942 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 12
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoqpDDJ|@MYkv]TyEDhddmHeDlhYeEKSQmPPQUUUUSQ@@@ !BoXc|bC}~@Gy}bGwW?H`?_c}~@Gy}u?rHDITiWs}~@Gz}bGbt^OM|bC}~?H`@_kvHoXc|uwrH@h`

>  <Molecule Name>
BTM04694

>  <Molecule Name 2>
BTM04694

>  <InChI>
InChI=1S/C19H29N3O7/c1-3-22(4-2,10-9-21-17(26)11-5-7-12(20)8-6-11)18-15(25)13(23)14(24)16(29-18)19(27)28/h5-8,13-16,18,23-25H,3-4,9-10H2,1-2H3,(H3-,20,21,26,27,28)/p+1

>  <InChiKey>
PZIIHABKZNFZHV-UHFFFAOYSA-O

>  <SMILES>
C1=C(N)C=CC(C(=O)NCC[N+](CC)(CC)C2OC(C(O)=O)C(C(C2O)O)O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30N3O7

>  <Major_Isotope_Mass>
412.208375

>  <ALogP>
-2.2367

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04694

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

>  <Precursor_InChIKey>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.1684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 6.4951 -4.5 0.0 0
M  V30 10 C 9.0932 -4.5 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0
M  V30 13 C 2.598 -2.25 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 N 7.7942 -6.75 0.0 0
M  V30 16 C 3.8971 -3.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C 6.4951 -7.4999 0.0 0
M  V30 19 O 5.1961 -6.7499 0.0 0
M  V30 20 C 6.4951 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbep`@DJ\ANQQJIIKQIHrVfhHHjjX@@ !B_`CW@hc|uwvHoWx@upJH?Hc|uwu~@M\B_c~H?M]}uwvHoWx?bOp

>  <Molecule Name>
BTM04695

>  <Molecule Name 2>
BTM04695

>  <InChI>
InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)

>  <InChiKey>
KEECCEWTUVWFCV-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC(=O)C)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23N3O2

>  <Major_Isotope_Mass>
277.179027

>  <ALogP>
1.1419

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04695

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)

>  <Precursor_InChIKey>
REQCZEXYDRLIBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
235.1684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -0.9999 0.0 0
M  V30 2 P 4.3301 0.0 0.0 0
M  V30 3 S 3.4641 -0.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.9999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 S 1.732 -0.5 0.0 0 CHG=1 CFG=2
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 5.1961 2.4999 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 6
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13 CFG=1
M  V30 13 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglDJLH@bOA@`P`YrJQIIIPmUUUTCP@ !B|wbH@m\B|wnH_]]}WqZH@m\B|wnH_Wx@b@H

>  <Molecule Name>
BTM04696

>  <Molecule Name 2>
BTM04696

>  <InChI>
InChI=1S/C8H20O2PS3/c1-5-9-11(12,10-6-2)13-8-14(4)7-3/h5-8H2,1-4H3/q+1

>  <InChiKey>
QBUPNEHOEYIZEI-UHFFFAOYSA-N

>  <SMILES>
P(SC[S+](CC)C)(=S)(OCC)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H20O2PS3

>  <Major_Isotope_Mass>
275.036305

>  <ALogP>
2.5245

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04696

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BULVZWIRKLYCBC-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(SCSCC)(=S)(OCC)OCC

>  <Precursor_InChI>
InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3

>  <Precursor_InChIKey>
BULVZWIRKLYCBC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.0128

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkUZdwKMkvnlITTmUUUP@Tt@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO?Ox@M?sW_[x?M?p

>  <Molecule Name>
BTM04697

>  <Molecule Name 2>
BTM04697

>  <InChI>
InChI=1S/C14H16O9/c15-8(16)5-6-1-3-7(4-2-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)

>  <InChiKey>
DPTGYOOHBJLCOL-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.473

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04697

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkN[dTtRbfRtJbRpeEjuUUUM@AP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwr~@E\}e{swo@|}usp

>  <Molecule Name>
BTM04698

>  <Molecule Name 2>
BTM04698

>  <InChI>
InChI=1S/C14H16O9/c15-7-3-1-6(2-4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)

>  <InChiKey>
DATUMRJYPDVCIK-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(O)C=C1)CC(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.473

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04698

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBmpBLddNbRrTeUj@Bf@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]oa|h@`

>  <Molecule Name>
BTM04699

>  <Molecule Name 2>
BTM04699

>  <InChI>
InChI=1S/C8H8O6S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

>  <InChiKey>
IIODELUADFSHIZ-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OS(O)(=O)=O)C=C1)CC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
0.9364

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04699

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@BAF]Im[YWNvjZ@B@@ !Buwv~O}\B?`CW@m]}?`CW@gx@ewvW?O_|}wuW?@

>  <Molecule Name>
BTM04700

>  <Molecule Name 2>
BTM04700

>  <InChI>
InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)

>  <InChiKey>
CPPDWYIPKSSNNM-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(O)C=C1)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
0.4926

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04700

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CC(O)=O

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9904 2.25 0.0 0
M  V30 2 C 11.6913 1.5 0.0 0
M  V30 3 C 10.3923 2.25 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0
M  V30 5 C 9.0932 1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 S 7.7942 -0.75 0.0 0
M  V30 9 O 7.0442 -2.049 0.0 0
M  V30 10 O 8.5442 -2.049 0.0 0
M  V30 11 N 6.4952 0.0 0.0 0 VAL=4
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 N 3.8971 0.0 0.0 0
M  V30 16 O 7.7942 2.25 0.0 0
M  V30 17 C 5.1961 2.25 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 3.75 0.0 0
M  V30 20 O 3.8971 1.5 0.0 0
M  V30 21 C 5.1961 3.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 9.0932 4.5 0.0 0
M  V30 24 C 6.4952 4.5 0.0 0
M  V30 25 O 3.8971 4.5 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0
M  V30 27 O 10.3923 3.75 0.0 0
M  V30 28 O 9.0932 6.0 0.0 0
M  V30 29 O 6.4952 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 6 7
M  V30 30 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoQI@ENEJwlcWlxHc`QdTRVTabbfRbTrTUFE{@AKTuUUUMD@@ !BupKWoWx@u?sW?Gx@upJUKu|V_`BH@m\B_`BHoWx@u{vH@m_|_c?W?Hb}_`CWo]^}b@JH@m\Bu?p

>  <Molecule Name>
BTM04701

>  <Molecule Name 2>
BTM04701

>  <InChI>
InChI=1S/C16H22ClN2O9S/c1-2-7-18-16(25)19(29(26,27)9-5-3-8(17)4-6-9)14-12(22)10(20)11(21)13(28-14)15(23)24/h3-6,10-14,19-22H,2,7H2,1H3,(H,18,25)(H,23,24)

>  <InChiKey>
HUKXEPLGMCYPRG-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)Cl)[NH](C(=O)NCCC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22ClN2O9S

>  <Major_Isotope_Mass>
453.073454

>  <ALogP>
-0.8034

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04701

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKWGIWYCVPQPMF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC

>  <Precursor_InChI>
InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)

>  <Precursor_InChIKey>
RKWGIWYCVPQPMF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.0335

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.6578 0.7533 0.0 0
M  V30 2 C 14.3529 0.0 0.0 0
M  V30 3 C 13.0481 0.7533 0.0 0
M  V30 4 C 14.3529 -1.5066 0.0 0
M  V30 5 C 11.7433 0.0 0.0 0
M  V30 6 C 13.0481 -2.26 0.0 0
M  V30 7 C 11.7433 -1.5066 0.0 0
M  V30 8 C 10.4385 -2.26 0.0 0
M  V30 9 O 11.7433 -3.0133 0.0 0
M  V30 10 C 10.4385 -0.7533 0.0 0
M  V30 11 C 9.1337 -3.0133 0.0 0
M  V30 12 C 11.7433 -4.52 0.0 0
M  V30 13 C 9.1337 0.0 0.0 0
M  V30 14 C 7.8289 -2.26 0.0 0
M  V30 15 O 10.4385 -5.2733 0.0 0
M  V30 16 C 13.0481 -5.2733 0.0 0
M  V30 17 N 7.8289 -0.7533 0.0 0
M  V30 18 C 10.4385 -6.78 0.0 0
M  V30 19 O 14.3529 -4.52 0.0 0
M  V30 20 C 13.0481 -6.78 0.0 0
M  V30 21 C 6.524 0.0 0.0 0
M  V30 22 C 9.1337 -7.5333 0.0 0
M  V30 23 C 11.7433 -7.5333 0.0 0
M  V30 24 O 14.3529 -7.5333 0.0 0
M  V30 25 C 5.2192 -0.7533 0.0 0
M  V30 26 O 7.8289 -6.78 0.0 0
M  V30 27 O 9.1337 -9.04 0.0 0
M  V30 28 O 11.7433 -9.04 0.0 0
M  V30 29 C 3.9144 0.0 0.0 0
M  V30 30 C 3.9144 1.5066 0.0 0
M  V30 31 C 3.9144 -1.5066 0.0 0
M  V30 32 C 2.6096 -0.7533 0.0 0
M  V30 33 C 5.2192 2.26 0.0 0
M  V30 34 C 2.6096 2.26 0.0 0
M  V30 35 C 2.532 -2.4472 0.0 0
M  V30 36 C 5.2192 -2.26 0.0 0
M  V30 37 O 2.7428 -1.9385 0.0 0
M  V30 38 N 1.3048 0.0 0.0 0
M  V30 39 C 5.2192 3.7666 0.0 0
M  V30 40 C 2.6096 3.7666 0.0 0
M  V30 41 C 2.6096 -3.7666 0.0 0
M  V30 42 C 5.2192 -3.7666 0.0 0
M  V30 43 C 1.3048 1.5066 0.0 0
M  V30 44 C 0.0 -0.7533 0.0 0
M  V30 45 C 3.9144 4.52 0.0 0
M  V30 46 C 3.9144 -4.52 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 1 35 41
M  V30 41 2 36 42
M  V30 42 1 38 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 2 41 46
M  V30 46 1 6 7
M  V30 47 1 14 17
M  V30 48 1 20 23
M  V30 49 1 40 45
M  V30 50 1 42 46
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egTtAH@@jQGDniembPHcHhdliDdhlheLeEkHhhhdehmPqXEdur[K[@AUUUUUTuU@C@E@T@@@ !BPNZtNtk`PAY@EljPPAY~OyTPPJfH_[QxmGcp?G{_PJfHo]]}|Gvt^Hc|_m}~OyTP_`BHoXb}mGbH?GS{eQBH_Wx@UR}@EkQxWqZH?Hc|]Omt~yTP|wm~@D@V

>  <Molecule Name>
BTM04702

>  <Molecule Name 2>
BTM04702

>  <InChI>
InChI=1S/C35H41ClN2O8/c1-37(2)33(44)35(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-38-20-17-34(18-21-38,23-13-15-26(36)16-14-23)46-32-29(41)27(39)28(40)30(45-32)31(42)43/h3-16,27-30,32,39-41H,17-22H2,1-2H3,(H,42,43)

>  <InChiKey>
JQJDUSAKOKOUIV-UHFFFAOYSA-N

>  <SMILES>
CN(C)C(=O)C(CCN1CCC(OC2OC(C(O)=O)C(C(C2O)O)O)(CC1)C3=CC=C(Cl)C=C3)(C4=CC=CC=C4)C5=CC=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H41ClN2O8

>  <Major_Isotope_Mass>
652.255144

>  <ALogP>
2.3521

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04702

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN(C)C(=O)C(CCN1CCC(O)(CC1)C2=CC=C(Cl)C=C2)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Precursor_InChI>
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

>  <Precursor_InChIKey>
RDOIQAHITMMDAJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
476.223

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -9.75 0.0 0
M  V30 2 C 3.8971 -9.0 0.0 0
M  V30 3 O 5.1961 -9.7499 0.0 0
M  V30 4 C 3.8971 -7.5 0.0 0
M  V30 5 O 5.1961 -6.75 0.0 0
M  V30 6 C 2.598 -6.75 0.0 0
M  V30 7 C 5.1961 -5.25 0.0 0
M  V30 8 O 1.299 -7.5 0.0 0
M  V30 9 C 2.598 -5.25 0.0 0
M  V30 10 O 6.4951 -4.5 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 1.299 -4.5 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 O 3.8971 -2.9999 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 5.1961 -2.25 0.0 0
M  V30 17 O 9.0932 -3.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0 CFG=1
M  V30 22 O 3.8971 1.5 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 N 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 21 19
M  V30 21 1 21 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikaH@N`PSdmVCUInV[Wn]{QJSejjjjB@jjHE`@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|uswWOW{_U?sWOU_|

>  <Molecule Name>
BTM04703

>  <Molecule Name 2>
BTM04703

>  <InChI>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-7(17)9(4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

>  <InChiKey>
FDYGQDKKLUISNG-CNGARVLFSA-N

>  <SMILES>
C1=C(C(O)=CC=C1[C@@H](O)CNC)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO9

>  <Major_Isotope_Mass>
359.121631

>  <ALogP>
-1.3526

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04703

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_SMILE>
C1=C(C(O)=CC=C1[C@@H](O)CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
183.0895

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 O 9.0932 0.0 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0 CFG=1
M  V30 22 O 3.8971 1.5 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 N 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 21 20
M  V30 21 1 21 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikaH@N`PSdmVCUInV[Wn_[QJSejjjjB@jjHE`@ !BOwz}uwvH@hc__kwpo]]}bOrHwwx?_`A~_Xc|b@KWoX`@_`A~@m\@_`KW?H`@_orH

>  <Molecule Name>
BTM04704

>  <Molecule Name 2>
BTM04704

>  <InChI>
InChI=1S/C15H21NO9/c1-16-5-8(18)6-2-3-9(7(17)4-6)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h2-4,8,10-13,15-21H,5H2,1H3,(H,22,23)/t8-,10?,11?,12?,13?,15?/m0/s1

>  <InChiKey>
BLTFFSZSAZRUSC-CNGARVLFSA-N

>  <SMILES>
C1=C(C(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1[C@@H](O)CNC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO9

>  <Major_Isotope_Mass>
359.121631

>  <ALogP>
-1.3526

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04704

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_SMILE>
C1=C(C(O)=CC=C1[C@@H](O)CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
183.0895

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -3.4999 0.0 0
M  V30 2 O 2.9641 -2.6339 0.0 0
M  V30 3 O 3.9641 -4.366 0.0 0
M  V30 4 O 4.3301 -2.9999 0.0 0
M  V30 5 O 2.598 -3.9999 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 O 6.0621 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 13 11
M  V30 13 1 13 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq`r@OPQ``k@BLddNbbrtrUiZ``JjHF`@ !B|wbt^M^}bKwW?Gx@u{vH?M_|u?sWo]^}_c?W@m^}u?p

>  <Molecule Name>
BTM04705

>  <Molecule Name 2>
BTM04705

>  <InChI>
InChI=1S/C9H13NO6S/c1-10-5-8(12)6-2-3-7(11)9(4-6)16-17(13,14)15/h2-4,8,10-12H,5H2,1H3,(H,13,14,15)/t8-/m0/s1

>  <InChiKey>
UVOUYHHCKBJLOS-QMMMGPOBSA-N

>  <SMILES>
C1=C(C(O)=CC=C1[C@@H](O)CNC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO6S

>  <Major_Isotope_Mass>
263.046358

>  <ALogP>
0.0568

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04705

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_SMILE>
C1=C(C(O)=CC=C1[C@@H](O)CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
183.0895

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -3.0 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -3.5 0.0 0
M  V30 4 C 5.1961 -1.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 O 6.0621 -2.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 10 8
M  V30 10 1 10 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L@CBeRfywmxZB@jhbX@ !BupJH@gx@u{vH@m_|u?sWo]^}_c?W@m^}upH

>  <Molecule Name>
BTM04706

>  <Molecule Name 2>
BTM04706

>  <InChI>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

>  <InChiKey>
JWJCTZKFYGDABJ-VIFPVBQESA-N

>  <SMILES>
C1=C(C(O)=CC=C1[C@@H](O)CNC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO3

>  <Major_Isotope_Mass>
197.105193

>  <ALogP>
0.7006

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04706

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_SMILE>
C1=C(C(O)=CC=C1[C@@H](O)CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
183.0895

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 -3.0 0.0 0
M  V30 2 C 7.7942 -2.2499 0.0 0
M  V30 3 C 10.3923 -2.25 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 6.4951 -2.9999 0.0 0
M  V30 6 O 9.0932 0.0 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0 CFG=1
M  V30 11 O 3.8971 1.5 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 N 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 10 9
M  V30 10 1 10 11 CFG=3
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L@CBeRfy}mxZB@jhbX@ !BbOsW?Gx@bGwW?Hc|b@JH_Xc|_`BHoXc|bKt

>  <Molecule Name>
BTM04707

>  <Molecule Name 2>
BTM04707

>  <InChI>
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-10(14-2)8(12)5-7/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

>  <InChiKey>
CZGUNVJNJNWOCT-VIFPVBQESA-N

>  <SMILES>
C1=C(C(OC)=CC=C1[C@@H](O)CNC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO3

>  <Major_Isotope_Mass>
197.105193

>  <ALogP>
0.7006

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04707

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_SMILE>
C1=C(C(O)=CC=C1[C@@H](O)CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
UCTWMZQNUQWSLP-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
183.0895

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@F`PSdmVBdwKMkwOjIR\mUUUPPET@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@g{__dCHo\b}_m?HoT`BrKt

>  <Molecule Name>
BTM04708

>  <Molecule Name 2>
BTM04708

>  <InChI>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)

>  <InChiKey>
CQASRCDNLNMIJY-UHFFFAOYSA-N

>  <SMILES>
NCCC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO8

>  <Major_Isotope_Mass>
329.111067

>  <ALogP>
-0.8907

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04708

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@F`PSdmVBdwKMkwNzIR\mUUUPPET@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|uswWOU_|ust

>  <Molecule Name>
BTM04709

>  <Molecule Name 2>
BTM04709

>  <InChI>
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)

>  <InChiKey>
VFNIABIHYUQGBJ-UHFFFAOYSA-N

>  <SMILES>
NCCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO8

>  <Major_Isotope_Mass>
329.111067

>  <ALogP>
-0.8907

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04709

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~J`GaLHPBLddNbbrrWUjB@j@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upKWoP

>  <Molecule Name>
BTM04710

>  <Molecule Name 2>
BTM04710

>  <InChI>
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

>  <InChiKey>
NZKRYJGNYPYXJZ-UHFFFAOYSA-N

>  <SMILES>
NCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO5S

>  <Major_Isotope_Mass>
233.035793

>  <ALogP>
0.5187

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04710

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@MBdin]wahHBh@@ !B|KvwoWy?|Grwo_C}|Owp_OA||Kwp_@

>  <Molecule Name>
BTM04711

>  <Molecule Name 2>
BTM04711

>  <InChI>
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3

>  <InChiKey>
DIVQKHQLANKJQO-UHFFFAOYSA-N

>  <SMILES>
NCCC1=CC(OC)=C(O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO2

>  <Major_Isotope_Mass>
167.094629

>  <ALogP>
1.1625

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04711

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 O 3.4641 2.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@MBdin_WahHBh@@ !Bu{u~@Gx?u?rHo]^}u{wW?M^}upKWoP

>  <Molecule Name>
BTM04712

>  <Molecule Name 2>
BTM04712

>  <InChI>
InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3

>  <InChiKey>
WJXQFVMTIGJBFX-UHFFFAOYSA-N

>  <SMILES>
NCCC1=CC(O)=C(OC)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO2

>  <Major_Isotope_Mass>
167.094629

>  <ALogP>
1.1625

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04712

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NCCC1=CC(O)=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <Precursor_InChIKey>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkIMrsZ}rxeIruUUU@PT@@@ !B_`BH@m\Bu{u~@M\Bb@KW@m^}_`A~@Gx?u?sWoXb}_c?W@gx?bKvHoP

>  <Molecule Name>
BTM04713

>  <Molecule Name 2>
BTM04713

>  <InChI>
InChI=1S/C14H19NO6/c1-6-3-4-7(2)8(5-6)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
XXNPKAYKPTUVSD-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC(C)=C1)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
0.6853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04713

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC(C)=C1)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DAIgfWeVhBB@@ !Bm{u~_{]||Ku~_?A||Gvwo_A}|Gsp_@

>  <Molecule Name>
BTM04714

>  <Molecule Name 2>
BTM04714

>  <InChI>
InChI=1S/C10H13NO/c1-7-4-5-8(2)10(6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
CXLKSNKWHULUKA-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC(C)=C1)C)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
2.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04714

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC(C)=C1)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
VOWZNBNDMFLQGM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.4999 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 8.6602 1.4999 0.0 0
M  V30 5 C 8.6602 -0.4999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 9.5262 1.0 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -1.4999 0.0 0
M  V30 11 C 6.9282 -1.4999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 10.3923 1.5 0.0 0
M  V30 14 O 10.3923 -0.5 0.0 0
M  V30 15 C 6.0621 -2.0 0.0 0
M  V30 16 C 7.7942 -1.9999 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 6.0621 -3.0 0.0 0
M  V30 19 C 7.7942 -3.0 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 6.9282 -3.5 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 9
M  V30 39 1 19 21
M  V30 40 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efQPE@@@KAimgd\RZ\bbbbbbvbJRvRfTRbfTS@bQWtKSMURDDUMUUTuD@@@ !B_e}HoU\}_e}H@gy_e?qWO\b}_dCHoU\}_e}H@e_|R@I~PGy@rKuW?D`BrKuH@gy@rKuH@kx@rCuH?Gy_bOq~PL`}RCuW?Dc|R@H

>  <Molecule Name>
BTM04715

>  <Molecule Name 2>
BTM04715

>  <InChI>
InChI=1S/C28H34O10/c1-14-15(2)22(31)20(16(3)21(14)30)18(17-10-6-4-7-11-17)12-8-5-9-13-19(29)37-28-25(34)23(32)24(33)26(38-28)27(35)36/h4,6-7,10-11,18,23-26,28,32-34H,5,8-9,12-13H2,1-3H3,(H,35,36)

>  <InChiKey>
ZQJLOFNRURZAIC-UHFFFAOYSA-N

>  <SMILES>
C1(C(C=2C=CC=CC2)CCCCCC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=C(C(C(=C(C1=O)C)C)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H34O10

>  <Major_Isotope_Mass>
530.215197

>  <ALogP>
0.4793

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04715

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBVKEHDGYSLCCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C=2C=CC=CC2)CCCCCC(O)=O)=C(C(C(=C(C1=O)C)C)=O)C

>  <Precursor_InChI>
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)

>  <Precursor_InChIKey>
ZBVKEHDGYSLCCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.1831

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 1.5 0.0 0
M  V30 2 C 9.5262 1.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 10.3923 1.4999 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0 CFG=2
M  V30 7 C 11.2583 0.9999 0.0 0
M  V30 8 C 10.3923 2.4999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 8.6602 -1.4999 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 12.1243 1.4999 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 C 7.7942 -1.9999 0.0 0
M  V30 16 C 9.5262 -1.9999 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 7.7942 -3.0 0.0 0
M  V30 19 C 9.5262 -3.0 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 8.6602 -3.4999 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 N 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12 CFG=3
M  V30 12 1 7 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 9
M  V30 31 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgaP@I`lL}|bbbbbbvbJRvRfRcAIJtsUTaAESTtPiP@ !BbKvH?Gx?bKu~@Hb}u{u~Ox`Bb@KW@gx?bKvH_Wx@u{vH@h`BupI~@M^}upKWoWx?upKWo]\B_`CWoP

>  <Molecule Name>
BTM04716

>  <Molecule Name 2>
BTM04716

>  <InChI>
InChI=1S/C24H29NO5/c1-15-16(2)24(30)22(17(3)23(15)29)19(18-10-6-4-7-11-18)12-8-5-9-13-20(26)25-14-21(27)28/h4,6-7,10-11,19H,5,8-9,12-14H2,1-3H3,(H,25,26)(H,27,28)

>  <InChiKey>
VRLMSNHJNCAGMC-UHFFFAOYSA-N

>  <SMILES>
C1(C(C=2C=CC=CC2)CCCCCC(=O)NCC(O)=O)=C(C(C(=C(C1=O)C)C)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H29NO5

>  <Major_Isotope_Mass>
411.204573

>  <ALogP>
1.4449

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04716

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBVKEHDGYSLCCC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C=2C=CC=CC2)CCCCCC(O)=O)=C(C(C(=C(C1=O)C)C)=O)C

>  <Precursor_InChI>
InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)

>  <Precursor_InChIKey>
ZBVKEHDGYSLCCC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
354.1831

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 N -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaH@M@PpwlejwHihhddhUELhaJBehHHjjjZH@@ !Be?qWOWy@RHJW@lb}_hA~`DbBepJW@kx@rCuH@gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM04717

>  <Molecule Name 2>
BTM04717

>  <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(5(3-4)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13,15-17H,14H2,(H,18,19)(H,20,21)

>  <InChiKey>
SCTNIXPWPANLGT-UHFFFAOYSA-N

>  <SMILES>
C(=O)(O)C1=CC(N)=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO9

>  <Major_Isotope_Mass>
329.074681

>  <ALogP>
-1.2451

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04717

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(N)=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

>  <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 N 3.4641 2.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 12 16
M  V30 24 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaH@@`QrUlejwHheEEDeLeLXm^\ejBhJbjZH@@ !Bb@I~@Ha}u?q~Ox`Bm{u~`M^}bGvH_]_|bOrw?H`BbOsWoWz@_`A~O}\BupH

>  <Molecule Name>
BTM04718

>  <Molecule Name 2>
BTM04718

>  <InChI>
InChI=1S/C13H15NO9/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13,15-18H,14H2,(H,19,20)

>  <InChiKey>
KRSGTSIBQALYBC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C2=CC(N)=CC=C2O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO9

>  <Major_Isotope_Mass>
329.074681

>  <ALogP>
-1.2451

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04718

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(N)=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

>  <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 N -0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -3.4999 0.0 0
M  V30 13 O 0.0 -4.4999 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 0.866 -5.0 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 0.866 -6.0 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 O 0.0 -6.4999 0.0 0
M  V30 22 O 1.732 -6.5 0.0 0
M  V30 23 O 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaH@E@PpwlejuInYwYYmdT`iZB@jjjfb@@ !B_`BH@m\B_`CWoX`Bu?sW?M^}u{wW@gx@u{wW?Gx?u?q~@M^}u{vH@m\BupH

>  <Molecule Name>
BTM04719

>  <Molecule Name 2>
BTM04719

>  <InChI>
InChI=1S/C13H15NO9/c15-6-2-1-4(3-5(6)12(19)20)14-11-9(18)7(16)8(17)10(23-11)13(21)22/h1-3,7-11,14-18H,(H,19,20)(H,21,22)

>  <InChiKey>
JWCIKZBPGKBTKY-UHFFFAOYSA-N

>  <SMILES>
C(=O)(O)C1=CC(NC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H15NO9

>  <Major_Isotope_Mass>
329.074681

>  <ALogP>
-0.9408

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04719

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(N)=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

>  <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 O 0.0 2.25 0.0 0
M  V30 13 O -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 14 15
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~F`GaLKS@HrRPzJIQU[VhHFH@@ !B|wbt^M^}bKwW@m]}_`A~O}\Bu?rHo]^}_`CW@`

>  <Molecule Name>
BTM04720

>  <Molecule Name 2>
BTM04720

>  <InChI>
InChI=1S/C7H7NO6S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)

>  <InChiKey>
PXGWDTRSOBLZEH-UHFFFAOYSA-N

>  <SMILES>
C(=O)(O)C1=CC(N)=CC=C1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H7NO6S

>  <Major_Isotope_Mass>
232.999408

>  <ALogP>
0.1643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04720

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(N)=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

>  <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 O 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 N 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do}B@D\AttfVVVu[Z`hFH@@ !Bu{u~O}\BbKu~@M^}_c~H@m_|u?sWoXb}u{wWoP

>  <Molecule Name>
BTM04721

>  <Molecule Name 2>
BTM04721

>  <InChI>
InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

>  <InChiKey>
HZXFAYOGIGTEDC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=CC(N)=CC=C1O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10N2O4

>  <Major_Isotope_Mass>
210.064057

>  <ALogP>
-0.2795

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04721

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C1=CC(N)=CC=C1O

>  <Precursor_InChI>
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

>  <Precursor_InChIKey>
KBOPZPXVLCULAV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0425

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 O 6.9282 2.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 8.6602 4.4999 0.0 0
M  V30 23 O 6.9282 4.4999 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 O 11.2583 3.9999 0.0 0
M  V30 26 O 10.3923 5.4999 0.0 0
M  V30 27 O 8.6602 5.4999 0.0 0
M  V30 28 N 1.732 -0.5 0.0 0
M  V30 29 C 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 2.598 -1.9999 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 7 9
M  V30 33 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`X\AH@BGMeCK@faie`HcHhhddheDhlilhmXdpIEUAAETuUUSUUD@@@ !B_c~HO]]}b@K~Ow{_bKwWo]]}_c~H?Gx?_c?W?Ha}_`BH_Xb}uwu~Ox`BbOsW@m^}bKvHo]]}u?q~O}]}uwt

>  <Molecule Name>
BTM04722

>  <Molecule Name 2>
BTM04722

>  <InChI>
InChI=1S/C20H30ClN3O8/c1-4-24(5-2)7-6-22-18(28)10-8-11(21)12(9-13(10)31-3)23-19-16(27)14(25)15(26)17(32-19)20(29)30/h8-9,14-17,19,23,25-27H,4-7H2,1-3H3,(H,22,28)(H,29,30)

>  <InChiKey>
SOHPSIDRULBFFB-UHFFFAOYSA-N

>  <SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1OC)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30ClN3O8

>  <Major_Isotope_Mass>
475.172143

>  <ALogP>
0.3214

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04722

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCN(CC)CCNC(=O)C1=CC(=C(N)C=C1OC)Cl

>  <Precursor_InChI>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

>  <Precursor_InChIKey>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.14

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 3.75 0.0 0
M  V30 2 C 1.299 4.5 0.0 0
M  V30 3 C 1.299 6.0 0.0 0
M  V30 4 C 2.598 3.75 0.0 0
M  V30 5 N 0.0 6.75 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 3.8971 4.5 0.0 0
M  V30 8 C 3.8971 6.0 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 O 5.1961 6.75 0.0 0
M  V30 11 O 6.4951 4.5 0.0 0
M  V30 12 N 5.1961 2.25 0.0 0
M  V30 13 C 6.4951 6.0 0.0 0
M  V30 14 C 3.8971 1.5 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 N 2.598 -0.75 0.0 0 CHG=1
M  V30 17 C 3.8971 -1.5 0.0 0
M  V30 18 C 2.598 -2.25 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 O 3.8971 -2.9999 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 1.299 -3.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 24 C 5.1961 -3.7499 0.0 0
M  V30 25 O 5.1961 0.75 0.0 0
M  V30 26 C 6.4951 -1.5 0.0 0
M  V30 27 C 5.1961 -5.25 0.0 0
M  V30 28 C 6.4951 -3.0 0.0 0
M  V30 29 O 7.7942 -0.75 0.0 0
M  V30 30 O 3.8971 -6.0 0.0 0
M  V30 31 O 6.4951 -6.0 0.0 0
M  V30 32 O 7.7942 -3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`X\AHHBMOIELackgo`Hcr\bbbrRbvRdTRRafTSGDvtDASUUUUUTtP@@ !B@ha}R@A~Ow{|R@IH`Ox@_orH?M_|bKvH@GxBb@A~@h`PeRe_oX`@_aY_KyTBb@KW@hb}b@A~@Gx?_`JH@h`

>  <Molecule Name>
BTM04723

>  <Molecule Name 2>
BTM04723

>  <InChI>
InChI=1S/C20H30ClN3O8/c1-4-24(5-2,19-16(27)14(25)15(26)17(32-19)20(29)30)7-6-23-18(28)10-8-11(21)12(22)9-13(10)31-3/h8-9,14-17,19,25-27H,4-7H2,1-3H3,(H3-,22,23,28,29,30)/p+1

>  <InChiKey>
YCJRNALYSFBUKP-UHFFFAOYSA-O

>  <SMILES>
CC[N+](CC)(CCNC(=O)C1=CC(=C(N)C=C1OC)Cl)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31ClN3O8

>  <Major_Isotope_Mass>
476.179968

>  <ALogP>
-1.5887

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04723

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCN(CC)CCNC(=O)C1=CC(=C(N)C=C1OC)Cl

>  <Precursor_InChI>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

>  <Precursor_InChIKey>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.14

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 9.5262 0.0 0.0 0
M  V30 12 C 10.3923 1.4999 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 2.598 -1.9999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}qb@BNRhu`QFQQQIIQJGYJILEAADtuUU@@@ !B_`CW@hc|uwv~@Gz@upJH?Hc|_`CW_Wx@_`BHo]\BbOrHoXc|bKu~@Hc|bOp

>  <Molecule Name>
BTM04724

>  <Molecule Name 2>
BTM04724

>  <InChI>
InChI=1S/C16H24ClN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)

>  <InChiKey>
CUDFIXBYMDJBQT-UHFFFAOYSA-N

>  <SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(NC(=O)C)C=C1OC)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24ClN3O3

>  <Major_Isotope_Mass>
341.150619

>  <ALogP>
1.7899

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04724

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCN(CC)CCNC(=O)C1=CC(=C(N)C=C1OC)Cl

>  <Precursor_InChI>
InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

>  <Precursor_InChIKey>
TTWJBBZEZQICBI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
299.14

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7646 1.9487 0.0 0
M  V30 2 C 7.2646 1.0826 0.0 0
M  V30 3 N 7.6713 0.1691 0.0 0
M  V30 4 C 6.27 0.9781 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 6.9282 -1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 -1.9999 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 N 2.598 0.0 0.0 0 CHG=1
M  V30 14 C 2.598 -1.0 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 C 3.4641 -1.4999 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 1.732 -2.5 0.0 0
M  V30 22 O 4.3301 -0.9999 0.0 0
M  V30 23 C 3.4641 -2.5 0.0 0
M  V30 24 C 3.4641 2.5 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 C 2.598 -3.0 0.0 0
M  V30 28 O 4.3301 -3.0 0.0 0
M  V30 29 O 0.0 -2.5 0.0 0
M  V30 30 O 0.866 -4.0 0.0 0
M  V30 31 O 2.598 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 5 6
M  V30 32 1 9 10
M  V30 33 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohTN@HDC@@jmckgcIrJIIIPiRJIIQISFHb`RQiYj`BjjjjjihH@@ !B@GxlqrrXXNi`iXa}b@JH@ha}_`BH?Gx@eQBH?E|iWqZt^Ha}|waUDD@iUQBH?E|iWqZt^KQx|wnUDITP

>  <Molecule Name>
BTM04725

>  <Molecule Name 2>
BTM04725

>  <InChI>
InChI=1S/C22H32N2O7/c1-3-9-24(10-4-2,21-19(28)17(26)18(27)20(31-21)22(29)30)11-8-13-6-5-7-15-14(13)12-16(25)23-15/h5-7,17-21,26-28H,3-4,8-12H2,1-2H3,(H-,23,25,29,30)/p+1

>  <InChiKey>
ZGLCBUNSMKJFDI-UHFFFAOYSA-O

>  <SMILES>
C12=CC=CC(=C1CC(N2)=O)CC[N+](CCC)(CCC)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H33N2O7

>  <Major_Isotope_Mass>
437.228776

>  <ALogP>
-2.8105

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04725

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UHSKFQJFRQCDBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=CC=CC(=C1CC(N2)=O)CCN(CCC)CCC

>  <Precursor_InChI>
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)

>  <Precursor_InChIKey>
UHSKFQJFRQCDBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.1888

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}rrbTfkUUUUUUUP@@ !Bo`BH@e_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}u?q~Owx?u{u~@Ha}bGt

>  <Molecule Name>
BTM04726

>  <Molecule Name 2>
BTM04726

>  <InChI>
InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)

>  <InChiKey>
CLJGMBYGTHRUNF-UHFFFAOYSA-N

>  <SMILES>
O(C1CC(CCC1C(C)C)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O7

>  <Major_Isotope_Mass>
332.183503

>  <ALogP>
-0.9884

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04726

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOOLISFMXDJSKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC(CCC1C(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
NOOLISFMXDJSKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C 0.0 2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzJIQI[Vjjjj@@ !BPA[JK}^}_`A~O}]}bKwW?Gx?_c?WoWx@bKvHoP

>  <Molecule Name>
BTM04727

>  <Molecule Name 2>
BTM04727

>  <InChI>
InChI=1S/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

>  <InChiKey>
YGXQDFHBCKKFGL-UHFFFAOYSA-N

>  <SMILES>
O(C1CC(CCC1C(C)C)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O4S

>  <Major_Isotope_Mass>
236.10823

>  <ALogP>
0.6075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04727

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NOOLISFMXDJSKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1CC(CCC1C(C)C)C

>  <Precursor_InChI>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3

>  <Precursor_InChIKey>
NOOLISFMXDJSKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
156.1514

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.9845 -7.0684 0.0 0
M  V30 2 O -2.8506 -6.5684 0.0 0
M  V30 3 O -1.1185 -7.5684 0.0 0
M  V30 4 N -1.4845 -6.2024 0.0 0 VAL=4
M  V30 5 C -2.4845 -7.9344 0.0 0
M  V30 6 C -0.4845 -6.2024 0.0 0
M  V30 7 C -1.9845 -5.3364 0.0 0
M  V30 8 C 0.0154 -5.3364 0.0 0
M  V30 9 C 0.0154 -7.0684 0.0 0
M  V30 10 O -2.9845 -5.3364 0.0 0
M  V30 11 C -1.4845 -4.4703 0.0 0
M  V30 12 C 1.0154 -5.3364 0.0 0
M  V30 13 C 1.0154 -7.0684 0.0 0
M  V30 14 C -3.4845 -4.4703 0.0 0
M  V30 15 O -0.4845 -4.4703 0.0 0
M  V30 16 C -1.9845 -3.6043 0.0 0
M  V30 17 C 1.5154 -6.2024 0.0 0
M  V30 18 C 1.6845 -4.5932 0.0 0
M  V30 19 C -4.4845 -4.4703 0.0 0
M  V30 20 C -2.9845 -3.6043 0.0 0
M  V30 21 O -1.4845 -2.7383 0.0 0
M  V30 22 N 2.4935 -5.9945 0.0 0
M  V30 23 C 2.598 -5.0 0.0 0
M  V30 24 O -4.9845 -5.3364 0.0 0
M  V30 25 O -4.9845 -3.6043 0.0 0
M  V30 26 O -3.4845 -2.7383 0.0 0
M  V30 27 C 3.4641 -4.4999 0.0 0
M  V30 28 O 4.3301 -4.9999 0.0 0
M  V30 29 N 3.4641 -3.5 0.0 0
M  V30 30 C 4.3301 -3.0 0.0 0
M  V30 31 C 2.598 -2.9999 0.0 0
M  V30 32 C 4.3301 -2.0 0.0 0
M  V30 33 C 2.598 -1.9999 0.0 0
M  V30 34 N 3.4641 -1.5 0.0 0
M  V30 35 C 3.4641 -0.4999 0.0 0
M  V30 36 N 4.3301 0.0 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 C 4.3301 1.0 0.0 0
M  V30 39 N 1.732 -0.5 0.0 0
M  V30 40 C 2.598 1.0 0.0 0
M  V30 41 C 3.4641 1.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 0.866 1.0 0.0 0
M  V30 44 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 2 37 40
M  V30 40 2 38 41
M  V30 41 1 39 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 13 17
M  V30 45 1 16 20
M  V30 46 1 22 23
M  V30 47 1 33 34
M  V30 48 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecPvIH@LJch\VXDIGBnaim`@cIICMEDdhiideD[MDeeDhdXXEyeTtCCrJmTEATUTmSUU@PUEP@@@ !BmGos^}_|bOsWoWx@u?q~Oxc|upKWo]^}_`CWoWx@_c}ozhc|u?sW@f~ex|^HoWx@_`@?_kvHo]\?_osWo]^}u?sWo]_|us}~o]^}bKwWOwx?_kwWoX`

>  <Molecule Name>
BTM04728

>  <Molecule Name 2>
BTM04728

>  <InChI>
InChI=1S/C28H37N6O9S/c1-15(2)30-19-5-4-8-29-25(19)32-9-11-33(12-10-32)26(38)20-14-16-13-17(6-7-18(16)31-20)34(44(3,41)42)27-23(37)21(35)22(36)24(43-27)28(39)40/h4-8,13-15,21-24,27,30-31,34-37H,9-12H2,1-3H3,(H,39,40)

>  <InChiKey>
MFTAHRJELLNCFB-UHFFFAOYSA-N

>  <SMILES>
C=1(N2CCN(CC2)C(C3=CC4=CC([NH](S(C)(=O)=O)C5OC(C(O)C(O)C5O)C(O)=O)=CC=C4N3)=O)C(=CC=CN1)NC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H37N6O9S

>  <Major_Isotope_Mass>
633.234273

>  <ALogP>
-0.6812

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04728

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WHBIGIKBNXZKFE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N2CCN(CC2)C(C3=CC4=CC(NS(C)(=O)=O)=CC=C4N3)=O)C(=CC=CN1)NC(C)C

>  <Precursor_InChI>
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

>  <Precursor_InChIKey>
WHBIGIKBNXZKFE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
456.1943

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -4.4999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 -4.9999 0.0 0
M  V30 14 C 4.3301 -4.9999 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 2.598 -5.9999 0.0 0
M  V30 17 C 4.3301 -5.9999 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 3.4641 -6.4999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 8
M  V30 31 1 10 12
M  V30 32 1 17 19
M  V30 33 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghPI@@@NGLfemckdfYY_eU{YmecbSPIKjYhJB@`bjjfhH@@ !B_`BH@m\B_`BHoWx@upJH@h`BupJHoWx@uwvH@m\BupJHo]]}BOq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM04729

>  <Molecule Name 2>
BTM04729

>  <InChI>
InChI=1S/C21H20O9/c22-13-9-14(10-4-2-1-3-5-10)29-15-8-11(6-7-12(13)15)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-8,14,16-19,21,23-25H,9H2,(H,26,27)

>  <InChiKey>
UEJIGELLVFMCDJ-UHFFFAOYSA-N

>  <SMILES>
C=12OC(C3=CC=CC=C3)CC(C1C=CC(=C2)OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O9

>  <Major_Isotope_Mass>
416.110732

>  <ALogP>
1.1577

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04729

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SWAJPHCXKPCPQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12OC(C3=CC=CC=C3)CC(C1C=CC(=C2)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2

>  <Precursor_InChIKey>
SWAJPHCXKPCPQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
240.0786

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.5467 -1.7024 0.0 0 CHG=1 CFG=2
M  V30 2 C 6.5467 -1.7024 0.0 0
M  V30 3 C 8.0467 -0.8364 0.0 0
M  V30 4 C 8.0467 -2.5684 0.0 0
M  V30 5 C 6.0467 -0.8364 0.0 0
M  V30 6 C 6.0467 -2.5684 0.0 0
M  V30 7 C 9.0467 -0.8364 0.0 0
M  V30 8 C 5.0467 -0.8364 0.0 0
M  V30 9 C 5.0467 -2.5684 0.0 0
M  V30 10 C 9.5467 0.0296 0.0 0
M  V30 11 N 4.3776 -0.0932 0.0 0
M  V30 12 C 4.5467 -1.7024 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 N 3.5686 -1.4945 0.0 0
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 9 12
M  V30 20 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flepbDEV\FH@`DyIEEdeBeeLKQkUAAPuME@E@@ !Bu?rH?Gx?uwu~@Ha}u?sW@hc|kvU~@ALXk~h?_kvH?H`?_kvH

>  <Molecule Name>
BTM04730

>  <Molecule Name 2>
BTM04730

>  <InChI>
InChI=1S/C13H17N3O2S/c1-4-7-19(3)9-5-6-10-11(8-9)15-12(14-10)16-13(17)18-2/h5-6,8H,4,7H2,1-3H3,(H-,14,15,16,17)/p+1

>  <InChiKey>
ZKMWBMPDLJPHDY-UHFFFAOYSA-O

>  <SMILES>
COC(NC=1NC=2C(=CC(=CC2)[S+](CCC)C)N1)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18N3O2S

>  <Major_Isotope_Mass>
280.111973

>  <ALogP>
1.3983

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04730

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HXHWSAZORRCQMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC(NC=1NC=2C(=CC(=CC2)SCCC)N1)=O

>  <Precursor_InChI>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

>  <Precursor_InChIKey>
HXHWSAZORRCQMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
265.0884

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.0621 1.0 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 6.9282 -0.4999 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 6.9282 -1.4999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 I 4.3301 -1.9999 0.0 0
M  V30 10 C 6.0621 -1.9999 0.0 0
M  V30 11 C 7.7942 -1.9999 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 O 7.7942 -2.9999 0.0 0
M  V30 14 C 8.6602 -1.4999 0.0 0
M  V30 15 N 1.732 -0.5 0.0 0 CHG=1
M  V30 16 C 9.5737 -1.9067 0.0 0
M  V30 17 C 8.7647 -0.5054 0.0 0
M  V30 18 C 1.732 0.4999 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 10.2429 -1.1635 0.0 0
M  V30 22 C 9.8828 -2.8577 0.0 0
M  V30 23 O 9.7429 -0.2975 0.0 0
M  V30 24 C 8.0216 0.1636 0.0 0
M  V30 25 O 2.598 0.9999 0.0 0
M  V30 26 C 0.866 0.9999 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 C 0.866 -2.0 0.0 0
M  V30 29 C 11.221 -1.3715 0.0 0
M  V30 30 C 10.8609 -3.0657 0.0 0
M  V30 31 C 8.2295 1.1418 0.0 0
M  V30 32 C 2.598 1.9999 0.0 0
M  V30 33 O 0.0 0.4999 0.0 0
M  V30 34 C 0.866 2.0 0.0 0
M  V30 35 C 11.53 -2.3225 0.0 0
M  V30 36 C 7.4864 1.8109 0.0 0
M  V30 37 C 3.4641 2.5 0.0 0
M  V30 38 C 1.732 2.4999 0.0 0
M  V30 39 O 0.0 2.5 0.0 0
M  V30 40 C 7.6943 2.789 0.0 0
M  V30 41 O 4.3301 2.0 0.0 0
M  V30 42 O 3.4641 3.4999 0.0 0
M  V30 43 O 1.732 3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 21 29
M  V30 29 2 22 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 26 34
M  V30 34 2 29 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 1 38 43
M  V30 43 1 7 10
M  V30 44 1 21 23
M  V30 45 1 30 35
M  V30 46 1 34 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emWXIDHGBCFa`VQYUPJpRl\gHhhdhdXmEHhhhdedh\ilhfIBfkdXZXHJJZfhJj`jbjfbH@@ !BZn}@FTl{E@RZ[~joIZA@fPl{rslTAE|fzn|ehJBedr_SfAPD}yu~opc|sB^?_c?q\iA@fY]\BGtH_WtwLy`@mcNXBOr?_c?q\iArdGtw]\?SfMNX

>  <Molecule Name>
BTM04731

>  <Molecule Name 2>
BTM04731

>  <InChI>
InChI=1S/C31H37I2NO9/c1-4-7-11-22-23(18-10-8-9-12-21(18)42-22)24(35)17-15-19(32)28(20(33)16-17)41-14-13-34(5-2,6-3)30-27(38)25(36)26(37)29(43-30)31(39)40/h8-10,12,15-16,25-27,29-30,36-38H,4-7,11,13-14H2,1-3H3/p+1

>  <InChiKey>
IMYHGLCOGOSGDF-UHFFFAOYSA-O

>  <SMILES>
C1=CC=C2C(=C1)OC(CCCC)=C2C(=O)C3=CC(I)=C(OCC[N+](CC)(CC)C4OC(C(O)=O)C(C(C4O)O)O)C(I)=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H38I2NO9

>  <Major_Isotope_Mass>
822.063603

>  <ALogP>
2.0306

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04731

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)OC(CCCC)=C2C(=O)C3=CC(I)=C(OCCN(CC)CC)C(I)=C3

>  <Precursor_InChI>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

>  <Precursor_InChIKey>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
645.0236

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 C 12.9903 8.2499 0.0 0
M  V30 10 I 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 6.0 0.0 0
M  V30 12 C 11.6913 1.4999 0.0 0
M  V30 13 C 7.7942 3.75 0.0 0
M  V30 14 C 14.2894 8.9999 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0
M  V30 16 O 7.7942 2.25 0.0 0
M  V30 17 C 6.4951 4.5 0.0 0
M  V30 18 N 14.2894 10.4999 0.0 0
M  V30 19 N 12.9903 -0.75 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 C 6.3383 5.9917 0.0 0
M  V30 22 C 5.1248 3.8898 0.0 0
M  V30 23 C 12.9903 11.2499 0.0 0
M  V30 24 C 15.5884 11.2499 0.0 0
M  V30 25 C 14.2894 0.0 0.0 0
M  V30 26 O 10.3923 -2.25 0.0 0
M  V30 27 N 9.0932 0.0 0.0 0
M  V30 28 C 4.8711 6.3036 0.0 0
M  V30 29 C 7.342 7.1065 0.0 0
M  V30 30 O 4.1211 5.0046 0.0 0
M  V30 31 C 4.813 2.4226 0.0 0
M  V30 32 C 11.6913 10.4999 0.0 0
M  V30 33 C 15.5884 12.7499 0.0 0
M  V30 34 O 14.2894 1.4999 0.0 0
M  V30 35 C 15.5884 -0.75 0.0 0
M  V30 36 C 7.7942 -0.7499 0.0 0
M  V30 37 C 4.4076 7.7302 0.0 0
M  V30 38 C 6.8785 8.533 0.0 0
M  V30 39 C 3.3864 1.9591 0.0 0
M  V30 40 C 16.8874 0.0 0.0 0
M  V30 41 C 6.4951 0.0 0.0 0
M  V30 42 C 5.4113 8.8449 0.0 0
M  V30 43 C 3.0745 0.4919 0.0 0
M  V30 44 C 18.1865 -0.75 0.0 0
M  V30 45 O 5.1961 -0.7499 0.0 0
M  V30 46 O 6.4951 1.5 0.0 0
M  V30 47 C 1.6479 0.0284 0.0 0
M  V30 48 N 18.1865 -2.25 0.0 0
M  V30 49 C 19.4855 0.0 0.0 0
M  V30 50 O 19.4855 1.4999 0.0 0
M  V30 51 O 20.7846 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 21 29
M  V30 29 1 22 30
M  V30 30 1 22 31
M  V30 31 1 23 32
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 1 25 35
M  V30 35 1 27 36
M  V30 36 1 28 37
M  V30 37 2 29 38
M  V30 38 1 31 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 2 37 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 2 41 45
M  V30 45 1 41 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 44 49
M  V30 49 2 49 50
M  V30 50 1 49 51
M  V30 51 2 8 11
M  V30 52 1 28 30
M  V30 53 1 38 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elzrIL@HdeoROIkhS[XtpJq`HdkLbbbbTRQTRfbbTTTRTrVjVRfT\xTvniefjjjijijXJihJbfjY`@@ !BOrYeHBm{EG`?Ifh_OrYeHFT`Jwl@FRm{EGajGvh_OrYeH@@YJwmMDKnkEG`?Ifh_OrYjGw|qTaBw_@y?YRAeHBm{@Adk^uMhTvagTvh_Za}RD@y?@Ad@FRm{YuLT^Fh_Jwl@FP

>  <Molecule Name>
BTM04732

>  <Molecule Name 2>
BTM04732

>  <InChI>
InChI=1S/C35H46I2N4O9S/c1-4-7-11-26-29(20-10-8-9-12-25(20)50-26)31(45)21-17-22(36)32(49-16-15-41(5-2)6-3)30(37)33(21)51-19-24(34(46)39-18-28(43)44)40-27(42)14-13-23(38)35(47)48/h8-10,12,17,22-24,33H,4-7,11,13-16,18-19,38H2,1-3H3,(H,39,46)(H,40,42)(H,43,44)(H,47,48)

>  <InChiKey>
LYOBBKDSMCUNKH-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)OC(CCCC)=C2C(=O)C=3C(C(I)=C(OCCN(CC)CC)C(I)C3)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H46I2N4O9S

>  <Major_Isotope_Mass>
952.107496

>  <ALogP>
1.4193

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04732

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0237

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)OC(CCCC)=C2C(=O)C3=CC(I)=C(OCCN(CC)CC)C(I)=C3

>  <Precursor_InChI>
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

>  <Precursor_InChIKey>
IYIKLHRQXLHMJQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
645.0236

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 O 3.8971 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0
M  V30 14 O 3.8971 -3.0 0.0 0
M  V30 15 C 2.598 2.25 0.0 0
M  V30 16 C 4.647 2.799 0.0 0
M  V30 17 C 5.397 1.4999 0.0 0
M  V30 18 C 2.598 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAp@@HIrVkIMrsZ}XeMUUUUU@@@ !B_`CW?Hc|bGu~`O@BupJH?Ha}_hA~@Gx?bOrH_UToWqY~Op

>  <Molecule Name>
BTM04733

>  <Molecule Name 2>
BTM04733

>  <InChI>
InChI=1S/C11H20O7/c1-4-11(2,3)18-10-7(14)5(12)6(13)8(17-10)9(15)16/h5-8,10,12-14H,4H2,1-3H3,(H,15,16)

>  <InChiKey>
RJIPRFPZZGFMSS-UHFFFAOYSA-N

>  <SMILES>
CC(CC)(OC1OC(C(O)=O)C(C(C1O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H20O7

>  <Major_Isotope_Mass>
264.120903

>  <ALogP>
-1.7476

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04733

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSXVEPNJUHWQHW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(CC)(O)C

>  <Precursor_InChI>
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3

>  <Precursor_InChIKey>
MSXVEPNJUHWQHW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
88.08881

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 N -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 1.5 0.0 0
M  V30 24 C -4.3301 -2.9999 0.0 0
M  V30 25 C -2.598 -2.9999 0.0 0
M  V30 26 C -6.0621 1.0 0.0 0
M  V30 27 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 2 19 21
M  V30 29 2 23 26
M  V30 30 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoPp@IE@`gMVR[efu{fYWqJRUlqkZjjj`@`JJB@@ !B_`BH@m_|u{u~@M_|b@KW?M^}_`A~@Gx?u?rHo]^}_c~H@gx?upKWoXb}bKwWo]^}bOsW?@

>  <Molecule Name>
BTM04734

>  <Molecule Name 2>
BTM04734

>  <InChI>
InChI=1S/C19H22N2O6/c22-14-15(23)17(19(25)26)27-18(16(14)24)21-13-9-5-1-3-7-11(9)20-12-8-4-2-6-10(12)13/h1,3,5,7,14-18,22-24H,2,4,6,8H2,(H,20,21)(H,25,26)

>  <InChiKey>
JPESWYWIKFTHNT-UHFFFAOYSA-N

>  <SMILES>
C1(=C2C(=NC3=C1C=CC=C3)CCCC2)NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22N2O6

>  <Major_Isotope_Mass>
374.147786

>  <ALogP>
-0.5901

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04734

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YLJREFDVOIBQDA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C2C(=NC3=C1C=CC=C3)CCCC2)N

>  <Precursor_InChI>
InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)

>  <Precursor_InChIKey>
YLJREFDVOIBQDA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.1156

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.2225 4.5795 0.0 0
M  V30 2 C 3.2714 4.8885 0.0 0
M  V30 3 C 2.5283 4.2193 0.0 0
M  V30 4 C 3.0635 5.8666 0.0 0
M  V30 5 C 2.7362 3.2412 0.0 0
M  V30 6 C 1.5772 4.5284 0.0 0
M  V30 7 C 2.1124 6.1756 0.0 0
M  V30 8 N 3.7077 3.0041 0.0 0
M  V30 9 C 1.9451 2.6295 0.0 0
M  V30 10 C 1.3693 5.5065 0.0 0
M  V30 11 C 4.128 2.0968 0.0 0
M  V30 12 C 1.9301 1.6296 0.0 0
M  V30 13 C 1.0866 3.1424 0.0 0
M  V30 14 C 3.6807 1.2024 0.0 0
M  V30 15 N 2.7026 0.9945 0.0 0
M  V30 16 C 1.0567 1.1426 0.0 0
M  V30 17 C 0.2132 2.6554 0.0 0
M  V30 18 N 4.1807 0.3364 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 0.1983 1.6555 0.0 0
M  V30 21 Cl -0.6451 3.1683 0.0 0
M  V30 22 N 3.5116 -0.4067 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 O -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 O 0.866 -2.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -2.598 0.0 0.0 0
M  V30 32 C -1.732 -1.4999 0.0 0
M  V30 33 O -0.866 -2.9999 0.0 0
M  V30 34 O -2.598 1.0 0.0 0
M  V30 35 O -3.4641 -0.4999 0.0 0
M  V30 36 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 7 10
M  V30 37 1 14 15
M  V30 38 1 17 20
M  V30 39 2 19 22
M  V30 40 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQRND@NGHjnic`XT\PH`jHrJJIQYSJIIIJiQJJYQLRVNAYIUW_PPLPTCEUUUTtPp@@ !BM{u~os^|BGvw_[^}D[~h[C^|aJl`IUe@@MXJKxSdaNRTnt@YVTAYPEAR~IR`i_bTFPA`iPPTqe}xyIe@XJV`I^?jAIPDE@

>  <Molecule Name>
BTM04735

>  <Molecule Name 2>
BTM04735

>  <InChI>
InChI=1S/C23H20Cl2N4O7/c24-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)25)26-8-15-27-28-16(29(14)15)9-35-23-20(32)18(30)19(31)21(36-23)22(33)34/h1-7,18-21,23,30-32H,8-9H2,(H,33,34)

>  <InChiKey>
RDLSZWLBSGMZJL-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3N4C(CN2)=NN=C4COC5OC(C(O)=O)C(C(C5O)O)O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H20Cl2N4O7

>  <Major_Isotope_Mass>
534.070904

>  <ALogP>
1.9808

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04735

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BHUYWUDMVCLHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3N4C(CN2)=NN=C4CO)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2

>  <Precursor_InChIKey>
BHUYWUDMVCLHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.0388

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.3337 6.8692 0.0 0
M  V30 2 C 4.9071 7.3327 0.0 0
M  V30 3 C 3.7924 6.329 0.0 0
M  V30 4 C 4.5953 8.8 0.0 0
M  V30 5 C 4.1043 4.8618 0.0 0
M  V30 6 C 2.3658 6.7926 0.0 0
M  V30 7 C 3.1687 9.2635 0.0 0
M  V30 8 N 5.5615 4.5062 0.0 0
M  V30 9 C 2.9177 3.9442 0.0 0
M  V30 10 C 2.054 8.2598 0.0 0
M  V30 11 C 6.192 3.1452 0.0 0
M  V30 12 C 2.8952 2.4444 0.0 0
M  V30 13 C 1.63 4.7136 0.0 0
M  V30 14 C 5.5211 1.8036 0.0 0
M  V30 15 N 4.0539 1.4917 0.0 0
M  V30 16 C 1.5851 1.7139 0.0 0
M  V30 17 C 0.3199 3.9831 0.0 0
M  V30 18 N 6.2711 0.5046 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 0.2974 2.4833 0.0 0
M  V30 21 Cl -0.9677 4.7525 0.0 0
M  V30 22 N 5.2674 -0.6101 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 1.299 0.0 0.0 0
M  V30 25 S 0.0 -0.75 0.0 0
M  V30 26 O -0.7499 0.549 0.0 0
M  V30 27 O 0.7499 -2.049 0.0 0
M  V30 28 O -1.299 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 7 10
M  V30 29 1 14 15
M  V30 30 1 17 20
M  V30 31 2 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcHS@NNcWlu{ADEbAaFQQQJKJYQIIIUJQdkNCeMXHFHJAbjebD@@ !BM{u~os^|BGvw_[^}D[~h[C^|aJl`qUe@@MXJKxSdaNRTnt@YVTAYPEAR~IR`i_bTQpqB\JBe

>  <Molecule Name>
BTM04736

>  <Molecule Name 2>
BTM04736

>  <InChI>
InChI=1S/C17H12Cl2N4O4S/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(23(14)15)9-27-28(24,25)26/h1-7H,8-9H2,(H,24,25,26)

>  <InChiKey>
NMCXECKJFUQGKC-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3N4C(CN2)=NN=C4COS(O)(=O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H12Cl2N4O4S

>  <Major_Isotope_Mass>
437.995631

>  <ALogP>
3.5767

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04736

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BHUYWUDMVCLHND-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3N4C(CN2)=NN=C4CO)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C17H12Cl2N4O/c18-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)19)20-8-15-21-22-16(9-24)23(14)15/h1-7,24H,8-9H2

>  <Precursor_InChIKey>
BHUYWUDMVCLHND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
358.0388

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZLheYJuUUUPDD@@@ !BBKtH_Gx?MwvHO_y?bGr~os\}bCtHO]]|_c|wOWz?uwsWOXb}MswW_@

>  <Molecule Name>
BTM04737

>  <Molecule Name 2>
BTM04737

>  <InChI>
InChI=1S/C14H18O7/c1-7-4-2-3-5-8(7)6-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-5,9-12,14-17H,6H2,1H3,(H,18,19)

>  <InChiKey>
IURIBWDNSAFJMV-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)C)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04737

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPNGNIFUDRPBFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)C)CO

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
XPNGNIFUDRPBFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPyQQKSVj@`@@ !BmGos^}_|b@KWo]_|u{u~@E\B_c?W@gx@

>  <Molecule Name>
BTM04738

>  <Molecule Name 2>
BTM04738

>  <InChI>
InChI=1S/C8H10O4S/c1-7-4-2-3-5-8(7)6-12-13(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

>  <InChiKey>
AUKMJEJKSWPQNL-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)C)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.6629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04738

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XPNGNIFUDRPBFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)C)CO

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
XPNGNIFUDRPBFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 -1.9999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 4.3301 -2.9999 0.0 0
M  V30 8 N 3.4641 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 C 3.4641 -3.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 5.1961 1.5 0.0 0
M  V30 15 C 2.598 -3.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 F 4.1961 2.4999 0.0 0
M  V30 20 F 5.1961 3.5 0.0 0
M  V30 21 F 6.1961 2.5 0.0 0
M  V30 22 N 0.0 -0.5 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 N -1.732 -1.4999 0.0 0
M  V30 28 C -2.598 -1.9999 0.0 0
M  V30 29 C -2.598 -2.9999 0.0 0
M  V30 30 O -3.4641 -3.4999 0.0 0
M  V30 31 C -3.4641 -4.4999 0.0 0
M  V30 32 O -4.3301 -4.9999 0.0 0
M  V30 33 C -2.598 -4.9999 0.0 0
M  V30 34 C -4.3301 -5.9999 0.0 0
M  V30 35 O -1.732 -4.5 0.0 0
M  V30 36 C -2.598 -5.9999 0.0 0
M  V30 37 C -5.1961 -6.4999 0.0 0
M  V30 38 C -3.4641 -6.4999 0.0 0
M  V30 39 O -1.732 -6.5 0.0 0
M  V30 40 O -6.0621 -5.9999 0.0 0
M  V30 41 O -5.1961 -7.4999 0.0 0
M  V30 42 O -3.4641 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 6 8
M  V30 43 1 10 14
M  V30 44 1 12 15
M  V30 45 1 26 27
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeW\NB@NJekodV^QYP@aJPrdBiCIEEEDdelliEXdldeDhieEQqIYhyLmcSPA@DEUUUUUUUSTE@@@ !BepKH@gy@e{u~PLb}r@JW@i\Br@KH@gy@e{wHo\`BepI~PI^}l?ct~L`B_dCHo\`Br@KHo\`B_dCH@gy@U?ph@gy@rCu~@I\BJ@KH@i^}_dC~P@

>  <Molecule Name>
BTM04739

>  <Molecule Name 2>
BTM04739

>  <InChI>
InChI=1S/C28H34F3N3O7S/c29-28(30,31)17-6-7-21-19(16-17)34(18-4-1-2-5-20(18)42-21)9-3-8-32-10-12-33(13-11-32)14-15-40-27-24(37)22(35)23(36)25(41-27)26(38)39/h1-2,4-7,16,22-25,27,35-37H,3,8-15H2,(H,38,39)

>  <InChiKey>
FPAXYGQWHAIDFV-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)N(CCCN3CCN(CCOC4OC(C(O)=O)C(C(C4O)O)O)CC3)C=5C(S2)=CC=C(C(F)(F)F)C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H34F3N3O7S

>  <Major_Isotope_Mass>
613.206956

>  <ALogP>
2.6954

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04739

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)N(CCCN3CCN(CCO)CC3)C=4C(S2)=CC=C(C(F)(F)F)C4

>  <Precursor_InChI>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

>  <Precursor_InChIKey>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
437.1748

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 N 0.0 -0.5 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 N -1.732 -1.4999 0.0 0
M  V30 14 C -2.598 -1.9999 0.0 0
M  V30 15 C -2.598 -2.9999 0.0 0
M  V30 16 C -3.4641 -3.4999 0.0 0
M  V30 17 N -3.4641 -4.4999 0.0 0
M  V30 18 C -4.3301 -4.9999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 C -4.3301 -5.9999 0.0 0
M  V30 21 C -5.1961 -4.4999 0.0 0
M  V30 22 C -2.598 -5.9999 0.0 0
M  V30 23 C -1.732 -4.5 0.0 0
M  V30 24 S -3.4641 -6.4999 0.0 0
M  V30 25 C -5.1961 -6.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 27 C -1.732 -6.5 0.0 0
M  V30 28 C -0.866 -5.0 0.0 0
M  V30 29 C -6.0621 -5.9999 0.0 0
M  V30 30 C -6.9282 -4.4999 0.0 0
M  V30 31 C -0.866 -6.0 0.0 0
M  V30 32 F -7.4282 -5.366 0.0 0
M  V30 33 F -7.7942 -3.9999 0.0 0
M  V30 34 F -6.4282 -3.6339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 12 13
M  V30 35 1 22 24
M  V30 36 1 26 29
M  V30 37 1 28 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZ\BJ@NC@hDLB@@chH~d@YBFPrRPyJIKIIQQQQIYHrZFU]SG[OKUUUUU@D@DUT@@@ !BOrfUXGy?|GrwoWy?m{vwoGy?m{vwoWy?m{u~_{^}_g~woPb}_g~w_Gy?|Gspo[^}m{wpo_B}mwrw_OA|m{vKNMPx

>  <Molecule Name>
BTM04740

>  <Molecule Name 2>
BTM04740

>  <InChI>
InChI=1S/C22H26F3N3O4S2/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)33-21)9-3-8-26-10-12-27(13-11-26)14-15-32-34(29,30)31/h1-2,4-7,16H,3,8-15H2,(H,29,30,31)

>  <InChiKey>
JJPGVMAWHYFNLS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)N(CCCN3CCN(CCOS(O)(=O)=O)CC3)C=4C(S2)=CC=C(C(F)(F)F)C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H26F3N3O4S2

>  <Major_Isotope_Mass>
517.131683

>  <ALogP>
4.2913

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04740

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)N(CCCN3CCN(CCO)CC3)C=4C(S2)=CC=C(C(F)(F)F)C4

>  <Precursor_InChI>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

>  <Precursor_InChIKey>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
437.1748

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.4504 -6.6483 0.0 0
M  V30 2 C 6.1196 -5.9051 0.0 0
M  V30 3 O 7.0977 -6.113 0.0 0
M  V30 4 C 5.8106 -4.9541 0.0 0
M  V30 5 O 6.4797 -4.2109 0.0 0
M  V30 6 C 4.8324 -4.7461 0.0 0
M  V30 7 C 6.1707 -3.2599 0.0 0
M  V30 8 O 4.1633 -5.4893 0.0 0
M  V30 9 C 4.5234 -3.7951 0.0 0
M  V30 10 O 6.8398 -2.5167 0.0 0
M  V30 11 C 5.1925 -3.0519 0.0 0
M  V30 12 O 3.5452 -3.5872 0.0 0
M  V30 13 C 6.5308 -1.5657 0.0 0
M  V30 14 O 4.8835 -2.1009 0.0 0
M  V30 15 C 5.5526 -1.3577 0.0 0
M  V30 16 C 7.1999 -0.8225 0.0 0
M  V30 17 C 5.2436 -0.4067 0.0 0
M  V30 18 C 6.8909 0.1284 0.0 0
M  V30 19 C 5.9128 0.3364 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 N 5.4128 1.2024 0.0 0
M  V30 22 C 4.4346 0.9945 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 N 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 18 19
M  V30 30 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoPH@Bc@`gIZloHiheELeidieBdhITTejuUUU@ASUMD@@ !BsJ\@chuOOsDlI|wO@@zMss?QKB_LItuOcT|?t\pgST}MS|rg{vVSIwz?irqOSZ\lStwQOz\l

>  <Molecule Name>
BTM04741

>  <Molecule Name 2>
BTM04741

>  <InChI>
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)

>  <InChiKey>
DRKQFNYKSNWOTC-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2C(CCNC(=O)C)=CNC2C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N2O8

>  <Major_Isotope_Mass>
394.137616

>  <ALogP>
-0.3322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04741

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MVAWJSIDNICKHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2C(CCNC(=O)C)=CNC2C=C1

>  <Precursor_InChI>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

>  <Precursor_InChIKey>
MVAWJSIDNICKHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.1055

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 I 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 7.7942 -2.0 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=2
M  V30 15 C 8.6602 -1.5 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 N 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 I 9.5262 -2.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 23 O 9.5262 0.0 0.0 0
M  V30 24 C 9.5262 0.9999 0.0 0
M  V30 25 O 10.3923 1.4999 0.0 0
M  V30 26 C 8.6602 1.4999 0.0 0
M  V30 27 C 10.3923 2.4999 0.0 0
M  V30 28 O 7.7942 1.0 0.0 0
M  V30 29 C 8.6602 2.4999 0.0 0
M  V30 30 C 11.2583 2.9999 0.0 0
M  V30 31 C 9.5262 2.9999 0.0 0
M  V30 32 O 7.7942 3.0 0.0 0
M  V30 33 O 12.1243 2.4999 0.0 0
M  V30 34 O 11.2583 3.9999 0.0 0
M  V30 35 O 9.5262 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 14 11
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 10
M  V30 36 1 16 20
M  V30 37 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZXEL@@bBjfamo`XTPJpRlRkLbbbRbTJRbafJbTTrbXd|rN^``h``jFjjjf`hKD@@ !BbKtAWrc|usvHOT`}U?r~wtc|ROq~@M\}bCuW?E_|om}H?Gz@usw~`H`}U?sWO_z?UpKWoWz@Mwu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM04742

>  <Molecule Name 2>
BTM04742

>  <InChI>
InChI=1S/C21H20I3NO10/c22-9-6-8(33-17-10(23)3-7(4-11(17)24)5-12(25)19(29)30)1-2-13(9)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-4,6,12,14-16,18,21,26-28H,5,25H2,(H,29,30)(H,31,32)/t12-,14?,15?,16?,18?,21?/m0/s1

>  <InChiKey>
YYFGGGCINNGOLE-BPIWRRPUSA-N

>  <SMILES>
C=1(C(=CC(=CC1I)C[C@@H](C(=O)O)N)I)OC2=CC(I)=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20I3NO10

>  <Major_Isotope_Mass>
826.82214

>  <ALogP>
2.0698

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04742

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=CC1I)C[C@@H](C(=O)O)N)I)OC2=CC(I)=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

>  <Precursor_InChIKey>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
650.79

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 I 6.9282 2.4999 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 9.5262 2.9999 0.0 0
M  V30 13 C 7.7942 2.9999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0 CFG=2
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 C 7.7942 3.9999 0.0 0
M  V30 17 N 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 I 10.3923 4.4999 0.0 0
M  V30 20 C 8.6602 4.4999 0.0 0
M  V30 21 O 3.4641 -1.5 0.0 0
M  V30 22 N 2.598 0.0 0.0 0
M  V30 23 O 8.6602 5.4999 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 14 11
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 7 10
M  V30 28 1 16 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmgQS@@uHUlu`kAUbZsHhhdheBdhhYmeFR}fBBbBBhZi`aY@@ !Bu?s^PA^}B@KW@e\BROu~@E^}u{w~Op`Bu?qH_Ta}_`CWo_x?B@I~O}_|ROwWo]_|_`CWoP

>  <Molecule Name>
BTM04743

>  <Molecule Name 2>
BTM04743

>  <InChI>
InChI=1S/C17H15I3N2O5/c18-10-6-9(1-2-14(10)23)27-16-11(19)3-8(4-12(16)20)5-13(21)17(26)22-7-15(24)25/h1-4,6,13,23H,5,7,21H2,(H,22,26)(H,24,25)/t13-/m0/s1

>  <InChiKey>
KBVSSFDHDMIBQB-ZDUSSCGKSA-N

>  <SMILES>
C=1(C(=CC(=CC1I)C[C@@H](C(=O)NCC(O)=O)N)I)OC2=CC(I)=C(C=C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H15I3N2O5

>  <Major_Isotope_Mass>
707.811516

>  <ALogP>
3.0354

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04743

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=CC1I)C[C@@H](C(=O)O)N)I)OC2=CC(I)=C(C=C2)O

>  <Precursor_InChI>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

>  <Precursor_InChIKey>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
650.79

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7834 -3.4612 0.0 0
M  V30 2 C 6.8053 -3.6691 0.0 0
M  V30 3 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 4 C 6.3985 -4.5826 0.0 0
M  V30 5 C 5.1961 -3.4999 0.0 0 CFG=1
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 C 6.9757 -2.5932 0.0 0
M  V30 8 C 5.404 -4.4781 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 12 C 3.4641 -3.4999 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0 CFG=2
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 4.3301 -0.9999 0.0 0
M  V30 18 C 1.732 -1.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0 CFG=2
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 3 6
M  V30 6 1 3 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=1
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 8 CFG=1
M  V30 34 1 11 10 CFG=1
M  V30 35 2 14 15
M  V30 36 1 19 20
M  V30 37 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 9 11 13 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@Bfikgo`\bbdRQfRdrvRbTTrbHxdTl\RrVNZjjjjjjjjijffDDQAHhcEd`@ !Bzb|PI^MG_e}H@mE@kD]HoTb}R@I~Wtb}RKu~Wtc|_dAHoTb}R@IHoTc|_`CHO\`B_e~H?Gy@rCuHOU\Br@KH@`

>  <Molecule Name>
BTM04744

>  <Molecule Name 2>
BTM04744

>  <InChI>
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13-,14-,15-,16-,18?,19?,20?,21?,23?,24-,25-/m0/s1

>  <InChiKey>
GLONBVCUAVPJFV-VJXPCIPFSA-N

>  <SMILES>
C[C@@]12[C@@H]3[C@H]([C@H]4[C@@](CC3)(C)C(CC4)=O)CC=C1C[C@H](CC2)OC5OC(C(C(C5O)O)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36O8

>  <Major_Isotope_Mass>
464.241018

>  <ALogP>
-1.4697

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04744

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FMGSKLZLMKYGDP-USOAJAOKSA-N

>  <Precursor_SMILE>
C[C@@]12[C@@H]3[C@H]([C@H]4[C@@](CC3)(C)C(CC4)=O)CC=C1C[C@H](CC2)O

>  <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

>  <Precursor_InChIKey>
FMGSKLZLMKYGDP-USOAJAOKSA-N

>  <Precursor_Major_Isotope_Mass>
288.2089

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=2
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -4.4999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 13 C -2.598 -5.2499 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0 CFG=2
M  V30 15 C -3.8971 -1.4999 0.0 0
M  V30 16 C -3.8971 -4.4999 0.0 0 CFG=2
M  V30 17 C -5.1961 -2.2499 0.0 0
M  V30 18 C -5.1961 -5.2499 0.0 0 CFG=1
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -6.4951 -4.4999 0.0 0 CFG=2
M  V30 21 C -5.508 -6.7172 0.0 0
M  V30 22 C -7.6099 -5.5036 0.0 0
M  V30 23 C -7.8655 -3.8898 0.0 0
M  V30 24 C -6.9998 -6.874 0.0 0
M  V30 25 O -9.0771 -5.1918 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 10 12
M  V30 26 1 14 16
M  V30 27 1 19 20
M  V30 28 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 12 14 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
figAR@HHpPX@cIIChdieDleMDiZmyNZ}VjjZjjjijfTVeY^TYe@@ !B|wbt^M^}bGwW?M]}_`CW?M\Buwu~@M\Bu?q~@Gx@_`CW?M_|_`BoiZ?jtX@SfJU`

>  <Molecule Name>
BTM04745

>  <Molecule Name 2>
BTM04745

>  <InChI>
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

>  <InChiKey>
CZWCKYRVOZZJNM-USOAJAOKSA-N

>  <SMILES>
C[C@@]12[C@@H]3[C@H]([C@H]4[C@@](CC3)(C)C(CC4)=O)CC=C1C[C@H](CC2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H28O5S

>  <Major_Isotope_Mass>
368.165745

>  <ALogP>
0.1262

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04745

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FMGSKLZLMKYGDP-USOAJAOKSA-N

>  <Precursor_SMILE>
C[C@@]12[C@@H]3[C@H]([C@H]4[C@@](CC3)(C)C(CC4)=O)CC=C1C[C@H](CC2)O

>  <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

>  <Precursor_InChIKey>
FMGSKLZLMKYGDP-USOAJAOKSA-N

>  <Precursor_Major_Isotope_Mass>
288.2089

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 N -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 N -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 25 C -5.1961 2.5 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -6.0621 3.0 0.0 0
M  V30 28 C -6.9282 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 29 1 19 23
M  V30 30 1 22 24
M  V30 31 2 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcQp@Lu@`gIZmdTtRbfRttRbaaRDiKZ}WmjjjjhJB@B`@@ !BBCvH_Gx?u{vHOWy?bGr~os]}bCtHOWx?oc|woPb}Mwq~Owx?_`@woS^}BKu~Os]|M{twoS]|

>  <Molecule Name>
BTM04746

>  <Molecule Name 2>
BTM04746

>  <InChI>
InChI=1S/C19H22N2O7/c20-13-8-4-1-2-5-9(8)21-10-6-3-7-11(12(10)13)27-19-16(24)14(22)15(23)17(28-19)18(25)26/h1-2,4-5,11,14-17,19,22-24H,3,6-7H2,(H2,20,21)(H,25,26)

>  <InChiKey>
OLAWTPGWEIPNES-UHFFFAOYSA-N

>  <SMILES>
NC=1C2=CC=CC=C2N=C3C1C(OC4OC(C(O)=O)C(C(C4O)O)O)CCC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22N2O7

>  <Major_Isotope_Mass>
390.142701

>  <ALogP>
-1.2648

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04746

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1C2=CC=CC=C2N=C3C1C(O)CCC3

>  <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)

>  <Precursor_InChIKey>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.1106

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.75 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 O -1.299 4.5 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -3.8971 -2.9999 0.0 0
M  V30 21 N -7.7942 -2.2499 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 C -6.4951 -4.4999 0.0 0
M  V30 25 O -2.598 -2.2499 0.0 0
M  V30 26 C -3.8971 -4.4999 0.0 0
M  V30 27 C -9.0932 1.5 0.0 0
M  V30 28 C -5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 9 11
M  V30 29 2 19 21
M  V30 30 2 23 27
M  V30 31 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcQp@IE@`gMVFdwKMkwLrmxeIJu\}mUUUP@PEQPP@@ !Bu{wW@gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c}~@Ha}b@KW?H`B_c~H_Wx@_`BH_]^}bGwW?Gx?

>  <Molecule Name>
BTM04747

>  <Molecule Name 2>
BTM04747

>  <InChI>
InChI=1S/C19H22N2O7/c22-11-7-3-6-10-12(11)13(8-4-1-2-5-9(8)20-10)21-18-16(25)14(23)15(24)17(28-18)19(26)27/h1-2,4-5,11,14-18,22-25H,3,6-7H2,(H,20,21)(H,26,27)

>  <InChiKey>
SLIDUNMIRLTQME-UHFFFAOYSA-N

>  <SMILES>
N(C=1C2=CC=CC=C2N=C3C1C(O)CCC3)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22N2O7

>  <Major_Isotope_Mass>
390.142701

>  <ALogP>
-1.118

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04747

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1C2=CC=CC=C2N=C3C1C(O)CCC3

>  <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)

>  <Precursor_InChIKey>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.1106

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 N 0.0 1.5 0.0 0
M  V30 13 C -1.732 1.5 0.0 0
M  V30 14 N -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -2.598 1.0 0.0 0
M  V30 17 C -1.732 2.5 0.0 0
M  V30 18 C -3.4641 1.5 0.0 0
M  V30 19 C -2.598 3.0 0.0 0
M  V30 20 C -3.4641 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 11 15
M  V30 21 1 14 16
M  V30 22 2 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbmPR@MV`cA@AFRRGQQJJFEISk^SeZjB``@`aR`@ !BPA[JK}]}_`A~O}]}bGwW?Gx?_c}~@M]}uwvH_Wx?u?sW_]]}u?p

>  <Molecule Name>
BTM04748

>  <Molecule Name 2>
BTM04748

>  <InChI>
InChI=1S/C13H14N2O4S/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(12(10)13)19-20(16,17)18/h1-2,4-5,11H,3,6-7H2,(H2,14,15)(H,16,17,18)

>  <InChiKey>
SDASMPVUYYZFQE-UHFFFAOYSA-N

>  <SMILES>
NC=1C2=CC=CC=C2N=C3C1C(OS(O)(=O)=O)CCC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O4S

>  <Major_Isotope_Mass>
294.067428

>  <ALogP>
0.3311

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04748

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1C2=CC=CC=C2N=C3C1C(O)CCC3

>  <Precursor_InChI>
InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)

>  <Precursor_InChIKey>
HLVVITIHAZBPKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.1106

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 2.598 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 C 6.0621 2.9999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 11 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 11
M  V30 33 1 12 17
M  V30 34 1 15 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@ACHljackgolbbbbbbbRQtVRafTWBf`SbTvsPADPPeUUTuA@@@ !B_e}HoU^}R@I~Wu\B_e}~PDb}U{uHoWy@U{uWoT`B_e}~Wwy__`CHOTb}U{wH@ky_bOq~PL`}RCuW@l`Br@H

>  <Molecule Name>
BTM04749

>  <Molecule Name 2>
BTM04749

>  <InChI>
InChI=1S/C21H18O11/c1-6-2-8-12(10(23)3-6)15(25)13-9(14(8)24)4-7(22)5-11(13)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)

>  <InChiKey>
MAOYOPYTXZVYON-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(O)C=C(C)C=C2C(=O)C3=CC(O)=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.0724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04749

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(O)C=C(C)C=C2C(=O)C3=CC(O)=CC(O)=C13

>  <Precursor_InChI>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

>  <Precursor_InChIKey>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.5 0.0 0
M  V30 2 C 4.3301 -2.0 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 5.1961 -3.5 0.0 0
M  V30 8 C 3.4641 -3.5 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 O 6.0621 -3.0 0.0 0
M  V30 14 C 5.1961 -4.5 0.0 0
M  V30 15 C 3.4641 -4.5 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 1.732 -3.4999 0.0 0
M  V30 18 C 4.3301 -5.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 4.3301 -6.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 11
M  V30 33 1 12 16
M  V30 34 1 15 18
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@AC@djackgolbbbbbbbrNrtRbfTWBfgcdTvsPADPBUUUTuA@@@ !B_e}HoU^}R@I~Wu\B_e}~PDb}U{uHoWy@U{uWoWy__e}~Wtb}U{uH?Gx@rCwH?Gy_bOq~PL`}RCuW@lc|rOp

>  <Molecule Name>
BTM04750

>  <Molecule Name 2>
BTM04750

>  <InChI>
InChI=1S/C21H18O11/c1-6-2-8-12(10(22)3-6)15(25)13-9(14(8)24)4-7(5-11(13)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)

>  <InChiKey>
UOVNRYPZHIVMBG-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(O)C=C(C)C=C2C(=O)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.0724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04750

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(O)C=C(C)C=C2C(=O)C3=CC(O)=CC(O)=C13

>  <Precursor_InChI>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

>  <Precursor_InChIKey>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 2.598 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 O 6.0621 2.9999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 11 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 11
M  V30 33 1 12 17
M  V30 34 1 15 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@ACHlfackgolbbbbbbbRQtVRafTWBf`SbTvsPADPPeUUTuA@@@ !B_c?WoXb}upI~Ox`B_c}~@M^}bKwWoWx@bKvHo]_|_c}~Owx?mwu~`M]}bGwW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM04751

>  <Molecule Name 2>
BTM04751

>  <InChI>
InChI=1S/C21H18O11/c1-6-2-8-13(15(25)12-9(14(8)24)4-7(22)5-10(12)23)11(3-6)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-5,16-19,21-23,26-28H,1H3,(H,29,30)

>  <InChiKey>
LBUOSEMJJMYDBZ-UHFFFAOYSA-N

>  <SMILES>
O=C1C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(C)C=C2C(=O)C4=CC(O)=CC(O)=C14

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O11

>  <Major_Isotope_Mass>
446.084911

>  <ALogP>
1.0724

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04751

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1C2=C(O)C=C(C)C=C2C(=O)C3=CC(O)=CC(O)=C13

>  <Precursor_InChI>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

>  <Precursor_InChIKey>
RHMXXJGYXNZAPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.0528

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.9772 3.2603 0.0 0
M  V30 2 C 7.4772 2.3943 0.0 0
M  V30 3 C 6.4772 2.3943 0.0 0
M  V30 4 C 7.9772 1.5283 0.0 0
M  V30 5 C 5.9772 1.5283 0.0 0
M  V30 6 C 7.4772 0.6623 0.0 0
M  V30 7 N 4.9884 1.6773 0.0 0
M  V30 8 C 6.4772 0.6623 0.0 0
M  V30 9 C 4.2553 0.9972 0.0 0
M  V30 10 C 4.6936 2.6329 0.0 0
M  V30 11 N 6.1119 -0.2685 0.0 0
M  V30 12 O 3.3245 1.3625 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 5.3738 3.366 0.0 0
M  V30 15 C 3.7187 2.8554 0.0 0
M  V30 16 C 5.1563 -0.5633 0.0 0
M  V30 17 C 6.7921 -1.0016 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 5.0791 4.3215 0.0 0
M  V30 20 C 3.424 3.811 0.0 0
M  V30 21 O 5.0073 -1.5521 0.0 0
M  V30 22 O 2.598 0.0 0.0 0
M  V30 23 C 3.4641 -1.4999 0.0 0
M  V30 24 C 4.1041 4.544 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 4.3301 -1.9999 0.0 0
M  V30 27 C 2.598 -2.0 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 1.732 -1.5 0.0 0
M  V30 30 O 2.598 -3.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 33 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 8
M  V30 34 1 13 16
M  V30 35 1 20 24
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRTAH@FEMBjikgo`PHcHhdiheEELdmDUMLhjNCOLnech@bi`jAhjjZH`@@ !BupKWoWx@upKW?@^s_`B_adZ_A?PsAzvpXLU[ry?YQl@?_dZ_Qi|sNGvHo]][rs}~@m\?_kvHo]^}upJHOwx?_`

>  <Molecule Name>
BTM04752

>  <Molecule Name 2>
BTM04752

>  <InChI>
InChI=1S/C22H21ClN2O8/c1-24-12-8-7-10(23)9-13(12)25(11-5-3-2-4-6-11)21(30)14(20(24)29)18-16(27)15(26)17(28)19(33-18)22(31)32/h2-9,14-19,26-28H,1H3,(H,31,32)

>  <InChiKey>
OAJYINIUGJDHAU-UHFFFAOYSA-N

>  <SMILES>
CN1C(=O)C(C(=O)N(C2=CC=CC=C2)C3=CC(=CC=C13)Cl)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H21ClN2O8

>  <Major_Isotope_Mass>
476.098643

>  <ALogP>
0.8078

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04752

>  <Aromatic OH-glucuronidation>
1,3-Dicarbonyl C-glucuronidation

>  <Reaction>
BTMR0181

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CXOXHMZGEKVPMT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1C(=O)CC(=O)N(C2=CC=CC=C2)C3=CC(=CC=C13)Cl

>  <Precursor_InChI>
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

>  <Precursor_InChIKey>
CXOXHMZGEKVPMT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
300.0665

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 6.4951 -3.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 N 3.8971 0.0 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 7.7942 -2.25 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 O 6.4951 1.4999 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0
M  V30 16 C 7.7942 2.2499 0.0 0
M  V30 17 O 7.7942 3.7499 0.0 0
M  V30 18 C 9.0932 1.4999 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C 10.3923 2.2499 0.0 0
M  V30 22 C 9.0932 6.0 0.0 0
M  V30 23 C 10.3923 3.75 0.0 0
M  V30 24 O 11.6913 1.4999 0.0 0
M  V30 25 O 7.7942 6.7499 0.0 0
M  V30 26 O 10.3923 6.75 0.0 0
M  V30 27 O 11.6913 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 7 8
M  V30 28 1 10 13
M  V30 29 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw`h@N@uYp\}GM^QQQJIZZJqJJYQLyHqVm@pTMUUTuD@@ !B_c~HO]\}_k~H@gz?usvHoXb}u{u~Oxa|_c?W?Hb}|Gr~wp`}uwwpoXa|om~~O?x@BCtHOP

>  <Molecule Name>
BTM04753

>  <Molecule Name 2>
BTM04753

>  <InChI>
InChI=1S/C16H15NO10/c18-7-4-6(14(22)23)17-9-5(7)2-1-3-8(9)26-16-12(21)10(19)11(20)13(27-16)15(24)25/h1-4,10-13,16,19-21H,(H,17,18)(H,22,23)(H,24,25)

>  <InChiKey>
NHNJKUURAWXBTH-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2NC(=CC(=O)C2C=CC1)C(O)=O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15NO10

>  <Major_Isotope_Mass>
381.069596

>  <ALogP>
0.0631

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04753

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2NC(=CC(=O)C2C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

>  <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0375

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 C 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 7.7942 2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 N 3.8971 1.5 0.0 0
M  V30 9 C 5.1961 3.75 0.0 0
M  V30 10 C 7.7942 3.7499 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 O 3.8971 4.4999 0.0 0
M  V30 13 C 6.4951 4.5 0.0 0
M  V30 14 O 2.598 -2.25 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 O -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.2499 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 O 1.299 -3.0 0.0 0
M  V30 21 C -1.299 -2.9999 0.0 0
M  V30 22 C -3.8971 0.0 0.0 0
M  V30 23 C -2.598 -2.2499 0.0 0
M  V30 24 O -1.299 -4.4999 0.0 0
M  V30 25 O -3.8971 1.5 0.0 0
M  V30 26 O -5.1961 -0.7499 0.0 0
M  V30 27 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 7 8
M  V30 28 1 10 13
M  V30 29 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw`h@N@uYp\}GM^QQQJIZZUQJJYQLyHqVm@pTMUUTuD@@ !B_c|HOS\}_k|H@gz?MstHoPb}u{u~Opb|_c|w?M^}_g?W?M]}?`Bw@{x?upHw?@`}u{wW_P

>  <Molecule Name>
BTM04754

>  <Molecule Name 2>
BTM04754

>  <InChI>
InChI=1S/C16H15NO10/c18-7-3-1-2-5-8(19)4-6(17-9(5)7)15(25)27-16-12(22)10(20)11(21)13(26-16)14(23)24/h1-4,10-13,16,18,20-22H,(H,17,19)(H,23,24)

>  <InChiKey>
JQOSJVSFNRTYGJ-UHFFFAOYSA-N

>  <SMILES>
OC=1C=2NC(=CC(=O)C2C=CC1)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15NO10

>  <Major_Isotope_Mass>
381.069596

>  <ALogP>
0.0631

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04754

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2NC(=CC(=O)C2C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

>  <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0375

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 7.7942 2.25 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 N 6.4951 1.5 0.0 0
M  V30 9 C 7.7942 3.7499 0.0 0
M  V30 10 C 10.3923 3.7499 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 6.4951 4.5 0.0 0
M  V30 13 C 9.0932 4.4999 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 N 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 7 8
M  V30 20 1 10 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleQP@NNAjtTyEEDheiiThsdcM@pTMSP@@ !B_c~HO]\}_k~H@gz?usvHoXb}u{u~Oxa|_c?W?M^}u?q~@M^}

>  <Molecule Name>
BTM04755

>  <Molecule Name 2>
BTM04755

>  <InChI>
InChI=1S/C12H10N2O5/c15-8-3-1-2-6-9(16)4-7(14-11(6)8)12(19)13-5-10(17)18/h1-4,15H,5H2,(H,13,19)(H,14,16)(H,17,18)

>  <InChiKey>
NLRMLEVKOPBYFC-UHFFFAOYSA-N

>  <SMILES>
OC=1C=2NC(=CC(=O)C2C=CC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H10N2O5

>  <Major_Isotope_Mass>
262.058971

>  <ALogP>
1.0287

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04755

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2NC(=CC(=O)C2C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)

>  <Precursor_InChIKey>
FBZONXHGGPHHIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
205.0375

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 N 0.0 -0.5 0.0 0 CHG=1
M  V30 17 C 0.4999 -1.366 0.0 0
M  V30 18 C -0.866 -0.9999 0.0 0
M  V30 19 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flyapDO@PSdmV}JS\lvomBTuUUUUU@@@ !B_`CW@hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_Wx?bGuUKu|V

>  <Molecule Name>
BTM04756

>  <Molecule Name 2>
BTM04756

>  <InChI>
InChI=1S/C11H21NO7/c1-12(2,3)4-5-18-11-8(15)6(13)7(14)9(19-11)10(16)17/h6-9,11,13-15H,4-5H2,1-3H3/p+1

>  <InChiKey>
SRIQSLUVVHKBPR-UHFFFAOYSA-O

>  <SMILES>
[N+](CCOC1OC(C(O)=O)C(C(C1O)O)O)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H22NO7

>  <Major_Isotope_Mass>
280.139627

>  <ALogP>
-3.2188

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04756

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](CCO)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

>  <Precursor_InChIKey>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.1075

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 N 0.0 -0.5 0.0 0 CHG=1
M  V30 9 C 0.4999 -1.366 0.0 0
M  V30 10 C -0.866 -0.9999 0.0 0
M  V30 11 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dmVBbNaLH@cirRPyJQZjj@@ !BaK_[mpAlOvp@XpAl@FL@[HRwv{\

>  <Molecule Name>
BTM04757

>  <Molecule Name 2>
BTM04757

>  <InChI>
InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1

>  <InChiKey>
WXCQAWGXWVRCGP-UHFFFAOYSA-O

>  <SMILES>
[N+](CCOS(O)(=O)=O)(C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H14NO4S

>  <Major_Isotope_Mass>
184.064354

>  <ALogP>
-1.6229

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04757

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](CCO)(C)(C)C

>  <Precursor_InChI>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

>  <Precursor_InChIKey>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
104.1075

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.629 -1.5408 0.0 0
M  V30 2 C 6.0412 -0.7318 0.0 0
M  V30 3 C 6.448 0.1816 0.0 0
M  V30 4 C 5.0467 -0.8364 0.0 0
M  V30 5 C 7.4425 0.2861 0.0 0
M  V30 6 C 5.8602 0.9906 0.0 0
M  V30 7 N 4.3776 -0.0932 0.0 0
M  V30 8 C 4.5467 -1.7024 0.0 0
M  V30 9 C 7.8492 1.1997 0.0 0
M  V30 10 C 6.2669 1.9042 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 4.5855 0.8848 0.0 0
M  V30 13 C 3.5686 -1.4945 0.0 0
M  V30 14 C 7.2615 2.0087 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 7.6682 2.9223 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 10 14
M  V30 32 2 11 13
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXI@@F@HdbnmckglbbbbRbVJtrbTTrbdlTLFVZBPjJfjjjZF@@@ !Bx|]_cmHOpp\MLB@YoY^_[i}nSe}DuMQ[CSCHoU~NR@I~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?Dc|

>  <Molecule Name>
BTM04758

>  <Molecule Name 2>
BTM04758

>  <InChI>
InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)

>  <InChiKey>
MEFIGCPEYJZFFC-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(C)=CC2)=O)N(C(CC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)=CC1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23NO9

>  <Major_Isotope_Mass>
433.137281

>  <ALogP>
1.4398

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04758

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPSPUYADGBWSHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(C)=CC2)=O)N(C(CC(O)=O)=CC1)C

>  <Precursor_InChI>
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
UPSPUYADGBWSHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
257.1051

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.3611 -1.5408 0.0 0
M  V30 2 C 7.7733 -0.7318 0.0 0
M  V30 3 C 8.18 0.1816 0.0 0
M  V30 4 C 6.7788 -0.8364 0.0 0
M  V30 5 C 9.1746 0.2861 0.0 0
M  V30 6 C 7.5923 0.9906 0.0 0
M  V30 7 N 6.1096 -0.0932 0.0 0
M  V30 8 C 6.2788 -1.7024 0.0 0
M  V30 9 C 9.5813 1.1997 0.0 0
M  V30 10 C 7.999 1.9042 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 6.3176 0.8848 0.0 0
M  V30 13 C 5.3006 -1.4945 0.0 0
M  V30 14 C 8.9935 2.0087 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 9.4002 2.9223 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 N 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 10 14
M  V30 24 2 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPP@FIAFk\bbbbRbVJtrTeYQf`dJbijXP@@ !BiV}_fYP{Q\~K~@@NfY?on^~ytd?|B@a}b?a@fU~Yzf?KNtBYzf}@fYPDzf|

>  <Molecule Name>
BTM04759

>  <Molecule Name 2>
BTM04759

>  <InChI>
InChI=1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)

>  <InChiKey>
IYNXNYQOVKPFMM-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C=2C=CC(C)=CC2)=O)N(C(CC(=O)NCC(O)=O)=CC1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18N2O4

>  <Major_Isotope_Mass>
314.126657

>  <ALogP>
2.4054

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04759

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UPSPUYADGBWSHF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C=2C=CC(C)=CC2)=O)N(C(CC(O)=O)=CC1)C

>  <Precursor_InChI>
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

>  <Precursor_InChIKey>
UPSPUYADGBWSHF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
257.1051

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 58 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 5.397 0.0 0.0 0
M  V30 3 O 4.647 -1.299 0.0 0
M  V30 4 N 2.598 -0.75 0.0 0 VAL=4
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 2.598 -2.25 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 O 1.299 1.5 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 O 1.299 -3.0 0.0 0
M  V30 13 C 3.8971 -3.0 0.0 0
M  V30 14 C 5.1961 3.75 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C -1.299 0.0 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 19 C 1.299 -4.5 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 C 3.8971 -4.5 0.0 0
M  V30 22 C 3.8971 4.5 0.0 0
M  V30 23 C -2.598 -0.75 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C 0.0 -5.25 0.0 0
M  V30 26 C 2.598 -5.25 0.0 0
M  V30 27 O 5.1961 -5.25 0.0 0
M  V30 28 O -3.8971 0.0 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 O -1.299 -4.5 0.0 0
M  V30 31 O 0.0 -6.75 0.0 0
M  V30 32 O 2.598 -6.75 0.0 0
M  V30 33 C -5.1961 -0.75 0.0 0
M  V30 34 C -3.8971 -3.0 0.0 0
M  V30 35 C -3.8971 -4.5 0.0 0
M  V30 36 C -5.1106 -5.3816 0.0 0
M  V30 37 C -2.6835 -5.3816 0.0 0
M  V30 38 C -4.6471 -6.8082 0.0 0
M  V30 39 C -6.5778 -5.0698 0.0 0
M  V30 40 N -3.1471 -6.8082 0.0 0
M  V30 41 C -5.6508 -7.9229 0.0 0
M  V30 42 C -7.5815 -6.1845 0.0 0
M  V30 43 C -2.2654 -8.0217 0.0 0
M  V30 44 C -7.118 -7.6111 0.0 0
M  V30 45 N -9.0487 -5.8726 0.0 0
M  V30 46 C -10.0524 -6.9873 0.0 0
M  V30 47 O -9.5889 -8.4139 0.0 0
M  V30 48 O -11.5197 -6.6755 0.0 0
M  V30 49 C -12.5234 -7.7902 0.0 0
M  V30 50 C -14.0151 -7.6334 0.0 0
M  V30 51 C -12.2115 -9.2574 0.0 0
M  V30 52 C -14.6252 -9.0037 0.0 0
M  V30 53 C -13.5105 -10.0074 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 23 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 35 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 42 45
M  V30 45 1 45 46
M  V30 46 2 46 47
M  V30 47 1 46 48
M  V30 48 1 48 49
M  V30 49 1 49 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 16 22
M  V30 54 1 21 26
M  V30 55 1 24 29
M  V30 56 1 38 40
M  V30 57 1 42 44
M  V30 58 1 52 53
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eju|CH@LNSXDIMLemkgog_P@cIICEEEEEheDTimMEduEDddbieDoJbincj^Y]\ruj`Zb@j@jajjP`bfjhbH@@ !B|nCWWH@YJ{ojGqSxwr[jGrn{`Af@FZT`r{meHBn{za|T^ASxwrXT~Nh_`Af@FX@YiRBeHNh_EGcjGqSxEO`knx@Yza|`iUNg_g?p_Drg|Owp?ZT_|GspoOB}_g?poOB}cc~PthAYeCl

>  <Molecule Name>
BTM04760

>  <Molecule Name 2>
BTM04760

>  <InChI>
InChI=1S/C37H42N3O12S/c1-20-8-4-7-11-29(20)53(48,49)40(35-32(43)30(41)31(42)33(52-35)36(45)46)34(44)22-13-12-21(28(17-22)50-3)16-23-19-39(2)27-15-14-24(18-26(23)27)38-37(47)51-25-9-5-6-10-25/h4,7-8,11-15,17-19,25,30-33,35,40-43H,5-6,9-10,16H2,1-3H3,(H,38,47)(H,45,46)

>  <InChiKey>
AULOIYKCEWLDBO-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC=C1S([NH](C(C2=CC(=C(C=C2)CC=3C=4C=C(C=CC4N(C3)C)NC(OC5CCCC5)=O)OC)=O)C6OC(C(O)C(O)C6O)C(O)=O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H42N3O12S

>  <Major_Isotope_Mass>
752.24892

>  <ALogP>
1.7304

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04760

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YEEZWCHGZNKEEK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC=C1S(NC(C2=CC(=C(C=C2)CC=3C=4C=C(C=CC4N(C3)C)NC(OC5CCCC5)=O)OC)=O)(=O)=O)C

>  <Precursor_InChI>
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

>  <Precursor_InChIKey>
YEEZWCHGZNKEEK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
575.209

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 F 7.2942 3.866 0.0 0
M  V30 7 F 8.6602 3.4999 0.0 0
M  V30 8 F 8.2942 2.1339 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 N 7.7942 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 10.3923 -0.5 0.0 0
M  V30 21 O 9.5262 1.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpp`AFkjvR}F@HiHLdNRFRIJQRjJ[IJJVUUUSMUMS@@@ !BuwvH_]\Bb@KW__MxmGbH_Wx@bOrH@m\B_`BH_Wx@b@KW@ha}uwu~@Gx?b@I~@Ha}

>  <Molecule Name>
BTM04761

>  <Molecule Name 2>
BTM04761

>  <InChI>
InChI=1S/C12H18F3N3O6S/c13-12(14,15)5-25-4-7(10(22)17-3-9(20)21)18-8(19)2-1-6(16)11(23)24/h6-7H,1-5,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
FAKJQFCUPSNKLT-UHFFFAOYSA-N

>  <SMILES>
C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18F3N3O6S

>  <Major_Isotope_Mass>
389.086841

>  <ALogP>
-1.5564

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04761

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYXIKYKBLDZZNW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCl)(F)(F)F

>  <Precursor_InChI>
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2

>  <Precursor_InChIKey>
CYXIKYKBLDZZNW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.9797

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 O -1.732 2.5 0.0 0
M  V30 14 C -2.598 1.0 0.0 0
M  V30 15 C -2.598 3.0 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -3.4641 1.5 0.0 0
M  V30 18 C -2.598 4.0 0.0 0
M  V30 19 C -3.4641 2.5 0.0 0
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 O -1.732 4.5 0.0 0
M  V30 22 O -3.4641 4.5 0.0 0
M  V30 23 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HYhwlejwHihhddhUELhaJBehHHjjjZH@@ !BR@KHoWy@e?qH@e\}_hA~`I_|R@IH@gx@esvW_Oy_uwr~PI\}UsuH@i_|e?p

>  <Molecule Name>
BTM04762

>  <Molecule Name 2>
BTM04762

>  <InChI>
InChI=1S/C13H14O10/c14-4-1-2-6(5(3-4)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

>  <InChiKey>
YMTKHYRBSOTLTP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)O)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.8933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04762

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)O)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 O -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -3.4999 0.0 0
M  V30 13 O 0.0 -4.4999 0.0 0
M  V30 14 C 0.866 -3.0 0.0 0
M  V30 15 C 0.866 -5.0 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 0.866 -6.0 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 O 2.598 -3.0 0.0 0
M  V30 21 O 0.0 -6.4999 0.0 0
M  V30 22 O 1.732 -6.5 0.0 0
M  V30 23 O 2.598 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HXhwlejuInYwYYmdT`iZB@jjjfb@@ !B_c~HoS\}_k?W_Hb}MstwO]]|uwpwO_y?upHwoWx@mwu~O}_|MpHHoS^}M{t

>  <Molecule Name>
BTM04763

>  <Molecule Name 2>
BTM04763

>  <InChI>
InChI=1S/C13H14O10/c14-6-2-1-4(3-5(6)11(18)19)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

>  <InChiKey>
BCTCNBZWJFQHRF-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)OC2OC(C(O)C(O)C2O)C(O)=O)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.8933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04763

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)O)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 O 3.4641 2.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 O -0.866 -2.9999 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 12 16
M  V30 24 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HyJp\ejwHheEEDeLeLXm^\ejBhJbjZH@@ !B_hAW?H`Busu~@Db}?k}W@e_|b@JH@m^}_h@w_Tb}RKu~wu\BupJHo]^}U{t

>  <Molecule Name>
BTM04764

>  <Molecule Name 2>
BTM04764

>  <InChI>
InChI=1S/C13H14O10/c14-4-1-2-6(15)5(3-4)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13-18H,(H,19,20)

>  <InChiKey>
YAGJPDZXQJULAP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)O)O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.8933

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04764

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)O)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 O 2.598 -2.2499 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 O 7.7942 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~J@D@]MtfVVVu[Z`hFH@@ !Bu?q~@M^}b@I~O}\B_`BHo]]}uwwW?Hc|u?sW?@

>  <Molecule Name>
BTM04765

>  <Molecule Name 2>
BTM04765

>  <InChI>
InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

>  <InChiKey>
FBFATOOJCPDQOZ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC(=C1)O)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO5

>  <Major_Isotope_Mass>
211.048072

>  <ALogP>
0.0723

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04765

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC(=C1)O)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 C 9.0932 1.5 0.0 0
M  V30 3 C 7.7942 3.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 6.4951 4.5 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 O 10.3923 -2.25 0.0 0
M  V30 10 N 11.6913 0.0 0.0 0
M  V30 11 O 6.4951 1.5 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 14.2894 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 O 15.5884 -0.75 0.0 0
M  V30 18 O 14.2894 1.5 0.0 0
M  V30 19 N 2.598 -2.25 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 O 1.299 1.5 0.0 0
M  V30 22 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffupr@JRRIPXej@HrQISJJ[IJJVUUSMUMS@@@ !Buwu~@Gx?b@KW_Xa}u?q~Oxc|_`CW_Xa}upJH@m]}_`BH_Wx?u?q~@M]}

>  <Molecule Name>
BTM04766

>  <Molecule Name 2>
BTM04766

>  <InChI>
InChI=1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

>  <InChiKey>
HMFDVPSBWOHOAP-UHFFFAOYSA-N

>  <SMILES>
C(C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21N3O6S

>  <Major_Isotope_Mass>
335.115106

>  <ALogP>
-2.3134

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04766

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVTICUPFWKNHNG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)I

>  <Precursor_InChI>
InChI=1S/C2H5I/c1-2-3/h2H2,1H3

>  <Precursor_InChIKey>
HVTICUPFWKNHNG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
155.9435

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2201 -5.2742 0.0 0
M  V30 2 C 3.9151 -4.5208 0.0 0
M  V30 3 O 2.61 -5.2742 0.0 0
M  V30 4 C 3.9151 -3.0138 0.0 0
M  V30 5 O 2.7175 -2.1495 0.0 0
M  V30 6 C 5.2201 -2.2604 0.0 0
M  V30 7 C 2.61 -0.7534 0.0 0
M  V30 8 O 6.5252 -3.0138 0.0 0
M  V30 9 C 5.2201 -0.7534 0.0 0
M  V30 10 O 1.2904 -0.1344 0.0 0
M  V30 11 C 3.9151 0.0 0.0 0
M  V30 12 O 6.5252 0.0 0.0 0
M  V30 13 C 0.0 -0.7534 0.0 0 CFG=2
M  V30 14 O 3.9151 1.5069 0.0 0
M  V30 15 C 1.2638 -1.5742 0.0 0
M  V30 16 C -0.0788 0.7514 0.0 0 CFG=2
M  V30 17 C -1.4068 -1.2935 0.0 0
M  V30 18 C 2.372 -2.6488 0.0 0
M  V30 19 C -1.5344 1.1414 0.0 0 CFG=1
M  V30 20 C 0.9866 1.8169 0.0 0
M  V30 21 C 1.3571 0.4802 0.0 0
M  V30 22 C -2.3551 -0.1223 0.0 0
M  V30 23 C -1.9244 2.597 0.0 0 CFG=1
M  V30 24 C 0.5966 3.2725 0.0 0
M  V30 25 C -0.8589 3.6625 0.0 0 CFG=2
M  V30 26 C -3.38 2.987 0.0 0
M  V30 27 C -1.2489 5.1181 0.0 0
M  V30 28 C -3.77 4.4426 0.0 0
M  V30 29 C -2.7045 5.5081 0.0 0
M  V30 30 C -0.1833 6.1837 0.0 0
M  V30 31 C -3.0945 6.9637 0.0 0
M  V30 32 C -0.5733 7.6393 0.0 0
M  V30 33 C -2.0289 8.0293 0.0 0
M  V30 34 O -2.419 9.4849 0.0 0
M  V30 35 C -3.8746 9.8749 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 1 17 22
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 19 22 CFG=1
M  V30 37 1 25 24 CFG=1
M  V30 38 1 28 29
M  V30 39 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 16 19 23 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el^PA@@@DBNIMKH\bfbTTrVdrdVQfRfRrDTRjzFvN~AZjjjjnjjj@BjhhLWbRcTFP@ !BfuH[sWyhIIH[TgxhF|w~jBRRFuJ[TbSM?fbb@McyO\oJ~GygIIJQZ@IKILtdsRRR_f\dsRSM_f\ddbSMILtddbSMIIH

>  <Molecule Name>
BTM04767

>  <Molecule Name 2>
BTM04767

>  <InChI>
InChI=1S/C27H34O8/c1-4-27(35-25-22(30)20(28)21(29)23(34-25)24(31)32)12-10-19-18-7-5-14-13-15(33-3)6-8-16(14)17(18)9-11-26(19,27)2/h1,6,8,13,17-23,25,28-30H,5,7,9-12H2,2-3H3,(H,31,32)/t17-,18-,19+,20?,21?,22?,23?,25?,26+,27+/m1/s1

>  <InChiKey>
PBKJARPHFCABNA-MQGUWZPYSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(OC)=C4)CC[C@@]2(OC5OC(C(C(C5O)O)O)C(O)=O)C#C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34O8

>  <Major_Isotope_Mass>
486.225368

>  <ALogP>
1.0491

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04767

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMSSROKUHAOUJS-MJCUULBUSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC4=C([C@H]3CC1)C=CC(OC)=C4)CC[C@@]2(O)C#C)C

>  <Precursor_InChI>
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

>  <Precursor_InChIKey>
IMSSROKUHAOUJS-MJCUULBUSA-N

>  <Precursor_Major_Isotope_Mass>
310.1932

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZ}kXeQRuUUU@AT@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dCH@oy_rKwHo_y_R@KHoP

>  <Molecule Name>
BTM04768

>  <Molecule Name 2>
BTM04768

>  <InChI>
InChI=1S/C14H18O7/c1-6-3-4-8(5-7(6)2)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h3-5,9-12,14-17H,1-2H3,(H,18,19)

>  <InChiKey>
PXXUAIYJSHCAGA-UHFFFAOYSA-N

>  <SMILES>
C=1C(=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.7328

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04768

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C(=C(C=CC1O)C)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

>  <Precursor_InChIKey>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 N 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}ap@J`PSdmVR[efu{WTRhiZjjj`@j`@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAp?Ky_JCupO[y_RCwH?D`}

>  <Molecule Name>
BTM04769

>  <Molecule Name 2>
BTM04769

>  <InChI>
InChI=1S/C14H19NO7/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6,15H2,(H,19,20)

>  <InChiKey>
AQKVISOBVPVACA-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)CCN)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO7

>  <Major_Isotope_Mass>
313.116152

>  <ALogP>
-0.8781

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04769

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)CCN)O

>  <Precursor_InChI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

>  <Precursor_InChIKey>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.084

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^B`KaLH@cIIChdleJkT@EP@@ !BRf@@j_y?M{pH?]B|_g~H_]A}_g?po[y?|Kt

>  <Molecule Name>
BTM04770

>  <Molecule Name 2>
BTM04770

>  <InChI>
InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

>  <InChiKey>
DYDUXGMDSXJQFT-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)CCN)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11NO4S

>  <Major_Isotope_Mass>
217.040879

>  <ALogP>
0.5313

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04770

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)CCN)O

>  <Precursor_InChI>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

>  <Precursor_InChIKey>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
137.084

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6455 -0.0932 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.3147 -0.8364 0.0 0
M  V30 4 N 1.8365 -1.4945 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 2.8147 -1.7024 0.0 0
M  V30 7 C 4.3147 -0.8364 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.3147 -2.5684 0.0 0
M  V30 10 C 4.8147 -1.7024 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 4.3147 -2.5684 0.0 0
M  V30 14 O 5.8147 -1.7024 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 6.3147 -0.8364 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 F 5.4487 -0.3364 0.0 0
M  V30 23 F 6.8147 0.0296 0.0 0
M  V30 24 F 7.1807 -1.3364 0.0 0
M  V30 25 O -2.598 1.0 0.0 0
M  V30 26 O -3.4641 -0.4999 0.0 0
M  V30 27 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 4 6
M  V30 28 1 10 13
M  V30 29 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQp`LDU[qQsV@HkHMdNrBTsZljvvtsbdcAsSAAQUUUSTP@@ !Bx|]`iZsGOwy~Oxc|o]^HoXb}Ow{|uxc|bOq}upA~_]^HoS}~?M_|uxc|mGos^{vHo]^}up

>  <Molecule Name>
BTM04771

>  <Molecule Name 2>
BTM04771

>  <InChI>
InChI=1S/C14H13F3N2O7S/c15-14(16,17)26-4-1-2-5-6(3-4)27-13(18-5)19-11-9(22)7(20)8(21)10(25-11)12(23)24/h1-3,7-11,20-22H,(H,18,19)(H,23,24)

>  <InChiKey>
JPDPRSCGBDGULH-UHFFFAOYSA-N

>  <SMILES>
N(C1=NC2=C(S1)C=C(OC(F)(F)F)C=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13F3N2O7S

>  <Major_Isotope_Mass>
410.039556

>  <ALogP>
2.4583

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04771

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTALBRSUTCGOEG-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=NC2=C(S1)C=C(OC(F)(F)F)C=C2

>  <Precursor_InChI>
InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)

>  <Precursor_InChIKey>
FTALBRSUTCGOEG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.0074

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 S 7.7942 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 6.9282 2.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 8.6602 2.5 0.0 0
M  V30 19 O 7.7942 4.0 0.0 0
M  V30 20 N 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmpq@FJsKTTuZBHpDYDdeDhildhiYUUSMUMS@@@ !Bb@JH_X`BbGvH@ha}_`BH@h`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM04772

>  <Molecule Name 2>
BTM04772

>  <InChI>
InChI=1S/C12H20ClN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

>  <InChiKey>
KJTFFUUCBPMUPH-UHFFFAOYSA-N

>  <SMILES>
C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20ClN3O6S

>  <Major_Isotope_Mass>
369.076134

>  <ALogP>
-1.8986

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04772

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BZHJMEDXRYGGRV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CCl

>  <Precursor_InChI>
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2

>  <Precursor_InChIKey>
BZHJMEDXRYGGRV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
61.99232

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.29 0.0 0
M  V30 2 C -1.3089 -4.5343 0.0 0
M  V30 3 O -2.6179 -5.29 0.0 0
M  V30 4 C -1.3089 -3.0228 0.0 0
M  V30 5 O -2.5877 -2.0571 0.0 0
M  V30 6 C 0.0 -2.2671 0.0 0
M  V30 7 C -2.6179 -0.7557 0.0 0
M  V30 8 O 1.3089 -3.0228 0.0 0
M  V30 9 C 0.0 -0.7557 0.0 0
M  V30 10 O -3.9268 0.0 0.0 0
M  V30 11 C -1.3089 0.0 0.0 0
M  V30 12 O 1.3089 0.0 0.0 0
M  V30 13 C -5.2358 -0.7557 0.0 0
M  V30 14 O -1.3089 1.5114 0.0 0
M  V30 15 C -6.5447 0.0 0.0 0
M  V30 16 C -5.2358 -2.2671 0.0 0
M  V30 17 C -7.8537 -0.7557 0.0 0
M  V30 18 C -6.5447 1.5114 0.0 0
M  V30 19 C -6.5447 -3.0228 0.0 0
M  V30 20 C -3.9268 -3.0228 0.0 0
M  V30 21 C -7.8537 -2.2671 0.0 0
M  V30 22 C -5.2358 2.2671 0.0 0
M  V30 23 C -7.8537 2.2671 0.0 0
M  V30 24 C -3.9268 -4.5343 0.0 0
M  V30 25 C -2.6649 -2.5952 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikAp@@HIrVkIMrsZ}sK\IRRmUUUPDQUP@@ !B?foSUTsUcDk~ZxsUtuULMPAl?fo~ZwydSMUSRhqJ?nQSuXFdcEWLRmMJ]jmLbkyk

>  <Molecule Name>
BTM04773

>  <Molecule Name 2>
BTM04773

>  <InChI>
InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)

>  <InChiKey>
JZSJIASBMOIIKI-UHFFFAOYSA-N

>  <SMILES>
C1(C(C)C)=CC=CC(C(C)C)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26O7

>  <Major_Isotope_Mass>
354.167853

>  <ALogP>
0.5946

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04773

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C(C)C)=CC=CC(C(C)C)=C1O

>  <Precursor_InChI>
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

>  <Precursor_InChIKey>
OLBCVFGFOZPWHH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
178.1357

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 N 3.4641 1.5 0.0 0
M  V30 4 C 2.598 3.0 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 1.732 2.5 0.0 0
M  V30 7 C 2.598 3.9999 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 0.866 2.9999 0.0 0
M  V30 10 C 1.732 4.4999 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0 CHG=1
M  V30 12 C 0.866 3.9999 0.0 0
M  V30 13 C 2.598 -0.9999 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 N 0.0 4.4999 0.0 0
M  V30 17 O 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 -1.9999 0.0 0
M  V30 19 C 0.866 -1.9999 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 3.9999 0.0 0
M  V30 22 C 4.3301 -0.9999 0.0 0
M  V30 23 O 1.732 -2.4999 0.0 0
M  V30 24 C 3.4641 -2.5 0.0 0
M  V30 25 O -0.866 2.9999 0.0 0
M  V30 26 C -1.732 4.4999 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 C 4.3301 -1.9999 0.0 0
M  V30 29 O 3.4641 -3.5 0.0 0
M  V30 30 O 5.1961 0.4999 0.0 0
M  V30 31 O 6.0621 -0.9999 0.0 0
M  V30 32 O 5.1961 -2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 10 12
M  V30 33 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`X\A@HDEO@@fackgoeIrJIQIIZQJIIJFJXqRZ][MPPQUUUTuSQ@@@ !B_`CW@h`Bu{vHoWx@u?rH?Hc|u{u~@M\B|wnt^x`Bu{u~@E|VeR~Ho]_|bOsW?Gx?bOsWoWx@_`A~O}\BupH

>  <Molecule Name>
BTM04774

>  <Molecule Name 2>
BTM04774

>  <InChI>
InChI=1S/C21H31N3O8/c1-4-24(5-2,20-17(28)15(26)16(27)18(32-20)21(30)31)11-10-22-19(29)13-6-8-14(9-7-13)23-12(3)25/h6-9,15-18,20,26-28H,4-5,10-11H2,1-3H3,(H2-,22,23,25,29,30,31)/p+1

>  <InChiKey>
QBLIGOSZQRESJG-UHFFFAOYSA-O

>  <SMILES>
C(C1=CC=C(NC(=O)C)C=C1)(=O)NCC[N+](CC)(CC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32N3O8

>  <Major_Isotope_Mass>
454.21894

>  <ALogP>
-2.2661

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04774

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00050

>  <Precursor_SMILE>
C1=C(NC(=O)C)C=CC(C(=O)NCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)

>  <Precursor_InChIKey>
KEECCEWTUVWFCV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
277.179027

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 7.7942 2.25 0.0 0
M  V30 3 C 6.4951 1.5 0.0 0
M  V30 4 C 9.0932 1.5 0.0 0
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 O 7.7942 -2.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 C 9.0932 -3.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 C -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 C -1.299 -3.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 S -3.8971 -3.0 0.0 0
M  V30 22 O -4.6471 -4.299 0.0 0
M  V30 23 O -3.1471 -4.299 0.0 0
M  V30 24 N -5.1961 -2.25 0.0 0 VAL=4
M  V30 25 C -6.4951 -3.0 0.0 0
M  V30 26 C -5.1961 -0.75 0.0 0
M  V30 27 O -6.4951 -4.5 0.0 0
M  V30 28 N -7.7942 -2.25 0.0 0
M  V30 29 O -3.8971 0.0 0.0 0
M  V30 30 C -6.4951 0.0 0.0 0
M  V30 31 C -9.0932 -3.0 0.0 0
M  V30 32 C -3.8971 1.5 0.0 0
M  V30 33 O -7.7942 -0.75 0.0 0
M  V30 34 C -6.4951 1.5 0.0 0
M  V30 35 C -10.3923 -2.25 0.0 0
M  V30 36 C -9.0932 -4.5 0.0 0
M  V30 37 C -2.598 2.25 0.0 0
M  V30 38 C -5.1961 2.25 0.0 0
M  V30 39 O -7.7942 2.25 0.0 0
M  V30 40 C -11.6913 -3.0 0.0 0
M  V30 41 C -10.3923 -5.25 0.0 0
M  V30 42 O -1.299 1.5 0.0 0
M  V30 43 O -2.598 3.75 0.0 0
M  V30 44 O -5.1961 3.75 0.0 0
M  V30 45 C -11.6913 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 2 37 42
M  V30 42 1 37 43
M  V30 43 1 38 44
M  V30 44 1 40 45
M  V30 45 1 6 7
M  V30 46 1 19 20
M  V30 47 1 34 38
M  V30 48 1 41 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekP|MD@ENmaIJfec`VYU]PH`hHrJIJYQ[IQIYRFJJYJJJYIQZaaKJFdTv@Bfj`@ejZjjjjZ`h@@ !Bo]\?_osWo]^}u?sWOwz}u{vHo]\Bus}~o]\?_gwW_X`?_c}~_X`?_b?JEdB}upKWOwz}upA~_]]}b@KWOwxBbC}~_]\@_kwWoXb}b@KW@m\?_osWOwx@_`

>  <Molecule Name>
BTM04775

>  <Molecule Name 2>
BTM04775

>  <InChI>
InChI=1S/C29H37ClN3O11S/c1-43-21-12-9-17(30)15-20(21)26(37)31-14-13-16-7-10-19(11-8-16)45(41,42)33(29(40)32-18-5-3-2-4-6-18)27-24(36)22(34)23(35)25(44-27)28(38)39/h7-12,15,18,22-25,27,33-36H,2-6,13-14H2,1H3,(H,31,37)(H,32,40)(H,38,39)

>  <InChiKey>
WLCZBBLGDRYCTD-UHFFFAOYSA-N

>  <SMILES>
S([NH](C(NC1CCCCC1)=O)C2OC(C(O)C(O)C2O)C(O)=O)(C=3C=CC(=CC3)CCNC(C4=C(C=CC(=C4)Cl)OC)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H37ClN3O11S

>  <Major_Isotope_Mass>
670.183733

>  <ALogP>
-0.925

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04775

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZNNLBTZKUZBEKO-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC(NC1CCCCC1)=O)(C=2C=CC(=CC2)CCNC(C3=C(C=CC(=C3)Cl)OC)=O)(=O)=O

>  <Precursor_InChI>
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

>  <Precursor_InChIKey>
ZNNLBTZKUZBEKO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
493.1438

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -1.0 0.0 0
M  V30 2 P 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 S 6.0621 -2.0 0.0 0 CHG=1
M  V30 16 C 6.0621 -3.0 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAcDDXH@HaxNBGSdTbRTJTvfcMUP@UP@@ !BmGoWoXa}mGcW?Hc|PBgW_Wx@upKW@gx@uwwW?M^}_`@

>  <Molecule Name>
BTM04776

>  <Molecule Name 2>
BTM04776

>  <InChI>
InChI=1S/C11H18O3PS2/c1-9-8-10(6-7-11(9)17(4)5)14-15(16,12-2)13-3/h6-8H,1-5H3/q+1

>  <InChiKey>
AUUVISBRXHXBPP-UHFFFAOYSA-N

>  <SMILES>
S=P(OC1=CC(=C(C=C1)[S+](C)C)C)(OC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O3PS2

>  <Major_Isotope_Mass>
293.043498

>  <ALogP>
3.351

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04776

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNVJTZOFSHSLTO-UHFFFAOYSA-N

>  <Precursor_SMILE>
S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC

>  <Precursor_InChI>
InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3

>  <Precursor_InChIKey>
PNVJTZOFSHSLTO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
278.02

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.8711 -3.5877 0.0 0
M  V30 2 C 6.0621 -3.0 0.0 0
M  V30 3 C 6.5621 -4.5388 0.0 0
M  V30 4 C 6.0621 -1.9999 0.0 0
M  V30 5 C 5.2531 -3.5877 0.0 0
M  V30 6 C 5.5621 -4.5388 0.0 0
M  V30 7 O 6.9282 -1.5 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 5 6
M  V30 31 1 12 13
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PIH@F@hlfemck`@cIEDiXdlhhUDhieDQQhYuMTk@ATuUUSTP@@ !Bcm~_qha}ctu}uwx?b@IH__x`jCrhOOx`b@JH_Wx@b@I~Oxa}|@I~wxb}uwwp_Xc|_m}~Owx@bKvHoP

>  <Molecule Name>
BTM04777

>  <Molecule Name 2>
BTM04777

>  <InChI>
InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)19(27)29-20-16(24)14(22)15(23)17(28-20)18(25)26/h2-9,14-17,20,22-24H,1H3,(H,25,26)

>  <InChiKey>
KXXLFSMVJNYZFS-UHFFFAOYSA-N

>  <SMILES>
CC(C(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C2=CC=C(C=C2)C(=O)C3=CC=CS3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20O9S

>  <Major_Isotope_Mass>
436.082803

>  <ALogP>
1.1572

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04777

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDKGKXOCJGEUJW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C2=CC=CS2

>  <Precursor_InChI>
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

>  <Precursor_InChIKey>
MDKGKXOCJGEUJW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.0507

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6032 -3.5877 0.0 0
M  V30 2 C 7.7942 -3.0 0.0 0
M  V30 3 C 8.2942 -4.5388 0.0 0
M  V30 4 C 7.7942 -2.0 0.0 0
M  V30 5 C 6.9852 -3.5877 0.0 0
M  V30 6 C 7.2942 -4.5388 0.0 0
M  V30 7 O 8.6602 -1.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 6.0621 -2.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0 CFG=2
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 O 0.866 1.0 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 14 13
M  V30 14 1 14 15
M  V30 15 1 14 16 CFG=3
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 5 6
M  V30 23 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`R@HlBVh@cIEDiXdlhhThRfcUJp@UMSQBu@@ !BSU@@ce|fAISFPFV`rsm_QfiO\wms^viOrsm_IfkoYZCKNu|frsmj{u|f

>  <Molecule Name>
BTM04778

>  <Molecule Name 2>
BTM04778

>  <InChI>
InChI=1S/C16H15NO4S/c1-10(16(21)17-9-14(18)19)11-4-6-12(7-5-11)15(20)13-3-2-8-22-13/h2-8,10H,9H2,1H3,(H,17,21)(H,18,19)

>  <InChiKey>
QBGGSVISDICXMV-UHFFFAOYSA-N

>  <SMILES>
CC(C(=O)NCC(O)=O)C1=CC=C(C=C1)C(=O)C2=CC=CS2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H15NO4S

>  <Major_Isotope_Mass>
317.072179

>  <ALogP>
2.1228

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04778

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDKGKXOCJGEUJW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C2=CC=CS2

>  <Precursor_InChI>
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

>  <Precursor_InChIKey>
MDKGKXOCJGEUJW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.0507

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 2.598 0.9999 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 3.4641 2.4999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffm@H@@HIrVkNrJZIQSIZFIIBTuUUUMUU@@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOsWoXa}_c~H@ha}bGu~Ox`B

>  <Molecule Name>
BTM04779

>  <Molecule Name 2>
BTM04779

>  <InChI>
InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)

>  <InChiKey>
XXKSYIHWRBBHIC-UHFFFAOYSA-N

>  <SMILES>
C(=O)(OC1OC(C(O)C(O)C1O)C(O)=O)C(CCC)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H24O8

>  <Major_Isotope_Mass>
320.147118

>  <ALogP>
-2.1489

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04779

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIJJYAXOARWZEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(CCC)CCC

>  <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

>  <Precursor_InChIKey>
NIJJYAXOARWZEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.115

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 3.4641 1.4999 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 C 3.4641 2.4999 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dgnL@DA]RYYUeZjjZ`@ !B_g~w?_C}mwsp_Gy?mwwp__A}_g~w_OA|_g|

>  <Molecule Name>
BTM04780

>  <Molecule Name 2>
BTM04780

>  <InChI>
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

>  <InChiKey>
QBKXUUNBNHZZPK-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(CCC)CCC)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H19NO3

>  <Major_Isotope_Mass>
201.136493

>  <ALogP>
-1.1833

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04780

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NIJJYAXOARWZEE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(O)C(CCC)CCC

>  <Precursor_InChI>
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

>  <Precursor_InChIKey>
NIJJYAXOARWZEE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.115

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0 CHG=1
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 4.6471 1.299 0.0 0
M  V30 15 C 3.1471 1.299 0.0 0
M  V30 16 O 3.8971 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.3703 -0.1398 0.0 0
M  V30 20 C -0.1567 -2.2417 0.0 0
M  V30 21 C -2.374 -1.2546 0.0 0
M  V30 22 C -1.8338 1.2866 0.0 0
M  V30 23 N -1.624 -2.5536 0.0 0
M  V30 24 C -3.8412 -0.9427 0.0 0
M  V30 25 C -3.301 1.5985 0.0 0
M  V30 26 C -4.3047 0.4838 0.0 0
M  V30 27 O -3.7645 3.0251 0.0 0
M  V30 28 C -5.2318 3.337 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 9 11
M  V30 29 1 21 23
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoQpDIM@`gM^WJ\bfbTTrdVjbbRrpeEZN[UUUUURDAU@@@ !BV~n_voi_V~o@a_i_QJSzWuokpHW@aVbSstucJOi_t[}hdwy?hFh`I[lkSF\fw|Y_nrn{J|[_

>  <Molecule Name>
BTM04781

>  <Molecule Name 2>
BTM04781

>  <InChI>
InChI=1S/C19H26N2O7/c1-21(2,18-16(24)14(22)15(23)17(28-18)19(25)26)7-6-10-9-20-13-5-4-11(27-3)8-12(10)13/h4-5,8-9,14-18,20,22-24H,6-7H2,1-3H3/p+1

>  <InChiKey>
MMYCOVIWMQSSCY-UHFFFAOYSA-O

>  <SMILES>
O(C1=CC=2C(CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)=CNC2C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27N2O7

>  <Major_Isotope_Mass>
395.181826

>  <ALogP>
-0.8443

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04781

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=CC=2C(CCN(C)C)=CNC2C=C1)C

>  <Precursor_InChI>
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

>  <Precursor_InChIKey>
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.1419

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 C -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C -3.4641 -0.4999 0.0 0
M  V30 12 O -0.866 1.0 0.0 0
M  V30 13 O -4.3301 0.0 0.0 0
M  V30 14 C -3.4641 -1.4999 0.0 0
M  V30 15 C -5.1961 -0.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -6.0621 0.0 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -4.3301 -2.9999 0.0 0
M  V30 21 O -6.0621 1.0 0.0 0
M  V30 22 O -6.9282 -0.4999 0.0 0
M  V30 23 O -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HEhwlejuInUm[Ymgd`iZ@Hjjjfb@@ !Bu{u~O}_|_`CWo]_|u?q~@M^}u?sW?K^}_hCW@hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM04782

>  <Molecule Name 2>
BTM04782

>  <InChI>
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

>  <InChiKey>
CXNFDJSOAJNKSU-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C=C1)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.7659

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04782

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 O -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -2.598 -1.9999 0.0 0
M  V30 12 C -2.598 -2.9999 0.0 0
M  V30 13 O -3.4641 -3.4999 0.0 0
M  V30 14 C -1.732 -3.4999 0.0 0
M  V30 15 C -3.4641 -4.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -1.732 -4.4999 0.0 0
M  V30 18 C -4.3301 -4.9999 0.0 0
M  V30 19 C -2.598 -4.9999 0.0 0
M  V30 20 O -0.866 -4.9999 0.0 0
M  V30 21 O -5.1961 -4.4999 0.0 0
M  V30 22 O -4.3301 -5.9999 0.0 0
M  V30 23 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 8 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HDhwlejwHihdhTheELhnRBeh@bjjjZH@@ !B_e}WO\b}_m}H@lb}rKu~Wt`BrKuH@kx@rCuH?Gy_bOq~PL`}RCuW@d`BrOp

>  <Molecule Name>
BTM04783

>  <Molecule Name 2>
BTM04783

>  <InChI>
InChI=1S/C13H14O10/c14-5-3-4(11(18)19)1-2-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

>  <InChiKey>
NLCBCVGRBFNEJE-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.7659

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04783

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.0 2.5 0.0 0
M  V30 7 C -0.866 1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -0.866 3.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -0.866 4.0 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 3.0 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 11 16
M  V30 24 1 14 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HxYr\ejuIefUYn}eWkQZ`hJhjfb@@ !Bb@I~@Ha}u?q~Ox`Bm{u~`Ha}bGwW@hc|m?q~Oxc|u{u~`Gx@bGu~O}\Bu?p

>  <Molecule Name>
BTM04784

>  <Molecule Name 2>
BTM04784

>  <InChI>
InChI=1S/C13H14O10/c14-5-2-1-4(3-6(5)15)12(21)23-13-9(18)7(16)8(17)10(22-13)11(19)20/h1-3,7-10,13-18H,(H,19,20)

>  <InChiKey>
OGWPOAHLQWZFJN-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C=C1)O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.7659

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04784

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 O -2.598 -5.2499 0.0 0
M  V30 15 O 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|N`HSBFw@HrRPzJKKQ]VhHBX@@ !BDITiWpJHOwx@_osW@hb}upA~@GxBb@JHoX`@_`

>  <Molecule Name>
BTM04785

>  <Molecule Name 2>
BTM04785

>  <InChI>
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

>  <InChiKey>
GSFKEOSQCKWCLH-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C=C1)OS(O)(=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6O7S

>  <Major_Isotope_Mass>
233.983424

>  <ALogP>
0.6435

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04785

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -5.1961 -0.7499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLB@@P]R[e[^eh@b`@@ !B_`CW@h`BbGu~@Hc|b@JHoWx@b@JH?@

>  <Molecule Name>
BTM04786

>  <Molecule Name 2>
BTM04786

>  <InChI>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <InChiKey>
WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C=C1)OC)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O4

>  <Major_Isotope_Mass>
168.042259

>  <ALogP>
1.2873

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04786

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 O -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -3.8971 -2.9999 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLB@@PUrJZIJE]KPAE@@@ !BbOq~@Hb}_c~H?Hb}bKu~Oxc|bKvH?@

>  <Molecule Name>
BTM04787

>  <Molecule Name 2>
BTM04787

>  <InChI>
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)

>  <InChiKey>
LBKFGYZQBSGRHY-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(OC)C=C1)O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O4

>  <Major_Isotope_Mass>
168.042259

>  <ALogP>
1.2873

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04787

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -2.9999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 -4.5 0.0 0
M  V30 10 C 6.4951 -4.5 0.0 0
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 2.598 -5.2499 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 O 5.1961 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 14 15
M  V30 15 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~J@DA]M|bbTRRbcfvhHFb@@ !B_`CW@h`Bu{vH_Wx@upJH@h`B_`CWoXb}_`BH@`

>  <Molecule Name>
BTM04788

>  <Molecule Name 2>
BTM04788

>  <InChI>
InChI=1S/C9H9NO5/c11-6-2-1-5(3-7(6)12)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

>  <InChiKey>
QVGDKHUNWDVPOR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=C(O)C=C1)O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO5

>  <Major_Isotope_Mass>
211.048072

>  <ALogP>
0.1997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04788

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=C(O)C=C1)O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

>  <Precursor_InChIKey>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -1.0 0.0 0
M  V30 2 P 5.1961 -0.5 0.0 0
M  V30 3 S 4.3301 0.0 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 4.3301 -2.9999 0.0 0
M  V30 12 S 1.732 -0.5 0.0 0 CHG=1 CFG=2
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 12 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do\DJLH@bOA@cPcYrJQIIIFIjjjjhv`@ !B|wnH_]]}|wbH?M_|WrfH_]]}|wbH?Ha}_`BH?@

>  <Molecule Name>
BTM04789

>  <Molecule Name 2>
BTM04789

>  <InChI>
InChI=1S/C9H22O2PS3/c1-5-10-12(13,11-6-2)14-8-9-15(4)7-3/h5-9H2,1-4H3/q+1

>  <InChiKey>
SLQGFQHBGRHKLW-UHFFFAOYSA-N

>  <SMILES>
CCOP(OCC)(=S)SCC[S+](CC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H22O2PS3

>  <Major_Isotope_Mass>
289.051955

>  <ALogP>
2.5422

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04789

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOFZAZXDOSGAJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCOP(OCC)(=S)SCCSCC

>  <Precursor_InChI>
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

>  <Precursor_InChIKey>
DOFZAZXDOSGAJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
274.0284

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 N 4.2072 -2.1691 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O 2.8059 -2.9781 0.0 0
M  V30 14 C 3.8005 -3.0826 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 O 4.3005 -3.9487 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 9
M  V30 25 1 13 14
M  V30 26 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakaJ@IDT[tRu[tDPdsJkJmm|lDZp\pPQUUSTtT@@ !BU{u~Wu\BRKuWoU^}ROqW?J|Z_`CHOZ|ext_H?Gy_bOq__gy@rCuHOU\Br@KH@`

>  <Molecule Name>
BTM04790

>  <Molecule Name 2>
BTM04790

>  <InChI>
InChI=1S/C13H12ClNO9/c14-3-1-4-6(23-13(21)15-4)2-5(3)22-12-9(18)7(16)8(17)10(24-12)11(19)20/h1-2,7-10,12,16-18H,(H,15,21)(H,19,20)

>  <InChiKey>
FECWRMCLWLJFHA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C2NC(OC2=CC1OC3OC(C(O)C(O)C3O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12ClNO9

>  <Major_Isotope_Mass>
361.020059

>  <ALogP>
0.5362

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04790

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AGLXDWOTVQZHIQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C2NC(OC2=CC1O)=O

>  <Precursor_InChI>
InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)

>  <Precursor_InChIKey>
AGLXDWOTVQZHIQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.9879

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.1905 -2.798 0.0 0
M  V30 2 C 9.6326 -4.2313 0.0 0
M  V30 3 C 7.7942 -2.25 0.0 0
M  V30 4 C 8.7876 -5.4707 0.0 0
M  V30 5 C 11.1284 -4.3434 0.0 0
M  V30 6 C 6.4951 -3.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 7.2918 -5.5828 0.0 0
M  V30 9 C 9.4385 -6.8221 0.0 0
M  V30 10 C 11.7793 -5.6949 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 C 6.2716 -4.4832 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 O 6.7438 -6.9791 0.0 0
M  V30 15 C 10.9343 -6.9342 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 O 2.598 -2.25 0.0 0
M  V30 21 O 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 O -1.299 0.0 0.0 0
M  V30 24 C 0.0 -2.25 0.0 0
M  V30 25 C -2.598 -0.7499 0.0 0
M  V30 26 O 1.299 -3.0 0.0 0
M  V30 27 C -1.299 -2.9999 0.0 0
M  V30 28 C -3.8971 0.0 0.0 0
M  V30 29 C -2.598 -2.2499 0.0 0
M  V30 30 O -1.299 -4.4999 0.0 0
M  V30 31 O -3.8971 1.5 0.0 0
M  V30 32 O -5.1961 -0.7499 0.0 0
M  V30 33 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 12
M  V30 34 1 10 15
M  V30 35 1 13 16
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPIH@KLbfikgo`P@cIEEEDhdluEBheELhnMIGCOEcj@HBDJfjjjZ``@@ !BcyuPSQd_^rRzGwbduGl_iQ~eHFWSirBeK\}{uG`dpDUDiOi_nTC@QTRdnPC@aTRd^e~DqGe@pHW@aY?ZQJSDi@

>  <Molecule Name>
BTM04791

>  <Molecule Name 2>
BTM04791

>  <InChI>
InChI=1S/C23H22O9S/c1-10(22(30)32-23-19(27)17(25)18(26)20(31-23)21(28)29)11-6-7-15-12(8-11)9-14(24)13-4-2-3-5-16(13)33-15/h2-8,10,17-20,23,25-27H,9H2,1H3,(H,28,29)

>  <InChiKey>
NHCMHNHENGNTQQ-UHFFFAOYSA-N

>  <SMILES>
C1=2C(CC3=CC(=CC=C3SC1=CC=CC2)C(C)C(OC4OC(C(O)C(O)C4O)C(O)=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H22O9S

>  <Major_Isotope_Mass>
474.098453

>  <ALogP>
1.7818

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04791

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(CC3=CC(=CC=C3SC1=CC=CC2)C(C)C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.0663

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.859 -1.8653 0.0 0
M  V30 2 C 8.1538 -2.8209 0.0 0
M  V30 3 C 6.9282 -1.5 0.0 0
M  V30 4 C 7.5905 -3.6471 0.0 0
M  V30 5 C 9.151 -2.8956 0.0 0
M  V30 6 C 6.0621 -2.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.5933 -3.7218 0.0 0
M  V30 9 C 8.0243 -4.5481 0.0 0
M  V30 10 C 9.5849 -3.7966 0.0 0
M  V30 11 C 5.1961 -1.4999 0.0 0
M  V30 12 C 5.9131 -2.9888 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 6.2279 -4.6527 0.0 0
M  V30 15 C 9.0215 -4.6228 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0 CFG=2
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 O 3.4641 -1.5 0.0 0
M  V30 21 N 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 2 11 16
M  V30 16 1 17 16
M  V30 17 1 17 18
M  V30 18 1 17 19 CFG=3
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 8 12
M  V30 26 1 10 15
M  V30 27 1 13 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{`R@BvstX@cIEEEDhdluEBeNZdxwj@HBDJfihHAh@@ !BsytPSQe_AtRzWscDe@]_iU~ePFTsytBeKR|GeCaD`DVDIGh?^PB@QXPd`DUzOxPd

>  <Molecule Name>
BTM04792

>  <Molecule Name 2>
BTM04792

>  <InChI>
InChI=1S/C19H17NO4S/c1-11(19(24)20-10-18(22)23)12-6-7-16-13(8-12)9-15(21)14-4-2-3-5-17(14)25-16/h2-8,11H,9-10H2,1H3,(H,20,24)(H,22,23)

>  <InChiKey>
NBTBXYRCRFHQPZ-UHFFFAOYSA-N

>  <SMILES>
C1=2C(CC3=CC(=CC=C3SC1=CC=CC2)C(C)C(=O)NCC(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H17NO4S

>  <Major_Isotope_Mass>
355.087829

>  <ALogP>
2.7474

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04792

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=2C(CC3=CC(=CC=C3SC1=CC=CC2)C(C)C(O)=O)=O

>  <Precursor_InChI>
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

>  <Precursor_InChIKey>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
298.0663

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 0.0 0.0 0
M  V30 2 O 9.8432 1.299 0.0 0
M  V30 3 O 8.3432 1.299 0.0 0
M  V30 4 N 7.7942 -0.75 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 10.3923 -2.25 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 O 6.4951 1.5 0.0 0
M  V30 10 N 5.1961 -0.75 0.0 0
M  V30 11 C 11.6913 -3.0 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 12.9903 -2.25 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 14.2894 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 14.2894 -4.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C 15.5884 -5.25 0.0 0
M  V30 21 O 15.5884 -6.75 0.0 0
M  V30 22 C 16.8875 -4.5 0.0 0
M  V30 23 C 16.8875 -7.5 0.0 0
M  V30 24 O 16.8875 -3.0 0.0 0
M  V30 25 C 18.1865 -5.25 0.0 0
M  V30 26 C 16.8875 -9.0 0.0 0
M  V30 27 C 18.1865 -6.75 0.0 0
M  V30 28 O 19.4855 -4.5 0.0 0
M  V30 29 O 15.5884 -9.75 0.0 0
M  V30 30 O 18.1865 -9.75 0.0 0
M  V30 31 O 19.4855 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 12 14
M  V30 32 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`TEH@LIHDAHbnmckg`@cIIBhheeddeheELhmKAeejA`bjjjjfb@@@ !B}Kmsny_|R@IWO\b}_hA~Wy_|R@IH@e\}_hBW?D`BUswHoY_|R@J~@L`}ROq~Wxc|_dCHOT`}U?qH?L`B

>  <Molecule Name>
BTM04793

>  <Molecule Name 2>
BTM04793

>  <InChI>
InChI=1S/C18H26N2O10S/c1-2-3-8-19-18(26)20-31(27,28)11-6-4-10(5-7-11)9-29-17-14(23)12(21)13(22)15(30-17)16(24)25/h4-7,12-15,17,21-23H,2-3,8-9H2,1H3,(H,24,25)(H2,19,20,26)

>  <InChiKey>
YBOVOEAECWLKFU-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(NC(=O)NCCCC)C1=CC=C(C=C1)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26N2O10S

>  <Major_Isotope_Mass>
462.130816

>  <ALogP>
-2.0541

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04793

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC(=O)NCCCC)C1=CC=C(C=C1)CO

>  <Precursor_InChI>
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

>  <Precursor_InChIKey>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0987

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 0.0 0.0 0
M  V30 2 O 9.8432 1.299 0.0 0
M  V30 3 O 8.3432 1.299 0.0 0
M  V30 4 N 7.7942 -0.75 0.0 0 VAL=4
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 7.7942 -2.25 0.0 0
M  V30 8 C 10.3923 -2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 6.4951 1.5 0.0 0
M  V30 11 N 5.1961 -0.75 0.0 0
M  V30 12 O 9.0932 -3.0 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 C 11.6913 -3.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 9.0932 -4.5 0.0 0
M  V30 18 O 5.1961 -2.25 0.0 0
M  V30 19 C 6.4951 -4.5 0.0 0
M  V30 20 C 12.9903 -2.25 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 10.3923 -5.25 0.0 0
M  V30 23 C 7.7942 -5.25 0.0 0
M  V30 24 O 5.1961 -5.25 0.0 0
M  V30 25 C 14.2894 -3.0 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 11.6913 -4.5 0.0 0
M  V30 28 O 10.3923 -6.75 0.0 0
M  V30 29 O 7.7942 -6.75 0.0 0
M  V30 30 O 15.5884 -2.25 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 15 20
M  V30 32 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo`TEH@LEHDIMHnemck`@cIICEEEDleEeLdhlgLdfej`Z`jbjijb@@@ !BmGos^}\Bb@I~@M^}bKu~@M\Bb@KW@gx?bOrH?Gx@u{vHo]^}_`BH@m\B_c}~Ox`B_`A~@M^}u{vHoX`B

>  <Molecule Name>
BTM04794

>  <Molecule Name 2>
BTM04794

>  <InChI>
InChI=1S/C18H27N2O10S/c1-2-3-8-19-18(27)20(31(28,29)11-6-4-10(9-21)5-7-11)16-14(24)12(22)13(23)15(30-16)17(25)26/h4-7,12-16,20-24H,2-3,8-9H2,1H3,(H,19,27)(H,25,26)

>  <InChiKey>
OBHUOSJBAIKIPN-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)([NH](C(=O)NCCCC)C1OC(C(O)C(O)C1O)C(O)=O)C2=CC=C(C=C2)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H27N2O10S

>  <Major_Isotope_Mass>
463.138641

>  <ALogP>
-2.3603

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04794

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC(=O)NCCCC)C1=CC=C(C=C1)CO

>  <Precursor_InChI>
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

>  <Precursor_InChIKey>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0987

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.5884 -5.25 0.0 0
M  V30 2 O 14.8384 -6.549 0.0 0
M  V30 3 O 16.3384 -3.9509 0.0 0
M  V30 4 O 14.2894 -4.5 0.0 0
M  V30 5 O 16.8875 -6.0 0.0 0
M  V30 6 C 14.2894 -3.0 0.0 0
M  V30 7 C 12.9904 -2.25 0.0 0
M  V30 8 C 12.9904 -0.75 0.0 0
M  V30 9 C 11.6913 -3.0 0.0 0
M  V30 10 C 11.6913 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 S 9.0932 0.0 0.0 0
M  V30 14 O 9.8432 1.299 0.0 0
M  V30 15 O 8.3432 1.299 0.0 0
M  V30 16 N 7.7942 -0.75 0.0 0
M  V30 17 C 6.4952 0.0 0.0 0
M  V30 18 O 6.4952 1.5 0.0 0
M  V30 19 N 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}Qq@OI`cAKNb@HLDYIH\hdliBiddkRuP@RtuT@@@ !BbscTNOC}m{wp_OC}|Gq~_?B}|Ku~_?A}u@^KA?A||Gu~_?A||Gwp_OA}|Gp

>  <Molecule Name>
BTM04795

>  <Molecule Name 2>
BTM04795

>  <InChI>
InChI=1S/C12H18N2O7S2/c1-2-3-8-13-12(15)14-22(16,17)11-6-4-10(5-7-11)9-21-23(18,19)20/h4-7H,2-3,8-9H2,1H3,(H2,13,14,15)(H,18,19,20)

>  <InChiKey>
SQQPDMQZKGOJTP-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(NC(=O)NCCCC)C1=CC=C(C=C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18N2O7S2

>  <Major_Isotope_Mass>
366.055543

>  <ALogP>
-0.4582

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04795

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC(=O)NCCCC)C1=CC=C(C=C1)CO

>  <Precursor_InChI>
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)

>  <Precursor_InChIKey>
SJRHYONYKZIRPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0987

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 N -2.598 -1.9999 0.0 0
M  V30 11 C -2.598 -2.9999 0.0 0
M  V30 12 O -3.4641 -3.4999 0.0 0
M  V30 13 C -1.732 -3.4999 0.0 0
M  V30 14 C -3.4641 -4.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -1.732 -4.4999 0.0 0
M  V30 17 C -4.3301 -4.9999 0.0 0
M  V30 18 C -2.598 -4.9999 0.0 0
M  V30 19 O -0.866 -4.9999 0.0 0
M  V30 20 O -5.1961 -4.4999 0.0 0
M  V30 21 O -4.3301 -5.9999 0.0 0
M  V30 22 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`HDI@Qir\ejcdfyWVV[YxKtV`@jjjfb@@ !B_`CW?Hc|_`BHoXc|b@JHoX`BbKu~Oxc|bGu~@Ha}_c~H@h`Bu{vHoXb}

>  <Molecule Name>
BTM04796

>  <Molecule Name 2>
BTM04796

>  <InChI>
InChI=1S/C13H15NO8/c15-7-8(16)10(13(20)21)22-11(9(7)17)14-6-3-1-5(2-4-6)12(18)19/h1-4,7-11,14-17H,(H,18,19)(H,20,21)/p-1

>  <InChiKey>
RKISQSOWYVMOQR-UHFFFAOYSA-M

>  <SMILES>
[O-]C(=O)C1=CC=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14NO8

>  <Major_Isotope_Mass>
312.071941

>  <ALogP>
-1.3512

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04796

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALYNCZNDIQEVRV-UHFFFAOYSA-M

>  <Precursor_SMILE>
[O-]C(=O)C1=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

>  <Precursor_InChIKey>
ALYNCZNDIQEVRV-UHFFFAOYSA-M

>  <Precursor_Major_Isotope_Mass>
136.0398

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 9.5262 -2.0 0.0 0
M  V30 16 C 11.2583 -1.9999 0.0 0
M  V30 17 O 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 22 C 8.6602 -1.5 0.0 0
M  V30 23 C 11.2583 -2.9999 0.0 0
M  V30 24 C 12.1243 -1.4999 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 10.3923 -3.5 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 13.8564 -0.5 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 2.5 0.0 0
M  V30 33 O 7.7942 4.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZRAH@FNKHZC@ho`\RP@cIDeEMDhheLhhldbeKKFmjijjXIhbjJfi`@@ !BbKwW_Xc|upI~@Hb}uwu~@Hc|_c?W@hc|upJHoWx@bKu~@M]}_`BH?Gx?b@KW_Gx?upKW?Gx@bKvHo]]}uwu~@Gx?upI~@M]}

>  <Molecule Name>
BTM04797

>  <Molecule Name 2>
BTM04797

>  <InChI>
InChI=1S/C24H36N4O8S/c1-4-16-8-6-7-15(3)22(16)28(14-36-5-2)20(30)13-37-12-18(23(33)26-11-21(31)32)27-19(29)10-9-17(25)24(34)35/h6-8,17-18H,4-5,9-14,25H2,1-3H3,(H,26,33)(H,27,29)(H,31,32)(H,34,35)

>  <InChiKey>
HWKVXISCLGDZLQ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(N(COCC)C1=C(C=CC=C1C)CC)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H36N4O8S

>  <Major_Isotope_Mass>
540.225385

>  <ALogP>
-0.855

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04797

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTNQPKFIQCLBDU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=O)(N(COCC)C1=C(C=CC=C1C)CC)CCl

>  <Precursor_InChI>
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

>  <Precursor_InChIKey>
VTNQPKFIQCLBDU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1182

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkIMrsZ}rpeIruUUU@PT@@@ !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoXc|_c~HoWx@b@I~Ox`B_`BHoP

>  <Molecule Name>
BTM04798

>  <Molecule Name 2>
BTM04798

>  <InChI>
InChI=1S/C14H19NO6/c1-6-4-3-5-8(7(6)2)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
WKPFGFCROJGGQU-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C(=CC=C1)C)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
0.6853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04798

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVAKEQGKZNKUSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C(=CC=C1)C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
VVAKEQGKZNKUSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DAIgfVeVhBB@@ !B_c~Ho]]}bOrH_Wx@b@I~Ox`B_`BH_P

>  <Molecule Name>
BTM04799

>  <Molecule Name 2>
BTM04799

>  <InChI>
InChI=1S/C10H13NO/c1-7-5-4-6-10(8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
SRSHEJADOPNDDF-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C(=CC=C1)C)C)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
2.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04799

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVAKEQGKZNKUSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C(=CC=C1)C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
VVAKEQGKZNKUSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 3.5 0.0 0
M  V30 2 C 1.732 2.5 0.0 0
M  V30 3 O 0.866 1.9999 0.0 0
M  V30 4 C 2.598 2.0 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 3.4641 0.5 0.0 0
M  V30 8 O 3.4641 3.5 0.0 0
M  V30 9 C 4.3301 1.9999 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 5.1961 2.4999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 O 5.1961 0.5 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 5.1961 -0.5 0.0 0
M  V30 19 C 2.598 -2.0 0.0 0
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 N 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 C -0.866 1.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C 0.866 -2.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 9 11
M  V30 30 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoQpDIE@`gM^sJ\bfbTTrdVRtjbbbDiYvjjjjjf`Hb@@@ !BbKvH?Gx?uwvHoWx?b@I~O}^}bKvHo]\BmGos^wx?_`BUKu|Vb@KW@gx@b@KW?Gx@bKu~@M^}u?p

>  <Molecule Name>
BTM04800

>  <Molecule Name 2>
BTM04800

>  <InChI>
InChI=1S/C20H30N2O7/c1-5-22(6-2,10-13(23)21-14-11(3)8-7-9-12(14)4)19-17(26)15(24)16(25)18(29-19)20(27)28/h7-9,15-19,24-26H,5-6,10H2,1-4H3,(H-,21,23,27,28)/p+1

>  <InChiKey>
JBMNDNKAZQKIPP-UHFFFAOYSA-O

>  <SMILES>
C1(NC(=O)C[N+](CC)(CC)C2OC(C(O)=O)C(C(C2O)O)O)=C(C=CC=C1C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H31N2O7

>  <Major_Isotope_Mass>
411.213126

>  <ALogP>
-0.7473

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04800

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNJVILVZKWQKPM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(NC(=O)CN(CC)CC)=C(C=CC=C1C)C

>  <Precursor_InChI>
InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)

>  <Precursor_InChIKey>
NNJVILVZKWQKPM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
234.1732

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7834 -3.4612 0.0 0
M  V30 2 C 6.8053 -3.6691 0.0 0
M  V30 3 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 4 C 6.3985 -4.5826 0.0 0
M  V30 5 C 5.1961 -3.4999 0.0 0 CFG=1
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 C 6.9757 -2.5932 0.0 0
M  V30 8 C 5.404 -4.4781 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 10 C 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0 CFG=2
M  V30 12 C 3.4641 -3.4999 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0 CFG=2
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0 CFG=2
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 C 4.3301 -0.9999 0.0 0
M  V30 18 C 1.732 -1.4999 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0 CFG=1
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 3 6
M  V30 6 1 3 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 13 17 CFG=1
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 20 21 CFG=3
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 8 CFG=1
M  V30 34 1 11 10 CFG=1
M  V30 35 1 14 15
M  V30 36 1 19 20
M  V30 37 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 5 9 11 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@Bfikgo`\bbdRQfRdrvRbTTrbHxdTl\RrVNZjjjjjjjjijjnDDQAHhcDxlh@@ !Bzb|PI^MG_e}H@mE@kD]HoTb}R@I~Wtb}RKu~Wtc|_dAHoTb}R@IHoTc|_`CHO\`B_e~H?Gy@rCuHOU\Br@KH@`

>  <Molecule Name>
BTM04801

>  <Molecule Name 2>
BTM04801

>  <InChI>
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18?,19?,20?,21?,23?,24+,25+/m1/s1

>  <InChiKey>
VFUIRAVTUVCQTF-PYOJQYOBSA-N

>  <SMILES>
C[C@]12CC[C@@H](OC3OC(C(C(C3O)O)O)C(O)=O)C[C@H]1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CCC5=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H38O8

>  <Major_Isotope_Mass>
466.256668

>  <ALogP>
-1.406

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04801

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

>  <Precursor_SMILE>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

>  <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

>  <Precursor_InChIKey>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2245

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C -0.866 -2.0 0.0 0 CFG=2
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 14 C -2.598 -0.9999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 17 C -3.4641 -1.4999 0.0 0
M  V30 18 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 21 C -3.672 -4.4781 0.0 0
M  V30 22 C -5.0732 -3.6691 0.0 0
M  V30 23 C -5.2436 -2.5932 0.0 0
M  V30 24 C -4.6665 -4.5826 0.0 0
M  V30 25 O -6.0514 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 9 7 CFG=1
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 11 14 CFG=3
M  V30 14 1 12 15
M  V30 15 1 16 13
M  V30 16 1 13 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 10 11
M  V30 26 1 16 15 CFG=1
M  V30 27 1 19 20
M  V30 28 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 9 11 13 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
figAR@HHpPX@cIIChdiheBeMDiJ]yNZ}VjjjjjjijnT`diFWiFYP@ !B|wbt^M^}bGwW?M]}_`CW?M\B_`CW_]_|_`CW@m^}_`CW?M_|_`BoiZ?jtX@SfJU`

>  <Molecule Name>
BTM04802

>  <Molecule Name 2>
BTM04802

>  <InChI>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13-,14+,15+,16+,18+,19+/m1/s1

>  <InChiKey>
ZMITXKRGXGRMKS-BNSUEQOYSA-N

>  <SMILES>
C[C@]12CC[C@@H](OS(O)(=O)=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H30O5S

>  <Major_Isotope_Mass>
370.181395

>  <ALogP>
0.1899

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04802

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

>  <Precursor_SMILE>
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O

>  <Precursor_InChI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1

>  <Precursor_InChIKey>
QGXBDMJGAMFCBF-BNSUEQOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.2245

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.75 0.0 0
M  V30 2 O 4.4461 -2.049 0.0 0
M  V30 3 O 5.9461 -2.049 0.0 0
M  V30 4 N 3.8971 0.0 0.0 0 VAL=4
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 7.7942 -0.75 0.0 0
M  V30 9 C 6.4951 1.5 0.0 0
M  V30 10 O 2.598 -2.25 0.0 0
M  V30 11 N 1.299 0.0 0.0 0
M  V30 12 O 5.1961 2.25 0.0 0
M  V30 13 C 2.598 2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 C 7.7942 2.25 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C 5.1961 3.75 0.0 0
M  V30 18 O 1.299 1.5 0.0 0
M  V30 19 C 2.598 3.75 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.25 0.0 0
M  V30 23 C 6.4951 4.5 0.0 0
M  V30 24 C 3.8971 4.5 0.0 0
M  V30 25 O 1.299 4.5 0.0 0
M  V30 26 C 10.3923 2.25 0.0 0
M  V30 27 C -2.598 -0.75 0.0 0
M  V30 28 C -1.299 -3.0 0.0 0
M  V30 29 O 7.7942 3.75 0.0 0
M  V30 30 O 6.4951 6.0 0.0 0
M  V30 31 O 3.8971 6.0 0.0 0
M  V30 32 C 11.6913 1.5 0.0 0
M  V30 33 C -2.598 -2.25 0.0 0
M  V30 34 N 12.9903 2.25 0.0 0
M  V30 35 C 14.2894 1.5 0.0 0
M  V30 36 O 14.2894 0.0 0.0 0
M  V30 37 C 15.5884 2.25 0.0 0
M  V30 38 N 16.8875 1.5 0.0 0
M  V30 39 C 15.5884 3.75 0.0 0
M  V30 40 C 18.1865 2.25 0.0 0
M  V30 41 N 16.8875 4.5 0.0 0
M  V30 42 C 18.1865 3.75 0.0 0
M  V30 43 C 19.4855 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 2 40 42
M  V30 42 1 42 43
M  V30 43 1 15 20
M  V30 44 1 19 24
M  V30 45 1 28 33
M  V30 46 1 41 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emWZEH@LEHZQXDIMHackglP@cIICEEEDleEhiddhlgeMDegLdnm`QYUj`Z`jbjjfji`@b`@@ !BmGos^x`Bu?q~@Ha}_`CWo]_|b@JH@gx?upKW@gx@bKwW_Xa}u{vH@m_|bOq~Owx?u?q~@Gx@bKu~@Ha}u{wW?M_|u{u~O}_|u{u~@M\BupI~@M_|

>  <Molecule Name>
BTM04803

>  <Molecule Name 2>
BTM04803

>  <InChI>
InChI=1S/C27H36N5O10S/c1-15-13-30-19(14-29-15)24(36)28-12-11-16-7-9-18(10-8-16)43(40,41)32(27(39)31-17-5-3-2-4-6-17)25-22(35)20(33)21(34)23(42-25)26(37)38/h7-10,13-14,17,20-23,25,32-35H,2-6,11-12H2,1H3,(H,28,36)(H,31,39)(H,37,38)

>  <InChiKey>
PIMNWCROAPWBOV-UHFFFAOYSA-N

>  <SMILES>
C1CC(CCC1)NC([NH](S(C2=CC=C(C=C2)CCNC(=O)C=3N=CC(=NC3)C)(=O)=O)C4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36N5O10S

>  <Major_Isotope_Mass>
622.218288

>  <ALogP>
-3.1631

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04803

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZJJXGWJIGJFDTL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CC(CCC1)NC(NS(C2=CC=C(C=C2)CCNC(=O)C=3N=CC(=NC3)C)(=O)=O)=O

>  <Precursor_InChI>
InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)

>  <Precursor_InChIKey>
ZJJXGWJIGJFDTL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
445.1783

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@HIrVkA[uInV[Wn_VDiNVjjjhHBf`@@ !BOwz}uwvH?Hc__gwpo]]}bOrHwwx?_`A~_Xc|b@KWoX`@_`A~@m\@_orHoX`@_`

>  <Molecule Name>
BTM04804

>  <Molecule Name 2>
BTM04804

>  <InChI>
InChI=1S/C14H16O10/c15-6-3-5(4-8(16)17)1-2-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)

>  <InChiKey>
SOKKQMPCIJPSGH-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(O)=O)=CC(O)=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O10

>  <Major_Isotope_Mass>
344.074347

>  <ALogP>
-0.7404

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04804

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@HIrVkA[uInV[Wn]vDiNVjjjhHBf`@@ !B_`CW@h`BbKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?bGvH_Wx?u{vH_P

>  <Molecule Name>
BTM04805

>  <Molecule Name 2>
BTM04805

>  <InChI>
InChI=1S/C14H16O10/c15-6-2-1-5(4-8(16)17)3-7(6)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-15,18-20H,4H2,(H,16,17)(H,21,22)

>  <InChiKey>
RVIUQHYENGKVCZ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(O)=O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O10

>  <Major_Isotope_Mass>
344.074347

>  <ALogP>
-0.7404

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04805

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@h@@HIrVkNkwHiheELehUDeBIQVmUUUSPAE@@@ !BOwz}uwvH@hc__kwpo]]}bOrHwwx?_`A~_X`Bu?rH@G{|u?rH@Gx@_`KW?H`@_`

>  <Molecule Name>
BTM04806

>  <Molecule Name 2>
BTM04806

>  <InChI>
InChI=1S/C14H16O10/c15-6-2-1-5(3-7(6)16)4-8(17)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14-16,18-20H,4H2,(H,21,22)

>  <InChiKey>
RXYFGZXDRSDAAQ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)=CC(O)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O10

>  <Major_Isotope_Mass>
344.074347

>  <ALogP>
-0.7404

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04806

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAr@HHpPSo@BLddNbbrrbmKTDAS@@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upI~@M^}

>  <Molecule Name>
BTM04807

>  <Molecule Name 2>
BTM04807

>  <InChI>
InChI=1S/C8H8O7S/c9-6-2-1-5(4-8(10)11)3-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

>  <InChiKey>
KAIXMDKRVHGWDK-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(O)=O)=CC(OS(O)(=O)=O)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O7S

>  <Major_Isotope_Mass>
247.999074

>  <ALogP>
0.669

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04807

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -5.1961 -0.7499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB@@RSR[YVtUZ`BJ@@ !Bm{vw_Gy?|Ku~_?B||KwpoWy?|Kspo_B}

>  <Molecule Name>
BTM04808

>  <Molecule Name 2>
BTM04808

>  <InChI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

>  <InChiKey>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(O)=O)=CC(OC)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O4

>  <Major_Isotope_Mass>
182.057909

>  <ALogP>
1.3128

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04808

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB@@R]rJYQIPhUZ`BJ@@ !B_c?WoXb}b@JH_Wx@bOrH@hb}_`BH@hb}

>  <Molecule Name>
BTM04809

>  <Molecule Name 2>
BTM04809

>  <InChI>
InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)

>  <InChiKey>
BWXLCOBSWMQCGP-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(O)=O)=CC(O)=C1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O4

>  <Major_Isotope_Mass>
182.057909

>  <ALogP>
1.3128

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04809

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 O -3.8971 0.0 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 15 16
M  V30 16 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaP@B@PrwlbfRfTRTIgMTt@Q@@@ !B_`CW@h`BbKvH@gx@bKvH@ha}_`BH@h`BbKu~@H`B

>  <Molecule Name>
BTM04810

>  <Molecule Name 2>
BTM04810

>  <InChI>
InChI=1S/C10H11NO5/c12-7-2-1-6(3-8(7)13)4-9(14)11-5-10(15)16/h1-3,12-13H,4-5H2,(H,11,14)(H,15,16)

>  <InChiKey>
VOZPCJHYTAMUSJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC(CC(=O)NCC(O)=O)=CC(O)=C1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO5

>  <Major_Isotope_Mass>
225.063722

>  <ALogP>
0.2252

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04810

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(CC(O)=O)=CC(O)=C1O

>  <Precursor_InChI>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

>  <Precursor_InChIKey>
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0422

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 5.4999 0.0 0
M  V30 2 C 3.4641 4.4999 0.0 0
M  V30 3 O 4.3301 3.9999 0.0 0
M  V30 4 C 2.598 3.9999 0.0 0
M  V30 5 O 2.598 3.0 0.0 0
M  V30 6 C 1.732 4.4999 0.0 0
M  V30 7 C 1.732 2.4999 0.0 0
M  V30 8 O 1.732 5.5 0.0 0
M  V30 9 C 0.866 4.0 0.0 0
M  V30 10 O 1.732 1.4999 0.0 0
M  V30 11 C 0.866 2.9999 0.0 0
M  V30 12 O 0.0 4.5 0.0 0
M  V30 13 C 0.866 0.9999 0.0 0
M  V30 14 O 0.0 2.4999 0.0 0
M  V30 15 O 0.0 1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O 0.0 -1.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.866 -1.0 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 N -1.0739 0.9781 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 C -2.0684 1.0826 0.0 0
M  V30 27 C -2.4751 0.1691 0.0 0
M  V30 28 C -2.6562 1.8916 0.0 0
M  V30 29 C -3.4697 0.0646 0.0 0
M  V30 30 C -3.6507 1.7871 0.0 0
M  V30 31 C -2.2495 2.8052 0.0 0
M  V30 32 C -4.0575 0.8736 0.0 0
M  V30 33 C -2.8372 3.6142 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 23 25
M  V30 35 2 26 27
M  V30 36 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXI@@J`DBNIMKGHlbfbTTrVaTbTRRJTVDTZFfVn~ZjjjfjjZhBJ`@@@ !BPPBwPl`||EuA`H`|mtKHOOC]PXAA@Lb|rCrA@OC]rKrKqLBVbb~ZXI`cjlAs~|AFZAp@_lCIeGbTqJjopEe@zP

>  <Molecule Name>
BTM04811

>  <Molecule Name 2>
BTM04811

>  <InChI>
InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)

>  <InChiKey>
XJZNMEMKZBFUIZ-UHFFFAOYSA-N

>  <SMILES>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H29NO9

>  <Major_Isotope_Mass>
463.184232

>  <ALogP>
-0.4161

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04811

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

>  <Precursor_InChIKey>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.1521

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 5.9999 0.0 0
M  V30 2 C 3.8971 4.5 0.0 0
M  V30 3 O 5.1961 3.75 0.0 0
M  V30 4 C 2.598 3.75 0.0 0
M  V30 5 N 2.598 2.2499 0.0 0
M  V30 6 C 1.299 1.4999 0.0 0
M  V30 7 O 0.0 2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0 CFG=2
M  V30 10 O 0.0 -2.25 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 1.299 -1.5 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 N -1.6109 1.4672 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 18 C -3.1026 1.624 0.0 0
M  V30 19 C -3.7127 0.2536 0.0 0
M  V30 20 C -3.9843 2.8375 0.0 0
M  V30 21 C -5.2045 0.0969 0.0 0
M  V30 22 C -5.4761 2.6807 0.0 0
M  V30 23 C -3.3742 4.2078 0.0 0
M  V30 24 C -6.0862 1.3104 0.0 0
M  V30 25 C -4.2559 5.4213 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 9 8
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 15 17
M  V30 26 2 18 19
M  V30 27 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{PP@BV@adlbfRfTbTRRJTV\FJZ}Zijjfj@b``J`@ !B`PBw`lb||MwHoHD@|MwHoHoDpIZJKyi`fBNjpGO{pDYhG@A~pLfT^ISDjj?@VTCi

>  <Molecule Name>
BTM04812

>  <Molecule Name 2>
BTM04812

>  <InChI>
InChI=1S/C19H24N2O4/c1-3-12-6-5-7-13-14-8-9-25-19(4-2,18(14)21-17(12)13)10-15(22)20-11-16(23)24/h5-7,21H,3-4,8-11H2,1-2H3,(H,20,22)(H,23,24)

>  <InChiKey>
CBWRKOZIXRMKNC-UHFFFAOYSA-N

>  <SMILES>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24N2O4

>  <Major_Isotope_Mass>
344.173607

>  <ALogP>
0.5495

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04812

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

>  <Precursor_InChIKey>
NNYBQONXHNTVIJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
287.1521

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.2404 -2.049 0.0 0
M  V30 2 C 12.9904 -0.75 0.0 0
M  V30 3 Cl 13.7404 -2.049 0.0 0
M  V30 4 S 11.6913 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 Cl 15.5884 -0.75 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 O 7.7942 2.25 0.0 0
M  V30 13 N 10.3923 2.25 0.0 0
M  V30 14 O 6.4952 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 11.6913 4.5 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 O 12.9904 3.75 0.0 0
M  V30 21 O 11.6913 6.0 0.0 0
M  V30 22 N 2.598 -2.25 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpp`AFkjvR}FBHQDXBFQFQRYKQJJ[IJJVUUUSMUMS@@@ !B|wcs^x`BupJHo]^}b@JH_Wx@b@JH?M_|_`BH_Wx@bOsW@ha}u{u~@Gx?b@I~@Hb}

>  <Molecule Name>
BTM04813

>  <Molecule Name 2>
BTM04813

>  <InChI>
InChI=1S/C12H18Cl3N3O6S/c13-5-12(14,15)25-4-7(10(22)17-3-9(20)21)18-8(19)2-1-6(16)11(23)24/h6-7H,1-5,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
VPTUNALCYXIZIS-UHFFFAOYSA-N

>  <SMILES>
ClC(CCl)(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18Cl3N3O6S

>  <Major_Isotope_Mass>
436.998189

>  <ALogP>
-0.5216

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04813

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSTXAVWGXDQKEL-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(=CCl)Cl

>  <Precursor_InChI>
InChI=1S/C2HCl3/c3-1-2(4)5/h1H

>  <Precursor_InChIKey>
XSTXAVWGXDQKEL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
129.9143

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgps@M^FxK^kvBHIDBBLbbbrrTRbfrRbecNPPEUSMUMS@@@ !Bu{u~O}]|bKwWo]^}uwsW?M^}u?sWoWx@u?sW?Hc|_`CWoWx@u?rH?M^}bKu~@Gx?u?q~@M^}

>  <Molecule Name>
BTM04814

>  <Molecule Name 2>
BTM04814

>  <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-9-2-1-8(5-10(9)18)28-7-12(15(25)20-6-14(23)24)21-13(22)4-3-11(19)16(26)27/h1-2,5,11-12H,3-4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
YLHPTFHZSWDIAJ-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(Cl)C=C(C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O6S

>  <Major_Isotope_Mass>
451.037162

>  <ALogP>
0.5964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04814

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

>  <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
179.93

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 Cl 12.9903 6.7499 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 15.5884 -0.75 0.0 0
M  V30 24 O 14.2894 1.5 0.0 0
M  V30 25 N 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgps@M^FxK^kvBHHDJbLbbbRrTrbfrRbecAPPQUSMUMS@@@ !BOwy}bKwW@h`?_c}~@Gz}upJHOwx@_kvH@h`BbC}~oX`@_kvH?H`?_`A~o]^}b@KW@hb}b@A~

>  <Molecule Name>
BTM04815

>  <Molecule Name 2>
BTM04815

>  <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-8-1-2-9(18)12(5-8)28-7-11(15(25)20-6-14(23)24)21-13(22)4-3-10(19)16(26)27/h1-2,5,10-11H,3-4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
AJDGEYRZYSJIIE-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O6S

>  <Major_Isotope_Mass>
451.037162

>  <ALogP>
0.5964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04815

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

>  <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
179.93

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 Cl 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 10.3923 -0.5 0.0 0
M  V30 24 O 9.5262 1.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgps@M^FxK^kvBHHDRbLbbbRRLRbfrRbecAPPQUSMUMS@@@ !B_c~Ho]^}bOq~Owx?bKwWo]]}bOrHoWx@bOrH?M\B_`BHoWx@bOsW@hb}uwu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM04816

>  <Molecule Name 2>
BTM04816

>  <InChI>
InChI=1S/C16H19Cl2N3O6S/c17-8-1-3-12(9(18)5-8)28-7-11(15(25)20-6-14(23)24)21-13(22)4-2-10(19)16(26)27/h1,3,5,10-11H,2,4,6-7,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
IPRUSXUJSIWPDD-UHFFFAOYSA-N

>  <SMILES>
C1(=C(Cl)C=C(Cl)C=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O6S

>  <Major_Isotope_Mass>
451.037162

>  <ALogP>
0.5964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04816

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

>  <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
179.93

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 C 10.3923 3.7499 0.0 0
M  V30 6 Cl 10.3923 8.25 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 S 10.3923 2.2499 0.0 0
M  V30 9 C 11.6913 4.4999 0.0 0
M  V30 10 C 9.0932 1.4999 0.0 0
M  V30 11 Cl 12.9903 3.7499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwpp`CAgzOQ{NBHiD\BEQFQQJJEKQJJ[IJJVLEMUUUSMUMSH@@ !BbKvH@gx?bGwWoXa}bOq~Oxb}bKvH?Hb}_`BH?M_|bOq~@Hb}_`BH@hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04817

>  <Molecule Name 2>
BTM04817

>  <InChI>
InChI=1S/C16H20Cl3N3O6S/c17-7-3-9(19)12(4-8(7)18)29-6-11(15(26)21-5-14(24)25)22-13(23)2-1-10(20)16(27)28/h3-4,7,10-12H,1-2,5-6,20H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)

>  <InChiKey>
CXUARJCUTBWYDA-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(Cl)C=C(Cl)C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O6S

>  <Major_Isotope_Mass>
487.013839

>  <ALogP>
-0.3496

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04817

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=C(Cl)C=C1

>  <Precursor_InChI>
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

>  <Precursor_InChIKey>
PBKONEOXTCPAFI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
179.93

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}klITTmUUUP@UP@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHKzBJOsg

>  <Molecule Name>
BTM04818

>  <Molecule Name 2>
BTM04818

>  <InChI>
InChI=1S/C15H20O7/c1-7(2)8-3-5-9(6-4-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h3-7,10-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
SNKJPAACBYGQFK-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
0.1775

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04818

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUQWHNMBPIWGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1O)C(C)C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

>  <Precursor_InChIKey>
YQUQWHNMBPIWGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzIKJRju@AT@@ !BMH^KA?A|M{pH_]B|_g~H?]C}_g?po[y?|Kp

>  <Molecule Name>
BTM04819

>  <Molecule Name 2>
BTM04819

>  <InChI>
InChI=1S/C9H12O4S/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h3-7H,1-2H3,(H,10,11,12)

>  <InChiKey>
ATVYHUAANHMUAO-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1OS(O)(=O)=O)C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
1.5869

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04819

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQUQWHNMBPIWGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1O)C(C)C

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3

>  <Precursor_InChIKey>
YQUQWHNMBPIWGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.1667 0.0054 0.0 0
M  V30 2 C 7.1448 -0.2024 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 O 7.5515 -1.1159 0.0 0
M  V30 5 N 7.6448 0.6635 0.0 0
M  V30 6 C 6.9757 1.4067 0.0 0
M  V30 7 C 5.1961 1.5 0.0 0
M  V30 8 O 7.1836 2.3848 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 2.598 0.9999 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 O 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 0.866 -1.0 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -3.4641 -0.4999 0.0 0
M  V30 27 C -2.598 1.0 0.0 0
M  V30 28 C -3.4641 -1.4999 0.0 0
M  V30 29 C -2.598 -2.9999 0.0 0
M  V30 30 C -4.3301 0.0 0.0 0
M  V30 31 O -4.3301 -1.9999 0.0 0
M  V30 32 C -5.1961 -1.4999 0.0 0
M  V30 33 O -5.1961 -0.4999 0.0 0
M  V30 34 C -6.0621 -1.9999 0.0 0
M  V30 35 C -6.0621 0.0 0.0 0
M  V30 36 O -6.0621 -2.9999 0.0 0
M  V30 37 C -6.9282 -1.4999 0.0 0
M  V30 38 C -6.0621 1.0 0.0 0
M  V30 39 C -6.9282 -0.4999 0.0 0
M  V30 40 O -7.7942 -1.9999 0.0 0
M  V30 41 O -5.1961 1.5 0.0 0
M  V30 42 O -6.9282 1.5 0.0 0
M  V30 43 O -7.7942 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 39 43
M  V30 43 1 5 6
M  V30 44 1 13 14
M  V30 45 1 22 23
M  V30 46 1 26 28
M  V30 47 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_XMH@BLNGHg`\^QYUP@cIEEBmDedeHeieEEbheELhbJCKJfimbVZZf@Bjj`BJjjjfhb@@@ !BpS|`nn_CdMV\YxhP@BFsnE?IbmBsAGNXRbCs^LhP|wbH@m\B|wm~@Gx@upJH@gx@_`BHoX`BupJH@gx@b@HH_Wz@b@KW?OC|bGu~`Kx@_c~H?H`B

>  <Molecule Name>
BTM04820

>  <Molecule Name 2>
BTM04820

>  <InChI>
InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)

>  <InChiKey>
NUTWTXPQUHCSIQ-UHFFFAOYSA-N

>  <SMILES>
C1(C)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(C)=C3C(=C1C)OC(C)(COC4=CC=C(CC5SC(=O)NC5=O)C=C4)CC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H35NO11S

>  <Major_Isotope_Mass>
617.193082

>  <ALogP>
3.495

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04820

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXPHKUHSUJUWKP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=C(O)C(C)=C2C(=C1C)OC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)CC2

>  <Precursor_InChI>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)

>  <Precursor_InChIKey>
GXPHKUHSUJUWKP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
441.1609

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.5 0.0 0
M  V30 2 C 5.1961 -3.5 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 6.0621 -1.9999 0.0 0
M  V30 6 C 6.9282 -3.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 C 6.9282 -1.4999 0.0 0
M  V30 10 O 6.9282 -4.5 0.0 0
M  V30 11 C 7.7942 -3.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 O 8.6602 -1.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOLjackgolbbbTTVLRVrTRbfTSGBadRTvsPTQ@PEUUTuA@@@ !B_`BH?M_|_`BHoWx@u?rH?Gx?bOsW?Hb}o`BWOXc|E?sw?O\}UwpwwPF?e?sWO[z@m{w~wy_|U?qH_]\}ust

>  <Molecule Name>
BTM04821

>  <Molecule Name 2>
BTM04821

>  <InChI>
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)

>  <InChiKey>
DFIUUCDSSKATFP-UHFFFAOYSA-N

>  <SMILES>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04821

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.4999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 3.4641 -3.4999 0.0 0
M  V30 8 O 2.598 -2.9999 0.0 0
M  V30 9 C 1.732 -1.4999 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -4.4999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -4.9999 0.0 0
M  V30 15 C 4.3301 -4.9999 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.598 -5.9999 0.0 0
M  V30 18 C 4.3301 -5.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 3.4641 -6.4999 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -7.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 18 20
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NIOBfackgolbbbTTVLRRVbRffTSGBadVTvsPTQ@PQUUTuA@@@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW?Hb}o`BWoXc|E?sw?Hb}C{wp?G{_UwrHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM04822

>  <Molecule Name 2>
BTM04822

>  <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)

>  <InChiKey>
BDCRTIDKZGEVEN-UHFFFAOYSA-N

>  <SMILES>
C=12C(CC(OC1C=C(C=C2O)OC3OC(C(O)C(O)C3O)C(O)=O)C4=CC=C(C=C4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04822

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O 2.598 -3.0 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.9282 1.4999 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C 6.9282 2.4999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O 7.7942 2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 7 8
M  V30 33 1 11 13
M  V30 34 1 21 25
M  V30 35 1 24 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\PM@@@NI@hfmckgodfYYg^VWY{VVNECBanef`hbHJ`jJijB@@@ !B_`BH@m\B_`BH_Wx@upJH@gx?bOsW?Ha}bGv~@I^}bOsp?G{_E?sw?Hb}uwwp_P~}bOq~w{x?Uwq~@Hb}bKt

>  <Molecule Name>
BTM04823

>  <Molecule Name 2>
BTM04823

>  <InChI>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,12,16-19,21-23,25-27H,7H2,(H,28,29)

>  <InChiKey>
ZTQGTBHHQGGBSV-UHFFFAOYSA-N

>  <SMILES>
C=12C(CC(OC1C=C(C=C2OC3OC(C(O)C(O)C3O)C(O)=O)O)C4=CC=C(C=C4)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20O11

>  <Major_Isotope_Mass>
448.100561

>  <ALogP>
0.6229

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04823

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0 CFG=1
M  V30 13 O -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -4.3301 -1.9999 0.0 0
M  V30 16 C -3.4641 -3.4999 0.0 0
M  V30 17 C -4.3301 -2.9999 0.0 0
M  V30 18 C -5.1961 -1.4999 0.0 0
M  V30 19 O -3.4641 -4.4999 0.0 0
M  V30 20 C -5.1961 -3.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 22 O -5.1961 -4.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 O -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 10 11
M  V30 25 1 16 17
M  V30 26 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@J@HHpPrZ}@DYIH]DeeDeDehiJ|DkUj@Bj`PbHah`@ !BmH]K~w@BMspH@uA|?g}H_]C}?g?p__A|_g?p__C}_g?p_Gy?|Gwp_Wy?|Gspo@

>  <Molecule Name>
BTM04824

>  <Molecule Name 2>
BTM04824

>  <InChI>
InChI=1S/C15H12O8S/c16-9-5-11(17)15-12(18)7-13(22-14(15)6-9)8-1-3-10(4-2-8)23-24(19,20)21/h1-6,13,16-17H,7H2,(H,19,20,21)

>  <InChiKey>
LQAWJBRSYCPTLK-UHFFFAOYSA-N

>  <SMILES>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12O8S

>  <Major_Isotope_Mass>
352.025288

>  <ALogP>
2.0323

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04824

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12C(CC(OC1C=C(C=C2O)O)C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

>  <Precursor_InChIKey>
FTVWIRXFELQLPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0684

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 N 10.3923 4.4999 0.0 0 CHG=1
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 O 11.2583 3.9999 0.0 0
M  V30 23 O 10.3923 5.4999 0.0 0 CHG=-1
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoHJBNVRlwjmGL}pABY[vRIJJIIQZYYJIPrqSjhJBXZjZZf@@@ !BbKwW_Xc|upI~@Hb}uwu~@H`Bb@KW@hc|upJHoWx@uwu~@Hc|upKW@hb}_`CW_]]}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM04825

>  <Molecule Name 2>
BTM04825

>  <InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <SMILES>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22N4O8S

>  <Major_Isotope_Mass>
442.115835

>  <ALogP>
-0.3891

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04825

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGCNHWXDPDPSBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CCl)C=C1

>  <Precursor_InChI>
InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

>  <Precursor_InChIKey>
KGCNHWXDPDPSBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
171.0087

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 S 5.1961 -1.5 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 -3.0 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 3.4641 -3.4999 0.0 0
M  V30 19 N 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -3.4999 0.0 0
M  V30 28 C -3.4641 -4.4999 0.0 0
M  V30 29 O -4.3301 -4.9999 0.0 0
M  V30 30 C -2.598 -4.9999 0.0 0
M  V30 31 C -4.3301 -5.9999 0.0 0
M  V30 32 O -1.732 -4.5 0.0 0
M  V30 33 C -2.598 -5.9999 0.0 0
M  V30 34 C -5.1961 -6.4999 0.0 0
M  V30 35 C -3.4641 -6.4999 0.0 0
M  V30 36 O -1.732 -6.5 0.0 0
M  V30 37 O -6.0621 -5.9999 0.0 0
M  V30 38 O -5.1961 -7.4999 0.0 0
M  V30 39 O -3.4641 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 8
M  V30 40 1 11 12
M  V30 41 1 16 18
M  V30 42 1 23 24
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]\ND@FDnecolRZVPHaPHRYVyYu_e]UefvZNEMOHfn`TX@bhHHjjjjjjZHh@@ !BrKwH?Gy_rKwHo\c|_e?HoWy@rKu~W|c|r@KHo\b}_dCH?L`B_dCHo\`Br@KHo\`B_dCH@gy@U?ph@gy@rCu~@I\BJ@KH@i^}_dC~P@

>  <Molecule Name>
BTM04826

>  <Molecule Name 2>
BTM04826

>  <InChI>
InChI=1S/C27H34ClN3O7S/c28-17-6-7-21-19(16-17)31(18-4-1-2-5-20(18)39-21)9-3-8-29-10-12-30(13-11-29)14-15-37-27-24(34)22(32)23(33)25(38-27)26(35)36/h1-2,4-7,16,22-25,27,32-34H,3,8-15H2,(H,35,36)

>  <InChiKey>
XEDBVLZMUGURJS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)N(CCCN3CCN(CCOC4OC(C(O)=O)C(C(C4O)O)O)CC3)C5=C(S2)C=CC(Cl)=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34ClN3O7S

>  <Major_Isotope_Mass>
579.180599

>  <ALogP>
2.5449

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04826

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)N(CCCN3CCN(CCO)CC3)C4=C(S2)C=CC(Cl)=C4

>  <Precursor_InChI>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

>  <Precursor_InChIKey>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.1485

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 S 5.1961 -1.5 0.0 0
M  V30 12 C 4.3301 -2.0 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 -3.0 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 3.4641 -3.4999 0.0 0
M  V30 19 N 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -3.4999 0.0 0
M  V30 28 S -3.4641 -4.4999 0.0 0
M  V30 29 O -4.4641 -4.4999 0.0 0
M  V30 30 O -2.4641 -4.4999 0.0 0
M  V30 31 O -3.4641 -5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 6 8
M  V30 32 1 11 12
M  V30 33 1 16 18
M  V30 34 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eod\BL@FDneckg`HaPHvBDfUnV]WyWUZhxTt|bZz`BJ``bjjjVH`@@ !BbKvH@gx?bKvHoX`B_c}HoWx@bKu~Ox`Bb@JHoXb}_`BH@h`B_`BH_X`Bb@JH_X`B_`BH@gx@WrfUDH`B

>  <Molecule Name>
BTM04827

>  <Molecule Name 2>
BTM04827

>  <InChI>
InChI=1S/C21H26ClN3O4S2/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)30-21)9-3-8-23-10-12-24(13-11-23)14-15-29-31(26,27)28/h1-2,4-7,16H,3,8-15H2,(H,26,27,28)

>  <InChiKey>
LYSQANOWWZYDDH-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)N(CCCN3CCN(CCOS(O)(=O)=O)CC3)C4=C(S2)C=CC(Cl)=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26ClN3O4S2

>  <Major_Isotope_Mass>
483.105326

>  <ALogP>
4.1408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04827

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)N(CCCN3CCN(CCO)CC3)C4=C(S2)C=CC(Cl)=C4

>  <Precursor_InChI>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

>  <Precursor_InChIKey>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.1485

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -7.7942 -1.9999 0.0 0
M  V30 24 C -6.9282 -3.4999 0.0 0
M  V30 25 C -7.7942 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 18 19
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{`p@I@PSfkIMrsZ}kljITT}FuUUU@A@A@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@bOrH@gx@b@JH_Wx@bOrH@gx@

>  <Molecule Name>
BTM04828

>  <Molecule Name 2>
BTM04828

>  <InChI>
InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-17,19-22H,(H,23,24)

>  <InChiKey>
DFWNGAZZEUXOOJ-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)C2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19NO6

>  <Major_Isotope_Mass>
345.121237

>  <ALogP>
1.2313

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04828

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMVOXQPQNTYEKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

>  <Precursor_InChIKey>
DMVOXQPQNTYEKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 -2.9999 0.0 0
M  V30 12 C -5.1961 -2.2499 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 14 C -6.4951 -2.9999 0.0 0
M  V30 15 C -5.1961 -5.2499 0.0 0
M  V30 16 C -6.4951 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 9 10
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`qa@@D@RYyWYTTg^Z`@`@@@@ !B_c~Ho]^}bOrHoWx@b@JH?Gx@bOrH_Wx@bOrH?Gx@

>  <Molecule Name>
BTM04829

>  <Molecule Name 2>
BTM04829

>  <InChI>
InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)

>  <InChiKey>
SVLDILRDQOVJED-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C(C=C1)C2=CC=CC=C2)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13NO

>  <Major_Isotope_Mass>
211.099714

>  <ALogP>
2.6998

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04829

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMVOXQPQNTYEKQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C(C=C1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2

>  <Precursor_InChIKey>
DMVOXQPQNTYEKQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.4611 4.5425 0.0 0
M  V30 2 C 16.2111 3.2434 0.0 0
M  V30 3 C 13.9778 4.766 0.0 0
M  V30 4 C 15.663 1.8471 0.0 0
M  V30 5 C 17.6943 3.467 0.0 0
M  V30 6 C 12.8782 3.7458 0.0 0
M  V30 7 C 13.644 6.2284 0.0 0
M  V30 8 N 14.2297 1.405 0.0 0
M  V30 9 C 16.5983 0.6744 0.0 0
M  V30 10 C 18.6295 2.2942 0.0 0
M  V30 11 C 12.9903 2.2499 0.0 0
M  V30 12 C 11.4449 4.1879 0.0 0
M  V30 13 C 12.2107 6.6705 0.0 0
M  V30 14 C 18.0815 0.8979 0.0 0
M  V30 15 N 11.6913 1.4999 0.0 0
M  V30 16 C 11.1111 5.6503 0.0 0
M  V30 17 C 10.3923 2.2499 0.0 0
M  V30 18 C 11.6913 0.0 0.0 0
M  V30 19 C 9.0932 1.5 0.0 0
M  V30 20 C 10.3923 -0.75 0.0 0
M  V30 21 N 9.0932 0.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 O 5.1961 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0
M  V30 27 O 1.299 0.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 O -1.299 0.0 0.0 0
M  V30 30 C 0.0 -2.2499 0.0 0
M  V30 31 C -2.598 -0.7499 0.0 0
M  V30 32 O 1.299 -3.0 0.0 0
M  V30 33 C -1.299 -2.9999 0.0 0
M  V30 34 C -3.8971 0.0 0.0 0
M  V30 35 C -2.598 -2.2499 0.0 0
M  V30 36 O -1.299 -4.4999 0.0 0
M  V30 37 O -3.8971 1.5 0.0 0
M  V30 38 O -5.1961 -0.7499 0.0 0
M  V30 39 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 8 11
M  V30 40 1 10 14
M  V30 41 1 13 16
M  V30 42 1 20 21
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]\AH@NGBnecolRZVP@cIEEEDhmdYdldddheELhnEIKCOLb`TZ@HHBJjjjjjjZPh@@ !B]zupk]d_fyRFG|RTCOnoqZ?EL?o`q^CEfyPR}|RT`ADciqKwDo\ciqKwHz\R}rNgDo\ciqKw@AGCI~IwwzybCxCapr_Ciqshxg_b]p

>  <Molecule Name>
BTM04830

>  <Molecule Name 2>
BTM04830

>  <InChI>
InChI=1S/C27H33N3O8S/c31-21-22(32)24(26(34)35)38-27(23(21)33)37-16-15-36-14-13-29-9-11-30(12-10-29)25-17-5-1-3-7-19(17)39-20-8-4-2-6-18(20)28-25/h1-8,21-24,27,31-33H,9-16H2,(H,34,35)

>  <InChiKey>
RLGZULGIHYRLMK-UHFFFAOYSA-N

>  <SMILES>
S1C2=C(N=C(N3CCN(CCOCCOC4OC(C(O)=O)C(C(C4O)O)O)CC3)C5=C1C=CC=C5)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H33N3O8S

>  <Major_Isotope_Mass>
559.198836

>  <ALogP>
1.3581

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04830

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
URKOMYMAXPYINW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C2=C(N=C(N3CCN(CCOCCO)CC3)C4=C1C=CC=C4)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

>  <Precursor_InChIKey>
URKOMYMAXPYINW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
383.1667

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 6.5621 -0.866 0.0 0
M  V30 3 O 5.5621 0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 N 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 N -1.732 -1.4999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 N -3.4243 -1.4366 0.0 0
M  V30 19 C -2.5233 -2.9972 0.0 0
M  V30 20 C -4.3798 -1.7314 0.0 0
M  V30 21 C -3.2563 -3.6773 0.0 0
M  V30 22 C -1.5677 -3.2919 0.0 0
M  V30 23 C -4.7452 -2.6623 0.0 0
M  V30 24 C -5.0033 -0.9496 0.0 0
M  V30 25 S -4.2452 -3.5283 0.0 0
M  V30 26 C -3.0338 -4.6523 0.0 0
M  V30 27 C -1.3452 -4.2668 0.0 0
M  V30 28 C -5.734 -2.8113 0.0 0
M  V30 29 C -5.9922 -1.0986 0.0 0
M  V30 30 C -2.0783 -4.947 0.0 0
M  V30 31 C -6.3575 -2.0295 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 2 26 30
M  V30 30 2 28 31
M  V30 31 1 15 16
M  V30 32 1 23 25
M  V30 33 1 27 30
M  V30 34 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eod\JD@EOHhDLBN@@`XHrRPyIIQIYQJJJIKYsqhYZxyyZjjjjZ@H@B`@@@ !BZLqDFzuPxq^lJJuPkBbmTJphkUBlJG|nkUBmTG|nkUA?_kQX|ucY`BCEah@_qX?bANPDyCodN~P`qQ?E

>  <Molecule Name>
BTM04831

>  <Molecule Name 2>
BTM04831

>  <InChI>
InChI=1S/C21H25N3O5S2/c25-31(26,27)29-16-15-28-14-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)30-20-8-4-2-6-18(20)22-21/h1-8H,9-16H2,(H,25,26,27)

>  <InChiKey>
IWQYKBNFLURDMF-UHFFFAOYSA-N

>  <SMILES>
S1C2=C(N=C(N3CCN(CCOCCOS(O)(=O)=O)CC3)C4=C1C=CC=C4)C=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H25N3O5S2

>  <Major_Isotope_Mass>
463.123563

>  <ALogP>
2.954

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04831

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
URKOMYMAXPYINW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C2=C(N=C(N3CCN(CCOCCO)CC3)C4=C1C=CC=C4)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

>  <Precursor_InChIKey>
URKOMYMAXPYINW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
383.1667

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 N 3.4641 -0.4999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 N 0.866 0.0 0.0 0
M  V30 7 C 1.732 -1.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 3.4641 -3.4999 0.0 0
M  V30 14 C 1.732 -3.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 O 0.866 -2.0 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 3.4641 -4.4999 0.0 0
M  V30 19 C 1.732 -4.5 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 N 2.598 -4.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 7 8
M  V30 27 1 17 21
M  V30 28 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegqp@DTZAWj}GMIeevYYVweg@eRujej`jBhZh@@ !Bu{u~O}_|uwu~@M]}upJH@m^}bKu~@M_|_c~H@m_|bOsWo]^}bKu~@Gx@_c}~Ox`Bb@H

>  <Molecule Name>
BTM04832

>  <Molecule Name 2>
BTM04832

>  <InChI>
InChI=1S/C16H17N3O7/c20-10-11(21)13(16(24)25)26-15(12(10)22)19-9-5-8(6-18-14(9)23)7-1-3-17-4-2-7/h1-6,10-13,15,19-22H,(H,18,23)(H,24,25)

>  <InChiKey>
RQWHJSFGKHBWCV-UHFFFAOYSA-N

>  <SMILES>
C=1(NC2OC(C(O)C(O)C2O)C(O)=O)C(=O)NC=C(C3=CC=NC=C3)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17N3O7

>  <Major_Isotope_Mass>
363.10665

>  <ALogP>
-0.6896

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04832

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RNLQIBCLLYYYFJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N)C(=O)NC=C(C2=CC=NC=C2)C1

>  <Precursor_InChI>
InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)

>  <Precursor_InChIKey>
RNLQIBCLLYYYFJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
187.0745

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.6023 -5.852 0.0 0
M  V30 2 C 3.1901 -5.043 0.0 0
M  V30 3 C 4.1846 -5.1475 0.0 0
M  V30 4 C 2.7834 -4.1294 0.0 0
M  V30 5 C 4.7724 -4.3385 0.0 0
M  V30 6 C 3.3712 -3.3204 0.0 0
M  V30 7 C 4.3657 -3.4249 0.0 0
M  V30 8 C 4.9535 -2.6159 0.0 0
M  V30 9 O 5.948 -2.7205 0.0 0
M  V30 10 N 4.5467 -1.7024 0.0 0
M  V30 11 C 5.0467 -0.8364 0.0 0
M  V30 12 C 3.5686 -1.4945 0.0 0
M  V30 13 C 4.3776 -0.0932 0.0 0
M  V30 14 C 6.0249 -0.6284 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 2.8254 -2.1636 0.0 0
M  V30 17 C 4.6866 0.8577 0.0 0
M  V30 18 C 6.3339 0.3225 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 5.6648 1.0657 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 O 5.9738 2.0167 0.0 0
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 5.3046 2.7599 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 O -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 O 0.866 -2.0 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -0.866 -2.9999 0.0 0
M  V30 35 O -2.598 1.0 0.0 0
M  V30 36 O -3.4641 -0.4999 0.0 0
M  V30 37 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 6 7
M  V30 38 1 13 15
M  V30 39 1 18 20
M  V30 40 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQXEH@IAJfnekhT\RPHaIe]nYe_V_efvZFCGHlg`X@IjA`bfjjjfbH@@ !BpLZTf~j`pL[@qnhPpBYTv~i`XNhSfGx@bGtlfC}~bOrH@jU`bGuTaHc|pAfeXHb}UHRehL@YU@Qj[ySxYVC@F\CigrYTAMPD

>  <Molecule Name>
BTM04833

>  <Molecule Name 2>
BTM04833

>  <InChI>
InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)

>  <InChiKey>
QCBWEVBGELGABM-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24ClNO10

>  <Major_Isotope_Mass>
533.108874

>  <ALogP>
2.5924

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04833

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIGDMFJXJATDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

>  <Precursor_InChIKey>
CGIGDMFJXJATDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.0767

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3344 -5.852 0.0 0
M  V30 2 C 4.9222 -5.043 0.0 0
M  V30 3 C 5.9167 -5.1475 0.0 0
M  V30 4 C 4.5154 -4.1294 0.0 0
M  V30 5 C 6.5045 -4.3385 0.0 0
M  V30 6 C 5.1032 -3.3204 0.0 0
M  V30 7 C 6.0977 -3.4249 0.0 0
M  V30 8 C 6.6855 -2.6159 0.0 0
M  V30 9 O 7.68 -2.7205 0.0 0
M  V30 10 N 6.2788 -1.7024 0.0 0
M  V30 11 C 6.7788 -0.8364 0.0 0
M  V30 12 C 5.3006 -1.4945 0.0 0
M  V30 13 C 6.1096 -0.0932 0.0 0
M  V30 14 C 7.7569 -0.6284 0.0 0
M  V30 15 C 5.1961 -0.5 0.0 0
M  V30 16 C 4.5575 -2.1636 0.0 0
M  V30 17 C 6.4187 0.8577 0.0 0
M  V30 18 C 8.0659 0.3225 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 C 7.3968 1.0657 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 O 7.7058 2.0167 0.0 0
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 N 2.598 0.0 0.0 0
M  V30 25 C 7.0367 2.7599 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 6 7
M  V30 30 1 13 15
M  V30 31 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQR@I]EUns`bDfUvyfU}Y}jLLzNX@IjA`bfjX`@@ !BpLZTf~j`pL[@qnhPpBYTv~i`XNhSfGx@bGtlfC}~bOrH@jU`bGuTaHc|pAfeXHb}UHReXI|fUHP

>  <Molecule Name>
BTM04834

>  <Molecule Name 2>
BTM04834

>  <InChI>
InChI=1S/C21H19ClN2O5/c1-12-16(10-19(25)23-11-20(26)27)17-9-15(29-2)7-8-18(17)24(12)21(28)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,23,25)(H,26,27)

>  <InChiKey>
NEAUYGMNRFJYLA-UHFFFAOYSA-N

>  <SMILES>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H19ClN2O5

>  <Major_Isotope_Mass>
414.098249

>  <ALogP>
3.558

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04834

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CGIGDMFJXJATDK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O

>  <Precursor_InChI>
InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

>  <Precursor_InChIKey>
CGIGDMFJXJATDK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
357.0767

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 O -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkER[efu{WQJbejjjj@Bh@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@U?pO@ox@M?sW?P

>  <Molecule Name>
BTM04835

>  <Molecule Name 2>
BTM04835

>  <InChI>
InChI=1S/C13H16O8/c14-5-6-1-3-7(4-2-6)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)

>  <InChiKey>
FLWQJXIDAGIGBN-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
-0.7167

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04835

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

>  <Precursor_InChIKey>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 O -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklJ`HSBL@cIIChdliUZ`@h@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?

>  <Molecule Name>
BTM04836

>  <Molecule Name 2>
BTM04836

>  <InChI>
InChI=1S/C7H8O5S/c8-5-6-1-3-7(4-2-6)12-13(9,10)11/h1-4,8H,5H2,(H,9,10,11)

>  <InChiKey>
XDDORLQDDNNWGV-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OS(O)(=O)=O)C=C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O5S

>  <Major_Isotope_Mass>
204.009244

>  <ALogP>
0.6927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04836

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

>  <Precursor_InChIKey>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 12 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklJ`HSBL@cIICeDeeuZh@H@@ !BrnA@r]_|oc?~@M\B_`BW_Y_|}pKw_U_|

>  <Molecule Name>
BTM04837

>  <Molecule Name 2>
BTM04837

>  <InChI>
InChI=1S/C7H8O5S/c8-7-3-1-6(2-4-7)5-12-13(9,10)11/h1-4,8H,5H2,(H,9,10,11)

>  <InChiKey>
UADYGGYNNBDDQR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(O)C=C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O5S

>  <Major_Isotope_Mass>
204.009244

>  <ALogP>
1.0367

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04837

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)CO

>  <Precursor_InChI>
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

>  <Precursor_InChIKey>
BVJSUAQZOZWCKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 0.0 0.0 0
M  V30 2 O 9.8432 1.299 0.0 0
M  V30 3 O 8.3432 1.299 0.0 0
M  V30 4 N 7.7942 -0.75 0.0 0 VAL=4
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 7.7942 -2.25 0.0 0
M  V30 8 C 10.3923 -2.25 0.0 0
M  V30 9 C 11.6913 0.0 0.0 0
M  V30 10 O 6.4951 1.5 0.0 0
M  V30 11 N 5.1961 -0.75 0.0 0
M  V30 12 O 9.0932 -3.0 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 C 11.6913 -3.0 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 9.0932 -4.5 0.0 0
M  V30 18 O 5.1961 -2.25 0.0 0
M  V30 19 C 6.4951 -4.5 0.0 0
M  V30 20 C 12.9903 -2.25 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 10.3923 -5.25 0.0 0
M  V30 23 C 7.7942 -5.25 0.0 0
M  V30 24 O 5.1961 -5.25 0.0 0
M  V30 25 C 14.2894 -3.0 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 11.6913 -4.5 0.0 0
M  V30 28 O 10.3923 -6.75 0.0 0
M  V30 29 O 7.7942 -6.75 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 1 15 20
M  V30 31 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgQJ@LJ`bVh}Wlx@cIICEEEDleEeLdhb{JVkU@uAUEUSTP@@ !BraA@JWx?u?sWoXb}_`CW_Wx?u?q~Oxc|u?sW?M^}bGu~@Ha}uwwW?Gx?bOrH@m\Bu{wWoXb}bKwW@`

>  <Molecule Name>
BTM04838

>  <Molecule Name 2>
BTM04838

>  <InChI>
InChI=1S/C18H27N2O9S/c1-3-4-9-19-18(26)20(30(27,28)11-7-5-10(2)6-8-11)16-14(23)12(21)13(22)15(29-16)17(24)25/h5-8,12-16,20-23H,3-4,9H2,1-2H3,(H,19,26)(H,24,25)

>  <InChiKey>
WNNRJGOAOTXSDU-UHFFFAOYSA-N

>  <SMILES>
O=S(=O)(C1=CC=C(C=C1)C)[NH](C(=O)NCCCC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H27N2O9S

>  <Major_Isotope_Mass>
447.143726

>  <ALogP>
-1.2696

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04838

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JLRGJRBPOGGCBT-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC

>  <Precursor_InChI>
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

>  <Precursor_InChIKey>
JLRGJRBPOGGCBT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1038

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 6.9282 2.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 8.6602 2.5 0.0 0
M  V30 19 O 7.7942 4.0 0.0 0
M  V30 20 N 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmqr@FJsRVhijt@QdbRTrbfrRbeeTuLuTuL@@ !BuwvH_]\Bb@KW_Xa}_`BH?H`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM04839

>  <Molecule Name 2>
BTM04839

>  <InChI>
InChI=1S/C12H19N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h3,7-8H,1-2,4-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)

>  <InChiKey>
VKLQBAQSSOPXGF-UHFFFAOYSA-N

>  <SMILES>
O=CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O7S

>  <Major_Isotope_Mass>
349.094371

>  <ALogP>
-3.0603

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04839

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=CCCl

>  <Precursor_InChI>
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2

>  <Precursor_InChIKey>
QSKPIOLLBIHNAC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
77.98724

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 N 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncap@J`PSdmVR[efu{WVDjJVjjjh@Jj@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c?~@@~}CpIW@i^}MpKW_[x?MpH

>  <Molecule Name>
BTM04840

>  <Molecule Name 2>
BTM04840

>  <InChI>
InChI=1S/C15H21NO7/c1-7(16)6-8-2-4-9(5-3-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h2-5,7,10-13,15,17-19H,6,16H2,1H3,(H,20,21)

>  <InChiKey>
XIHQRUBFTICMDA-UHFFFAOYSA-N

>  <SMILES>
C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(CC(N)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO7

>  <Major_Isotope_Mass>
327.131802

>  <ALogP>
-0.9546

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04840

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIKNHHRFLCDOEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(O)C=CC(CC(N)C)=C1

>  <Precursor_InChI>
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3

>  <Precursor_InChIKey>
GIKNHHRFLCDOEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.0997

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0 CFG=1
M  V30 14 N 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 13 12
M  V30 13 1 13 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B`KaLH@cIIChdleIUZ`@jbCH@ !BLpStaJb}E}th`b`}O`AH_JaB?f@h@bc]oa|h@`

>  <Molecule Name>
BTM04841

>  <Molecule Name 2>
BTM04841

>  <InChI>
InChI=1S/C9H13NO4S/c1-7(10)6-8-2-4-9(5-3-8)14-15(11,12)13/h2-5,7H,6,10H2,1H3,(H,11,12,13)

>  <InChiKey>
JVWUPCYNUBRYNC-UHFFFAOYSA-N

>  <SMILES>
C1=C(OS(O)(=O)=O)C=CC(CC(N)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO4S

>  <Major_Isotope_Mass>
231.056529

>  <ALogP>
0.4548

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04841

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIKNHHRFLCDOEU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(O)C=CC(CC(N)C)=C1

>  <Precursor_InChI>
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3

>  <Precursor_InChIKey>
GIKNHHRFLCDOEU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.0997

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 1.0 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 6.9282 -1.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 7.7942 -2.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 8.6602 -1.5 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 10 13
M  V30 32 1 12 15
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPI@@@HdbnmckglbbbbRRfLtJbTTrbdLt\FVZ@@@bfjjjZB@@@ !Bu?r~@M^}b@IW?M_|?c}~@Gx@u{wWo]_|b@K~Oxa}_`BH@gx?bGwp@g{_bKwW__A}bOq~wwx?_`BHoXb}

>  <Molecule Name>
BTM04842

>  <Molecule Name 2>
BTM04842

>  <InChI>
InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)

>  <InChiKey>
PBTXSZZKPHBHMA-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=CC(=C1)C(C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O9

>  <Major_Isotope_Mass>
430.126382

>  <ALogP>
1.3312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04842

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKYWVDODHFEZIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=CC(=C1)C(C(=O)O)C)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

>  <Precursor_InChIKey>
DKYWVDODHFEZIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0942

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 0.9999 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 8.6602 -1.5 0.0 0
M  V30 8 C 9.5262 0.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 -2.0 0.0 0
M  V30 11 C 9.5262 -2.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0 CFG=2
M  V30 15 C 10.3923 -1.5 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 N 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 14 9
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17 CFG=3
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 10 13
M  V30 24 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`P@D`cUnQQQQIISFZEJRMisP@@DTuLDKT@@ !B_`BH@m_|bGu~`Gx@u{vH@hc|u?sW?Gx@bKwWoXc|_c}~@Hb}b@JHoWx?b@H

>  <Molecule Name>
BTM04843

>  <Molecule Name 2>
BTM04843

>  <InChI>
InChI=1S/C18H17NO4/c1-12(18(23)19-11-16(20)21)14-8-5-9-15(10-14)17(22)13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,19,23)(H,20,21)

>  <InChiKey>
QVSSXCLPZPMCSA-UHFFFAOYSA-N

>  <SMILES>
O=C(C1=CC=CC(=C1)C(C(=O)NCC(O)=O)C)C2=CC=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H17NO4

>  <Major_Isotope_Mass>
311.115758

>  <ALogP>
2.2968

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04843

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DKYWVDODHFEZIM-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1=CC=CC(=C1)C(C(=O)O)C)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

>  <Precursor_InChIKey>
DKYWVDODHFEZIM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0942

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 S 6.9282 1.4999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 F 5.5621 2.1339 0.0 0
M  V30 7 F 5.1961 3.5 0.0 0
M  V30 8 F 6.5621 3.866 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 9.5262 1.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespr`IVZYqZcfCDPDTdFRGICHheHkDhildhiYUUUSMUMS@@@ !B_c?W_Xa}u?rH?KQ{|woW_]\B_c?W_]]}bGu~O}_|_c?W_Xa}upJH@gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM04844

>  <Molecule Name 2>
BTM04844

>  <InChI>
InChI=1S/C12H17BrF3N3O6S/c13-11(12(14,15)16)26-4-6(9(23)18-3-8(21)22)19-7(20)2-1-5(17)10(24)25/h5-6,11H,1-4,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
ABPHHCAYKASLNN-UHFFFAOYSA-N

>  <SMILES>
FC(F)(F)C(Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17BrF3N3O6S

>  <Major_Isotope_Mass>
466.997353

>  <ALogP>
-0.6906

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04844

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BCQZXOMGPXTTIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC(F)(F)C(Cl)Br

>  <Precursor_InChI>
InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H

>  <Precursor_InChIKey>
BCQZXOMGPXTTIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.8902

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0711 -1.6249 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 4.3301 0.9999 0.0 0
M  V30 7 C 4.3301 -1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 6.9282 -1.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 N 5.1961 1.4999 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 C 5.3897 -1.5215 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 7.7942 -2.0 0.0 0
M  V30 17 O 7.7942 0.9999 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0
M  V30 21 C 3.4641 -2.5 0.0 0
M  V30 22 C 5.1961 -2.4999 0.0 0
M  V30 23 N 1.732 -0.5 0.0 0
M  V30 24 C 7.7942 -3.0 0.0 0
M  V30 25 C 8.6602 -1.4999 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 4.3301 2.9999 0.0 0
M  V30 28 C 4.3301 -3.0 0.0 0
M  V30 29 C 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 6.9282 -3.5 0.0 0
M  V30 32 O 8.6602 -3.5 0.0 0
M  V30 33 O 9.5262 -2.0 0.0 0
M  V30 34 C 0.866 -2.0 0.0 0
M  V30 35 C 2.598 -1.9999 0.0 0
M  V30 36 C 0.866 1.0 0.0 0
M  V30 37 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 1 15 23
M  V30 23 1 16 24
M  V30 24 1 16 25
M  V30 25 1 18 26
M  V30 26 2 19 27
M  V30 27 2 21 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 2 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 29 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 30 37
M  V30 37 1 18 25
M  V30 38 1 20 27
M  V30 39 1 22 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\N@@DEF`A@igo`\bbTbbbbRbRRTrvbblTbFrVjvZjj@Jh@j`ijj`@@@ !BbKu~Oxc|uwu@Elho_`CW@gx?raBt^?M{PBfH?M^}bGwWoT@VPA[JK|ho_`CW?Gx?_c~t^t@ibOsW@gx@u{wW_Wx@bKu~@M]}

>  <Molecule Name>
BTM04845

>  <Molecule Name 2>
BTM04845

>  <InChI>
InChI=1S/C27H37N3O7/c1-16(2)30(17(3)4)15-13-27(18-10-6-5-7-11-18,19-12-8-9-14-28-19)26(36)29-24-22(33)20(31)21(32)23(37-24)25(34)35/h5-12,14,16-17,20-24,31-33H,13,15H2,1-4H3,(H,29,36)(H,34,35)

>  <InChiKey>
MXJDUAPMALIBBJ-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O)(CCN(C(C)C)C(C)C)(C=2N=CC=CC2)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H37N3O7

>  <Major_Isotope_Mass>
515.263151

>  <ALogP>
0.1008

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04845

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVTNFZQICZKOEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)N)(CCN(C(C)C)C(C)C)(C=1N=CC=CC1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

>  <Precursor_InChIKey>
UVTNFZQICZKOEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.231

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5136 4.5127 0.0 0
M  V30 2 C 5.2109 3.7606 0.0 0
M  V30 3 N 3.9081 4.1367 0.0 0
M  V30 4 C 5.2109 2.2563 0.0 0
M  V30 5 C 6.5136 1.5042 0.0 0
M  V30 6 C 3.9081 3.0085 0.0 0
M  V30 7 C 3.9081 1.5042 0.0 0
M  V30 8 N 7.8163 2.2563 0.0 0
M  V30 9 C 6.5136 0.0 0.0 0
M  V30 10 C 2.6054 2.2563 0.0 0
M  V30 11 C 3.9081 4.7008 0.0 0
M  V30 12 C 3.9081 0.0 0.0 0
M  V30 13 C 9.119 1.5042 0.0 0
M  V30 14 C 7.8163 -0.7521 0.0 0
M  V30 15 C 1.3027 3.0085 0.0 0
M  V30 16 C 2.6054 5.2649 0.0 0
M  V30 17 N 2.6054 -0.7521 0.0 0 CHG=1
M  V30 18 C 9.119 0.0 0.0 0
M  V30 19 C 1.3027 4.5127 0.0 0
M  V30 20 C 2.6054 -2.2563 0.0 0
M  V30 21 C 3.9081 -1.5042 0.0 0
M  V30 22 C 1.3027 0.0 0.0 0
M  V30 23 O 3.7203 -3.0554 0.0 0
M  V30 24 C 1.3027 -3.0085 0.0 0
M  V30 25 C 5.2109 -0.7521 0.0 0
M  V30 26 C 4.2842 -3.0085 0.0 0
M  V30 27 C 1.3027 1.5042 0.0 0
M  V30 28 C 0.0 -0.7521 0.0 0
M  V30 29 C 3.9081 -4.5127 0.0 0
M  V30 30 O 0.0 -2.2563 0.0 0
M  V30 31 C 1.3027 -4.5127 0.0 0
M  V30 32 C 5.2109 -5.2649 0.0 0
M  V30 33 C 2.6054 -5.2649 0.0 0
M  V30 34 O 0.0 -5.2649 0.0 0
M  V30 35 O 6.5136 -4.5127 0.0 0
M  V30 36 O 5.2109 -6.7691 0.0 0
M  V30 37 O 2.6054 -6.7691 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 14 18
M  V30 38 1 16 19
M  V30 39 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\N@HDN@`FkhT\RPirJZQQQIII[RFJJIQsJJrKqIxEjh@`BBjjjjihH@@ !BSHi~YDsU~mSd\Wyk{Usd]ojKheqLu_kT~mSd\^Qq_fod]jI\@FNybzmvcHi~ZzmqhdNyuNvCcMUSuXsUSHi~Zwyk_fQLuTsU

>  <Molecule Name>
BTM04846

>  <Molecule Name 2>
BTM04846

>  <InChI>
InChI=1S/C27H37N3O7/c1-16(2)30(17(3)4,24-22(33)20(31)21(32)23(37-24)25(34)35)15-13-27(26(28)36,18-10-6-5-7-11-18)19-12-8-9-14-29-19/h5-12,14,16-17,20-24,31-33H,13,15H2,1-4H3,(H2-,28,34,35,36)/p+1

>  <InChiKey>
PHCVZSTWWBPJFL-UHFFFAOYSA-O

>  <SMILES>
C(C(=O)N)(CC[N+](C(C)C)(C(C)C)C1OC(C(O)=O)C(C(C1O)O)O)(C=2N=CC=CC2)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38N3O7

>  <Major_Isotope_Mass>
516.270976

>  <ALogP>
-1.3563

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04846

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UVTNFZQICZKOEM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)N)(CCN(C(C)C)C(C)C)(C=1N=CC=CC1)C2=CC=CC=C2

>  <Precursor_InChI>
InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

>  <Precursor_InChIKey>
UVTNFZQICZKOEM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
339.231

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.9135 -0.0932 0.0 0
M  V30 19 C -0.1045 -1.4945 0.0 0
M  V30 20 C -1.5826 -0.8364 0.0 0
M  V30 21 C -1.2225 0.8577 0.0 0
M  V30 22 N -1.0826 -1.7024 0.0 0
M  V30 23 C -2.5608 -0.6284 0.0 0
M  V30 24 C -2.2007 1.0657 0.0 0
M  V30 25 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 9 11
M  V30 26 1 20 22
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{`H@J`PSdmV]dTtRbfRtJbbRpeYkt[UUUTuHPE@@@ !BYRC_IiQx`AeehNRxwzZTnH@YYZAehFh_eG`k^x@YZa~`IUNgog?p_Drg|Gwpo_B|

>  <Molecule Name>
BTM04847

>  <Molecule Name 2>
BTM04847

>  <InChI>
InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)

>  <InChiKey>
BPTLUNCVRGWZSW-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CC1=CNC2=C1C=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO8

>  <Major_Isotope_Mass>
351.095417

>  <ALogP>
-0.0395

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04847

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC1=CNC2=C1C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

>  <Precursor_InChIKey>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.0633

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.9135 -0.0932 0.0 0
M  V30 11 C -0.1045 -1.4945 0.0 0
M  V30 12 C -1.5826 -0.8364 0.0 0
M  V30 13 C -1.2225 0.8577 0.0 0
M  V30 14 N -1.0826 -1.7024 0.0 0
M  V30 15 C -2.5608 -0.6284 0.0 0
M  V30 16 C -2.2007 1.0657 0.0 0
M  V30 17 C -2.8698 0.3225 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 12 14
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhiQ`@BV@abSZvsJ~k^BuSTa@P@@ !BJwo_Ifh_`AejGrm{`AejGz@eTz^~_?A|SJ_p__B}|Kp

>  <Molecule Name>
BTM04848

>  <Molecule Name 2>
BTM04848

>  <InChI>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

>  <InChiKey>
YDXXLJMIHMIOIF-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC1=CNC2=C1C=CC=C2)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12N2O3

>  <Major_Isotope_Mass>
232.084792

>  <ALogP>
0.9261

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04848

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC1=CNC2=C1C=CC=C2

>  <Precursor_InChI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

>  <Precursor_InChIKey>
SEOVTRFCIGRIMH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
175.0633

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 2.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 9.5262 2.9999 0.0 0
M  V30 11 C 8.6602 4.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 C 9.5262 3.9999 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 8.6602 -0.5 0.0 0
M  V30 19 N 10.3923 4.4999 0.0 0 CHG=1
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 9.5262 0.0 0.0 0
M  V30 22 O 11.2583 3.9999 0.0 0
M  V30 23 O 10.3923 5.4999 0.0 0 CHG=-1
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 11.2583 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 O 12.1243 -0.5 0.0 0
M  V30 33 C 11.2583 0.9999 0.0 0
M  V30 34 C 12.9903 0.0 0.0 0
M  V30 35 O 10.3923 1.5 0.0 0
M  V30 36 C 12.1243 1.4999 0.0 0
M  V30 37 C 13.8564 -0.5 0.0 0
M  V30 38 C 12.9903 0.9999 0.0 0
M  V30 39 O 12.1243 2.4999 0.0 0
M  V30 40 O 13.8564 -1.5 0.0 0
M  V30 41 O 14.7224 0.0 0.0 0
M  V30 42 O 13.8564 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12 CFG=2
M  V30 12 1 9 13
M  V30 13 2 9 14 CFG=2
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 11 15
M  V30 43 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]RGHDNKDecOJfaikgodV^QYP@aJVnrQIQQIJKSKIQJF[QPjJYQJNXtuPTCIUTtuSUUTtP@@ !BUswHoY\B_e}WOWz@UswHoY\Be?q~Wwy_R@I~`Lb}UswHoY_|_e}H@gy@UsuWOWy@rKvW@gy_R@KHoU\}o`CHOT`B_e~H?Gy@rCuHOU\BR@KH@`

>  <Molecule Name>
BTM04849

>  <Molecule Name 2>
BTM04849

>  <InChI>
InChI=1S/C23H30N4O14S/c24-12(21(34)35)5-6-14(28)26-13(9-42-8-10-1-3-11(4-2-10)27(38)39)20(33)25-7-15(29)40-23-18(32)16(30)17(31)19(41-23)22(36)37/h1-4,12-13,16-19,23,30-32H,5-9,24H2,(H,25,33)(H,26,28)(H,34,35)(H,36,37)

>  <InChiKey>
TYEJZQSXCWWFGI-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1CSCC(C(O)=NCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)N=C(CCC(C(=O)O)N)O)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H30N4O14S

>  <Major_Isotope_Mass>
618.147923

>  <ALogP>
-1.8738

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04849

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0 CHG=1
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 7.7942 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 9.5262 2.9999 0.0 0
M  V30 12 C 8.6602 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 N 10.3923 4.4999 0.0 0 CHG=1
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 O 11.2583 3.9999 0.0 0
M  V30 24 O 10.3923 5.4999 0.0 0 CHG=-1
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 10.3923 -0.5 0.0 0
M  V30 27 O 9.5262 1.0 0.0 0
M  V30 28 N 1.732 -1.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13 CFG=2
M  V30 13 1 10 14
M  V30 14 2 10 15 CFG=2
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 12 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
foHJFANsnpV}fn{pA@IsO^rRIZJIIQZYYJIPrsWjjB`YJjffi`@@ !BbKwW_Wx@bOsW@gx@bKwW_Wx@b@JH?M_|bOsW@hb}_`CW_Wx@bOsW?M_|_`BHo]]}uwu~@Gx?u?q~@M]}

>  <Molecule Name>
BTM04850

>  <Molecule Name 2>
BTM04850

>  <InChI>
InChI=1S/C18H24N4O8S/c1-31(9-11-2-4-12(5-3-11)22(29)30)10-14(17(26)20-8-16(24)25)21-15(23)7-6-13(19)18(27)28/h2-5,13-14H,6-10,19H2,1H3,(H3-,20,21,23,24,25,26,27,28)/p+1

>  <InChiKey>
ZRDXMSDEYDBVLH-UHFFFAOYSA-O

>  <SMILES>
C=1C=C(C=CC1C[S+](CC(C(O)=NCC(=O)O)N=C(CCC(C(=O)O)N)O)C)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N4O8S

>  <Major_Isotope_Mass>
457.13931

>  <ALogP>
-0.5599

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04850

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 8.6602 0.4999 0.0 0
M  V30 5 N 9.5262 0.0 0.0 0
M  V30 6 C 8.6602 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 C 10.3923 -1.5 0.0 0
M  V30 14 C 7.7942 -3.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 O 11.2583 1.0 0.0 0
M  V30 19 N 12.1243 -0.5 0.0 0
M  V30 20 S 11.2583 -2.0 0.0 0
M  V30 21 N 8.6602 -3.5 0.0 0
M  V30 22 C 6.9282 -3.5 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0
M  V30 25 C 6.9282 2.5 0.0 0
M  V30 26 C 12.9903 0.0 0.0 0
M  V30 27 C 11.2583 -3.0 0.0 0
M  V30 28 O 6.9282 -4.5 0.0 0
M  V30 29 O 6.0621 -3.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 7.7942 3.0 0.0 0
M  V30 32 C 13.8564 -0.5 0.0 0
M  V30 33 C 12.1243 -3.5 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 8.6602 2.5 0.0 0
M  V30 36 O 7.7942 4.0 0.0 0
M  V30 37 O 14.7224 0.0 0.0 0
M  V30 38 O 13.8564 -1.5 0.0 0
M  V30 39 C 12.1243 -4.5 0.0 0
M  V30 40 C 12.9903 -3.0 0.0 0
M  V30 41 N 1.732 -1.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 C 12.9903 -5.0 0.0 0
M  V30 44 C 13.8564 -3.5 0.0 0
M  V30 45 O 0.866 1.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 47 C 13.8564 -4.5 0.0 0
M  V30 48 N 14.7224 -5.0 0.0 0 CHG=1
M  V30 49 O 14.7224 -6.0 0.0 0
M  V30 50 O 15.5884 -4.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 12 19 CFG=2
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 15 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 33 40
M  V30 40 1 34 41
M  V30 41 1 34 42
M  V30 42 1 39 43
M  V30 43 2 40 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 2 43 47
M  V30 47 1 47 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 44 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edt~GDDBI@dba_\OHfmcd\RZS[Pxp@cHH}fOldTbrTTRTTRbfrtrRJbbbcVbjfkmMUUUMMSUMUSLE@qL@@@ !BuwvHo_M{upJt^xc|uwvUKxb}_`A~O}_|mGnH?M\BbOrHo]]}uwu@EiTo_`BHoWx@_c?W@e|imGnH?Hc|uwwW_Xb}bKu~@M_|_c}~O}\B_c~H?M]}uwu~@Hb}u?sW_Wx?upH

>  <Molecule Name>
BTM04851

>  <Molecule Name 2>
BTM04851

>  <InChI>
InChI=1S/C27H38N7O14S2/c28-16(25(42)43)5-6-20(35)32-18(23(40)30-9-21(36)37)13-50-27(46,8-7-17(29)26(44)45)33-19(24(41)31-10-22(38)39)12-49-11-14-1-3-15(4-2-14)34(47)48/h1-4,16-19H,5-13,28-29H2,(H,30,40)(H,31,41)(H,32,35)(H,33,46)(H,36,37)(H,38,39)(H,42,43)(H,44,45)

>  <InChiKey>
LKTBRGZTYAEAHK-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1CSCC(C(O)=NCC(=O)O)NC(CCC(C(=O)O)N)(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38N7O14S2

>  <Major_Isotope_Mass>
748.191816

>  <ALogP>
-3.1907

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04851

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 O 12.9903 0.7499 0.0 0
M  V30 5 N 12.9903 -2.25 0.0 0
M  V30 6 C 14.2894 0.0 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 N 14.2894 1.4999 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 N 9.0932 1.5 0.0 0
M  V30 12 C 7.7942 -0.7499 0.0 0
M  V30 13 C 11.6913 -4.5 0.0 0
M  V30 14 C 15.5884 2.2499 0.0 0
M  V30 15 S 15.5884 -2.25 0.0 0
M  V30 16 C 7.7942 2.25 0.0 0
M  V30 17 O 6.4951 0.0 0.0 0
M  V30 18 N 7.7942 -2.25 0.0 0
M  V30 19 O 10.3923 -5.25 0.0 0
M  V30 20 O 12.9903 -5.25 0.0 0
M  V30 21 O 16.8874 1.4999 0.0 0
M  V30 22 C 15.5884 3.7499 0.0 0
M  V30 23 C 16.8874 -3.0 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 7.7942 3.75 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 C 16.8874 4.4999 0.0 0
M  V30 28 C 16.8874 -4.5 0.0 0
M  V30 29 C 6.4951 4.5 0.0 0
M  V30 30 C 6.4951 -4.4999 0.0 0
M  V30 31 C 16.8874 5.9999 0.0 0
M  V30 32 C 18.1865 -5.25 0.0 0
M  V30 33 C 15.5884 -5.25 0.0 0
M  V30 34 C 6.4951 6.0 0.0 0
M  V30 35 O 7.7942 -5.2499 0.0 0
M  V30 36 O 5.1961 -5.2499 0.0 0
M  V30 37 N 15.5884 6.7499 0.0 0
M  V30 38 C 18.1865 6.7499 0.0 0
M  V30 39 C 18.1865 -6.75 0.0 0
M  V30 40 C 15.5884 -6.75 0.0 0
M  V30 41 N 7.7942 6.75 0.0 0
M  V30 42 C 5.1961 6.75 0.0 0
M  V30 43 O 18.1865 8.2499 0.0 0
M  V30 44 O 19.4855 5.9999 0.0 0
M  V30 45 C 16.8874 -7.5 0.0 0
M  V30 46 O 3.8971 6.0 0.0 0
M  V30 47 O 5.1961 8.25 0.0 0
M  V30 48 N 16.8874 -9.0 0.0 0 CHG=1
M  V30 49 O 18.1865 -9.75 0.0 0
M  V30 50 O 15.5884 -9.75 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14 CFG=2
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 2 16 24
M  V30 24 1 16 25
M  V30 25 1 18 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 31 38
M  V30 38 1 32 39
M  V30 39 2 33 40
M  V30 40 1 34 41
M  V30 41 1 34 42
M  V30 42 2 38 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 2 42 46
M  V30 46 1 42 47
M  V30 47 1 45 48
M  V30 48 2 48 49
M  V30 49 1 48 50
M  V30 50 1 40 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edt~GDDBAEHbQ_\@dlbnd\U][WPxp@apH}fOldTbrbbRRbbbTuVRTRbbRebLIgImMUUSSMTuUPSTELML@@@ !BbKwW_[Q{|wnH?M\Brb}~@Hb}uwu~@OM{bOrH?Gx?bOsW@e|Vrb~HoWx@bKvHo]]}uwvH?Hc|_c?W@gx@_`BHo]]}_`CW_]\BbOrH@h`BupI~Oxb}_`BH_Xb}uwvH?Gx@bKt

>  <Molecule Name>
BTM04852

>  <Molecule Name 2>
BTM04852

>  <InChI>
InChI=1S/C27H38N7O14S2/c28-16(25(42)43)5-7-20(35)32-18(24(41)30-9-22(37)38)12-50-27(46,31-10-23(39)40)19(33-21(36)8-6-17(29)26(44)45)13-49-11-14-1-3-15(4-2-14)34(47)48/h1-4,16-19H,5-13,28-29H2,(H,30,41)(H,31,46)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,42,43)(H,44,45)

>  <InChiKey>
XBTYFVXDDSDMIN-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1CSCC(C(=O)(NCC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N=C(CCC(C(=O)O)N)O)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38N7O14S2

>  <Major_Isotope_Mass>
748.191816

>  <ALogP>
-3.1907

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04852

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -2.0 0.0 0
M  V30 2 C 7.7942 -3.0 0.0 0
M  V30 3 C 8.6602 -1.5 0.0 0
M  V30 4 C 6.9282 -3.5 0.0 0
M  V30 5 C 8.6602 -0.5 0.0 0
M  V30 6 C 6.0621 -3.0 0.0 0
M  V30 7 C 6.9282 -4.5 0.0 0
M  V30 8 N 7.7942 0.0 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 5.1961 -3.5 0.0 0
M  V30 11 C 6.0621 -5.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 O 9.5262 1.0 0.0 0
M  V30 14 N 10.3923 -0.5 0.0 0
M  V30 15 C 5.1961 -4.5 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 C 6.0621 0.0 0.0 0
M  V30 18 C 11.2583 0.0 0.0 0
M  V30 19 N 4.3301 -5.0 0.0 0 CHG=1
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 12.1243 -0.5 0.0 0
M  V30 22 O 3.4641 -4.5 0.0 0
M  V30 23 O 4.3301 -6.0 0.0 0 CHG=-1
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 12.9903 0.0 0.0 0
M  V30 26 O 12.1243 -1.5 0.0 0
M  V30 27 N 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 O 3.4641 -1.5 0.0 0
M  V30 30 N 2.598 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12 CFG=2
M  V30 12 1 9 13
M  V30 13 2 9 14 CFG=2
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTZIHDNKDekcOJfaic`XP@aJVnrQIQQIJKSKIQJFVYJJNUPTCIUTtuMS@@@ !BbKwW_Xc|upI~@Hb}uwu~@H`Bb@KW?M\BbOrHoWx@uwu~@Hc|upJH?Gx@bKwW_Xb}_`A~O}\B_`CW_]\Buwu~O}\B

>  <Molecule Name>
BTM04853

>  <Molecule Name 2>
BTM04853

>  <InChI>
InChI=1S/C19H25N5O9S/c20-13(18(30)21-7-16(26)27)5-6-15(25)23-14(19(31)22-8-17(28)29)10-34-9-11-1-3-12(4-2-11)24(32)33/h1-4,13-14H,5-10,20H2,(H,21,30)(H,22,31)(H,23,25)(H,26,27)(H,28,29)

>  <InChiKey>
MBVNAWQUJKMYSK-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1CSCC(C(O)=NCC(=O)O)N=C(CCC(C(=O)NCC(O)=O)N)O)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25N5O9S

>  <Major_Isotope_Mass>
499.137298

>  <ALogP>
-0.9082

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04853

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -2.0 0.0 0
M  V30 2 C 6.0621 -3.0 0.0 0
M  V30 3 C 6.9282 -1.4999 0.0 0
M  V30 4 C 5.1961 -3.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 4.3301 -2.9999 0.0 0
M  V30 7 C 5.1961 -4.4999 0.0 0
M  V30 8 N 7.7942 0.0 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 3.4641 -3.4999 0.0 0
M  V30 11 C 4.3301 -4.9999 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 O 6.0621 0.9999 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 3.4641 -4.4999 0.0 0
M  V30 16 O 8.6602 -1.4999 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 2.598 -4.9999 0.0 0 CHG=1
M  V30 20 C 10.3923 -0.5 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 O 1.732 -4.4999 0.0 0
M  V30 23 O 2.598 -5.9999 0.0 0 CHG=-1
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 N 2.598 0.0 0.0 0
M  V30 27 N 11.2583 1.0 0.0 0
M  V30 28 C 12.1243 -0.5 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 12.9903 0.0 0.0 0
M  V30 31 O 12.1243 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12 CFG=2
M  V30 12 1 9 13
M  V30 13 2 9 14 CFG=2
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edTZIHDNKDiecOJfakg`XP@aJVnrQIQQIJKSKIQJF[QFJNUPTCIUTtuSS@@@ !BupJH?M]}bKu~O}\B_c~H?M^}u{vHoWx@bKwW@hc|_c~H?M]}bKvHoWx?upI~Owx?bOsW_Xb}bKvH?Gx?bOq~@Hb}

>  <Molecule Name>
BTM04854

>  <Molecule Name 2>
BTM04854

>  <InChI>
InChI=1S/C19H25N5O9S/c20-13(19(30)31)5-6-15(25)23-14(18(29)22-7-16(26)21-8-17(27)28)10-34-9-11-1-3-12(4-2-11)24(32)33/h1-4,13-14H,5-10,20H2,(H,21,26)(H,22,29)(H,23,25)(H,27,28)(H,30,31)

>  <InChiKey>
MLKCLCGUOKCBKY-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1CSCC(C(O)=NCC(=O)NCC(O)=O)N=C(CCC(C(=O)O)N)O)N(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25N5O9S

>  <Major_Isotope_Mass>
499.137298

>  <ALogP>
-0.9082

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04854

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTM00247

>  <Precursor_SMILE>
[N+](=O)([O-])C1=CC=C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <Precursor_InChIKey>
OAWORKDPTSAMBZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
442.1158347

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkYEMDhidmMDbIR\mUUUPDE@@@ !B_`BH?M_|u{u~@M_|b@KW@m^}_`A~@Gx?upKW_Xb}_c?W@gx?bKu~Op

>  <Molecule Name>
BTM04855

>  <Molecule Name 2>
BTM04855

>  <InChI>
InChI=1S/C14H19NO6/c1-6-3-4-8(7(2)5-6)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
IXIGWVYPDPNKKG-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1)C)C)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
0.6853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04855

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZZZABOKJQXEBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
CZZZABOKJQXEBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 11 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DCHhmEDcJmPDD@@ !B_`CW@hc|uwwW?Gx?uwu~@M]}_c?W_P

>  <Molecule Name>
BTM04856

>  <Molecule Name 2>
BTM04856

>  <InChI>
InChI=1S/C10H13NO/c1-7-4-5-10(8(2)6-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
PJEIIBXJUDOMAN-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=C(C=C1)C)C)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
2.1538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04856

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CZZZABOKJQXEBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=C(C=C1)C)C

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
CZZZABOKJQXEBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.0635 -5.765 0.0 0
M  V30 2 C -2.0598 -4.6503 0.0 0
M  V30 3 O -2.5233 -3.2237 0.0 0
M  V30 4 C -0.5925 -4.9621 0.0 0
M  V30 5 O 0.4111 -3.8474 0.0 0
M  V30 6 C -0.129 -6.3887 0.0 0
M  V30 7 C 1.8783 -4.1593 0.0 0
M  V30 8 O -1.1327 -7.5035 0.0 0
M  V30 9 C 1.3381 -6.7006 0.0 0
M  V30 10 O 2.882 -3.0446 0.0 0
M  V30 11 C 2.3418 -5.5859 0.0 0
M  V30 12 O 1.8016 -8.1272 0.0 0
M  V30 13 C 4.3492 -3.3565 0.0 0
M  V30 14 O 3.809 -5.8978 0.0 0
M  V30 15 C 5.3529 -2.2417 0.0 0
M  V30 16 C 4.8127 -4.783 0.0 0
M  V30 17 C 6.8201 -2.5536 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 6.2799 -5.0949 0.0 0
M  V30 20 N 7.5701 -1.2546 0.0 0
M  V30 21 C 7.2836 -3.9802 0.0 0
M  V30 22 C 6.5664 -0.1398 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 N 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 19 21
M  V30 29 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQp@Lc@`gIZmdTtRbfRttRbcR`eIKfkUUUTADMUQ@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOWx?oc|woPb}_c}oFgx?[zTHoYLgiVA_IjU`WrZTA@

>  <Molecule Name>
BTM04857

>  <Molecule Name 2>
BTM04857

>  <InChI>
InChI=1S/C18H24N2O7/c1-20(2)7-6-9-8-19-10-4-3-5-11(12(9)10)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h3-5,8,13-16,18-19,21-23H,6-7H2,1-2H3,(H,24,25)

>  <InChiKey>
QPZFVYCQQOLROG-UHFFFAOYSA-N

>  <SMILES>
N1C=C(C2=C1C=CC=C2OC3OC(C(O)C(O)C3O)C(O)=O)CCN(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24N2O7

>  <Major_Isotope_Mass>
380.158351

>  <ALogP>
0.3831

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04857

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPCIYGNTAMCTRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C=C(C2=C1C=CC=C2O)CCN(C)C

>  <Precursor_InChI>
InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

>  <Precursor_InChIKey>
SPCIYGNTAMCTRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1262

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0 CHG=1
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 4.6471 1.299 0.0 0
M  V30 15 C 3.1471 1.299 0.0 0
M  V30 16 O 3.8971 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.3703 -0.1398 0.0 0
M  V30 20 C -0.1567 -2.2417 0.0 0
M  V30 21 C -1.8338 1.2866 0.0 0
M  V30 22 C -2.374 -1.2546 0.0 0
M  V30 23 N -1.624 -2.5536 0.0 0
M  V30 24 O -0.8301 2.4014 0.0 0
M  V30 25 C -3.301 1.5985 0.0 0
M  V30 26 C -3.8412 -0.9427 0.0 0
M  V30 27 C -4.3047 0.4838 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 22 23
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQpDIM@`gM^{J\bfbTTrdVjbbTQDjkYkZjjjjjPhB`@@ !BWpgSvKUOWpfLa{UOPCZuSu|IcH^La~jogrY^@KUOR}ojk~OGxJW_tZsG_c?cfDvOSX~lqp

>  <Molecule Name>
BTM04858

>  <Molecule Name 2>
BTM04858

>  <InChI>
InChI=1S/C18H24N2O7/c1-20(2,17-15(24)13(22)14(23)16(27-17)18(25)26)7-6-9-8-19-10-4-3-5-11(21)12(9)10/h3-5,8,13-17,19,22-24H,6-7H2,1-2H3,(H-,21,25,26)/p+1

>  <InChiKey>
NPWCFDJKRHZBMV-UHFFFAOYSA-O

>  <SMILES>
N1C=C(C2=C1C=CC=C2O)CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N2O7

>  <Major_Isotope_Mass>
381.166176

>  <ALogP>
-1.2227

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04858

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SPCIYGNTAMCTRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C=C(C2=C1C=CC=C2O)CCN(C)C

>  <Precursor_InChI>
InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

>  <Precursor_InChIKey>
SPCIYGNTAMCTRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1262

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -7.7942 -0.75 0.0 0
M  V30 2 O -7.0442 -2.049 0.0 0
M  V30 3 O -8.5442 0.549 0.0 0
M  V30 4 O -9.0932 -1.5 0.0 0
M  V30 5 C -6.4951 0.0 0.0 0
M  V30 6 C -5.1961 -0.75 0.0 0
M  V30 7 N -3.8971 0.0 0.0 0
M  V30 8 C -2.598 -0.75 0.0 0
M  V30 9 O -2.598 -2.25 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 1.299 0.0 0.0 0 CFG=2
M  V30 13 C 1.299 1.5 0.0 0 CFG=2
M  V30 14 C 2.598 -0.7499 0.0 0
M  V30 15 C 2.5125 2.3816 0.0 0 CFG=1
M  V30 16 C 0.0855 2.3816 0.0 0
M  V30 17 C 3.9797 2.0698 0.0 0 CFG=1
M  V30 18 C 2.049 3.8082 0.0 0 CFG=1
M  V30 19 C 2.8244 0.9144 0.0 0
M  V30 20 C 0.549 3.8082 0.0 0
M  V30 21 O 4.4433 0.6432 0.0 0
M  V30 22 C 4.9834 3.1845 0.0 0
M  V30 23 C 3.0527 4.9229 0.0 0 CFG=1
M  V30 24 C 4.5199 4.6111 0.0 0 CFG=1
M  V30 25 C 2.5892 6.3495 0.0 0 CFG=2
M  V30 26 C 5.5236 5.7258 0.0 0 CFG=2
M  V30 27 O 1.1219 6.6614 0.0 0
M  V30 28 C 3.5929 7.4642 0.0 0
M  V30 29 C 5.0601 7.1524 0.0 0 CFG=2
M  V30 30 C 6.9908 5.4139 0.0 0
M  V30 31 C 5.9871 4.2992 0.0 0
M  V30 32 C 6.0638 8.2671 0.0 0
M  V30 33 C 7.9945 6.5286 0.0 0
M  V30 34 C 7.531 7.9552 0.0 0 CFG=1
M  V30 35 O 8.5347 9.0699 0.0 0
M  V30 36 C 8.0712 10.4965 0.0 0
M  V30 37 O 9.0749 11.6112 0.0 0
M  V30 38 C 6.6039 10.8084 0.0 0
M  V30 39 C 8.6113 13.0378 0.0 0
M  V30 40 O 5.6002 9.6937 0.0 0
M  V30 41 C 6.1404 12.235 0.0 0
M  V30 42 C 9.615 14.1525 0.0 0
M  V30 43 C 7.1441 13.3497 0.0 0
M  V30 44 O 4.6732 12.5468 0.0 0
M  V30 45 O 11.0823 13.8407 0.0 0
M  V30 46 O 9.1515 15.5791 0.0 0
M  V30 47 O 6.6806 14.7763 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 12 11
M  V30 12 1 13 12
M  V30 13 1 12 14 CFG=3
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=1
M  V30 16 1 17 15
M  V30 17 1 18 15
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 17 21 CFG=3
M  V30 21 1 17 22
M  V30 22 1 23 18 CFG=3
M  V30 23 1 24 22 CFG=1
M  V30 24 1 25 23
M  V30 25 1 26 24
M  V30 26 1 25 27 CFG=3
M  V30 27 1 25 28
M  V30 28 1 29 26
M  V30 29 1 26 30
M  V30 30 1 26 31 CFG=1
M  V30 31 1 29 32 CFG=3
M  V30 32 1 30 33
M  V30 33 1 34 32
M  V30 34 1 34 35 CFG=3
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 18 20 CFG=1
M  V30 48 1 23 24
M  V30 49 1 28 29
M  V30 50 1 33 34
M  V30 51 1 41 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 12 13 15 17 18 23 24 25 26 29 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\xKH@FHDLABedR^]S[WP@cIIJdidhiiDhjdhiBmdheELhhlfnmc`XQUUjijjjjjjjjjjjijjmMDXgHEHhuNhLid\hX@@ !BPS?_|ZU`pAgj[|@Yzf?KN|@Yzf?@F^ioe@Q`iQNgbGq~O}F@KB]~@Hb}bKu~Owx?bKwWoXb}_c~H_Gx@bKvHoXa|bKu~Opa}Usu~Os\Bog|HOU\}u{vH_Gx?oc|

>  <Molecule Name>
BTM04859

>  <Molecule Name 2>
BTM04859

>  <InChI>
InChI=1S/C32H53NO13S/c1-15(4-7-23(36)33-10-11-47(42,43)44)18-5-6-19-24-20(14-22(35)32(18,19)3)31(2)9-8-17(12-16(31)13-21(24)34)45-30-27(39)25(37)26(38)28(46-30)29(40)41/h15-22,24-28,30,34-35,37-39H,4-14H2,1-3H3,(H,33,36)(H,40,41)(H,42,43,44)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25?,26?,27?,28?,30?,31+,32-/m1/s1

>  <InChiKey>
MDJHCDRKSZRMDM-VXLHIQHLSA-N

>  <SMILES>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)OC5OC(C(C(C5O)O)O)C(O)=O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H53NO13S

>  <Major_Isotope_Mass>
691.323762

>  <ALogP>
-3.0244

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04859

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_SMILE>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <Precursor_InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_Major_Isotope_Mass>
515.2916

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -5.1961 -0.5 0.0 0
M  V30 2 O -4.6961 -1.366 0.0 0
M  V30 3 O -5.6961 0.366 0.0 0
M  V30 4 O -6.0621 -1.0 0.0 0
M  V30 5 C -4.3301 0.0 0.0 0
M  V30 6 C -3.4641 -0.5 0.0 0
M  V30 7 N -2.598 0.0 0.0 0
M  V30 8 C -1.732 -0.5 0.0 0
M  V30 9 O -1.732 -1.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0 CFG=2
M  V30 13 C 0.866 1.0 0.0 0 CFG=2
M  V30 14 C 1.732 -0.4999 0.0 0
M  V30 15 C 1.675 1.5877 0.0 0 CFG=1
M  V30 16 C 0.057 1.5877 0.0 0
M  V30 17 C 2.6531 1.3798 0.0 0 CFG=1
M  V30 18 C 1.366 2.5388 0.0 0 CFG=1
M  V30 19 C 1.8829 0.6096 0.0 0
M  V30 20 C 0.366 2.5388 0.0 0
M  V30 21 O 2.9622 0.4288 0.0 0
M  V30 22 C 3.3223 2.123 0.0 0
M  V30 23 C 2.0351 3.2819 0.0 0 CFG=1
M  V30 24 C 3.0133 3.074 0.0 0 CFG=1
M  V30 25 C 1.7261 4.233 0.0 0 CFG=2
M  V30 26 C 3.6824 3.8172 0.0 0 CFG=2
M  V30 27 O 0.7479 4.4409 0.0 0
M  V30 28 C 2.3952 4.9761 0.0 0
M  V30 29 C 3.3734 4.7682 0.0 0 CFG=2
M  V30 30 C 4.6605 3.6093 0.0 0
M  V30 31 C 3.9914 2.8661 0.0 0
M  V30 32 C 0.4389 5.392 0.0 0
M  V30 33 C 4.0425 5.5114 0.0 0
M  V30 34 C 5.3297 4.3524 0.0 0
M  V30 35 O 1.1081 6.1351 0.0 0
M  V30 36 C -0.5391 5.5999 0.0 0
M  V30 37 C 5.0206 5.3035 0.0 0 CFG=1
M  V30 38 C 0.799 7.0862 0.0 0
M  V30 39 O -1.2083 4.8567 0.0 0
M  V30 40 C -0.8481 6.5509 0.0 0
M  V30 41 O 5.6898 6.0466 0.0 0
M  V30 42 C 1.4682 7.8293 0.0 0
M  V30 43 C -0.179 7.2941 0.0 0
M  V30 44 O -1.8263 6.7588 0.0 0
M  V30 45 O 2.4463 7.6214 0.0 0
M  V30 46 O 1.1592 8.7804 0.0 0
M  V30 47 O -0.488 8.2451 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 12 11
M  V30 12 1 13 12
M  V30 13 1 12 14 CFG=3
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=1
M  V30 16 1 17 15
M  V30 17 1 18 15
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 17 21 CFG=3
M  V30 21 1 17 22
M  V30 22 1 23 18 CFG=3
M  V30 23 1 24 22 CFG=1
M  V30 24 1 25 23
M  V30 25 1 26 24
M  V30 26 1 25 27 CFG=3
M  V30 27 1 25 28
M  V30 28 1 29 26
M  V30 29 1 26 30
M  V30 30 1 26 31 CFG=1
M  V30 31 1 27 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 37 33
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 37 41 CFG=3
M  V30 41 1 38 42
M  V30 42 1 38 43
M  V30 43 1 40 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 18 20 CFG=1
M  V30 48 1 23 24
M  V30 49 1 28 29
M  V30 50 1 34 37
M  V30 51 1 40 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 12 13 15 17 18 23 24 25 26 29 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\xKH@FHDLABedVQ]S[WP@cIIJdidhiiDhjdhiEehlheMhhlfnmchR^UUjijjjjjjjjjjjijjmMDXgHEHhuNhLid\bX@@ !BPS?_|ZU`pAgj[|@Yzf?KN|@Yzf?@F^ioe@Q`iQNgbGq~O}F@KB]~@Hb}bKu~Owx?bKwWoXb}_c~H_Gx@_c~HoXb}BGuWoXa|_c|w@ky?bKtHOU^}u{vH_Gx?oc|

>  <Molecule Name>
BTM04860

>  <Molecule Name 2>
BTM04860

>  <InChI>
InChI=1S/C32H53NO13S/c1-15(4-7-23(36)33-10-11-47(42,43)44)18-5-6-19-24-20(14-22(35)32(18,19)3)31(2)9-8-17(34)12-16(31)13-21(24)45-30-27(39)25(37)26(38)28(46-30)29(40)41/h15-22,24-28,30,34-35,37-39H,4-14H2,1-3H3,(H,33,36)(H,40,41)(H,42,43,44)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25?,26?,27?,28?,30?,31+,32-/m1/s1

>  <InChiKey>
MEXHIXKZTCCVTM-VXLHIQHLSA-N

>  <SMILES>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)OC5OC(C(C(C5O)O)O)C(O)=O)C)O)C)C)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H53NO13S

>  <Major_Isotope_Mass>
691.323762

>  <ALogP>
-3.0244

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04860

>  <Aromatic OH-glucuronidation>
7-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0161

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_SMILE>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <Precursor_InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_Major_Isotope_Mass>
515.2916

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.3797 0.411 0.0 0
M  V30 2 O 13.6366 -0.258 0.0 0
M  V30 3 O 15.1229 1.0801 0.0 0
M  V30 4 O 13.7106 1.1542 0.0 0
M  V30 5 O 15.0488 -0.332 0.0 0
M  V30 6 C 12.7324 0.9462 0.0 0 CFG=1
M  V30 7 C 12.4234 -0.0047 0.0 0
M  V30 8 C 12.0633 1.6894 0.0 0
M  V30 9 C 11.4453 -0.2126 0.0 0 CFG=2
M  V30 10 C 11.0852 1.4815 0.0 0
M  V30 11 C 10.7761 0.5304 0.0 0 CFG=2
M  V30 12 C 11.1363 -1.1637 0.0 0
M  V30 13 C 9.798 0.3225 0.0 0 CFG=2
M  V30 14 C 10.107 1.2736 0.0 0
M  V30 15 C 10.1581 -1.3716 0.0 0 CFG=2
M  V30 16 C 9.489 -0.6284 0.0 0 CFG=1
M  V30 17 C 9.1289 1.0657 0.0 0
M  V30 18 O 9.8491 -2.3226 0.0 0
M  V30 19 C 8.5108 -0.8364 0.0 0 CFG=1
M  V30 20 C 8.1507 0.8577 0.0 0 CFG=1
M  V30 21 C 7.8417 -0.0932 0.0 0 CFG=2
M  V30 22 C 8.0108 -1.7024 0.0 0
M  V30 23 O 7.4816 1.6009 0.0 0
M  V30 24 C 6.9282 -0.5 0.0 0 CFG=2
M  V30 25 C 7.0986 0.5758 0.0 0
M  V30 26 C 7.0327 -1.4945 0.0 0
M  V30 27 C 6.0621 0.0 0.0 0 CFG=1
M  V30 28 C 5.1961 -0.5 0.0 0
M  V30 29 C 6.0621 0.9999 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0
M  V30 32 O 3.4641 -1.5 0.0 0
M  V30 33 N 2.598 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 S 0.0 -0.5 0.0 0
M  V30 37 O -0.4999 0.366 0.0 0
M  V30 38 O 0.4999 -1.366 0.0 0
M  V30 39 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 9 7 CFG=1
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 11 14 CFG=3
M  V30 14 1 15 12
M  V30 15 1 16 13 CFG=1
M  V30 16 1 13 17 CFG=3
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 16
M  V30 19 1 20 17
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23 CFG=1
M  V30 23 1 24 21
M  V30 24 1 21 25 CFG=3
M  V30 25 1 22 26
M  V30 26 1 27 24
M  V30 27 1 27 28
M  V30 28 1 27 29 CFG=1
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 10 11
M  V30 40 1 15 16
M  V30 41 1 20 21
M  V30 42 1 24 26 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 6 9 11 13 15 16 19 20 21 24 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUXED@@XDLBHfobZVP@cDHrRPzIJZISIZIQXqYSIJRQQssHkjYZjjjjjjjjijejkRbBIQFIq^QJYPi]IZ@@ !BeR}_Egx@bGwW?M^}_`CW@m_|_`CWo]\B_`CW@m^}_`CW_U\BupI~@F~e_`AoZmF@DybeXI|fUHReXI|fR}neXI|fiVB_IdD?wpfeX@

>  <Molecule Name>
BTM04861

>  <Molecule Name 2>
BTM04861

>  <InChI>
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <InChiKey>
LKTXOQJJFLAZRW-HZAMXZRMSA-N

>  <SMILES>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)OS(O)(=O)=O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H45NO10S2

>  <Major_Isotope_Mass>
595.248489

>  <ALogP>
-1.4285

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04861

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_SMILE>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <Precursor_InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_Major_Isotope_Mass>
515.2916

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 15.7774 -4.5987 0.0 0
M  V30 2 O 16.8921 -3.595 0.0 0
M  V30 3 O 14.6626 -5.6024 0.0 0
M  V30 4 O 14.7737 -3.484 0.0 0
M  V30 5 O 16.7811 -5.7134 0.0 0
M  V30 6 C 15.2372 -2.0574 0.0 0 CFG=1
M  V30 7 C 14.2335 -0.9427 0.0 0 CFG=2
M  V30 8 C 16.7044 -1.7455 0.0 0
M  V30 9 C 14.697 0.4838 0.0 0 CFG=1
M  V30 10 C 12.7663 -1.2546 0.0 0 CFG=1
M  V30 11 C 17.1679 -0.319 0.0 0 CFG=1
M  V30 12 C 16.1642 0.7957 0.0 0 CFG=2
M  V30 13 C 13.6933 1.5985 0.0 0
M  V30 14 C 11.7626 -0.1398 0.0 0 CFG=2
M  V30 15 C 12.0163 -2.5536 0.0 0
M  V30 16 C 18.6352 -0.0071 0.0 0
M  V30 17 C 16.6278 2.2222 0.0 0
M  V30 18 C 15.1605 1.9104 0.0 0
M  V30 19 C 12.2261 1.2866 0.0 0 CFG=1
M  V30 20 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 21 C 10.6479 0.8638 0.0 0
M  V30 22 C 10.549 -2.2417 0.0 0
M  V30 23 C 19.0987 1.4194 0.0 0 CFG=1
M  V30 24 C 18.095 2.5341 0.0 0
M  V30 25 O 11.2224 2.4014 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0 CFG=1
M  V30 27 O 20.5659 1.7313 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 9.0932 1.5 0.0 0
M  V30 30 C 6.4951 0.0 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 O 5.1961 -2.25 0.0 0
M  V30 33 N 3.8971 0.0 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 S 0.0 -0.75 0.0 0
M  V30 37 O -0.7499 0.549 0.0 0
M  V30 38 O 0.7499 -2.049 0.0 0
M  V30 39 O -1.299 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6 CFG=1
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 7
M  V30 10 1 11 8 CFG=1
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 10 15 CFG=3
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18 CFG=3
M  V30 18 1 19 13
M  V30 19 1 20 14
M  V30 20 1 14 21 CFG=3
M  V30 21 1 15 22
M  V30 22 1 23 16
M  V30 23 1 17 24
M  V30 24 1 19 25 CFG=1
M  V30 25 1 26 20
M  V30 26 1 23 27 CFG=1
M  V30 27 1 26 28
M  V30 28 1 26 29 CFG=1
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 11 12
M  V30 40 1 14 19
M  V30 41 1 20 22 CFG=3
M  V30 42 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 6 7 9 10 11 12 14 19 20 23 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUXED@@XDLBAeobZVP@cDHrRPzJIQQJIQIYDsYSIJQSRqKJikiZjjjjjjjjijejkRbLHRRQRZJqISIMRZ@@ !BeR}_Egx@bKvH?Gx@bKvH@e\Bb@JHoWx@_`AoiXb}b@I~@M\B[vkQ`ANXb@JHoWx@iVBH_Y|fUHReXI|fR}neXI|fiVB_IdD?wpfeX@

>  <Molecule Name>
BTM04862

>  <Molecule Name 2>
BTM04862

>  <InChI>
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <InChiKey>
UFNAFAYTUSPZIR-HZAMXZRMSA-N

>  <SMILES>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)OS(O)(=O)=O)C)O)C)C)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H45NO10S2

>  <Major_Isotope_Mass>
595.248489

>  <ALogP>
-1.4285

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04862

>  <Aromatic OH-glucuronidation>
7-OH-Sulfation of sterol

>  <Reaction>
BTMR0504

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_SMILE>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <Precursor_InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_Major_Isotope_Mass>
515.2916

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.7163 -2.7728 0.0 0
M  V30 2 O 5.4594 -3.442 0.0 0
M  V30 3 O 3.9731 -2.1037 0.0 0
M  V30 4 O 5.3854 -2.0297 0.0 0
M  V30 5 O 4.0471 -3.516 0.0 0
M  V30 6 C 6.3636 -2.2376 0.0 0 CFG=2
M  V30 7 C 7.0327 -1.4945 0.0 0 CFG=1
M  V30 8 C 6.6726 -3.1887 0.0 0
M  V30 9 C 8.0108 -1.7024 0.0 0 CFG=2
M  V30 10 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 11 C 6.0816 -1.1855 0.0 0
M  V30 12 C 7.6507 -3.3966 0.0 0 CFG=1
M  V30 13 C 8.3198 -2.6534 0.0 0 CFG=1
M  V30 14 C 8.5108 -0.8364 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0 CFG=1
M  V30 16 C 7.8417 -0.0932 0.0 0
M  V30 17 C 7.9597 -4.3476 0.0 0 CFG=2
M  V30 18 C 9.298 -2.8614 0.0 0 CFG=2
M  V30 19 C 6.0621 1.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 8.9379 -4.5556 0.0 0 CFG=2
M  V30 22 C 7.2906 -5.0908 0.0 0
M  V30 23 C 6.9816 -4.1397 0.0 0
M  V30 24 O 9.9671 -2.1182 0.0 0
M  V30 25 C 9.607 -3.8124 0.0 0
M  V30 26 C 5.1961 1.5 0.0 0
M  V30 27 C 9.2469 -5.5066 0.0 0
M  V30 28 C 7.5996 -6.0418 0.0 0
M  V30 29 C 5.1961 2.5 0.0 0
M  V30 30 C 8.5778 -6.2498 0.0 0 CFG=1
M  V30 31 O 6.0621 3.0 0.0 0
M  V30 32 N 4.3301 3.0 0.0 0
M  V30 33 O 8.8868 -7.2008 0.0 0
M  V30 34 C 4.3301 4.0 0.0 0
M  V30 35 C 3.4641 4.5 0.0 0
M  V30 36 S 3.4641 5.5 0.0 0
M  V30 37 O 2.4641 5.5 0.0 0
M  V30 38 O 4.4641 5.5 0.0 0
M  V30 39 O 3.4641 6.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 10 7
M  V30 10 1 7 11 CFG=1
M  V30 11 1 12 8 CFG=1
M  V30 12 1 13 9 CFG=3
M  V30 13 1 9 14 CFG=1
M  V30 14 1 15 10
M  V30 15 1 10 16 CFG=1
M  V30 16 1 17 12
M  V30 17 1 18 13
M  V30 18 1 15 19
M  V30 19 1 15 20 CFG=3
M  V30 20 1 21 17
M  V30 21 1 17 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 18 24 CFG=3
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 21 27 CFG=3
M  V30 27 1 22 28
M  V30 28 1 26 29
M  V30 29 1 30 27
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33 CFG=3
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 1 12 13
M  V30 40 1 14 16
M  V30 41 1 21 25
M  V30 42 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 6 7 9 10 12 13 15 17 18 21 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUXED@OhDLBNg`RZVP@cDHrRPzJQJJYZZQQYUZKYJSPrsph[ZyZjjjjjjjjfjejkRaLPQRSRFQrAJIEJz@@ !BPAYJK}]}_`A~Ou^}bKu~Ov}jtXA~Otb}[zVeXALgbKu~Oy|fUHQ~Ox`B_`CW_Xb}iVBHoXb}grZH@do[iVBH_Y|fiVB_IdD?wpfeX@

>  <Molecule Name>
BTM04863

>  <Molecule Name 2>
BTM04863

>  <InChI>
InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(26(18,19)3)37-39(34,35)36)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <InChiKey>
JKFXXDQQXPQHIP-HZAMXZRMSA-N

>  <SMILES>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)OS(O)(=O)=O)C)C)=O)S(=O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H45NO10S2

>  <Major_Isotope_Mass>
595.248489

>  <ALogP>
-1.4285

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04863

>  <Aromatic OH-glucuronidation>
12-OH-Sulfation of sterol

>  <Reaction>
BTMR0506

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_SMILE>
C(CNC(CC[C@H]([C@@H]1[C@]2([C@H](C[C@@H]3[C@@]4([C@@H](C[C@@H](CC4)O)C[C@H]([C@H]3[C@@H]2CC1)O)C)O)C)C)=O)S(=O)(O)=O

>  <Precursor_InChI>
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

>  <Precursor_InChIKey>
WBWWGRHZICKQGZ-HZAMXZRMSA-N

>  <Precursor_Major_Isotope_Mass>
515.2916

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 O 0.0 -1.4999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C -0.866 -2.0 0.0 0
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 C -1.732 -0.5 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 C 3.4641 -3.4999 0.0 0
M  V30 18 C 4.3301 -1.9999 0.0 0
M  V30 19 C -0.866 -3.0 0.0 0
M  V30 20 C -1.732 -1.5 0.0 0
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C 4.3301 -2.9999 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 12 16
M  V30 26 1 15 20
M  V30 27 2 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{@H@@HyXk^cRYYfUf^gWgYcUjB`J`Jah`@@ !Be{vW?Gy__dCHoY^}U?ph@gy_r@I~Wwy@RCw~@I^}rKwHoU\BJ@KH@l`Be{u~POy@

>  <Molecule Name>
BTM04864

>  <Molecule Name 2>
BTM04864

>  <InChI>
InChI=1S/C17H16O8/c18-11-12(19)14(15(21)22)24-17(13(11)20)25-16(23)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,17-20H,(H,21,22)

>  <InChiKey>
OKYREJBDWLOSDY-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=C2C=CC=CC12)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H16O8

>  <Major_Isotope_Mass>
348.084517

>  <ALogP>
0.5499

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04864

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNETULKMXZVUST-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=C2C=CC=CC12)C(=O)O

>  <Precursor_InChI>
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

>  <Precursor_InChIKey>
LNETULKMXZVUST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 1.732 -3.4999 0.0 0
M  V30 16 C 0.866 -1.9999 0.0 0
M  V30 17 C 0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 15 17
M  V30 17 2 11 14
M  V30 18 2 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhia`@D@t[HheDheEDuV|EjB@X@@@@ !BuwwW@gx?_`BH_]]}upI~Oxc|_c?W_Wx@uwvH_Xa}b@H

>  <Molecule Name>
BTM04865

>  <Molecule Name 2>
BTM04865

>  <InChI>
InChI=1S/C13H11NO3/c15-12(16)8-14-13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,14,17)(H,15,16)

>  <InChiKey>
YQHPVWRRSORYIV-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC=C2C=CC=CC12)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H11NO3

>  <Major_Isotope_Mass>
229.073893

>  <ALogP>
1.5155

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04865

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LNETULKMXZVUST-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC=C2C=CC=CC12)C(=O)O

>  <Precursor_InChI>
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)

>  <Precursor_InChIKey>
LNETULKMXZVUST-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
172.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 C 3.4641 -0.4999 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.866 -1.9999 0.0 0
M  V30 24 C 2.598 -2.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C 0.866 -2.9999 0.0 0
M  V30 27 C 2.598 -3.0 0.0 0
M  V30 28 N -0.9135 -0.0932 0.0 0
M  V30 29 N -0.1045 -1.4945 0.0 0
M  V30 30 C 1.732 -3.5 0.0 0
M  V30 31 C -1.5826 -0.8364 0.0 0
M  V30 32 C -1.0826 -1.7024 0.0 0
M  V30 33 C 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 1 27 30
M  V30 36 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehR\N@@Dmc`DBNIMKDfyYm^unyUgTQRKIZy{yjjjj@HhHFJhH@@ !BFY|Dbz}eN}Sig~}eAHmoySmTzY?igv}ekvT{uAf_[rUoY]mTFY}oi\[@fY?[UFCj[zUoi^k`fAO[U@A~fBqoiP

>  <Molecule Name>
BTM04866

>  <Molecule Name 2>
BTM04866

>  <InChI>
InChI=1S/C23H27N3O7/c1-13-5-7-14(8-6-13)26(12-17-24-9-10-25-17)15-3-2-4-16(11-15)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h2-8,11,18-21,23,27-29H,9-10,12H2,1H3,(H,24,25)(H,30,31)

>  <InChiKey>
XBBPWOPAGQEAER-UHFFFAOYSA-N

>  <SMILES>
C1=C(C)C=CC(N(CC2=NCCN2)C3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC=C3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H27N3O7

>  <Major_Isotope_Mass>
457.1849

>  <ALogP>
1.4031

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04866

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRBDMNSDAVCSSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C)C=CC(N(CC2=NCCN2)C3=CC(O)=CC=C3)=C1

>  <Precursor_InChI>
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
MRBDMNSDAVCSSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.1528

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 3.0 0.0 0
M  V30 2 O 4.8301 2.1339 0.0 0
M  V30 3 O 3.8301 3.866 0.0 0
M  V30 4 O 3.4641 2.5 0.0 0
M  V30 5 O 5.1961 3.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.866 -1.9999 0.0 0
M  V30 16 C 2.598 -2.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 0.866 -2.9999 0.0 0
M  V30 19 C 2.598 -3.0 0.0 0
M  V30 20 N -0.9135 -0.0932 0.0 0
M  V30 21 N -0.1045 -1.4945 0.0 0
M  V30 22 C 1.732 -3.5 0.0 0
M  V30 23 C -1.5826 -0.8364 0.0 0
M  V30 24 C -1.0826 -1.7024 0.0 0
M  V30 25 C 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 10 12
M  V30 26 1 19 22
M  V30 27 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{pR@EYKAFB@BLddNbRffbRTVReiMV}Vh@b``XjB@@ !BW`B@Mfiogr[@FVjoUHS@fT@Yzf}TaLBYR}mTaNiog|[@f\BYvtnMTNiou?s_L\BY

>  <Molecule Name>
BTM04867

>  <Molecule Name 2>
BTM04867

>  <InChI>
InChI=1S/C17H19N3O4S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(11-15)24-25(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,18,19)(H,21,22,23)

>  <InChiKey>
NJXRFXGANNWYRK-UHFFFAOYSA-N

>  <SMILES>
C1=C(C)C=CC(N(CC2=NCCN2)C3=CC(OS(O)(=O)=O)=CC=C3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H19N3O4S

>  <Major_Isotope_Mass>
361.109627

>  <ALogP>
2.8125

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04867

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRBDMNSDAVCSSF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(C)C=CC(N(CC2=NCCN2)C3=CC(O)=CC=C3)=C1

>  <Precursor_InChI>
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

>  <Precursor_InChIKey>
MRBDMNSDAVCSSF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
281.1528

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.7499 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9903 -0.7499 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.2499 0.0 0
M  V30 7 C 10.3923 -0.7499 0.0 0
M  V30 8 O 14.2894 -2.9999 0.0 0
M  V30 9 C 11.6913 -2.9999 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.4999 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 7.7942 -2.2499 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 5.1961 -2.2499 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkM{dTtRbfRtrTJTDjJVjjjh@Jf`@@ !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`BupJH_[z@b@JH@gx@bGvH@ha}_c~H@`

>  <Molecule Name>
BTM04868

>  <Molecule Name 2>
BTM04868

>  <InChI>
InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)

>  <InChiKey>
YFLHDBYZUJBQGB-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(O)=O)C=CC1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.4106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04868

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CCC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

>  <Precursor_InChIKey>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 9 11
M  V30 25 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkN[dTtRbfRtJTRTDjoVjjjij@H`@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy@RKuH@l`BodCHoP

>  <Molecule Name>
BTM04869

>  <Molecule Name 2>
BTM04869

>  <InChI>
InChI=1S/C15H18O9/c16-8-3-1-2-7(6-8)4-5-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15-16,18-20H,4-5H2,(H,21,22)

>  <InChiKey>
JFCHPLFFTHMUOP-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.4106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04869

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CCC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

>  <Precursor_InChIKey>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0
M  V30 2 O 9.6423 -2.049 0.0 0
M  V30 3 O 11.1423 0.549 0.0 0
M  V30 4 O 9.0932 0.0 0.0 0
M  V30 5 O 11.6913 -1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 7.7942 -2.2499 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpQw`AFRRGQIPiRRej@Bi`@@ !B\wbt^Ha}u{vH?Ha}_hBH@h`B_`BHoX`BbKu~Ox`B

>  <Molecule Name>
BTM04870

>  <Molecule Name 2>
BTM04870

>  <InChI>
InChI=1S/C9H10O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-3,6H,4-5H2,(H,10,11)(H,12,13,14)

>  <InChiKey>
IQWLPDPKVFZEOK-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(O)=O)C=CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
0.9988

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04870

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CCC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

>  <Precursor_InChIKey>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 7.7942 -2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 O 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 O -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`P@B@PqrSZvlkV|uST@P@@@ !B_c~Ho]^}upKWoWx?upKWo]_|u{u~@M_|upKWoWz@

>  <Molecule Name>
BTM04871

>  <Molecule Name 2>
BTM04871

>  <InChI>
InChI=1S/C11H13NO4/c13-9-3-1-2-8(6-9)4-5-10(14)12-7-11(15)16/h1-3,6,13H,4-5,7H2,(H,12,14)(H,15,16)

>  <InChiKey>
YQGZBUOAOAGIIA-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CCC(=O)NCC(O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO4

>  <Major_Isotope_Mass>
223.084458

>  <ALogP>
0.555

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04871

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CCC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

>  <Precursor_InChIKey>
QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 9.5262 -2.0 0.0 0
M  V30 16 C 11.2583 -1.9999 0.0 0
M  V30 17 O 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 22 C 8.6602 -1.5 0.0 0
M  V30 23 C 11.2583 -2.9999 0.0 0
M  V30 24 C 12.1243 -1.4999 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 10.3923 -3.5 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 12.9903 -1.9999 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 8.6602 2.5 0.0 0
M  V30 33 O 7.7942 4.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZRAH@FNKHZC@ho`\RP@cIDeEMDhheLhhldmeKKFmjijjXIhbjJfi`@@ !BupJH?M]}bKu~O}\BbOq~O}]}_`BHo]]}bKu~O}_|upI~Oxc|_c?WoXa}u{u~@Gx@bKvHo]\B_c?W@hc|bOq~Owx@bKu~Oxc|

>  <Molecule Name>
BTM04872

>  <Molecule Name 2>
BTM04872

>  <InChI>
InChI=1S/C24H36N4O8S/c1-4-15-7-6-8-16(5-2)22(15)28(14-36-3)20(30)13-37-12-18(23(33)26-11-21(31)32)27-19(29)10-9-17(25)24(34)35/h6-8,17-18H,4-5,9-14,25H2,1-3H3,(H,26,33)(H,27,29)(H,31,32)(H,34,35)

>  <InChiKey>
WAAUWKSMOLRUDH-UHFFFAOYSA-N

>  <SMILES>
C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H36N4O8S

>  <Major_Isotope_Mass>
540.225385

>  <ALogP>
-1.5679

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04872

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <Precursor_InChI>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

>  <Precursor_InChIKey>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1182

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 O 8.6602 1.4999 0.0 0
M  V30 13 O 9.5262 2.9999 0.0 0 CHG=-1
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 N 6.9282 5.4999 0.0 0 CHG=1
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 O 7.7942 5.9999 0.0 0
M  V30 23 O 6.0621 6.0 0.0 0 CHG=-1
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 9.5262 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 10.3923 -0.5 0.0 0
M  V30 28 O 9.5262 1.0 0.0 0
M  V30 29 N 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 9 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`PZEHBFI@hcmCODjfemgo`@abSNbekldTRbTTVTJfTrJbe`eeAPTqMMMTuL@@@ !BuwvHo]\B_c~H?Gx@u{wWoXb}_`BH@m\B_c~H?M_|bOsW_Wx@bKu~@Gx?upJH?Hc|bKvHoWx@_c~H?Gx@bKt

>  <Molecule Name>
BTM04873

>  <Molecule Name 2>
BTM04873

>  <InChI>
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)

>  <InChiKey>
FXEUKVKGTKDDIQ-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19N5O10S

>  <Major_Isotope_Mass>
473.085263

>  <ALogP>
0.0308

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04873

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

>  <Precursor_InChIKey>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.9781

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 N 6.9282 5.5 0.0 0 CHG=1
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 7.7942 5.9999 0.0 0
M  V30 11 O 6.0621 6.0 0.0 0 CHG=-1
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 N 8.6602 2.4999 0.0 0 CHG=1
M  V30 14 C 6.0621 0.0 0.0 0
M  V30 15 O 8.6602 1.4999 0.0 0
M  V30 16 O 9.5262 2.9999 0.0 0 CHG=-1
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 2 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZEDBJC@bkiEGOLjmco`PHc`HheScI|{HheEELbhhUEMdeEKFAIjjZijfZjZfP@@ !B_c~Ho]]}_c?W?Gx?bKwW_Wx@u{vH@gx?bKwWoXb}bOq~Oxb}u{vHoWx?bOq~Oxb}bKvH@hc|_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04874

>  <Molecule Name 2>
BTM04874

>  <InChI>
InChI=1S/C16H20ClN5O10S/c17-7-3-12(11(22(31)32)4-10(7)21(29)30)33-6-9(15(26)19-5-14(24)25)20-13(23)2-1-8(18)16(27)28/h3-4,8-10,12H,1-2,5-6,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
SMNCHXACLXTRKM-UHFFFAOYSA-N

>  <SMILES>
ClC=1C(C=C(C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+](=O)[O-])[N+](=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN5O10S

>  <Major_Isotope_Mass>
509.061941

>  <ALogP>
-0.7013

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04874

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

>  <Precursor_InChIKey>
VYZAHLCBVHPDDF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.9781

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.5884 -0.7499 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 O 14.2894 1.5 0.0 0
M  V30 4 C 12.9903 -0.7499 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 12.9903 -2.2499 0.0 0
M  V30 7 C 10.3923 -0.7499 0.0 0
M  V30 8 O 14.2894 -2.9999 0.0 0
M  V30 9 C 11.6913 -2.9999 0.0 0
M  V30 10 O 9.0932 0.0 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 O 11.6913 -4.4999 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 9.0932 -3.0 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 7.7942 -2.2499 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 6.4951 -3.0 0.0 0
M  V30 19 C 5.1961 -2.2499 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0 CFG=1
M  V30 21 O 3.8971 1.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 N 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 20 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@F`PSdmVKdTtRbfRtrTLrDjJVjjjh@JjbFX@ !Bu{u~O}\B_`AWoS]|_c|w@gx@U{wW_X`BupJH_[z@b@JH@gx@bGu~Ox`BbGvH@`

>  <Molecule Name>
BTM04875

>  <Molecule Name 2>
BTM04875

>  <InChI>
InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10?,11?,12?,13?,15?/m0/s1

>  <InChiKey>
DMVJUYDQYGHJIC-HQODWTRASA-N

>  <SMILES>
C=1(C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC1)[C@@H](O)CNC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO8

>  <Major_Isotope_Mass>
343.126717

>  <ALogP>
-1.0852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04875

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SONNWYBIRXJNDC-VIFPVBQESA-N

>  <Precursor_SMILE>
C=1(C=C(O)C=CC1)[C@@H](O)CNC

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
SONNWYBIRXJNDC-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0
M  V30 2 O 9.6423 -2.049 0.0 0
M  V30 3 O 11.1423 0.549 0.0 0
M  V30 4 O 9.0932 0.0 0.0 0
M  V30 5 O 11.6913 -1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 7.7942 -2.2499 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 5.1961 -2.2499 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0 CFG=1
M  V30 13 O 3.8971 1.5 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 N 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 12 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@GPQ`a`AFRRGQIPsJRej@BjbFh@ !B]Gos^}_|bOsWo]_|_m?Wo]^}_c?W?Gx@u{wW?M^}

>  <Molecule Name>
BTM04876

>  <Molecule Name 2>
BTM04876

>  <InChI>
InChI=1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1

>  <InChiKey>
RNPCQQLCTVIPNU-VIFPVBQESA-N

>  <SMILES>
C=1(C=C(OS(O)(=O)=O)C=CC1)[C@@H](O)CNC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
0.3242

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04876

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SONNWYBIRXJNDC-VIFPVBQESA-N

>  <Precursor_SMILE>
C=1(C=C(O)C=CC1)[C@@H](O)CNC

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

>  <Precursor_InChIKey>
SONNWYBIRXJNDC-VIFPVBQESA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 4.4999 0.0 0
M  V30 2 C 18.1865 3.75 0.0 0
M  V30 3 O 16.8874 4.5 0.0 0
M  V30 4 C 18.1865 2.2499 0.0 0
M  V30 5 O 16.8874 1.5 0.0 0
M  V30 6 C 19.4855 1.4999 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 20.7846 2.2499 0.0 0
M  V30 9 C 19.4855 0.0 0.0 0
M  V30 10 O 15.5884 -0.75 0.0 0
M  V30 11 C 18.1865 -0.75 0.0 0
M  V30 12 O 20.7846 -0.75 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 18.1865 -2.25 0.0 0
M  V30 15 C 12.9903 -0.75 0.0 0
M  V30 16 C 11.6913 0.0 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 11.6913 1.4999 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 7.7942 -0.75 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 6.4951 1.5 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 1.299 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16 CFG=2
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21 CFG=2
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgAp@@HIrVkIMrsZ~skNlISUUUUMTuST@@ !BBKtH_Gx?M{vHO_y?bOr~os\}bCtHO]_|_c|wO]_|Msu~@M_|MswW?C\}_`CW?C\}u?pwOWx@

>  <Molecule Name>
BTM04877

>  <Molecule Name 2>
BTM04877

>  <InChI>
InChI=1S/C21H34O7/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-27-21-18(24)16(22)17(23)19(28-21)20(25)26/h7,9,11,16-19,21-24H,5-6,8,10,12H2,1-4H3,(H,25,26)

>  <InChiKey>
GNEHABOQLSVVFN-UHFFFAOYSA-N

>  <SMILES>
C(C=C(CCC=C(CCC=C(C)C)C)C)OC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
1.9272

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04877

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRDAMVZIKSXKFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C(CCC=C(CCC=C(C)C)C)C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3

>  <Precursor_InChIKey>
CRDAMVZIKSXKFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.2583 0.0 0.0 0
M  V30 2 O 11.7583 -0.866 0.0 0
M  V30 3 O 10.7583 0.866 0.0 0
M  V30 4 O 10.3923 -0.5 0.0 0
M  V30 5 O 12.1243 0.4999 0.0 0
M  V30 6 C 9.5262 0.0 0.0 0
M  V30 7 C 8.6602 -0.5 0.0 0
M  V30 8 C 7.7942 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 7.7942 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8 CFG=2
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13 CFG=2
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fby@R@HHpP@QddarTVRbrTVjZijf`@@ !B|wbt^M]}bGwW@m^}upKW_Wx@upKW_]_|uwu~@M\BuwwW@m^}_`@

>  <Molecule Name>
BTM04878

>  <Molecule Name 2>
BTM04878

>  <InChI>
InChI=1S/C15H26O4S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,16,17,18)

>  <InChiKey>
LHLCXBATMKPDAT-UHFFFAOYSA-N

>  <SMILES>
C(C=C(CCC=C(CCC=C(C)C)C)C)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26O4S

>  <Major_Isotope_Mass>
302.15518

>  <ALogP>
3.5231

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04878

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CRDAMVZIKSXKFV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=C(CCC=C(CCC=C(C)C)C)C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3

>  <Precursor_InChIKey>
CRDAMVZIKSXKFV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 O 0.0 -2.25 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C -1.299 -4.5 0.0 0
M  V30 18 C -2.598 -2.25 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 N 7.7942 2.25 0.0 0
M  V30 21 O 0.0 -5.25 0.0 0
M  V30 22 O -2.598 -5.25 0.0 0
M  V30 23 O -3.8971 -3.0 0.0 0
M  V30 24 N 9.1645 1.6398 0.0 0
M  V30 25 C 7.951 3.7417 0.0 0
M  V30 26 C 10.1682 2.7546 0.0 0
M  V30 27 C 6.8363 4.7454 0.0 0
M  V30 28 C 9.4182 4.0536 0.0 0
M  V30 29 C 11.66 2.5978 0.0 0
M  V30 30 C 7.1481 6.2127 0.0 0
M  V30 31 C 5.4097 4.2819 0.0 0
M  V30 32 F 11.8168 4.0896 0.0 0
M  V30 33 F 13.1518 2.441 0.0 0
M  V30 34 F 11.5032 1.106 0.0 0
M  V30 35 C 6.0334 7.2164 0.0 0
M  V30 36 C 4.295 5.2856 0.0 0
M  V30 37 C 4.6068 6.7528 0.0 0
M  V30 38 C 3.4921 7.7565 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 12 16
M  V30 39 1 15 18
M  V30 40 1 26 28
M  V30 41 1 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\AB@LLnhDAKDbjf`@czPAdHYCIIBhhdeEidhmJheMHe]ixyEMmbRmPTEQUMTsATAE@@@ !BWrfUDGx?b@KWoXb}_`CW@gx?bOrH?M^}bKwWoWx@upI~Owx?bOq~@M^}u{wPcPz@UHS[UL@f`MFOiT[@KAbp[XWon?R{}D[@vuP

>  <Molecule Name>
BTM04879

>  <Molecule Name 2>
BTM04879

>  <InChI>
InChI=1S/C23H23F3N3O8S/c1-11-2-4-12(5-3-11)15-10-16(23(24,25)26)27-29(15)13-6-8-14(9-7-13)38(35,36)28-21-19(32)17(30)18(31)20(37-21)22(33)34/h2-10,17-21,30-32H,28H2,1H3,(H,33,34)

>  <InChiKey>
MBIVRSMATHCWLF-UHFFFAOYSA-N

>  <SMILES>
C1(S([NH2]C2OC(C(O)C(O)C2O)C(O)=O)(=O)=O)=CC=C(N3N=C(C(F)(F)F)C=C3C4=CC=C(C)C=C4)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H23F3N3O8S

>  <Major_Isotope_Mass>
558.115795

>  <ALogP>
2.9396

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04879

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZEKVGVHFLEQIL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C3=CC=C(C)C=C3)C=C1

>  <Precursor_InChI>
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

>  <Precursor_InChIKey>
RZEKVGVHFLEQIL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
381.0758

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -4.538 -2.9781 0.0 0
M  V30 21 C -5.9392 -2.1691 0.0 0
M  V30 22 C -5.5325 -3.0826 0.0 0
M  V30 23 C -6.9338 -2.0646 0.0 0
M  V30 24 C -6.1203 -3.8916 0.0 0
M  V30 25 C -7.5216 -2.8736 0.0 0
M  V30 26 C -7.1148 -3.7871 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 2 21 22
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
few`p@I@PSfkIMrsZ}kZjbUEIZcfuUUU@AT@P@@@ !B_k|woPa}BOq~opa}M{tH_Pc|_k}~opa}BGtH?Gz?BKtHoWz?hFj`i\rgTd|@tP@qTd|

>  <Molecule Name>
BTM04880

>  <Molecule Name 2>
BTM04880

>  <InChI>
InChI=1S/C19H19NO6/c21-14-15(22)17(19(24)25)26-18(16(14)23)20-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-18,20-23H,7H2,(H,24,25)

>  <InChiKey>
WZDXWGLBHXOFMO-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)CC3=CC(=CC=C32)NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H19NO6

>  <Major_Isotope_Mass>
357.121237

>  <ALogP>
1.2485

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04880

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFRFHWQYWJMEJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)CC3=CC(=CC=C32)N

>  <Precursor_InChI>
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

>  <Precursor_InChIKey>
CFRFHWQYWJMEJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
181.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -1.6109 -4.4672 0.0 0
M  V30 12 C -3.7127 -3.2536 0.0 0
M  V30 13 C -3.1026 -4.624 0.0 0
M  V30 14 C -5.2045 -3.0969 0.0 0
M  V30 15 C -3.9843 -5.8375 0.0 0
M  V30 16 C -6.0862 -4.3104 0.0 0
M  V30 17 C -5.4761 -5.6807 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 9 10
M  V30 18 2 12 13
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhya@@D@RYyVuUEKQoAZ`@j@@@@@ !B_`BH@m_|bGvH?Gx?bKvHoWx?XFi`iRpgTh~@tX@qTh|

>  <Molecule Name>
BTM04881

>  <Molecule Name 2>
BTM04881

>  <InChI>
InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)

>  <InChiKey>
CZIHNRWJTSTCEX-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)CC3=CC(=CC=C32)NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13NO

>  <Major_Isotope_Mass>
223.099714

>  <ALogP>
2.717

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04881

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CFRFHWQYWJMEJN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)CC3=CC(=CC=C32)N

>  <Precursor_InChI>
InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2

>  <Precursor_InChIKey>
CFRFHWQYWJMEJN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
181.0891

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 2.25 0.0 0
M  V30 2 C 9.0932 1.5 0.0 0
M  V30 3 C 7.7942 2.25 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 6.4952 1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 O 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 4.6471 1.299 0.0 0
M  V30 12 C 3.1471 1.299 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 O 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 16 O -1.299 0.0 0.0 0
M  V30 17 C 0.0 -2.25 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 O 1.299 -3.0 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 O -3.8971 1.5 0.0 0
M  V30 25 O -5.1961 -0.75 0.0 0
M  V30 26 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AJ@NFmyK^cfBHrJIKIRJUQJJYQTYfl@EUMUUTtP@@ !BMswW_Gz?MstwOWz?MswW_C\}|{`tnGx?uwpwO_y?upHwoWx@mwu~O}\BMpHHoS^}M{t

>  <Molecule Name>
BTM04882

>  <Molecule Name 2>
BTM04882

>  <InChI>
InChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)

>  <InChiKey>
LCJVUUVMVSSIGZ-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)(OC2=CC=C(C=C2)Cl)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19ClO9

>  <Major_Isotope_Mass>
390.07176

>  <ALogP>
1.0552

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04882

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXCGAZHTZHNUAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)(OC1=CC=C(C=C1)Cl)(C)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

>  <Precursor_InChIKey>
TXCGAZHTZHNUAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9904 2.25 0.0 0
M  V30 2 C 11.6913 1.5 0.0 0
M  V30 3 C 10.3923 2.25 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0
M  V30 5 C 9.0932 1.5 0.0 0
M  V30 6 C 10.3923 -0.75 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 O 7.7942 -0.75 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 7.2452 1.299 0.0 0
M  V30 12 C 5.7452 1.299 0.0 0
M  V30 13 O 5.1961 -2.25 0.0 0
M  V30 14 N 3.8971 0.0 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 O 1.299 1.5 0.0 0
M  V30 18 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`R@K\LFHHcHhdleHiTiQd@EUMS@@@ !BbGu~Oxc|bKvHoXc|bGvH?Ha}|wbt^Gx?b@JH_Xc|_`BH_P

>  <Molecule Name>
BTM04883

>  <Molecule Name 2>
BTM04883

>  <InChI>
InChI=1S/C12H14ClNO4/c1-12(2,11(17)14-7-10(15)16)18-9-5-3-8(13)4-6-9/h3-6H,7H2,1-2H3,(H,14,17)(H,15,16)

>  <InChiKey>
NFFDTKUUDHPQHH-UHFFFAOYSA-N

>  <SMILES>
C(C(=O)NCC(O)=O)(OC1=CC=C(C=C1)Cl)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H14ClNO4

>  <Major_Isotope_Mass>
271.061136

>  <ALogP>
2.0208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04883

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXCGAZHTZHNUAI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(=O)O)(OC1=CC=C(C=C1)Cl)(C)C

>  <Precursor_InChI>
InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)

>  <Precursor_InChIKey>
TXCGAZHTZHNUAI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
214.0396

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.3712 9.5603 0.0 0
M  V30 2 C 11.904 9.2484 0.0 0
M  V30 3 O 10.9003 10.3631 0.0 0
M  V30 4 C 11.4405 7.8218 0.0 0
M  V30 5 O 9.9733 7.5099 0.0 0
M  V30 6 C 12.4442 6.7071 0.0 0
M  V30 7 C 9.5097 6.0834 0.0 0
M  V30 8 O 13.9114 7.019 0.0 0
M  V30 9 C 11.9806 5.2805 0.0 0
M  V30 10 O 8.0425 5.7715 0.0 0
M  V30 11 C 10.5134 4.9686 0.0 0
M  V30 12 O 12.9843 4.1658 0.0 0
M  V30 13 C 7.579 4.3449 0.0 0
M  V30 14 O 10.0499 3.5421 0.0 0
M  V30 15 C 6.1118 4.033 0.0 0
M  V30 16 C 8.5827 3.2302 0.0 0
M  V30 17 O 5.1081 5.1478 0.0 0
M  V30 18 C 5.6482 2.6065 0.0 0
M  V30 19 C 8.1192 1.8036 0.0 0
M  V30 20 C 3.6408 4.8359 0.0 0
M  V30 21 C 6.6519 1.4917 0.0 0
M  V30 22 N 8.8692 0.5046 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 7.8655 -0.6101 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 3.8971 0.0 0.0 0
M  V30 27 N 2.598 -0.75 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 11
M  V30 31 1 19 21
M  V30 32 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TI@@Je`DBNIMK@cdfyYm^yUuuXQQHikijjjjBBJjihP@@ !Buwu~O}\B_`AWoS]|oc|w@gx@U{wW_]_|upI~@M^}b@KW@m\BbKwWoV~e[~kcfJU`grZeXI|fR}neX@

>  <Molecule Name>
BTM04884

>  <Molecule Name 2>
BTM04884

>  <InChI>
InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)

>  <InChiKey>
BIRHYNBRXCOXLU-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C2C(CCNC(=O)C)=CNC2=CC1OC3OC(C(O)C(O)C3O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H24N2O9

>  <Major_Isotope_Mass>
424.14818

>  <ALogP>
-0.3486

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04884

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OMYMRCXOJJZYKE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=C2C(CCNC(=O)C)=CNC2=CC1O)C

>  <Precursor_InChI>
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)

>  <Precursor_InChIKey>
OMYMRCXOJJZYKE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.116

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 N -9.2208 -0.2864 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -10.1024 -1.4999 0.0 0
M  V30 22 C -9.2208 -2.7135 0.0 0
M  V30 23 C -11.5942 -1.6567 0.0 0
M  V30 24 C -9.8309 -4.0838 0.0 0
M  V30 25 N -12.2043 -3.0271 0.0 0
M  V30 26 C -12.4759 -0.4432 0.0 0
M  V30 27 C -11.3227 -4.2406 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 18 20
M  V30 29 2 21 22
M  V30 30 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoQp@Dc@`gIZldwKMkvmjlbUGIZcVuUUU@DUSTL@@ !BPAfTANiorso@FQh_e@Sj[|l{pAe@FY?Fzf~KvrT`_|YoqonCIRCg{B}~kzgkIGLDEZ}orP

>  <Molecule Name>
BTM04885

>  <Molecule Name 2>
BTM04885

>  <InChI>
InChI=1S/C18H20N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-3,6,13-16,18,20-23H,4-5H2,1H3,(H,24,25)

>  <InChiKey>
UAQRUCTYARMEIL-UHFFFAOYSA-N

>  <SMILES>
N1C2=C(C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)C4=C1C(=NCC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O7

>  <Major_Isotope_Mass>
376.127051

>  <ALogP>
0.1306

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04885

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHVPEFQDYMMNSY-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C2=C(C=CC(=C2)O)C3=C1C(=NCC3)C

>  <Precursor_InChI>
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

>  <Precursor_InChIKey>
RHVPEFQDYMMNSY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0949

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 N 1.299 0.0 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasap@J`PSdmVR[efu{WVQJbejjjj@Bjh@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@MpKW_S\Boc?W_P

>  <Molecule Name>
BTM04886

>  <Molecule Name 2>
BTM04886

>  <InChI>
InChI=1S/C16H23NO7/c1-8(17-2)7-9-3-5-10(6-4-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h3-6,8,11-14,16-20H,7H2,1-2H3,(H,21,22)

>  <InChiKey>
GWINJMNRPYFOIS-UHFFFAOYSA-N

>  <SMILES>
CNC(C)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H23NO7

>  <Major_Isotope_Mass>
341.147452

>  <ALogP>
-0.5228

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04886

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUQZKJEOOQSBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC(C)CC1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3

>  <Precursor_InChIKey>
SBUQZKJEOOQSBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0 CFG=1
M  V30 14 N 1.299 0.0 0.0 0
M  V30 15 C 2.598 -2.25 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 13 12
M  V30 13 1 13 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`R@KPQ``@cIIChdleEIRu@AUQ@q@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@bc]J@J~Grc]

>  <Molecule Name>
BTM04887

>  <Molecule Name 2>
BTM04887

>  <InChI>
InChI=1S/C10H15NO4S/c1-8(11-2)7-9-3-5-10(6-4-9)15-16(12,13)14/h3-6,8,11H,7H2,1-2H3,(H,12,13,14)

>  <InChiKey>
INDPFEUVIBZCGR-UHFFFAOYSA-N

>  <SMILES>
CNC(C)CC1=CC=C(OS(O)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO4S

>  <Major_Isotope_Mass>
245.072179

>  <ALogP>
0.8866

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04887

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SBUQZKJEOOQSBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CNC(C)CC1=CC=C(O)C=C1

>  <Precursor_InChI>
InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3

>  <Precursor_InChIKey>
SBUQZKJEOOQSBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
165.1153

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5144 1.1542 0.0 0
M  V30 2 C 7.5363 0.9462 0.0 0
M  V30 3 C 7.2273 -0.0047 0.0 0
M  V30 4 C 6.8672 1.6894 0.0 0
M  V30 5 C 6.2491 -0.2126 0.0 0
M  V30 6 C 5.889 1.4815 0.0 0
M  V30 7 C 5.58 0.5304 0.0 0 CFG=2
M  V30 8 C 5.9401 -1.1637 0.0 0
M  V30 9 C 4.6018 0.3225 0.0 0 CFG=2
M  V30 10 C 4.9109 1.2736 0.0 0
M  V30 11 C 4.962 -1.3716 0.0 0
M  V30 12 C 4.2928 -0.6284 0.0 0 CFG=1
M  V30 13 C 3.9327 1.0657 0.0 0
M  V30 14 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 15 C 2.9546 0.8577 0.0 0
M  V30 16 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 17 C 2.8147 -1.7024 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0 CFG=2
M  V30 19 C 1.9024 0.5758 0.0 0
M  V30 20 C 1.8365 -1.4945 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 7
M  V30 34 1 12 11 CFG=1
M  V30 35 1 15 16
M  V30 36 1 18 20
M  V30 37 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@Bfikgo`\bbRfbTJTtRJbTTrbhXTt\|brVNZZjjjjjjjijjfFDHmIYOED`@ !Bu?sW_Wx@upKW@gx@uwwW@gx@upKWoWx@upKW?Gx@kzVozmF@DybeXI|frsnexI|fU@S_Idl{i^AeXFiogrZ_I`

>  <Molecule Name>
BTM04888

>  <Molecule Name 2>
BTM04888

>  <InChI>
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18?,19?,20?,21?,23?,24-,25-/m0/s1

>  <InChiKey>
NIKZPECGCSUSBV-JTXIGHQWSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4[C@@]([C@H]3CC1)(CCC(=O)C4)C)CC[C@@H]2OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36O8

>  <Major_Isotope_Mass>
464.241018

>  <ALogP>
-1.3832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04888

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4[C@@]([C@H]3CC1)(CCC(=O)C4)C)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

>  <Precursor_InChIKey>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

>  <Precursor_Major_Isotope_Mass>
288.2089

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.941 -10.8126 0.0 0
M  V30 2 C -2.477 -9.3845 0.0 0
M  V30 3 C -3.4817 -8.2686 0.0 0
M  V30 4 C -1.0082 -9.0723 0.0 0
M  V30 5 C -3.0177 -6.8405 0.0 0
M  V30 6 C -0.5442 -7.6442 0.0 0
M  V30 7 C -1.5489 -6.5283 0.0 0 CFG=2
M  V30 8 C -4.0225 -5.7247 0.0 0
M  V30 9 C -1.0849 -5.1003 0.0 0 CFG=2
M  V30 10 C -0.0802 -6.2162 0.0 0
M  V30 11 C -3.5585 -4.2966 0.0 0
M  V30 12 C -2.0897 -3.9844 0.0 0 CFG=1
M  V30 13 C 0.3837 -4.7881 0.0 0
M  V30 14 C -1.6257 -2.5563 0.0 0 CFG=1
M  V30 15 C 0.7898 -3.4107 0.0 0
M  V30 16 C -0.1569 -2.2441 0.0 0 CFG=2
M  V30 17 C -2.3765 -1.2559 0.0 0
M  V30 18 C 0.0 -0.7507 0.0 0 CFG=1
M  V30 19 C 1.4051 -1.9561 0.0 0
M  V30 20 C -1.3717 -0.14 0.0 0
M  V30 21 O 1.3004 0.0 0.0 0
M  V30 22 C 1.2282 -1.3998 0.0 0
M  V30 23 C 1.3004 1.5015 0.0 0
M  V30 24 O 1.2965 -2.9666 0.0 0
M  V30 25 C 2.5972 -0.8869 0.0 0
M  V30 26 O 0.0 2.2523 0.0 0
M  V30 27 C 2.6008 2.2523 0.0 0
M  V30 28 C 0.0 3.7539 0.0 0
M  V30 29 O 3.9012 1.5015 0.0 0
M  V30 30 C 2.6008 3.7539 0.0 0
M  V30 31 C -1.3004 4.5047 0.0 0
M  V30 32 C 1.3004 4.5047 0.0 0
M  V30 33 O 3.9012 4.5047 0.0 0
M  V30 34 O -2.6008 3.7539 0.0 0
M  V30 35 O -1.3004 6.0063 0.0 0
M  V30 36 O 1.3004 6.0063 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 6 7
M  V30 37 1 12 11 CFG=1
M  V30 38 1 15 16
M  V30 39 1 18 20
M  V30 40 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQPI@@@Bnic`XT\\bbRfbTJTtRaTTJbfTUCBfcgdVUwsSUUUUUTuUUMUTppaEiKIxhh@@ !BFyH[sWyhFyH[dgyhF|t[dgyhFyH[sWyhFyH[dgyha?fG^iEhoYRb@AnR|wA~ZAmMyyDj~CuTZLz}eF^QJo`j^IV{OUP}U@

>  <Molecule Name>
BTM04889

>  <Molecule Name 2>
BTM04889

>  <InChI>
InChI=1S/C27H38O9/c1-13(28)27(36-24-21(32)19(30)20(31)22(35-24)23(33)34)11-8-18-16-5-4-14-12-15(29)6-9-25(14,2)17(16)7-10-26(18,27)3/h12,16-22,24,30-32H,4-11H2,1-3H3,(H,33,34)/t16-,17+,18+,19?,20?,21?,22?,24?,25+,26+,27+/m1/s1

>  <InChiKey>
GQIJHVMDBFFFSW-OWDQQWMRSA-N

>  <SMILES>
[C@]12([C@](CC[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(CC4)=O)CC3)C)CC2)(C(=O)C)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38O9

>  <Major_Isotope_Mass>
506.251583

>  <ALogP>
-1.328

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04889

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

>  <Precursor_SMILE>
[C@]12([C@](CC[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(CC4)=O)CC3)C)CC2)(C(=O)C)O)C

>  <Precursor_InChI>
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

>  <Precursor_InChIKey>
DBPWSSGDRRHUNT-CEGNMAFCSA-N

>  <Precursor_Major_Isotope_Mass>
330.2194

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -2.0 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 O 1.732 -0.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 1.732 -3.5 0.0 0
M  V30 9 C 3.4641 -3.4999 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.9999 0.0 0
M  V30 12 O 3.4641 -4.4999 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 O 5.1961 -3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -0.5 0.0 0
M  V30 18 N 4.3301 1.0 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 8.6602 -0.4999 0.0 0
M  V30 22 C 7.7942 1.0 0.0 0
M  V30 23 C 3.4641 2.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.8681 -1.4781 0.0 0
M  V30 26 C 8.6602 1.5 0.0 0
M  V30 27 O 4.3301 2.9999 0.0 0
M  V30 28 N 10.2694 -0.6691 0.0 0
M  V30 29 C 9.5262 1.0 0.0 0
M  V30 30 C 9.8626 -1.5826 0.0 0
M  V30 31 C 8.2803 -2.2871 0.0 0
M  V30 32 C 4.3301 4.0 0.0 0
M  V30 33 C 10.2694 -2.4962 0.0 0
M  V30 34 C 8.6871 -3.2007 0.0 0
M  V30 35 C 5.1961 4.4999 0.0 0
M  V30 36 C 3.4641 4.5 0.0 0
M  V30 37 C 9.6816 -3.3052 0.0 0
M  V30 38 O 6.0621 3.9999 0.0 0
M  V30 39 C 5.1961 5.5 0.0 0
M  V30 40 C 3.4641 5.5 0.0 0
M  V30 41 C 6.9282 4.4999 0.0 0
M  V30 42 C 4.3301 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 9 11
M  V30 43 1 26 29
M  V30 44 1 28 30
M  V30 45 1 34 37
M  V30 46 1 40 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWTE@@Hm`DBNIMK@ej\bfbTTrVfRRbTRTTqRbtVPbdqvutIOLkUUUUUTDQPD@DDQ@@@@ !B@AdT^Fh_Jwn@F^i_EGbjGrm{`Ad@FS|fZa~eHBm{Or[jGzT`Jwo_IaQxza}eHF]SYR@k^w}~EGagSMF?za?OS\}MJwn@F]F?OrYjGvh_Jwl@FP

>  <Molecule Name>
BTM04890

>  <Molecule Name 2>
BTM04890

>  <InChI>
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)

>  <InChiKey>
PUVQFGCELBOSRN-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC2=C(C1)C3=C(N2)C=CC=C3OCC(OC4OC(C(O)=O)C(C(C4O)O)O)CNCCOC5=C(OC)C=CC=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H34N2O10

>  <Major_Isotope_Mass>
582.221345

>  <ALogP>
2.4975

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04890

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGHNVEJMJSYVRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC2=C(C1)C3=C(N2)C=CC=C3OCC(O)CNCCOC4=C(OC)C=CC=C4

>  <Precursor_InChI>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

>  <Precursor_InChIKey>
OGHNVEJMJSYVRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
406.1892

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -1.9999 0.0 0
M  V30 2 O 3.8301 -1.1339 0.0 0
M  V30 3 O 4.8301 -2.866 0.0 0
M  V30 4 O 5.1961 -1.4999 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 N 4.3301 1.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 8.6602 -0.4999 0.0 0
M  V30 15 C 3.4641 2.5 0.0 0
M  V30 16 C 8.6602 1.5 0.0 0
M  V30 17 C 7.051 1.6691 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 2.598 3.0 0.0 0
M  V30 20 N 8.4523 2.4781 0.0 0
M  V30 21 C 9.5262 1.0 0.0 0
M  V30 22 C 7.4578 2.5826 0.0 0
M  V30 23 C 6.0565 1.5646 0.0 0
M  V30 24 C 2.598 4.0 0.0 0
M  V30 25 C 6.87 3.3916 0.0 0
M  V30 26 C 5.4687 2.3736 0.0 0
M  V30 27 C 1.732 4.5 0.0 0
M  V30 28 C 3.4641 4.5 0.0 0
M  V30 29 C 5.8755 3.2871 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 31 C 1.732 5.5 0.0 0
M  V30 32 C 3.4641 5.5 0.0 0
M  V30 33 C 0.0 4.5 0.0 0
M  V30 34 C 2.598 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 18 21
M  V30 35 1 20 22
M  V30 36 1 26 29
M  V30 37 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZTNH@ILhDLBADk`@cIIChddheDeELThmEeDUeUL]}BmUUPQE@P@PPPPTT@@ !B|DJLazU`R}n_IjU`R}mTaNioiVAKvuRDgr[j[zU`@GzeXDo[fBr_Ini`UMoj[|@fpBYKN|@YUMn_IfioZf}KN|@Y

>  <Molecule Name>
BTM04891

>  <Molecule Name 2>
BTM04891

>  <InChI>
InChI=1S/C24H26N2O7S/c1-30-21-10-4-5-11-22(21)31-14-13-25-15-17(33-34(27,28)29)16-32-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-26H,13-16H2,1H3,(H,27,28,29)

>  <InChiKey>
SRHIKNJRDKXBOA-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC2=C(C1)C3=C(N2)C=CC=C3OCC(OS(O)(=O)=O)CNCCOC4=C(OC)C=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26N2O7S

>  <Major_Isotope_Mass>
486.146072

>  <ALogP>
4.0934

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04891

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGHNVEJMJSYVRP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC2=C(C1)C3=C(N2)C=CC=C3OCC(O)CNCCOC4=C(OC)C=CC=C4

>  <Precursor_InChI>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

>  <Precursor_InChIKey>
OGHNVEJMJSYVRP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
406.1892

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6807 2.9344 0.0 0
M  V30 2 C 3.6807 2.9344 0.0 0
M  V30 3 O 4.1807 3.8005 0.0 0
M  V30 4 C 4.1807 2.0684 0.0 0
M  V30 5 C 5.1807 3.8005 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0
M  V30 7 C 5.1807 2.0684 0.0 0
M  V30 8 O 5.6807 2.9344 0.0 0
M  V30 9 C 5.6807 4.6665 0.0 0
M  V30 10 N 2.7026 0.9945 0.0 0
M  V30 11 C 4.1807 0.3364 0.0 0
M  V30 12 C 5.6807 1.2024 0.0 0
M  V30 13 C 6.6807 2.9344 0.0 0
M  V30 14 O 5.1807 5.5325 0.0 0
M  V30 15 C 6.6807 4.6665 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.9594 1.6636 0.0 0
M  V30 18 N 3.5116 -0.4067 0.0 0
M  V30 19 C 5.1807 0.3364 0.0 0
M  V30 20 C 7.1807 2.0684 0.0 0
M  V30 21 C 7.1807 3.8005 0.0 0
M  V30 22 O 7.1807 5.5325 0.0 0
M  V30 23 O 1.732 -0.5 0.0 0
M  V30 24 C 1.0084 1.3546 0.0 0
M  V30 25 O 6.6807 1.2024 0.0 0
M  V30 26 O 8.1807 2.0684 0.0 0
M  V30 27 O 8.1807 3.8005 0.0 0
M  V30 28 C 1.732 -1.5 0.0 0
M  V30 29 C 0.2652 2.0237 0.0 0
M  V30 30 C 0.8004 0.3764 0.0 0
M  V30 31 C 0.866 -2.0 0.0 0
M  V30 32 C -0.6857 1.7147 0.0 0
M  V30 33 C -0.1505 0.0674 0.0 0
M  V30 34 C -0.8937 0.7366 0.0 0
M  V30 35 C -1.8447 0.4275 0.0 0
M  V30 36 C -2.5879 1.0967 0.0 0
M  V30 37 C -2.0526 -0.5505 0.0 0
M  V30 38 C -2.3799 2.0748 0.0 0
M  V30 39 C -3.5389 0.7876 0.0 0
M  V30 40 C -3.0037 -0.8595 0.0 0
M  V30 41 N -1.4664 2.4815 0.0 0
M  V30 42 N -3.0491 2.818 0.0 0
M  V30 43 C -3.7468 -0.1904 0.0 0
M  V30 44 N -1.5709 3.4761 0.0 0
M  V30 45 N -2.5491 3.684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 11 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 12 19
M  V30 46 1 15 21
M  V30 47 2 16 18
M  V30 48 1 33 34
M  V30 49 1 40 43
M  V30 50 2 44 45
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekTvI@@IHaY]SPDNKJfaielbbTTTRTTTtrQbreRvTTRbrtR\J|bAayUuMZ`jBjhjijB@``XhdD@@ !BR@IHoWy@ROqW@d`B_`CHOZ|e_dA~PL`Boe~H?NMXiR~oFd`B_dCHOT`}Wwx_FU\Br@KH@kuHQX|KaOqHksfoNPnDGqfKQJToza@_FQ|YxAkcVJTo?hAlf@

>  <Molecule Name>
BTM04892

>  <Molecule Name 2>
BTM04892

>  <InChI>
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)

>  <InChiKey>
IQMPSFXZXNRDMY-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5)OCC)C(=O)OC6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H28N6O9

>  <Major_Isotope_Mass>
616.191776

>  <ALogP>
2.7616

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04892

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5)OCC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

>  <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.1596

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.2809 5.7096 0.0 0
M  V30 2 C 5.5297 4.4086 0.0 0
M  V30 3 O 4.0274 4.4086 0.0 0
M  V30 4 C 6.2809 3.1075 0.0 0
M  V30 5 C 5.5297 1.8064 0.0 0
M  V30 6 C 7.7832 3.1075 0.0 0
M  V30 7 N 4.0602 1.4941 0.0 0
M  V30 8 C 6.2809 0.5054 0.0 0
M  V30 9 C 8.5344 1.8064 0.0 0
M  V30 10 C 3.9032 0.0 0.0 0
M  V30 11 C 2.9437 2.4993 0.0 0
M  V30 12 N 5.2756 -0.611 0.0 0
M  V30 13 C 7.7832 0.5054 0.0 0
M  V30 14 O 2.6021 -0.7511 0.0 0
M  V30 15 C 1.5149 2.0351 0.0 0
M  V30 16 C 1.3162 -0.0872 0.0 0
M  V30 17 C 0.3985 3.0403 0.0 0
M  V30 18 C 1.195 0.6092 0.0 0
M  V30 19 C 0.0 -0.7511 0.0 0
M  V30 20 C -1.0303 2.5761 0.0 0
M  V30 21 C -0.2262 0.1013 0.0 0
M  V30 22 C -1.3426 1.1066 0.0 0
M  V30 23 C -2.7714 0.6423 0.0 0
M  V30 24 C -3.8879 1.6476 0.0 0
M  V30 25 C -3.0838 -0.8271 0.0 0
M  V30 26 C -3.5755 3.1171 0.0 0
M  V30 27 C -5.3167 1.1833 0.0 0
M  V30 28 C -4.5126 -1.2913 0.0 0
M  V30 29 N -2.2031 3.7282 0.0 0
M  V30 30 N -4.5808 4.2336 0.0 0
M  V30 31 C -5.6291 -0.2861 0.0 0
M  V30 32 N -2.3601 5.2223 0.0 0
M  V30 33 N -3.8296 5.5346 0.0 0
M  V30 34 C -6.0749 4.0765 0.0 0
M  V30 35 O -6.686 2.7041 0.0 0
M  V30 36 C -6.958 5.292 0.0 0
M  V30 37 C -8.1801 2.547 0.0 0
M  V30 38 O -6.3469 6.6644 0.0 0
M  V30 39 C -8.4521 5.1349 0.0 0
M  V30 40 C -8.7912 1.1746 0.0 0
M  V30 41 C -9.0632 3.7625 0.0 0
M  V30 42 O -9.3352 6.3503 0.0 0
M  V30 43 O -7.9081 -0.0407 0.0 0
M  V30 44 O -10.2853 1.0175 0.0 0
M  V30 45 O -10.5573 3.6054 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 9 13
M  V30 46 2 10 12
M  V30 47 1 21 22
M  V30 48 1 28 31
M  V30 49 2 32 33
M  V30 50 1 39 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekTvI@@FMCko`PDKDZYU]S\bfbbTTrJbRvTTRbrebTTrbDLdtJjv^~AYEZBBhjB@``XjjjihPX@@ !Bb@JHoWx@upJH@f~e_`A~@NNXiV}ozhc|Owz_F[vHqT|KAOrH[{eonPlDgqeKaJVozfB_FY|YXNhSfJUo?`BlFC}~o]]}bC}~@h`?_kwW_Xa}bOsWOwx?_`

>  <Molecule Name>
BTM04893

>  <Molecule Name 2>
BTM04893

>  <InChI>
InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)

>  <InChiKey>
RGWIRVSYWBHDIC-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5C6C(C(O)C(C(O6)C(O)=O)O)O)OCC)C(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H28N6O9

>  <Major_Isotope_Mass>
616.191776

>  <ALogP>
2.7165

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04893

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5)OCC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

>  <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.1596

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 7.7942 -0.7499 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 N 2.4705 -2.5364 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 9.0932 1.5 0.0 0
M  V30 13 O 10.3923 -0.75 0.0 0
M  V30 14 C 1.5888 -3.75 0.0 0
M  V30 15 C 2.007 -1.1098 0.0 0
M  V30 16 N 2.4705 -4.9635 0.0 0
M  V30 17 C 5.1961 -5.25 0.0 0
M  V30 18 O 0.0888 -3.75 0.0 0
M  V30 19 C 0.5397 -0.798 0.0 0
M  V30 20 C -0.6611 -5.049 0.0 0
M  V30 21 C 0.0762 0.6285 0.0 0
M  V30 22 C -0.4639 -1.9127 0.0 0
M  V30 23 C -2.1611 -5.049 0.0 0
M  V30 24 C -1.3909 0.9404 0.0 0
M  V30 25 C -1.9311 -1.6008 0.0 0
M  V30 26 C -2.3946 -0.1742 0.0 0
M  V30 27 C -3.8618 0.1375 0.0 0
M  V30 28 C -4.3254 1.5641 0.0 0
M  V30 29 C -4.8655 -0.9771 0.0 0
M  V30 30 C -3.3217 2.6788 0.0 0
M  V30 31 C -5.7926 1.876 0.0 0
M  V30 32 C -6.3327 -0.6652 0.0 0
M  V30 33 N -1.8299 2.522 0.0 0
M  V30 34 N -3.6335 4.1461 0.0 0
M  V30 35 C -6.7963 0.7613 0.0 0
M  V30 36 N -1.2198 3.8924 0.0 0
M  V30 37 N -2.3345 4.8961 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 11 17
M  V30 38 2 14 16
M  V30 39 1 25 26
M  V30 40 1 32 35
M  V30 41 2 36 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejY^B@@DAO@X\RPMCHlbbTRbTTTjJbRvTTRbrTBl|Ff~QqIZ`hFjJ``HHFJDD@@ !BbOrHoWx@bOsW?Hc|bKuoiWx@_`A~Oxc|xybe[v?jb@H?_i|YoXcESplD?HaonV~yBpR_FTnDiZ?jXI|Ygqe`zaNXiV?~@JpX

>  <Molecule Name>
BTM04894

>  <Molecule Name 2>
BTM04894

>  <InChI>
InChI=1S/C26H23N7O4/c1-2-37-26-28-21-9-5-8-20(25(36)27-14-22(34)35)23(21)33(26)15-16-10-12-17(13-11-16)18-6-3-4-7-19(18)24-29-31-32-30-24/h3-13H,2,14-15H2,1H3,(H,27,36)(H,34,35)(H,29,30,31,32)

>  <InChiKey>
QCNXPNPBLCJSHG-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5)OCC)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H23N7O4

>  <Major_Isotope_Mass>
497.181152

>  <ALogP>
3.7272

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04894

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=C2C(=C1)N=C(N2CC3=CC=C(C=C3)C=4C=CC=CC4C5=NN=NN5)OCC)C(=O)O

>  <Precursor_InChI>
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

>  <Precursor_InChIKey>
HTQMVQVXFRQIKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
440.1596

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 O -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkER[efu{WXRhiZjjj`@f`@@ !BGwx}Esth@b`__cuHwQ^}J@HhGwx__bA~ORa|R@HWXOx@w`HWHK{|yxHh

>  <Molecule Name>
BTM04895

>  <Molecule Name 2>
BTM04895

>  <InChI>
InChI=1S/C14H16O8/c1-6(15)7-2-4-8(5-3-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
CXEPHEQPBJSNGZ-UHFFFAOYSA-N

>  <SMILES>
C(C)(=O)C1=CC=C(C=C1)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O8

>  <Major_Isotope_Mass>
312.084517

>  <ALogP>
-0.4997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04895

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXFPEBPIARQUIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(=O)C1=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

>  <Precursor_InChIKey>
TXFPEBPIARQUIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 O -5.1961 -2.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\J`HSBL@cIIChdliJkT@Dp@@ !BMH^KA?A|M{pH_]B|_g~H?]C}_g?po_B|og|

>  <Molecule Name>
BTM04896

>  <Molecule Name 2>
BTM04896

>  <InChI>
InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)

>  <InChiKey>
HOFGLAYWQRGTKC-UHFFFAOYSA-N

>  <SMILES>
C(C)(=O)C1=CC=C(C=C1)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O5S

>  <Major_Isotope_Mass>
216.009244

>  <ALogP>
0.9097

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04896

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TXFPEBPIARQUIG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C)(=O)C1=CC=C(C=C1)O

>  <Precursor_InChI>
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3

>  <Precursor_InChIKey>
TXFPEBPIARQUIG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0524

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 O -2.598 1.0 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 0.0 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.538 -2.9781 0.0 0
M  V30 22 C -5.9392 -2.1691 0.0 0
M  V30 23 C -5.5325 -3.0826 0.0 0
M  V30 24 C -6.9338 -2.0646 0.0 0
M  V30 25 C -6.1203 -3.8916 0.0 0
M  V30 26 C -7.5216 -2.8736 0.0 0
M  V30 27 C -7.1148 -3.7871 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 29 2 22 23
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoap@I@PSfcNrJZIQSJHsISIIHRdyjvZvjjjj@Bh@`@@@ !B_c?WoXb}b@I~Oxb}u{vH_X`B_c}~Owx@bGvH_X`B_c~HoXb}_c}`ZfBeKB]RcxCQ`CERcp

>  <Molecule Name>
BTM04897

>  <Molecule Name 2>
BTM04897

>  <InChI>
InChI=1S/C19H19NO7/c21-14-15(22)17(19(24)25)27-18(16(14)23)20(26)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-18,21-23,26H,7H2,(H,24,25)

>  <InChiKey>
OFKGQSVPFXNLIL-UHFFFAOYSA-N

>  <SMILES>
ON(C1=CC=2CC=3C(C2C=C1)=CC=CC3)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H19NO7

>  <Major_Isotope_Mass>
373.116152

>  <ALogP>
1.1668

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04897

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of hydroxylamine

>  <Reaction>
BTMR0169

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJCLXJPUTJMRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ONC1=CC=2CC=3C(C2C=C1)=CC=CC3

>  <Precursor_InChI>
InChI=1S/C13H11NO/c15-14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-15H,7H2

>  <Precursor_InChIKey>
JJCLXJPUTJMRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
197.084

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 N 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -1.6109 -4.4672 0.0 0
M  V30 13 C -3.7127 -3.2536 0.0 0
M  V30 14 C -3.1026 -4.624 0.0 0
M  V30 15 C -5.2045 -3.0969 0.0 0
M  V30 16 C -3.9843 -5.8375 0.0 0
M  V30 17 C -6.0862 -4.3104 0.0 0
M  V30 18 C -5.4761 -5.6807 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 10 11
M  V30 19 2 13 14
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fde``@B@PdslkZjrTZpXmT@EP@@@@ !B_k|H_S^}BOpH_Pc|_k|H_Pa}_k~`ZjBesJ]RSpCQ@CERSp

>  <Molecule Name>
BTM04898

>  <Molecule Name 2>
BTM04898

>  <InChI>
InChI=1S/C15H13NO2/c1-10(17)18-16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16H,8H2,1H3

>  <InChiKey>
DAJPHRKDAWYAJZ-UHFFFAOYSA-N

>  <SMILES>
O(NC1=CC=2CC=3C(C2C=C1)=CC=CC3)C(C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H13NO2

>  <Major_Isotope_Mass>
239.094629

>  <ALogP>
3.2456

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04898

>  <Aromatic OH-glucuronidation>
O-Acetylation of N-hydroxylarylamine

>  <Reaction>
BTMR0441

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJCLXJPUTJMRTM-UHFFFAOYSA-N

>  <Precursor_SMILE>
ONC1=CC=2CC=3C(C2C=C1)=CC=CC3

>  <Precursor_InChI>
InChI=1S/C13H11NO/c15-14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-15H,7H2

>  <Precursor_InChIKey>
JJCLXJPUTJMRTM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
197.084

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.25 0.0 0
M  V30 2 O 11.1423 3.549 0.0 0
M  V30 3 O 9.6423 3.549 0.0 0
M  V30 4 N 11.6913 1.5 0.0 0 VAL=4
M  V30 5 C 9.0932 1.5 0.0 0
M  V30 6 C 12.9903 2.25 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 O 12.9903 3.75 0.0 0
M  V30 11 N 14.2894 1.5 0.0 0
M  V30 12 O 10.3923 -0.75 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 C 6.4951 1.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 15.5884 2.25 0.0 0
M  V30 17 C 10.3923 -2.25 0.0 0
M  V30 18 O 14.2894 0.0 0.0 0
M  V30 19 C 12.9903 -2.25 0.0 0
M  V30 20 C 6.4951 0.0 0.0 0
M  V30 21 C 16.8875 1.5 0.0 0
M  V30 22 C 15.5884 3.75 0.0 0
M  V30 23 C 9.0932 -3.0 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0
M  V30 25 O 14.2894 -3.0 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 18.1865 2.25 0.0 0
M  V30 28 C 16.8875 4.5 0.0 0
M  V30 29 O 7.7942 -2.25 0.0 0
M  V30 30 O 9.0932 -4.5 0.0 0
M  V30 31 O 11.6913 -4.5 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 18.1865 3.75 0.0 0
M  V30 34 N 2.598 -0.75 0.0 0
M  V30 35 C 19.4855 4.5 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 O 1.299 1.5 0.0 0
M  V30 38 N 0.0 -0.75 0.0 0
M  V30 39 C -1.3703 -0.1398 0.0 0
M  V30 40 C -0.1567 -2.2417 0.0 0
M  V30 41 O -1.6821 1.3273 0.0 0
M  V30 42 C -2.374 -1.2546 0.0 0
M  V30 43 C -1.624 -2.5536 0.0 0
M  V30 44 C -3.8658 -1.0978 0.0 0
M  V30 45 C -2.2341 -3.9239 0.0 0
M  V30 46 C -4.7474 -2.3113 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 15 20
M  V30 47 1 19 24
M  V30 48 1 28 33
M  V30 49 2 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egXrMH@LEHZXDIMHackgbQP@cIICEEEDleEhiddhlfeihhldydeulCJjmTCTETUUTuUSTuTT`@@ !BK|hVPKwW@GxBus}~@m_|b@A~o]]}u{vH@Gx@_`KWOwxBbC}~?H`@_kwWo]^}bKvH@G{|u?sWOwxBus}~@hb}upA~@m\BbKvH@GxlfBsGiVC`i^CjFBpXD}AM

>  <Molecule Name>
BTM04899

>  <Molecule Name 2>
BTM04899

>  <InChI>
InChI=1S/C30H43N4O11S/c1-4-21-17(3)15-33(26(21)38)29(41)31-14-13-18-7-11-20(12-8-18)46(43,44)34(30(42)32-19-9-5-16(2)6-10-19)27-24(37)22(35)23(36)25(45-27)28(39)40/h7-8,11-12,16,19,22-25,27,34-37H,4-6,9-10,13-15H2,1-3H3,(H,31,41)(H,32,42)(H,39,40)

>  <InChiKey>
ZDLUWBKZRXUMDI-UHFFFAOYSA-N

>  <SMILES>
C1C(C)=C(CC)C(=O)N1C(NCCC2=CC=C(S([NH](C(NC3CCC(C)CC3)=O)C4OC(C(O)C(O)C4O)C(O)=O)(=O)=O)C=C2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H43N4O11S

>  <Major_Isotope_Mass>
667.264904

>  <ALogP>
-0.8272

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04899

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
40675

>  <Precursor_SMILE>
C1C(C)=C(CC)C(=O)N1C(NCCC2=CC=C(S(NC(NC3CCC(C)CC3)=O)(=O)=O)C=C2)=O

>  <Precursor_InChI>
InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)

>  <Precursor_InChIKey>
WIGIZIANZCJQQY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
490.2249

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 1.299 1.5 0.0 0
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 O 2.598 2.2499 0.0 0
M  V30 9 C 0.0 2.25 0.0 0
M  V30 10 C 1.299 -4.5 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C 3.8971 -4.5 0.0 0
M  V30 13 C 5.1961 -2.25 0.0 0
M  V30 14 C 2.598 3.7499 0.0 0
M  V30 15 O -1.299 1.5 0.0 0
M  V30 16 C 0.0 3.75 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 0.0 -5.25 0.0 0
M  V30 19 C -1.299 -2.9999 0.0 0
M  V30 20 C 5.1961 -5.25 0.0 0
M  V30 21 C 6.4951 -3.0 0.0 0
M  V30 22 C 3.8971 4.4999 0.0 0
M  V30 23 C 1.299 4.5 0.0 0
M  V30 24 O -1.299 4.5 0.0 0
M  V30 25 C -1.299 -4.4999 0.0 0
M  V30 26 C 6.4951 -4.5 0.0 0
M  V30 27 O 5.1961 3.7499 0.0 0
M  V30 28 O 3.8971 5.9999 0.0 0
M  V30 29 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 2 10 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 16 24
M  V30 24 1 18 25
M  V30 25 2 20 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 12 17
M  V30 30 1 16 23
M  V30 31 2 19 25
M  V30 32 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`PA@@@DNGNemcdfVYfVYUo~]@oFdabifhJ@J`@jAh`@@@ !BuwsWoWx@_c?W_Ha|BOuWOWx@u{u~@Hb}_c|w?Ky?bGsW_M]|bGrH_@`}UswWo]^}bKvH_Gx?oc|

>  <Molecule Name>
BTM04900

>  <Molecule Name 2>
BTM04900

>  <InChI>
InChI=1S/C21H18O8/c22-15-16(23)18(19(25)26)28-21(17(15)24)29-20(27)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15-18,21-24H,(H,25,26)

>  <InChiKey>
FYHKCOLZXLQBSE-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2C(=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O8

>  <Major_Isotope_Mass>
398.100168

>  <ALogP>
1.4583

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04900

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGWFJBFNAQHLEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)

>  <Precursor_InChIKey>
XGWFJBFNAQHLEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.068

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 15 C 3.4641 -3.5 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 0.866 -1.9999 0.0 0
M  V30 18 C 5.1961 -3.5 0.0 0
M  V30 19 C 6.0621 -2.0 0.0 0
M  V30 20 C 0.866 -2.9999 0.0 0
M  V30 21 C 6.0621 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 9 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 2 11 15
M  V30 22 2 17 20
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fj}a`@D@M[HheDhhhhdkeNCeIVhH@X@@@@@ !BupKW_Wx@_c?W@h`Buwu~@M]}_`BH_]\B_c~H@m\BupJH@h`BuwvH_P

>  <Molecule Name>
BTM04901

>  <Molecule Name 2>
BTM04901

>  <InChI>
InChI=1S/C17H13NO3/c19-15(20)10-18-17(21)16-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)16/h1-9H,10H2,(H,18,21)(H,19,20)

>  <InChiKey>
RQEQRISXCVHSPG-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H13NO3

>  <Major_Isotope_Mass>
279.089543

>  <ALogP>
2.4239

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04901

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGWFJBFNAQHLEF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC=2C(C1)=CC3=CC=CC=C3C2C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)

>  <Precursor_InChIKey>
XGWFJBFNAQHLEF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.068

>  <Dataset Name>
Metabolites_biotransformer_1_374_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.7788 -0.8364 0.0 0
M  V30 2 N 6.1096 -0.0932 0.0 0
M  V30 3 N 6.2788 -1.7024 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 5.3006 -1.4945 0.0 0
M  V30 6 O 4.3301 0.0 0.0 0
M  V30 7 N 4.5575 -2.1636 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.6064 -1.8546 0.0 0
M  V30 10 C 4.7654 -3.1418 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=1
M  V30 12 C 2.8633 -2.5237 0.0 0
M  V30 13 C 4.0223 -3.8109 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.0712 -3.5019 0.0 0
M  V30 17 C 1.732 1.5 0.0 0
M  V30 18 N 1.732 -1.5 0.0 0
M  V30 19 O 1.732 2.5 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 0.866 -2.0 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 0.0 1.5 0.0 0
M  V30 25 C 0.366 -1.1339 0.0 0
M  V30 26 C 0.0 -2.5 0.0 0
M  V30 27 C 1.366 -2.866 0.0 0
M  V30 28 C 0.866 4.0 0.0 0
M  V30 29 C 0.0 2.5 0.0 0
M  V30 30 O -0.866 1.0 0.0 0
M  V30 31 O 1.732 4.5 0.0 0
M  V30 32 O 0.0 4.5 0.0 0
M  V30 33 O -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 4 5
M  V30 34 1 13 16
M  V30 35 1 24 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\RIH@HDFHjKODfkgo`P@cIDddhdeEehdhiEMXlBCONcjVjjjjjjjjZj`T`@ !BLU|Otn|YbunMCu~NkL^MLNOGcP}_ce~NkL]_t^OGPHzMCuKPkD]_tT@NcP|@ChtOkhCoAmHpkD\lQ~MXP@y@C`

>  <Molecule Name>
BTM04902

>  <Molecule Name 2>
BTM04902

>  <InChI>
InChI=1S/C19H32N4O9S/c1-19(2,3)20-8-10(31-18-13(26)11(24)12(25)14(32-18)17(27)28)9-30-16-15(21-33-22-16)23-4-6-29-7-5-23/h10-14,18,20,24-26H,4-9H2,1-3H3,(H,27,28)/t10-,11?,12?,13?,14?,18?/m0/s1

>  <InChiKey>
SSFHKZQXIGKRHO-SYSDIAMWSA-N

>  <SMILES>
C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)OC2OC(C(O)=O)C(C(C2O)O)O)N3CCOCC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H32N4O9S

>  <Major_Isotope_Mass>
492.189

>  <ALogP>
-0.517

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04902

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLJRIMJGRPQVNF-JTQLQIEISA-N

>  <Precursor_SMILE>
C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)O)N2CCOCC2

>  <Precursor_InChI>
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

>  <Precursor_InChIKey>
BLJRIMJGRPQVNF-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
316.1569

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -1.5 0.0 0
M  V30 2 O 2.732 -1.5 0.0 0
M  V30 3 O 0.732 -1.4999 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 N 1.732 1.4999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 1.732 2.4999 0.0 0
M  V30 13 N 5.3006 -1.4945 0.0 0
M  V30 14 C 6.1096 -0.0932 0.0 0
M  V30 15 C 2.732 2.5 0.0 0
M  V30 16 C 1.732 3.4999 0.0 0
M  V30 17 C 0.732 2.4999 0.0 0
M  V30 18 S 6.2788 -1.7024 0.0 0
M  V30 19 N 6.7788 -0.8364 0.0 0
M  V30 20 N 6.3176 0.8848 0.0 0
M  V30 21 C 7.2686 1.1939 0.0 0
M  V30 22 C 5.5744 1.554 0.0 0
M  V30 23 C 7.4765 2.172 0.0 0
M  V30 24 C 5.7823 2.5321 0.0 0
M  V30 25 O 6.7334 2.8411 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 18 19
M  V30 26 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikHq@IFSfBLDDL@QDHrRPzIIJJQJ^IJJ^cVjjijijjjED@ !BnY|?kmAMtPBNO}AMIqLXKH}RtDtgDrZ_bOrOTlRkH~\@LXQKc`CPTb\lc`BN@B\l

>  <Molecule Name>
BTM04903

>  <Molecule Name 2>
BTM04903

>  <InChI>
InChI=1S/C13H24N4O6S2/c1-13(2,3)14-8-10(23-25(18,19)20)9-22-12-11(15-24-16-12)17-4-6-21-7-5-17/h10,14H,4-9H2,1-3H3,(H,18,19,20)/t10-/m0/s1

>  <InChiKey>
KUPNWFAWGWRBKV-JTQLQIEISA-N

>  <SMILES>
C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)OS(O)(=O)=O)N2CCOCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H24N4O6S2

>  <Major_Isotope_Mass>
396.113726

>  <ALogP>
1.0789

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04903

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLJRIMJGRPQVNF-JTQLQIEISA-N

>  <Precursor_SMILE>
C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)O)N2CCOCC2

>  <Precursor_InChI>
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

>  <Precursor_InChIKey>
BLJRIMJGRPQVNF-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
316.1569

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 O -3.8971 -2.9999 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -6.4951 -4.4999 0.0 0
M  V30 22 C -9.0932 -2.9999 0.0 0
M  V30 23 C -7.7942 -5.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 25 C -10.3923 -2.2499 0.0 0
M  V30 26 C -10.3923 -5.2499 0.0 0
M  V30 27 C -11.6913 -2.9999 0.0 0
M  V30 28 C -10.3923 -0.7499 0.0 0
M  V30 29 C -11.6913 -4.4999 0.0 0
M  V30 30 C -10.3923 -6.7499 0.0 0
M  V30 31 C -12.9903 -5.2499 0.0 0
M  V30 32 C -11.6913 -7.4999 0.0 0
M  V30 33 C -12.9903 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 2 19 20
M  V30 35 1 23 24
M  V30 36 2 27 29
M  V30 37 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@DBNIMKHlbfbTTrVfTVRTrbaRDTRrZzVN~AZjjjjZ`@B@B@@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BRGu~PD`}ROqH@da}RCuH?Gy_RGuHOY^}_e}H?D`}RGuH@`

>  <Molecule Name>
BTM04904

>  <Molecule Name 2>
BTM04904

>  <InChI>
InChI=1S/C25H24O8/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(19(16)26)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h2-10,17,19-23,25-29H,1H3,(H,30,31)

>  <InChiKey>
UYTGIQYDIVPWRR-UHFFFAOYSA-N

>  <SMILES>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)OC5OC(C(O)=O)C(C(C5O)O)O)C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24O8

>  <Major_Isotope_Mass>
452.147118

>  <ALogP>
1.6231

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04904

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)O)C13

>  <Precursor_InChI>
InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3

>  <Precursor_InChIKey>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 O -3.8971 -2.9999 0.0 0
M  V30 20 C -6.4951 -2.9999 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 C -9.0932 1.5 0.0 0
M  V30 25 C -10.3923 -0.7499 0.0 0
M  V30 26 C -10.3923 2.25 0.0 0
M  V30 27 C -11.6913 0.0 0.0 0
M  V30 28 C -10.3923 -2.2499 0.0 0
M  V30 29 C -11.6913 1.5 0.0 0
M  V30 30 C -10.3923 3.75 0.0 0
M  V30 31 C -12.9903 2.25 0.0 0
M  V30 32 C -11.6913 4.5 0.0 0
M  V30 33 C -12.9903 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 2 20 22
M  V30 35 1 23 24
M  V30 36 2 27 29
M  V30 37 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@DBNIMKDlbfbTTrVfbbbLJbaRDTrjZzVN~AZjjjjBb@B@BP@@@ !B_`CW?Ha|bKu~`OC|upJH_Hb}_hC~@Gx?bOrHo]^}_c~H@m_|_c~H_]]}bKvH?Gx?bGvHo]]}_c~H?Hb}bGvH@`

>  <Molecule Name>
BTM04905

>  <Molecule Name 2>
BTM04905

>  <InChI>
InChI=1S/C25H24O8/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(26)22(16)32-25-21(29)19(27)20(28)23(33-25)24(30)31/h2-10,17,19-23,25-29H,1H3,(H,30,31)

>  <InChiKey>
DDFMOEUKYXAGNL-UHFFFAOYSA-N

>  <SMILES>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4OC5OC(C(O)=O)C(C(C5O)O)O)O)C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24O8

>  <Major_Isotope_Mass>
452.147118

>  <ALogP>
1.6231

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04905

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)O)C13

>  <Precursor_InChI>
InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3

>  <Precursor_InChIKey>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.5 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.5 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 3.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 O 1.299 -3.0 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 C -2.598 -5.25 0.0 0
M  V30 16 C -3.8971 -4.4999 0.0 0
M  V30 17 C -5.1961 -2.2499 0.0 0
M  V30 18 C -5.1961 -5.2499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -5.1961 -0.7499 0.0 0
M  V30 21 C -6.4951 -4.4999 0.0 0
M  V30 22 C -5.1961 -6.75 0.0 0
M  V30 23 C -7.7942 -5.2499 0.0 0
M  V30 24 C -6.4951 -7.4999 0.0 0
M  V30 25 C -7.7942 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 2 11 12
M  V30 26 1 15 16
M  V30 27 2 19 21
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
figAR@HHpRP@cIICheEdeLhhTeZ]yI^cVjfh@@`@@@@@ !B]Oos^xc|u?rH_Wx?bOrH_Wx@bKvH?H`BbGvHoXc|_c~H_Xb}uwu~Oxc|bKvH_Xc|

>  <Molecule Name>
BTM04906

>  <Molecule Name 2>
BTM04906

>  <InChI>
InChI=1S/C19H16O5S/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(19(16)20)24-25(21,22)23/h2-10,17,19-20H,1H3,(H,21,22,23)

>  <InChiKey>
PAQZGKJEMWMVSK-UHFFFAOYSA-N

>  <SMILES>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)OS(O)(=O)=O)C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16O5S

>  <Major_Isotope_Mass>
356.071845

>  <ALogP>
3.219

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04906

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)O)C13

>  <Precursor_InChI>
InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3

>  <Precursor_InChIKey>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -2.598 2.25 0.0 0
M  V30 16 C -3.8971 1.5 0.0 0
M  V30 17 C -5.1961 -0.7499 0.0 0
M  V30 18 C -5.1961 2.25 0.0 0
M  V30 19 C -6.4951 0.0 0.0 0
M  V30 20 C -5.1961 -2.2499 0.0 0
M  V30 21 C -6.4951 1.5 0.0 0
M  V30 22 C -5.1961 3.75 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 C -6.4951 4.5 0.0 0
M  V30 25 C -7.7942 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 2 12 14
M  V30 26 1 15 16
M  V30 27 2 19 21
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
figAR@HHpQP@cIIChhhhcBhhTmV]yI^cVj`h`@`@P@@@ !BeR}_Eha}_`A~Oxb}u{u~Ox`Bu?q~Oxa}uwvHoXc|_c~H_Xb}uwu~Oxc|bKvH_X`B

>  <Molecule Name>
BTM04907

>  <Molecule Name 2>
BTM04907

>  <InChI>
InChI=1S/C19H16O5S/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)24-25(21,22)23/h2-10,17,19-20H,1H3,(H,21,22,23)

>  <InChiKey>
HXBBKGFKGWHEFC-UHFFFAOYSA-N

>  <SMILES>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4OS(O)(=O)=O)O)C13

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16O5S

>  <Major_Isotope_Mass>
356.071845

>  <ALogP>
3.219

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04907

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC2=CC=CC=C2C=3C=CC4=C(C=CC(C4O)O)C13

>  <Precursor_InChI>
InChI=1S/C19H16O2/c1-11-10-12-4-2-3-5-13(12)14-6-7-16-15(18(11)14)8-9-17(20)19(16)21/h2-10,17,19-21H,1H3

>  <Precursor_InChIKey>
ZUQHOPBWKPIZSS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -5.1961 0.5 0.0 0
M  V30 20 C -5.1961 -0.4999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -4.3301 -2.9999 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -5.1961 -3.4999 0.0 0
M  V30 25 C -6.0621 -2.9999 0.0 0
M  V30 26 C -6.9282 -1.4999 0.0 0
M  V30 27 C -5.1961 -4.4999 0.0 0
M  V30 28 C -6.9282 -3.4999 0.0 0
M  V30 29 C -7.7942 -1.9999 0.0 0
M  V30 30 C -6.0621 -4.9999 0.0 0
M  V30 31 C -7.7942 -2.9999 0.0 0
M  V30 32 C -6.9282 -4.4999 0.0 0
M  V30 33 C -8.6602 -3.4999 0.0 0
M  V30 34 C -7.7942 -4.9999 0.0 0
M  V30 35 C -8.6602 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 2 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 9 11
M  V30 36 1 19 20
M  V30 37 1 20 21
M  V30 38 1 24 25
M  V30 39 2 29 31
M  V30 40 1 30 32
M  V30 41 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elYPI@@@DBNIMK@dlbfbTTrVfbfaRbRRaRDTRrrJzFN^n~aQZjjjjj`@@@@J`@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@_c|w_Gx@Mwq~@C^}Mwpw_C^}_`@woS]|Mwpw_Gx@M{tw_C]|M{t

>  <Molecule Name>
BTM04908

>  <Molecule Name 2>
BTM04908

>  <InChI>
InChI=1S/C26H22O9/c27-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)21-24(33-21)22(17)34-26-20(30)18(28)19(29)23(35-26)25(31)32/h1-8,17-24,26-30H,(H,31,32)

>  <InChiKey>
WGGLXZXJNJMDBG-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)OC7OC(C(O)=O)C(C(C7O)O)O)O6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H22O9

>  <Major_Isotope_Mass>
478.126382

>  <ALogP>
0.7126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04908

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 O -3.8971 -2.9999 0.0 0
M  V30 20 C -6.4951 -2.9999 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 O -7.7942 -3.7499 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -10.3923 -0.7499 0.0 0
M  V30 27 C -7.7942 3.75 0.0 0
M  V30 28 C -10.3923 2.25 0.0 0
M  V30 29 C -11.6913 0.0 0.0 0
M  V30 30 C -9.0932 4.5 0.0 0
M  V30 31 C -11.6913 1.5 0.0 0
M  V30 32 C -10.3923 3.75 0.0 0
M  V30 33 C -12.9903 2.25 0.0 0
M  V30 34 C -11.6913 4.5 0.0 0
M  V30 35 C -12.9903 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 2 33 35
M  V30 35 1 9 11
M  V30 36 1 20 22
M  V30 37 1 22 24
M  V30 38 1 23 25
M  V30 39 2 29 31
M  V30 40 1 30 32
M  V30 41 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elYPI@@@DBNIMKDnlbfbTTrVfbbbrfrRaRDTrjjzZFN^n~aQZjjjjBbH@@@J`@@@ !B_c~Ho]]}upI~w{]}bKwW?]\B_m~~Owx@uwwW@h`B_`CWoXa}_`CW@h`BupI~@M^}_`CWo]\BupKW@gx@u{wW@m\Bu{t

>  <Molecule Name>
BTM04909

>  <Molecule Name 2>
BTM04909

>  <InChI>
InChI=1S/C26H22O9/c27-17-18(28)24(25(31)32)35-26(19(17)29)34-21-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)22-23(33-22)20(21)30/h1-8,17-24,26-30H,(H,31,32)

>  <InChiKey>
CZIMDZLEGMOBLK-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)OC7OC(C(O)=O)C(C(C7O)O)O)O)O6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H22O9

>  <Major_Isotope_Mass>
478.126382

>  <ALogP>
0.7126

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04909

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.4999 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.4999 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 2.9999 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 O 1.299 -3.0 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 O -2.598 0.75 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -1.299 -4.4999 0.0 0
M  V30 15 C -3.8971 -2.9999 0.0 0
M  V30 16 C -2.598 -5.2499 0.0 0
M  V30 17 C -3.8971 -4.4999 0.0 0
M  V30 18 C -5.1961 -2.2499 0.0 0
M  V30 19 C -2.598 -6.7499 0.0 0
M  V30 20 C -5.1961 -5.2499 0.0 0
M  V30 21 C -6.4951 -2.9999 0.0 0
M  V30 22 C -3.8971 -7.4999 0.0 0
M  V30 23 C -6.4951 -4.4999 0.0 0
M  V30 24 C -5.1961 -6.7499 0.0 0
M  V30 25 C -7.7942 -5.2499 0.0 0
M  V30 26 C -6.4951 -7.4999 0.0 0
M  V30 27 C -7.7942 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 11 12
M  V30 28 1 12 13
M  V30 29 1 16 17
M  V30 30 2 21 23
M  V30 31 1 22 24
M  V30 32 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em`PFH@HDLBAE@@cIIChhihThddhTeMMCO@bfjnieejjj@@@@@h@@@@ !B|wbt^M^}bGwW?M^}_`A~O}\B_`CW?Gx@u{wW@m_|u{u~@M^}upKW?M_|_`CWo]_|upKWoP

>  <Molecule Name>
BTM04910

>  <Molecule Name 2>
BTM04910

>  <InChI>
InChI=1S/C20H14O6S/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18-20(25-18)19(17)26-27(22,23)24/h1-8,17-21H,(H,22,23,24)

>  <InChiKey>
SFMTWFOGEMMRQE-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)OS(O)(=O)=O)O6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O6S

>  <Major_Isotope_Mass>
382.051109

>  <ALogP>
2.3085

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04910

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.5 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.5 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 3.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 1.4999 0.0 0
M  V30 11 O 1.299 -2.9999 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C -2.598 2.25 0.0 0
M  V30 16 O -2.598 -3.7499 0.0 0
M  V30 17 C -3.8971 1.5 0.0 0
M  V30 18 C -5.1961 -0.7499 0.0 0
M  V30 19 C -2.598 3.75 0.0 0
M  V30 20 C -5.1961 2.25 0.0 0
M  V30 21 C -6.4951 0.0 0.0 0
M  V30 22 C -3.8971 4.5 0.0 0
M  V30 23 C -6.4951 1.5 0.0 0
M  V30 24 C -5.1961 3.75 0.0 0
M  V30 25 C -7.7942 2.25 0.0 0
M  V30 26 C -6.4951 4.5 0.0 0
M  V30 27 C -7.7942 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 12 14
M  V30 28 1 14 16
M  V30 29 1 15 17
M  V30 30 2 21 23
M  V30 31 1 22 24
M  V30 32 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em`PFH@HDLBEO@@cIIChhhhlildhTmKKOG@bfjnieejhJH`@@@h@@@@ !BraA@J]\B_c}~@M_|bOq~@M^}bGu~@M_|bOsW@gx@u{u~@M^}upKW?M\B_`CWo]\BupKWoP

>  <Molecule Name>
BTM04911

>  <Molecule Name 2>
BTM04911

>  <InChI>
InChI=1S/C20H14O6S/c21-17-18(26-27(22,23)24)13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(17)25-19/h1-8,17-21H,(H,22,23,24)

>  <InChiKey>
NLJRPESRYNDOOC-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)OS(O)(=O)=O)O)O6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O6S

>  <Major_Isotope_Mass>
382.051109

>  <ALogP>
2.3085

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04911

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.2499 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 O 7.7942 3.75 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.7499 0.0 0
M  V30 15 O 7.7942 6.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 C 12.9903 8.2499 0.0 0
M  V30 20 C 14.2894 5.9999 0.0 0
M  V30 21 C 10.3923 8.2499 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 14.2894 8.9999 0.0 0
M  V30 26 C 11.6913 8.9999 0.0 0
M  V30 27 C 15.5884 6.7499 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 15.5884 8.2499 0.0 0
M  V30 31 C 14.2894 10.4999 0.0 0
M  V30 32 C 11.6913 10.4999 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 C 16.8874 8.9999 0.0 0
M  V30 37 C 12.9903 11.2499 0.0 0
M  V30 38 C 15.5884 11.2499 0.0 0
M  V30 39 N 2.598 -2.25 0.0 0
M  V30 40 C 1.299 0.0 0.0 0
M  V30 41 C 16.8874 10.4999 0.0 0
M  V30 42 O 1.299 1.5 0.0 0
M  V30 43 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 14 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 2 31 38
M  V30 38 1 33 39
M  V30 39 1 33 40
M  V30 40 2 36 41
M  V30 41 2 40 42
M  V30 42 1 40 43
M  V30 43 1 10 14
M  V30 44 2 21 26
M  V30 45 2 27 30
M  V30 46 2 32 37
M  V30 47 1 38 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_\IH@EHfVAG@jhTYUP@cIEDhhiidhhmLhbeEeDih[IKBiekobZQZjjjBf@Z@hBXBah@@@@ !Bu{u~@Gx?u?rH@hb}mpM~@M]}bKu~@Gx?u?qW?H`Bb@KW@m]}bKwW_Wx@bKwWoWx?u?q~Ox`BupJHo]]}uwvHoWx@u{u~O}\B_c}~Ox`Buwu~@Hb}

>  <Molecule Name>
BTM04912

>  <Molecule Name 2>
BTM04912

>  <InChI>
InChI=1S/C30H31N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-26(38)24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)27(28)39/h1-7,10,18-19,25-28,37-39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)

>  <InChiKey>
KUXINOALDJLGMU-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C(C(C(C(C5=CC2=CC=C3C=CC4)O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H31N3O9S

>  <Major_Isotope_Mass>
609.178101

>  <ALogP>
-0.615

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04912

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 8.6602 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 C 8.6602 1.4999 0.0 0
M  V30 15 C 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 O 5.1961 4.5 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 O 6.9282 -1.5 0.0 0
M  V30 20 N 6.0621 0.0 0.0 0
M  V30 21 C 10.3923 2.4999 0.0 0
M  V30 22 C 9.5262 3.9999 0.0 0
M  V30 23 C 9.5262 0.9999 0.0 0
M  V30 24 O 6.9282 5.4999 0.0 0
M  V30 25 O 7.7942 -2.0 0.0 0
M  V30 26 C 9.5262 -2.0 0.0 0
M  V30 27 C 5.1961 -0.4999 0.0 0
M  V30 28 C 10.3923 1.4999 0.0 0
M  V30 29 C 11.2583 2.9999 0.0 0
M  V30 30 C 10.3923 4.4999 0.0 0
M  V30 31 C 9.5262 -3.0 0.0 0
M  V30 32 C 4.3301 0.0 0.0 0
M  V30 33 C 11.2583 0.9999 0.0 0
M  V30 34 C 11.2583 3.9999 0.0 0
M  V30 35 C 12.1243 2.4999 0.0 0
M  V30 36 C 10.3923 -3.5 0.0 0
M  V30 37 O 3.4641 -0.4999 0.0 0
M  V30 38 O 4.3301 1.0 0.0 0
M  V30 39 C 12.1243 1.4999 0.0 0
M  V30 40 N 11.2583 -3.0 0.0 0
M  V30 41 C 10.3923 -4.5 0.0 0
M  V30 42 O 9.5262 -5.0 0.0 0
M  V30 43 O 11.2583 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 10 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23
M  V30 23 1 16 24
M  V30 24 2 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 21 29
M  V30 29 1 22 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 2 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 36 40
M  V30 40 1 36 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 1 10 16
M  V30 44 2 15 22
M  V30 45 2 23 28
M  V30 46 2 30 34
M  V30 47 1 35 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_\IH@ELnQ@dnabZYUP@cIEDhhhhidhhmieETeLhcGIOGJfmkhTVZjBj@jXBZ@hBXih@@@@ !B?c~H@o]}bGv~@M_|_c~H?Gx?bOqW?M]}_`CW_[A}bGuH_]^}o`CW?Gx?u?r~O?x?bOrH?Gx@uwwW_Ta}o`CW@gx?u?rH?E_|bOsW_[x@RGw~Oxc|

>  <Molecule Name>
BTM04913

>  <Molecule Name 2>
BTM04913

>  <InChI>
InChI=1S/C30H31N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,25-28,37-39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)

>  <InChiKey>
GOZQMUTXPQNCCQ-UHFFFAOYSA-N

>  <SMILES>
C12=C3C=4C=CC1=C5C(C(C(C(C5=CC2=CC=C3C=CC4)O)O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H31N3O9S

>  <Major_Isotope_Mass>
609.178101

>  <ALogP>
-0.615

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04913

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C3C=4C=CC1=C5C6C(C(C(C5=CC2=CC=C3C=CC4)O)O)O6

>  <Precursor_InChI>
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H

>  <Precursor_InChIKey>
DQEPMTIXHXSFOR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
302.0942

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 -6.75 0.0 0
M  V30 2 C 12.9903 -5.25 0.0 0
M  V30 3 O 14.2894 -4.5 0.0 0
M  V30 4 C 11.6913 -4.5 0.0 0
M  V30 5 O 11.6913 -3.0 0.0 0
M  V30 6 C 10.3923 -5.25 0.0 0
M  V30 7 C 10.3923 -2.25 0.0 0
M  V30 8 O 10.3923 -6.75 0.0 0
M  V30 9 C 9.0932 -4.5 0.0 0
M  V30 10 O 10.3923 -0.75 0.0 0
M  V30 11 C 9.0932 -3.0 0.0 0
M  V30 12 O 7.7942 -5.25 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 O 7.7942 -2.25 0.0 0
M  V30 15 C 9.0932 1.5 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 7.7942 2.25 0.0 0
M  V30 18 C 10.3923 2.25 0.0 0 CFG=2
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 7.7942 3.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 11.6913 1.5 0.0 0
M  V30 23 C 10.3923 3.75 0.0 0 CFG=2
M  V30 24 C 5.1961 -0.75 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 C 12.9903 2.25 0.0 0
M  V30 27 C 11.6913 4.5 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 9.8432 5.799 0.0 0
M  V30 30 C 8.3432 5.799 0.0 0
M  V30 31 C 12.9903 3.75 0.0 0
M  V30 32 C 14.2894 1.5 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 18 15
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 23 18
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 23 27 CFG=3
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 11
M  V30 36 1 19 21
M  V30 37 1 23 25
M  V30 38 1 27 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 18 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elVPA@@@DBNIMKLlbfbTTrVfbTTRrRbfZDTRJZFV^Zjjj`HbjZjjhiBIMH@ !B?`@w?Ha|BKw~`OA|MpJH_Hb}?hC~@Gx?bGrHoU^}_k}H?Gz?RCwWO_z@bKwWoX`BbOrH?M_|PA[Jkpb}_`CWo]_|u{t

>  <Molecule Name>
BTM04914

>  <Molecule Name 2>
BTM04914

>  <InChI>
InChI=1S/C27H38O8/c1-5-6-7-8-15-12-18(33-26-23(30)21(28)22(29)24(34-26)25(31)32)20-16-11-14(2)9-10-17(16)27(3,4)35-19(20)13-15/h11-13,16-17,21-24,26,28-30H,5-10H2,1-4H3,(H,31,32)/t16-,17-,21?,22?,23?,24?,26?/m1/s1

>  <InChiKey>
HYXHXMKHBHOENC-UBNPRPTCSA-N

>  <SMILES>
C1=2[C@H]3[C@H](C(OC1=CC(=CC2OC4OC(C(O)C(O)C4O)C(O)=O)CCCCC)(C)C)CCC(=C3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38O8

>  <Major_Isotope_Mass>
490.256668

>  <ALogP>
0.0965

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04914

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYQFCXCEBYINGO-IAGOWNOFSA-N

>  <Precursor_SMILE>
C1=2[C@H]3[C@H](C(OC1=CC(=CC2O)CCCCC)(C)C)CCC(=C3)C

>  <Precursor_InChI>
InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1

>  <Precursor_InChIKey>
CYQFCXCEBYINGO-IAGOWNOFSA-N

>  <Precursor_Major_Isotope_Mass>
314.2245

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 8.3259 0.0 0
M  V30 2 C 0.0 6.8121 0.0 0
M  V30 3 O -1.3109 6.0552 0.0 0
M  V30 4 C 1.3109 6.0552 0.0 0
M  V30 5 O 1.3109 4.5414 0.0 0
M  V30 6 C 2.6219 6.8121 0.0 0
M  V30 7 C 2.6219 3.7845 0.0 0
M  V30 8 O 2.6219 8.3259 0.0 0
M  V30 9 C 3.9329 6.0552 0.0 0
M  V30 10 O 2.6219 2.2707 0.0 0
M  V30 11 C 3.9329 4.5414 0.0 0
M  V30 12 O 5.2439 6.8121 0.0 0
M  V30 13 C 3.9329 1.5138 0.0 0 CFG=1
M  V30 14 O 5.2439 3.7845 0.0 0
M  V30 15 C 2.6219 0.7569 0.0 0
M  V30 16 C 3.9329 0.0 0.0 0 CFG=2
M  V30 17 C 5.2439 2.2707 0.0 0
M  V30 18 C 1.3109 1.5138 0.0 0
M  V30 19 C 2.3543 -0.4892 0.0 0
M  V30 20 C 5.2439 -0.7569 0.0 0
M  V30 21 C 2.7557 -0.8907 0.0 0
M  V30 22 C 6.5549 1.5138 0.0 0
M  V30 23 C 0.0 0.7569 0.0 0
M  V30 24 C 1.3109 -1.5138 0.0 0
M  V30 25 C 6.5549 0.0 0.0 0
M  V30 26 N 2.6219 -2.2707 0.0 0
M  V30 27 O -1.3109 1.5138 0.0 0
M  V30 28 C 0.0 -0.7569 0.0 0
M  V30 29 C 3.9329 -3.0276 0.0 0
M  V30 30 C 1.3109 -3.0276 0.0 0
M  V30 31 C -2.6219 0.7569 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 11 14
M  V30 14 1 13 15 CFG=1
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=3
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 9 11
M  V30 32 1 22 25
M  V30 33 1 24 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXA@@I`DBNIMKElbfbTTrVdtTRRVabDTjFzvZjjjj`jBhjhPLgb@@ !B?c?WoXa}bOs~wpa}MsvH?Xc|?m?~Owx@RGu@JThPWrft^Ljo\{a@EgNxPJg@JU|iRaBt^Bho\{a@EdBi

>  <Molecule Name>
BTM04915

>  <Molecule Name 2>
BTM04915

>  <InChI>
InChI=1S/C22H33NO8/c1-23(2)12-14-7-4-5-10-22(14,13-8-6-9-15(11-13)29-3)31-21-18(26)16(24)17(25)19(30-21)20(27)28/h6,8-9,11,14,16-19,21,24-26H,4-5,7,10,12H2,1-3H3,(H,27,28)/t14-,16?,17?,18?,19?,21?,22+/m1/s1

>  <InChiKey>
CCAXMZMXKGWCIF-MBPBYRKQSA-N

>  <SMILES>
[C@@]1([C@@H](CN(C)C)CCCC1)(C2=CC(OC)=CC=C2)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H33NO8

>  <Major_Isotope_Mass>
439.220617

>  <ALogP>
-0.7462

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04915

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

>  <Precursor_SMILE>
[C@@]1([C@@H](CN(C)C)CCCC1)(C2=CC(OC)=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

>  <Precursor_InChIKey>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

>  <Precursor_Major_Isotope_Mass>
263.1885

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 N 1.732 -0.5 0.0 0 CHG=1
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.8598 0.1319 0.0 0
M  V30 14 C 1.232 -1.366 0.0 0
M  V30 15 C 2.232 -1.366 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0 CFG=2
M  V30 18 C -0.866 0.0 0.0 0 CFG=1
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O -0.866 1.0 0.0 0
M  V30 21 C 0.0 0.5 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 0.0 1.4999 0.0 0
M  V30 25 C 0.8051 -0.2048 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 C 0.866 1.9999 0.0 0
M  V30 28 C 1.732 0.4999 0.0 0
M  V30 29 O 0.866 2.9999 0.0 0
M  V30 30 C 1.732 1.4999 0.0 0
M  V30 31 C 1.732 3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 17 13 CFG=1
M  V30 17 1 18 17
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 27 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 23 26
M  V30 33 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXA@HI@DBNMOLciIrJZIQSJQZqRKQYZXQQj[ZyjjjjjjjBBJa@IQP@ !B_`BH?M_|u{u~@M\Bb@KW@m^}_`A~@Gx?eQA_J]_|u{u~O}_|rb}@Em^}u{vt^|hPu?q@El@VmGoJDD@V

>  <Molecule Name>
BTM04916

>  <Molecule Name 2>
BTM04916

>  <InChI>
InChI=1S/C22H33NO8/c1-23(2,20-18(26)16(24)17(25)19(31-20)21(27)28)12-14-7-4-5-10-22(14,29)13-8-6-9-15(11-13)30-3/h6,8-9,11,14,16-20,24-26,29H,4-5,7,10,12H2,1-3H3/p+1/t14-,16?,17?,18?,19?,20?,22+/m1/s1

>  <InChiKey>
VLDOVQKBUUIFFH-NSNDPAONSA-O

>  <SMILES>
[C@@]1([C@@H](C[N+](C)(C)C2OC(C(O)=O)C(C(C2O)O)O)CCCC1)(C3=CC(OC)=CC=C3)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H34NO8

>  <Major_Isotope_Mass>
440.228442

>  <ALogP>
-2.5095

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04916

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

>  <Precursor_SMILE>
[C@@]1([C@@H](CN(C)C)CCCC1)(C2=CC(OC)=CC=C2)O

>  <Precursor_InChI>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1

>  <Precursor_InChIKey>
TVYLLZQTGLZFBW-ZBFHGGJFSA-N

>  <Precursor_Major_Isotope_Mass>
263.1885

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 N 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 C -1.299 -4.5 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 O -3.8971 0.0 0.0 0
M  V30 27 N 7.7942 2.25 0.0 0
M  V30 28 O 0.0 -5.25 0.0 0
M  V30 29 O -2.598 -5.25 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 31 C 9.0932 1.5 0.0 0
M  V30 32 O 9.0932 0.0 0.0 0
M  V30 33 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 15 21
M  V30 34 1 17 22
M  V30 35 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\RIH@LIEEhDMDimcko`@cIICEEEDddhmMLcEkGB`jlaej`B`BhJjZfB@@@ !BmGcs^Hb}u{u~Ox`B_c?W@ha}u{vH_Wx@u{wWoWx?_c~H?M_|b@KW?M^}bKvH_Wx@_`CWoWx?bOrH@m\B_`CWoP

>  <Molecule Name>
BTM04917

>  <Molecule Name 2>
BTM04917

>  <InChI>
InChI=1S/C19H23N4O9S/c1-9-7-8-20-19(21-9)23(17-15(27)13(25)14(26)16(32-17)18(28)29)33(30,31)12-5-3-11(4-6-12)22-10(2)24/h3-8,13-17,23,25-27H,1-2H3,(H,22,24)(H,28,29)

>  <InChiKey>
YLIHYOAITDUAOX-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)([NH](C=1N=C(C=CN1)C)C2OC(C(O)C(O)C2O)C(O)=O)C3=CC=C(NC(=O)C)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H23N4O9S

>  <Major_Isotope_Mass>
483.118574

>  <ALogP>
-1.4465

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04917

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHFJZKMLXDFUNB-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(NC=1N=C(C=CN1)C)C2=CC=C(NC(=O)C)C=C2

>  <Precursor_InChI>
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)

>  <Precursor_InChIKey>
PHFJZKMLXDFUNB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.0786

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 1.5 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -4.3301 -2.9999 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0 CFG=2
M  V30 24 C -5.1961 -3.4999 0.0 0
M  V30 25 C -6.0621 -2.9999 0.0 0 CFG=1
M  V30 26 C -6.9282 -1.4999 0.0 0
M  V30 27 C -6.9282 -3.4999 0.0 0 CFG=1
M  V30 28 C -7.7942 -1.9999 0.0 0
M  V30 29 C -7.7942 -2.9999 0.0 0 CFG=2
M  V30 30 C -7.1361 -4.4781 0.0 0
M  V30 31 C -8.5373 -3.6691 0.0 0 CFG=2
M  V30 32 C -8.7077 -2.5932 0.0 0
M  V30 33 C -8.1306 -4.5826 0.0 0
M  V30 34 O -9.5155 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 23 21
M  V30 23 1 22 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 27 25
M  V30 27 1 26 28
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 31 29
M  V30 31 1 29 32 CFG=3
M  V30 32 1 30 33
M  V30 33 1 31 34 CFG=3
M  V30 34 1 9 11
M  V30 35 1 19 21
M  V30 36 1 25 24 CFG=1
M  V30 37 1 28 29
M  V30 38 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 23 25 27 29 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPI@@@DBNIMK@hTfyYm^yUum[eDTRJzFvN^AZjjj``bjjjjbjaiCQZGIy@@ !BbGu~Ox`B_`AHoPa|?c|H@gx@RKuH_]\Bb@I~@M^}b@KW@m\BbKwWo]^}upKW?M^}_`CW@m_|_`BoYZ?jtX@SFJU`

>  <Molecule Name>
BTM04918

>  <Molecule Name 2>
BTM04918

>  <InChI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19?,20?,21?,22?,24?,25-/m0/s1

>  <InChiKey>
LLCPFVIBUZJITJ-RSEDQZHGSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)OC5OC(C(C(C5O)O)O)C(O)=O)OC)CC[C@@H]2O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34O9

>  <Major_Isotope_Mass>
478.220283

>  <ALogP>
-0.5772

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04918

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0158

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)O)OC)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

>  <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_Major_Isotope_Mass>
302.1881

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.4999 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 O 3.8971 0.0 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 6.4951 -3.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 O 3.8971 -4.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0 CFG=2
M  V30 14 O 1.299 -2.9999 0.0 0
M  V30 15 C -1.3703 -0.1398 0.0 0 CFG=2
M  V30 16 C -0.1567 -2.2417 0.0 0
M  V30 17 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 18 C -1.8338 1.2866 0.0 0
M  V30 19 C -0.2556 0.8638 0.0 0
M  V30 20 C -1.624 -2.5536 0.0 0
M  V30 21 C -3.8412 -0.9427 0.0 0 CFG=1
M  V30 22 C -3.301 1.5985 0.0 0
M  V30 23 C -4.3047 0.4838 0.0 0 CFG=2
M  V30 24 C -4.8449 -2.0574 0.0 0
M  V30 25 C -5.7719 0.7957 0.0 0
M  V30 26 C -6.3121 -1.7455 0.0 0
M  V30 27 C -6.7756 -0.319 0.0 0
M  V30 28 C -6.2355 2.2222 0.0 0
M  V30 29 C -8.2428 -0.0071 0.0 0
M  V30 30 C -7.7027 2.5341 0.0 0
M  V30 31 C -8.7064 1.4194 0.0 0
M  V30 32 O -8.1662 3.9607 0.0 0
M  V30 33 O -10.1736 1.7313 0.0 0
M  V30 34 C -9.6334 4.2726 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 17 15
M  V30 17 1 15 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 17 20 CFG=1
M  V30 36 1 23 22 CFG=1
M  V30 37 1 26 27
M  V30 38 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 17 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPI@@@DBNIMKO`\bfbTTrVfdRQfRfRRPb`VUSTrussUUUUUUUT@EUTTFIqAPjMH@ !BiZA_IiPDPAfeXNSxWrZT~DBYiVAehNkoeOa`iYLg_k|H?MD@sJ\HoPb}BOq~opb}BKu~opc|BKtHoPc|BGpH_Pb}

>  <Molecule Name>
BTM04919

>  <Molecule Name 2>
BTM04919

>  <InChI>
InChI=1S/C25H34O9/c1-25-8-7-12-13(4-3-11-9-16(26)17(32-2)10-14(11)12)15(25)5-6-18(25)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,18-,19?,20?,21?,22?,24?,25-/m0/s1

>  <InChiKey>
UWPOIECNSLLZPQ-RSEDQZHGSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)O)OC)CC[C@@H]2OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34O9

>  <Major_Isotope_Mass>
478.220283

>  <ALogP>
-0.4197

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04919

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)O)OC)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

>  <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_Major_Isotope_Mass>
302.1881

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.5 0.0 0
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -0.866 -2.9999 0.0 0
M  V30 15 C -2.598 -1.9999 0.0 0 CFG=2
M  V30 16 C -1.732 -3.4999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 18 C -3.4641 -1.4999 0.0 0
M  V30 19 C -3.4641 -3.4999 0.0 0 CFG=1
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0 CFG=2
M  V30 22 C -3.672 -4.4781 0.0 0
M  V30 23 C -5.0732 -3.6691 0.0 0 CFG=2
M  V30 24 C -5.2436 -2.5932 0.0 0
M  V30 25 C -4.6665 -4.5826 0.0 0
M  V30 26 O -6.0514 -3.4612 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 14 16
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 18 20
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 23 21
M  V30 23 1 21 24 CFG=3
M  V30 24 1 22 25
M  V30 25 1 23 26 CFG=3
M  V30 26 1 11 13
M  V30 27 1 17 16 CFG=1
M  V30 28 1 20 21
M  V30 29 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 19 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
few@r@HHpPTpAFRRGQQIKISISQIQoArUhujBBJjjjhjhyAbXUMP@ !B|wbt^M^}bGwW?Gx@u{vH?M_|upJHo]^}u{wW@m_|u{u~@M_|u?q~@J}ek~kQ`ALXiV@

>  <Molecule Name>
BTM04920

>  <Molecule Name 2>
BTM04920

>  <InChI>
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1

>  <InChiKey>
HKVMUVAMCRTTDB-SSTWWWIQSA-N

>  <SMILES>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)OS(O)(=O)=O)OC)CC[C@@H]2O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26O6S

>  <Major_Isotope_Mass>
382.14501

>  <ALogP>
0.8322

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04920

>  <Aromatic OH-glucuronidation>
3-O-Sulfation of phenolic hydroxysteroid

>  <Reaction>
BTMR0512

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC(=C(C4)O)OC)CC[C@@H]2O)C

>  <Precursor_InChI>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

>  <Precursor_InChIKey>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

>  <Precursor_Major_Isotope_Mass>
302.1881

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 C 6.4951 -4.5 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 O 9.0932 -3.0 0.0 0
M  V30 16 C 5.1961 -5.25 0.0 0
M  V30 17 C 10.3923 -2.25 0.0 0
M  V30 18 O 11.6913 -3.0 0.0 0
M  V30 19 C 10.3923 -0.75 0.0 0
M  V30 20 C 12.9903 -2.25 0.0 0
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 14.2894 -3.0 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 O 11.6913 1.4999 0.0 0
M  V30 26 O 14.2894 -4.5 0.0 0
M  V30 27 O 15.5884 -2.25 0.0 0
M  V30 28 O 14.2894 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 11 12
M  V30 29 2 14 16
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoaH@L@PzIQsWmIe[eg_efvUZmzoVj@@BJjjf``@@ !BBGpHoWx@_c|w_@b}M{u~Opa|_c|woPb}bKu~Oxa|M{u~_}_|u{w~@K_}_c?W@c_|BCwWo]^}

>  <Molecule Name>
BTM04921

>  <Molecule Name 2>
BTM04921

>  <InChI>
InChI=1S/C18H19NO9/c1-19-18(25)27-11-7-6-10(8-4-2-3-5-9(8)11)26-17-14(22)12(20)13(21)15(28-17)16(23)24/h2-7,12-15,17,20-22H,1H3,(H,19,25)(H,23,24)

>  <InChiKey>
IUAPXXXQMAEWEX-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC1)=CC=CC2)C(=O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19NO9

>  <Major_Isotope_Mass>
393.105981

>  <ALogP>
0.7908

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04921

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AXMHCYHGQSQUDN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=2C(C(O)=CC1)=CC=CC2)C(=O)NC

>  <Precursor_InChI>
InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-6-10(14)8-4-2-3-5-9(8)11/h2-7,14H,1H3,(H,13,15)

>  <Precursor_InChIKey>
AXMHCYHGQSQUDN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
217.0738

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.1629 7.5574 0.0 0
M  V30 2 C 7.8539 6.8017 0.0 0
M  V30 3 O 6.5449 7.5574 0.0 0
M  V30 4 C 7.8539 5.2902 0.0 0
M  V30 5 O 6.5449 4.5344 0.0 0
M  V30 6 C 9.1629 4.5344 0.0 0
M  V30 7 C 6.5449 3.0229 0.0 0
M  V30 8 O 10.4719 5.2902 0.0 0
M  V30 9 C 9.1629 3.0229 0.0 0
M  V30 10 O 5.2359 2.2672 0.0 0
M  V30 11 C 7.8539 2.2672 0.0 0
M  V30 12 O 10.4719 2.2672 0.0 0
M  V30 13 C 5.2359 0.7557 0.0 0
M  V30 14 O 7.8539 0.7557 0.0 0
M  V30 15 C 3.9269 0.0 0.0 0
M  V30 16 C 6.5449 0.0 0.0 0
M  V30 17 C 3.9269 -1.5114 0.0 0
M  V30 18 C 6.5449 -1.5114 0.0 0
M  V30 19 C 5.2626 -2.0801 0.0 0
M  V30 20 C 2.6179 -2.2672 0.0 0
M  V30 21 C 3.9269 -3.0229 0.0 0
M  V30 22 C 1.3089 -3.0229 0.0 0
M  V30 23 C 2.6179 -0.7557 0.0 0
M  V30 24 O 5.1825 -2.6413 0.0 0
M  V30 25 C 3.9269 -4.5344 0.0 0
M  V30 26 C 0.0 -2.2672 0.0 0
M  V30 27 C 1.3089 0.0 0.0 0
M  V30 28 C 2.6179 -5.2902 0.0 0
M  V30 29 N 0.0 -0.7557 0.0 0
M  V30 30 C -1.3089 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 29 30
M  V30 30 1 9 11
M  V30 31 1 18 19
M  V30 32 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`XA@@C`DBNIMKNlbfbTTrVfRadTRrHbdRRqsUUUT@ETuUQ@@@ !BUQA_EgQxPBfUdCRxWyYtnD@ieYAUDKQx]Ga@JYTPmGbt^ITPPBfUKwx@bGvt^u|ib@JH@iTobGvH@`

>  <Molecule Name>
BTM04922

>  <Molecule Name 2>
BTM04922

>  <InChI>
InChI=1S/C21H29NO8/c1-3-14(23)21(7-9-22(2)10-8-21)12-5-4-6-13(11-12)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h4-6,11,15-18,20,24-26H,3,7-10H2,1-2H3,(H,27,28)

>  <InChiKey>
DBYXYLOBEILJKX-UHFFFAOYSA-N

>  <SMILES>
O=C(C1(CCN(CC1)C)C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H29NO8

>  <Major_Isotope_Mass>
423.189317

>  <ALogP>
-0.1656

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04922

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1(CCN(CC1)C)C2=CC(O)=CC=C2)CC

>  <Precursor_InChI>
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

>  <Precursor_InChIKey>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.1572

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -0.9999 0.0 0
M  V30 2 O 5.5621 -0.1339 0.0 0
M  V30 3 O 6.5621 -1.866 0.0 0
M  V30 4 O 5.1961 -1.5 0.0 0
M  V30 5 O 6.9282 -0.5 0.0 0
M  V30 6 C 4.3301 -0.9999 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 -1.0 0.0 0
M  V30 10 C 3.4641 0.4999 0.0 0
M  V30 11 C 2.5813 -0.1381 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.4212 0.1767 0.0 0
M  V30 18 C 0.866 -2.9999 0.0 0
M  V30 19 C 2.598 -3.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 N 1.732 -3.4999 0.0 0
M  V30 22 C 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 10 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}aR@BpQ`g`AFRRGQIPrJIYFRdeVh@JijjH@@ !B_`A@ElhoWqY@J\ho]Oa@JT@imGcJKu|ibOq~OyTo|wbHoXb}Wre~Oxb}

>  <Molecule Name>
BTM04923

>  <Molecule Name 2>
BTM04923

>  <InChI>
InChI=1S/C15H21NO5S/c1-3-14(17)15(7-9-16(2)10-8-15)12-5-4-6-13(11-12)21-22(18,19)20/h4-6,11H,3,7-10H2,1-2H3,(H,18,19,20)

>  <InChiKey>
VXBQULGKHFXBBF-UHFFFAOYSA-N

>  <SMILES>
O=C(C1(CCN(CC1)C)C2=CC(OS(O)(=O)=O)=CC=C2)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO5S

>  <Major_Isotope_Mass>
327.114044

>  <ALogP>
1.2438

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04923

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(C1(CCN(CC1)C)C2=CC(O)=CC=C2)CC

>  <Precursor_InChI>
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

>  <Precursor_InChIKey>
ALFGKMXHOUSVAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.1572

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 C -6.0621 1.0 0.0 0
M  V30 23 C -6.0621 -1.9999 0.0 0
M  V30 24 C -7.7942 0.0 0.0 0
M  V30 25 C -6.9282 -1.4999 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -5.1961 1.5 0.0 0
M  V30 28 C -7.7942 1.0 0.0 0
M  V30 29 C -8.6602 -0.4999 0.0 0
M  V30 30 C -6.9282 2.5 0.0 0
M  V30 31 C -8.6602 1.5 0.0 0
M  V30 32 C -7.7942 3.0 0.0 0
M  V30 33 C -8.6602 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 1 23 25
M  V30 36 1 26 28
M  V30 37 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPN@@@DBNIMKDfyYm^unV[otQRKIhZ[[xEjjjj@@@@b@H@@@@ !B_`CW@hc|bKu~`OC|u?rH_Hb}_hC~@Gx?bOrHo]^}_c}~Oxa}uwu~Oxc|_c~Ho]^}bGu~@Hc|_c~H?Hb}RGuH?@

>  <Molecule Name>
BTM04924

>  <Molecule Name 2>
BTM04924

>  <InChI>
InChI=1S/C26H24O7/c1-12-16-5-3-4-6-17(16)13(2)20-18(12)10-8-14-7-9-15(11-19(14)20)32-26-23(29)21(27)22(28)24(33-26)25(30)31/h3-11,21-24,26-29H,1-2H3,(H,30,31)

>  <InChiKey>
YCPCBRDKKXYVBT-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2C=3C(=C(C=4C(C3C)=CC=CC4)C)C=CC2C=C1)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O7

>  <Major_Isotope_Mass>
448.152203

>  <ALogP>
3.5854

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04924

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SOUMNXRWBUATRC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2C=3C(=C(C=4C(C3C)=CC=CC4)C)C=CC2C=C1

>  <Precursor_InChI>
InChI=1S/C20H16O/c1-12-16-5-3-4-6-17(16)13(2)20-18(12)10-8-14-7-9-15(21)11-19(14)20/h3-11,21H,1-2H3

>  <Precursor_InChIKey>
SOUMNXRWBUATRC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1201

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.5999 -7.1916 0.0 0
M  V30 2 C -1.1327 -7.5035 0.0 0
M  V30 3 O -0.6692 -8.93 0.0 0
M  V30 4 C -0.129 -6.3887 0.0 0
M  V30 5 O 1.3381 -6.7006 0.0 0
M  V30 6 C -0.5925 -4.9621 0.0 0
M  V30 7 C 2.3418 -5.5859 0.0 0
M  V30 8 O -2.0598 -4.6503 0.0 0
M  V30 9 C 0.4111 -3.8474 0.0 0
M  V30 10 O 3.809 -5.8978 0.0 0
M  V30 11 C 1.8783 -4.1593 0.0 0
M  V30 12 O -0.0524 -2.4208 0.0 0
M  V30 13 C 4.8127 -4.783 0.0 0
M  V30 14 O 2.882 -3.0446 0.0 0
M  V30 15 C 4.3492 -3.3565 0.0 0
M  V30 16 C 6.2799 -5.0949 0.0 0
M  V30 17 C 5.3529 -2.2417 0.0 0
M  V30 18 C 7.2836 -3.9802 0.0 0
M  V30 19 C 6.8201 -2.5536 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 N 7.5701 -1.2546 0.0 0
M  V30 22 C 6.5664 -0.1398 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 N 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 18 19
M  V30 29 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQp@Bc@`gIZmdTtRbfRtrTraR`eQRVkUUUT@EMUQ@@@ !BsJ\@chuOOsDlI|wO@@zMss?QKB_LItuOcT|?t\pgST}MS|rg{vVSIwz?irqOSZ\lStvN@@

>  <Molecule Name>
BTM04925

>  <Molecule Name 2>
BTM04925

>  <InChI>
InChI=1S/C18H24N2O7/c1-20(2)6-5-9-8-19-12-4-3-10(7-11(9)12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h3-4,7-8,13-16,18-19,21-23H,5-6H2,1-2H3,(H,24,25)

>  <InChiKey>
WWCGYOHFQQBADT-UHFFFAOYSA-N

>  <SMILES>
N1C=C(C2=C1C=CC(=C2)OC3OC(C(O)C(O)C3O)C(O)=O)CCN(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24N2O7

>  <Major_Isotope_Mass>
380.158351

>  <ALogP>
0.3831

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04925

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C=C(C2=C1C=CC(=C2)O)CCN(C)C

>  <Precursor_InChI>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

>  <Precursor_InChIKey>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1262

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 O 6.4952 0.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 9.0932 -3.0 0.0 0
M  V30 9 C 6.4952 -3.0 0.0 0
M  V30 10 N 3.8971 0.0 0.0 0 CHG=1
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 O 6.4952 -4.5 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 4.6471 1.299 0.0 0
M  V30 15 C 3.1471 1.299 0.0 0
M  V30 16 O 3.8971 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C -1.3703 -0.1398 0.0 0
M  V30 20 C -0.1567 -2.2417 0.0 0
M  V30 21 C -2.374 -1.2546 0.0 0
M  V30 22 C -1.8338 1.2866 0.0 0
M  V30 23 N -1.624 -2.5536 0.0 0
M  V30 24 C -3.8412 -0.9427 0.0 0
M  V30 25 C -3.301 1.5985 0.0 0
M  V30 26 C -4.3047 0.4838 0.0 0
M  V30 27 O -3.7645 3.0251 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 21 23
M  V30 29 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwQpDIM@`gM^WJ\bfbTTrdVjbbRrDhkQsZjjjjjP`J`@@ !BV~n_voi_V~o@a_i_QJSzWuokpHW@aVbSstucJOi_t[}hdwy?hFh`I[lkSF\fw|Y_nrn{Jp

>  <Molecule Name>
BTM04926

>  <Molecule Name 2>
BTM04926

>  <InChI>
InChI=1S/C18H24N2O7/c1-20(2,17-15(24)13(22)14(23)16(27-17)18(25)26)6-5-9-8-19-12-4-3-10(21)7-11(9)12/h3-4,7-8,13-17,19,22-24H,5-6H2,1-2H3,(H-,21,25,26)/p+1

>  <InChiKey>
QIAMNVBKFQGUFL-UHFFFAOYSA-O

>  <SMILES>
N1C=C(C2=C1C=CC(=C2)O)CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H25N2O7

>  <Major_Isotope_Mass>
381.166176

>  <ALogP>
-1.2227

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04926

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1C=C(C2=C1C=CC(=C2)O)CCN(C)C

>  <Precursor_InChI>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

>  <Precursor_InChIKey>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
204.1262

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O 6.0621 -2.0 0.0 0
M  V30 21 O -2.598 1.0 0.0 0
M  V30 22 O -3.4641 -0.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 24 C 6.0621 -3.0 0.0 0
M  V30 25 C 6.9282 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 24 25
M  V30 25 1 12 16
M  V30 26 1 15 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fikPH@DX@Jr\ejwHhdhhdeEidhm]^]Ej`hJbjZh`@@ !B_c~Ho]^}bOsW?Hb}_`A~@M^}bOrH?M_|_c?W?Gx@_`CWo]^}b@JH@m\BupJHoX`B

>  <Molecule Name>
BTM04927

>  <Molecule Name 2>
BTM04927

>  <InChI>
InChI=1S/C15H20N2O8/c1-2-24-8-5-3-7(4-6-8)16-15(23)17-13-11(20)9(18)10(19)12(25-13)14(21)22/h3-6,9-13,18-20H,2H2,1H3,(H,21,22)(H2,16,17,23)

>  <InChiKey>
NXRTYUWUBFLGLO-UHFFFAOYSA-N

>  <SMILES>
C(NC1=CC=C(C=C1)OCC)(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O8

>  <Major_Isotope_Mass>
356.121966

>  <ALogP>
-0.5383

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04927

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGLIEWRLXDLBBF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(NC1=CC=C(C=C1)OCC)(=O)N

>  <Precursor_InChI>
InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

>  <Precursor_InChIKey>
GGLIEWRLXDLBBF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
180.0898

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 8.6602 3.4999 0.0 0
M  V30 8 O 5.1961 2.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 N 7.7942 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 8.6602 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 10.3923 -0.5 0.0 0
M  V30 21 O 9.5262 1.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 3 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficIr@FBMWfkYKtX@cIEDdhUEMdeEKJjzifjfi`@@ !BuwvH_Wx?upJH@gx?uwvH_Wx@b@JH?M_|_`BH_Wx@b@KW?Ha}uwu~@Gx?b@I~@Ha}

>  <Molecule Name>
BTM04928

>  <Molecule Name 2>
BTM04928

>  <InChI>
InChI=1S/C13H20N4O7S/c14-3-7(5-18)25-6-9(12(22)16-4-11(20)21)17-10(19)2-1-8(15)13(23)24/h7-9,18H,1-2,4-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

>  <InChiKey>
KHJCSXXQCAMXHU-UHFFFAOYSA-N

>  <SMILES>
C(C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20N4O7S

>  <Major_Isotope_Mass>
376.10527

>  <ALogP>
-3.2372

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04928

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RSHIVZARDAPEDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C1CO1)#N

>  <Precursor_InChI>
InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2

>  <Precursor_InChIKey>
RSHIVZARDAPEDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
69.02146

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 0.866 -2.9999 0.0 0
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 1.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 1.732 -3.4999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O 1.732 -4.5 0.0 0
M  V30 19 C 0.0 2.5 0.0 0
M  V30 20 C 2.598 -4.9999 0.0 0
M  V30 21 N 0.866 2.9999 0.0 0
M  V30 22 C -0.866 3.0 0.0 0
M  V30 23 O 2.598 -5.9999 0.0 0
M  V30 24 C 3.4641 -4.5 0.0 0
M  V30 25 C 0.866 3.9999 0.0 0
M  V30 26 C 1.732 2.4999 0.0 0
M  V30 27 C -0.866 4.0 0.0 0
M  V30 28 C 3.4641 -6.4999 0.0 0
M  V30 29 O 3.4641 -3.5 0.0 0
M  V30 30 C 4.3301 -5.0 0.0 0
M  V30 31 C 0.0 4.5 0.0 0
M  V30 32 C 3.4641 -7.4999 0.0 0
M  V30 33 C 4.3301 -5.9999 0.0 0
M  V30 34 O 5.1961 -4.5 0.0 0
M  V30 35 O 2.598 -8.0 0.0 0
M  V30 36 O 4.3301 -8.0 0.0 0
M  V30 37 O 5.1961 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 11 15
M  V30 38 1 14 16
M  V30 39 1 27 31
M  V30 40 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQTA@@DB`HfchT\R\bbTTRTRrvRbbbRbLvbT\l|V^nAZ`@B@jjjjjjZB`@@ !Boe~W_T`}oe}~Wz`BEsvHwZ`}\Cu~gu\B@U}p@b`}_dCHoU_|R@I~`E^}o`CHOY\BROqW?D`B_e~H?E^}_dCHOTb}U?qH?Dc|

>  <Molecule Name>
BTM04929

>  <Molecule Name 2>
BTM04929

>  <InChI>
InChI=1S/C27H34N2O8/c1-29-15-5-4-7-18(29)12-9-16-6-2-3-8-20(16)28-25(33)17-10-13-19(14-11-17)36-27-23(32)21(30)22(31)24(37-27)26(34)35/h2-3,6,8,10-11,13-14,18,21-24,27,30-32H,4-5,7,9,12,15H2,1H3,(H,28,33)(H,34,35)

>  <InChiKey>
LYCXHXUFCNVCOQ-UHFFFAOYSA-N

>  <SMILES>
CN1CCCCC1CCC2=CC=CC=C2NC(C3=CC=C(C=C3)OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H34N2O8

>  <Major_Isotope_Mass>
514.231516

>  <ALogP>
-0.5107

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04929

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMHJFCPHRGVEAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCCCC1CCC2=CC=CC=C2NC(C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)

>  <Precursor_InChIKey>
QMHJFCPHRGVEAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
338.1994

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 N 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C 0.0 1.5 0.0 0
M  V30 23 C 0.0 2.5 0.0 0 CFG=2
M  V30 24 N 0.866 2.9999 0.0 0
M  V30 25 C -0.866 3.0 0.0 0
M  V30 26 C 0.866 3.9999 0.0 0
M  V30 27 C 1.732 2.4999 0.0 0
M  V30 28 C -0.866 4.0 0.0 0
M  V30 29 C 0.0 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 23 22 CFG=1
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 10 11
M  V30 30 1 20 21
M  V30 31 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQR@K]`cAC@BLddNbRrfTTRQTTRdkI]gVh@IhBBjj`hMh@@ !B\{bt^M^}bGwW?O]}_`BW@o\B_`CW@ox@Uwv~Oy\}BMu~W}\B@S?HoWx@upI~@M^}u?rH?M_|u{t

>  <Molecule Name>
BTM04930

>  <Molecule Name 2>
BTM04930

>  <InChI>
InChI=1S/C21H26N2O5S/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(24)17-10-13-19(14-11-17)28-29(25,26)27/h2-3,6,8,10-11,13-14,18H,4-5,7,9,12,15H2,1H3,(H,22,24)(H,25,26,27)

>  <InChiKey>
OYINWFMTSLNVJR-UHFFFAOYSA-N

>  <SMILES>
CN1CCCCC1CCC2=CC=CC=C2NC(C3=CC=C(C=C3)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26N2O5S

>  <Major_Isotope_Mass>
418.156243

>  <ALogP>
0.8987

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04930

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QMHJFCPHRGVEAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCCCC1CCC2=CC=CC=C2NC(C3=CC=C(C=C3)O)=O

>  <Precursor_InChI>
InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)

>  <Precursor_InChIKey>
QMHJFCPHRGVEAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
338.1994

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 12.9903 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 C 13.8564 -0.5 0.0 0
M  V30 24 N 1.732 -1.5 0.0 0
M  V30 25 C 0.866 0.0 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkpr@JJ{HqZsV@HrQIQIQJYYIJIQrjjffjjZi`@@ !BupJH@m]}bGwW?Gx?bOsW_Xa}uwvH_Wx?upI~Ox`BuwwW_Xa}u?sW@gx?bOq~@M]}_c?W?@

>  <Molecule Name>
BTM04931

>  <Molecule Name 2>
BTM04931

>  <InChI>
InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-27-11-13(16(24)19-10-15(22)23)20-14(21)8-7-12(18)17(25)26/h12-13H,2-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
CKHDGVXSRMQISO-UHFFFAOYSA-N

>  <SMILES>
C(CCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N3O6S

>  <Major_Isotope_Mass>
405.193357

>  <ALogP>
-4.0432

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04931

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMHCYRULPLGEEZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCCI)CCC

>  <Precursor_InChI>
InChI=1S/C7H15I/c1-2-3-4-5-6-7-8/h2-7H2,1H3

>  <Precursor_InChIKey>
LMHCYRULPLGEEZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.0218

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -1.9999 0.0 0
M  V30 22 N -1.732 -1.4999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 1.5 0.0 0
M  V30 25 C -0.866 -2.9999 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 C -2.598 1.0 0.0 0
M  V30 28 C -3.4641 -0.4999 0.0 0
M  V30 29 C 0.0 -3.4999 0.0 0
M  V30 30 C -3.4641 1.5 0.0 0
M  V30 31 C -4.3301 0.0 0.0 0
M  V30 32 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 30 32
M  V30 32 1 9 11
M  V30 33 2 20 22
M  V30 34 2 24 27
M  V30 35 1 26 29
M  V30 36 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`RXN@@J`DBNIMKDfyYm_fYe^}qELjneicgofjjjj@@@@@B@@@@ !Buwu~O}\B_`AWoS]|oc|w@gx@U{uW_]\Bu?q~@M_|bOq~@M^}_`BHoXc|u?sW@hc|R@KW_Wx@RGwW?M\B_`@

>  <Molecule Name>
BTM04932

>  <Molecule Name 2>
BTM04932

>  <InChI>
InChI=1S/C24H21NO7/c26-19-20(27)22(23(29)30)32-24(21(19)28)31-11-16-14-7-3-4-8-17(14)25-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10,19-22,24,26-28H,11H2,(H,29,30)

>  <InChiKey>
VUKLMLWKYZLNGE-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=NC=3C1=CC=CC3)C=4C(C=C2)=CC=CC4)C5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H21NO7

>  <Major_Isotope_Mass>
435.131802

>  <ALogP>
2.0124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04932

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEDQVRLHVBZVLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=NC=3C1=CC=CC3)C=4C(C=C2)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C18H13NO/c20-11-16-14-7-3-4-8-17(14)19-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10,20H,11H2

>  <Precursor_InChIKey>
HEDQVRLHVBZVLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.0997

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 N -1.732 -1.4999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 C -3.4641 -0.4999 0.0 0
M  V30 21 C 0.0 -3.4999 0.0 0
M  V30 22 C -3.4641 1.5 0.0 0
M  V30 23 C -4.3301 0.0 0.0 0
M  V30 24 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 22 24
M  V30 24 2 12 14
M  V30 25 2 16 19
M  V30 26 1 18 21
M  V30 27 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa{`R@KPQ``@cIICeEEEDeilmjwdqJwjuP@@@@@@@@@ !BeR}_Egx@bKwW?Gx@upJH@gx@u{u~@Hb}bGsW_M\BbGqH@m]}_`AH_]]|u?q~@@

>  <Molecule Name>
BTM04933

>  <Molecule Name 2>
BTM04933

>  <InChI>
InChI=1S/C18H13NO4S/c20-24(21,22)23-11-16-14-7-3-4-8-17(14)19-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10H,11H2,(H,20,21,22)

>  <InChiKey>
DLZBFLKBLPOUNE-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=NC=3C1=CC=CC3)C=4C(C=C2)=CC=CC4)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H13NO4S

>  <Major_Isotope_Mass>
339.056529

>  <ALogP>
3.6083

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04933

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEDQVRLHVBZVLF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=NC=3C1=CC=CC3)C=4C(C=C2)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C18H13NO/c20-11-16-14-7-3-4-8-17(14)19-18-13-6-2-1-5-12(13)9-10-15(16)18/h1-10,20H,11H2

>  <Precursor_InChIKey>
HEDQVRLHVBZVLF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
259.0997

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 N 2.598 2.25 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 2.598 3.75 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 C -1.299 1.5 0.0 0
M  V30 9 C 3.8971 0.0 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 N 1.299 4.5 0.0 0
M  V30 12 C 3.8971 4.5 0.0 0
M  V30 13 C -1.299 4.5 0.0 0
M  V30 14 C -2.598 2.25 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 C -2.598 3.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 2.598 -2.25 0.0 0
M  V30 21 C 1.299 -3.0 0.0 0
M  V30 22 O 1.299 -4.5 0.0 0
M  V30 23 C 0.0 -2.25 0.0 0
M  V30 24 C 0.0 -5.25 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 26 C -1.299 -3.0 0.0 0
M  V30 27 C 0.0 -6.75 0.0 0
M  V30 28 C -1.299 -4.5 0.0 0
M  V30 29 O -2.598 -2.25 0.0 0
M  V30 30 O 1.299 -7.5 0.0 0
M  V30 31 O -1.299 -7.5 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 11
M  V30 33 1 14 18
M  V30 34 1 17 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TA@@DE@LjackgolbbbbbbRbNUTRbfTSBedPRTvsU@C@PEUUTuA@@@ !B_`@w_@a|M{u~@Gx@BKvW_Kx?BGpw_@a|BGsWw[x@mutHo_{_u{pwO_y?uwpwO[x@]{w~O}]|MwrHoS\}M{t

>  <Molecule Name>
BTM04934

>  <Molecule Name 2>
BTM04934

>  <InChI>
InChI=1S/C22H22N2O8/c1-11-23-14-8-4-3-7-13(14)20(28)24(11)15-9-5-2-6-12(15)10-31-22-18(27)16(25)17(26)19(32-22)21(29)30/h2-9,16-19,22,25-27H,10H2,1H3,(H,29,30)

>  <InChiKey>
WBHLKSPUFNHOSS-UHFFFAOYSA-N

>  <SMILES>
O=C1N(C=2C(=CC=CC2)COC3OC(C(O)=O)C(C(C3O)O)O)C(=NC=4C1=CC=CC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22N2O8

>  <Major_Isotope_Mass>
442.137616

>  <ALogP>
1.1116

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04934

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHBSPUXYKQNPJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N(C=2C(=CC=CC2)CO)C(=NC=3C1=CC=CC3)C

>  <Precursor_InChI>
InChI=1S/C16H14N2O2/c1-11-17-14-8-4-3-7-13(14)16(20)18(11)15-9-5-2-6-12(15)10-19/h2-9,19H,10H2,1H3

>  <Precursor_InChIKey>
VHBSPUXYKQNPJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1055

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 N -0.866 1.0 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C -1.732 1.5 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O 0.866 0.9999 0.0 0
M  V30 17 C 0.0 2.4999 0.0 0
M  V30 18 N -1.732 2.5 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 C -0.866 3.0 0.0 0
M  V30 21 C 0.866 2.9999 0.0 0
M  V30 22 C -0.866 4.0 0.0 0
M  V30 23 C 0.866 3.9999 0.0 0
M  V30 24 C 0.0 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 12 15
M  V30 25 1 18 20
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakQR@IQ`cAO@BLddNTTRbtTLJVgQrwjuPPTLp@D@@@ !B]Oos^x`BU?qH__x?rGuWOXc|oc?~Wxa}_`BwwWx?b@JH?M_|_`BH_Xc|bOrH_P

>  <Molecule Name>
BTM04935

>  <Molecule Name 2>
BTM04935

>  <InChI>
InChI=1S/C16H14N2O5S/c1-11-17-14-8-4-3-7-13(14)16(19)18(11)15-9-5-2-6-12(15)10-23-24(20,21)22/h2-9H,10H2,1H3,(H,20,21,22)

>  <InChiKey>
BSQVNNQMQWMLKH-UHFFFAOYSA-N

>  <SMILES>
O=C1N(C=2C(=CC=CC2)COS(O)(=O)=O)C(=NC=3C1=CC=CC3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H14N2O5S

>  <Major_Isotope_Mass>
346.062343

>  <ALogP>
2.7075

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04935

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VHBSPUXYKQNPJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N(C=2C(=CC=CC2)CO)C(=NC=3C1=CC=CC3)C

>  <Precursor_InChI>
InChI=1S/C16H14N2O2/c1-11-17-14-8-4-3-7-13(14)16(20)18(11)15-9-5-2-6-12(15)10-19/h2-9,19H,10H2,1H3

>  <Precursor_InChIKey>
VHBSPUXYKQNPJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1055

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -4.4999 0.0 0
M  V30 2 C 5.1961 -3.4999 0.0 0
M  V30 3 O 6.0621 -2.9999 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -3.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 O 3.4641 -4.5 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 11 C 2.598 -2.0 0.0 0
M  V30 12 O 1.732 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 3.4641 0.5 0.0 0
M  V30 16 O 1.732 -1.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 6.9282 -0.5 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0 CFG=2
M  V30 24 C 7.7942 0.0 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 C -0.866 -0.9999 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -0.866 0.0 0.0 0
M  V30 29 O 8.6602 -0.5 0.0 0
M  V30 30 C 7.7942 0.9999 0.0 0
M  V30 31 N -1.732 -1.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C 0.866 -1.9999 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 C -0.866 1.0 0.0 0
M  V30 36 C 9.5262 0.0 0.0 0
M  V30 37 O 8.6602 1.4999 0.0 0
M  V30 38 C -0.866 -2.9999 0.0 0
M  V30 39 C 0.866 -3.0 0.0 0
M  V30 40 C 8.6602 2.4999 0.0 0
M  V30 41 O -1.732 -3.4999 0.0 0
M  V30 42 C 0.0 -3.4999 0.0 0
M  V30 43 C -1.732 -4.4999 0.0 0
M  V30 44 O 0.0 -4.4999 0.0 0
M  V30 45 C 0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 23 20
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26 CFG=1
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 3 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 30 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 2 38 42
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 44 45
M  V30 45 1 9 11
M  V30 46 1 25 30
M  V30 47 1 39 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek_TE@HIG`DBNMOCbQ]YIrJZIQSJQYEJIIRJYQQKJjEXQPZyfUjjjjjjBBjLJhJJhHFd@@ !B_c~Ho]]}upI~O}]}bGwW_]_|_c}~OyTo_`A_Em]}WrgW?ITo_`A_J[Q{u?rUKyToWqZUKwx@Wrft^u|VWrft^}_|bOrUKyToeR~UKu|iWrft^?MxeR}_JP

>  <Molecule Name>
BTM04936

>  <Molecule Name 2>
BTM04936

>  <InChI>
InChI=1S/C33H46N2O10/c1-20(2)33(19-34,22-10-12-24(42-5)26(18-22)44-7)14-8-15-35(3,16-13-21-9-11-23(41-4)25(17-21)43-6)31-29(38)27(36)28(37)30(45-31)32(39)40/h9-12,17-18,20,27-31,36-38H,8,13-16H2,1-7H3/p+1/t27?,28?,29?,30?,31?,33-,35?/m1/s1

>  <InChiKey>
GVGZWUPEWMJEEA-OQHRESRMSA-O

>  <SMILES>
COC1=CC=C(C=C1OC)CC[N+](CCC[C@](C=2C=CC(=C(C2)OC)OC)(C(C)C)C#N)(C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H47N2O10

>  <Major_Isotope_Mass>
631.323071

>  <ALogP>
0.4087

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04936

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SGTNSNPWRIOYBX-HHHXNRCGSA-N

>  <Precursor_SMILE>
COC1=CC=C(C=C1OC)CCN(CCC[C@](C=2C=CC(=C(C2)OC)OC)(C(C)C)C#N)C

>  <Precursor_InChI>
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1

>  <Precursor_InChIKey>
SGTNSNPWRIOYBX-HHHXNRCGSA-N

>  <Precursor_Major_Isotope_Mass>
454.2831

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 O 8.5442 0.9509 0.0 0
M  V30 3 O 9.2942 2.25 0.0 0
M  V30 4 C 6.4951 1.5 0.0 0
M  V30 5 C 7.7942 3.75 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 6.4951 4.5 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 6.4951 6.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 N 2.598 -0.75 0.0 0
M  V30 17 N 7.7942 8.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 6.4951 9.0 0.0 0
M  V30 20 O 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 O 6.4951 10.5 0.0 0
M  V30 23 C 5.1961 8.25 0.0 0
M  V30 24 C 5.1961 11.25 0.0 0
M  V30 25 O 5.1961 6.75 0.0 0
M  V30 26 C 3.8971 9.0 0.0 0
M  V30 27 C 5.1961 12.75 0.0 0
M  V30 28 C 3.8971 10.5 0.0 0
M  V30 29 O 2.598 8.25 0.0 0
M  V30 30 O 6.4951 13.5 0.0 0
M  V30 31 O 3.8971 13.5 0.0 0
M  V30 32 O 2.598 11.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 14
M  V30 33 1 13 15
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TTIH@O@hDLjackgo`@cIICEDdeldeEBhieDiXXyMlm@@@ETuUUMA@@@ !BDITiWs}~@hb}bKwW@Gy}bC}~OwxBb@JHo]^}bC}~@hb}upA~?M\?_osW@h`@_kvH@GxBupJH@hb}upA~@Gx

>  <Molecule Name>
BTM04937

>  <Molecule Name 2>
BTM04937

>  <InChI>
InChI=1S/C20H22N2O9S/c1-10(23)21-11-2-6-13(7-3-11)32(29,30)14-8-4-12(5-9-14)22-19-17(26)15(24)16(25)18(31-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)

>  <InChiKey>
RHDCFVIPXBHRIH-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(NC(=O)C)C=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22N2O9S

>  <Major_Isotope_Mass>
466.104601

>  <ALogP>
0.3313

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04937

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDOCBIHNYYQINH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NC(=O)C)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
WDOCBIHNYYQINH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.0725

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 O 8.5442 0.9509 0.0 0
M  V30 3 O 9.2942 2.25 0.0 0
M  V30 4 C 6.4952 1.5 0.0 0
M  V30 5 C 7.7942 3.75 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 6.4952 0.0 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 C 6.4952 4.5 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 9.0932 6.0 0.0 0
M  V30 13 C 6.4952 6.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 N 2.598 -0.75 0.0 0
M  V30 17 N 7.7942 8.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 9.0932 9.0 0.0 0
M  V30 20 O 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 O 10.3923 8.25 0.0 0
M  V30 23 C 9.0932 10.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 11 14
M  V30 24 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncPR@OA`cMPAFRRFJIIKYIJJJlYrt@@@USL@@@ !BmGos^}_|bOq~@M^}bKu~@M\Bu?rH?Hc|u{u~@M_|bOq~@Hb}b@KW@gx?bOp

>  <Molecule Name>
BTM04938

>  <Molecule Name 2>
BTM04938

>  <InChI>
InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)

>  <InChiKey>
AMTPYFGPPVFBBI-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(NC(=O)C)C=C1)C2=CC=C(NC(=O)C)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16N2O4S

>  <Major_Isotope_Mass>
332.083078

>  <ALogP>
1.7998

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04938

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDOCBIHNYYQINH-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NC(=O)C)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
WDOCBIHNYYQINH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
290.0725

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.232 0.6339 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 F 2.598 1.9999 0.0 0
M  V30 4 F 1.232 2.366 0.0 0
M  V30 5 C 0.866 0.9999 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 1.5 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 F 0.5 2.366 0.0 0
M  V30 10 F -0.866 2.0 0.0 0
M  V30 11 F -0.4999 0.6339 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmAq`JZ\gIZ`dDRFI@TaJPUHYEHXeHiUELhoQjjjjjjZ`@@ !B_`AJDD@iu?q~@M^}u?q~Ou|ieQBw_Wz@upJH?K_|uwu~`Gx@_c?W@m\B

>  <Molecule Name>
BTM04939

>  <Molecule Name 2>
BTM04939

>  <InChI>
InChI=1S/C9H10F6O7/c10-8(11,12)7(9(13,14)15)22-6-3(18)1(16)2(17)4(21-6)5(19)20/h1-4,6-7,16-18H,(H,19,20)

>  <InChiKey>
UVZRKXDKGGDUGP-UHFFFAOYSA-N

>  <SMILES>
C(F)(F)(F)C(OC1OC(C(O)=O)C(C(C1O)O)O)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10F6O7

>  <Major_Isotope_Mass>
344.033072

>  <ALogP>
0.0408

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04939

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYEAHWXPCBROCE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(F)(F)(F)C(O)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

>  <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0009

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9421 0.0 0.0 0
M  V30 2 O 4.7007 -1.314 0.0 0
M  V30 3 O 3.3359 1.226 0.0 0
M  V30 4 O 2.628 -0.7586 0.0 0
M  V30 5 O 5.2561 0.7586 0.0 0
M  V30 6 C 1.314 0.0 0.0 0
M  V30 7 C 1.314 1.5173 0.0 0
M  V30 8 C 0.0 -0.7586 0.0 0
M  V30 9 F -0.2032 1.5173 0.0 0
M  V30 10 F 1.314 3.0346 0.0 0
M  V30 11 F 2.7551 1.5613 0.0 0
M  V30 12 F 0.7586 -2.0727 0.0 0
M  V30 13 F -1.314 -1.5173 0.0 0
M  V30 14 F -0.7586 0.5553 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dglBxHSB@HFPfPVPvPNPnPrRPzJQRKUUUP@@ !B@BgJXK^|_g~w_[^|_g~w?XlxuCbw_P@Vrf|

>  <Molecule Name>
BTM04940

>  <Molecule Name 2>
BTM04940

>  <InChI>
InChI=1S/C3H2F6O4S/c4-2(5,6)1(3(7,8)9)13-14(10,11)12/h1H,(H,10,11,12)

>  <InChiKey>
WWYZUANRQDMBDS-UHFFFAOYSA-N

>  <SMILES>
C(F)(F)(F)C(OS(O)(=O)=O)C(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H2F6O4S

>  <Major_Isotope_Mass>
247.957799

>  <ALogP>
1.6367

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04940

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BYEAHWXPCBROCE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(F)(F)(F)C(O)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H

>  <Precursor_InChIKey>
BYEAHWXPCBROCE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
168.0009

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.2499 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 O 12.9903 3.7499 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0
M  V30 12 C 10.3923 6.7499 0.0 0
M  V30 13 C 7.7942 6.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 7.0442 8.049 0.0 0
M  V30 18 C 6.2942 6.75 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 12
M  V30 31 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgpJ@I^VqpTcf^x@cIEDheLdihijdhiXKPXuUUUSTuTuMP@@ !BupJH@gx@u{vHoX`Bu?sW?Hc|_c?Wo]^}bKwWoXb}_]\?_gx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM04941

>  <Molecule Name 2>
BTM04941

>  <InChI>
InChI=1S/C18H29N3O8S/c19-10(18(27)28)2-4-15(23)21-11(17(26)20-6-16(24)25)8-30-14-5-9(13-7-29-13)1-3-12(14)22/h9-14,22H,1-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
KPNFMMJWHGNTGQ-UHFFFAOYSA-N

>  <SMILES>
OC1C(CC(CC1)C2CO2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O8S

>  <Major_Isotope_Mass>
447.167536

>  <ALogP>
-3.503

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04941

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2C1CCC(C2)C3CO3

>  <Precursor_InChI>
InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2

>  <Precursor_InChIKey>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 12.9903 -0.75 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 12.9903 -2.25 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 11.6913 -3.0 0.0 0
M  V30 8 C 14.2894 -3.0 0.0 0
M  V30 9 O 15.5884 -0.75 0.0 0
M  V30 10 N 7.7942 -0.75 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 11.6913 -4.5 0.0 0
M  V30 13 C 14.2894 -4.5 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 7.7942 2.25 0.0 0
M  V30 16 N 10.3923 2.25 0.0 0
M  V30 17 O 11.6913 -6.0 0.0 0
M  V30 18 C 12.9903 -5.25 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 10.3923 3.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 11.6913 4.5 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 12.9903 3.75 0.0 0
M  V30 26 O 11.6913 6.0 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 13 18
M  V30 31 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgpJ@I^VIpTcf^x@cIEDheDlhiijdhiXZHXuUUUSTuTuMP@@ !Bu{vH_]_|_c~H?M^}_`CWoXa}_`CW@m_|bOsW?H`BupI~@Gx@bGu~@Hc|b@JH_Xa}_`A~Oxc|_`BH_P

>  <Molecule Name>
BTM04942

>  <Molecule Name 2>
BTM04942

>  <InChI>
InChI=1S/C18H29N3O8S/c19-10(18(27)28)2-4-15(23)21-11(17(26)20-6-16(24)25)8-30-14(7-22)9-1-3-12-13(5-9)29-12/h9-14,22H,1-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
QNFQCDPDEGVGCB-UHFFFAOYSA-N

>  <SMILES>
O1C2C1CCC(C2)C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O8S

>  <Major_Isotope_Mass>
447.167536

>  <ALogP>
-3.503

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04942

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2C1CCC(C2)C3CO3

>  <Precursor_InChI>
InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2

>  <Precursor_InChIKey>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 5.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 O 7.4282 6.366 0.0 0
M  V30 21 C 6.4282 6.366 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 9.5262 0.0 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 10.3923 -0.5 0.0 0
M  V30 26 O 9.5262 1.0 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 12
M  V30 31 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgpJ@INVrp\cf^x@cIEDheMeDieLbhiXKVRuUUUMMUTuMP@@ !BupJH@m]}_`BHoWx?upKW@hc|_c}~@Hb}u{vHo]\B_c~H@gx?Owy}bHb}bKvH@h`B_c}~@Hb}_c~H?@

>  <Molecule Name>
BTM04943

>  <Molecule Name 2>
BTM04943

>  <InChI>
InChI=1S/C18H29N3O8S/c19-10(18(27)28)2-4-15(23)21-11(17(26)20-6-16(24)25)8-30-14-3-1-9(5-12(14)22)13-7-29-13/h9-14,22H,1-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
AVVHAWXTKIVSNY-UHFFFAOYSA-N

>  <SMILES>
OC1C(CCC(C1)C2CO2)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O8S

>  <Major_Isotope_Mass>
447.167536

>  <ALogP>
-3.503

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04943

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C2C1CCC(C2)C3CO3

>  <Precursor_InChI>
InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2

>  <Precursor_InChIKey>
OECTYKWYRCHAKR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
140.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5144 1.1542 0.0 0
M  V30 2 C 7.5363 0.9462 0.0 0
M  V30 3 C 7.2273 -0.0047 0.0 0
M  V30 4 C 6.8672 1.6894 0.0 0
M  V30 5 C 6.2491 -0.2126 0.0 0
M  V30 6 C 5.889 1.4815 0.0 0
M  V30 7 C 5.58 0.5304 0.0 0 CFG=2
M  V30 8 C 5.9401 -1.1637 0.0 0
M  V30 9 C 4.6018 0.3225 0.0 0 CFG=2
M  V30 10 C 4.9109 1.2736 0.0 0
M  V30 11 C 4.962 -1.3716 0.0 0
M  V30 12 C 4.2928 -0.6284 0.0 0 CFG=1
M  V30 13 C 3.9327 1.0657 0.0 0
M  V30 14 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 15 C 2.9546 0.8577 0.0 0
M  V30 16 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 17 C 2.8147 -1.7024 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0 CFG=1
M  V30 19 C 1.9024 0.5758 0.0 0
M  V30 20 C 1.8365 -1.4945 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 6 7
M  V30 34 1 12 11 CFG=1
M  V30 35 1 15 16
M  V30 36 1 18 20
M  V30 37 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPA@@@Bfikgo`\bbRfbTJTtRJbTTrbhXTt\|brVNZZjjjjjjjijjfFDHmIYOEE@@ !Bu?sW_Wx@upKW@gx@uwwW@gx@upKWoWx@upKW?Gx@kzVozmF@DybeXI|frsnexI|fU@S_Idl{i^AeXFiogrZ_I`

>  <Molecule Name>
BTM04944

>  <Molecule Name 2>
BTM04944

>  <InChI>
InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17+,18?,19?,20?,21?,23?,24-,25-/m0/s1

>  <InChiKey>
NIKZPECGCSUSBV-GLXHLNBHSA-N

>  <SMILES>
[C@@]12(CC[C@@H]3[C@@]4(C(CC[C@H]3[C@@H]1CC[C@H]2OC5OC(C(C(C5O)O)O)C(O)=O)=CC(=O)CC4)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36O8

>  <Major_Isotope_Mass>
464.241018

>  <ALogP>
-1.3832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04944

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MUMGGOZAMZWBJJ-KZYORJDKSA-N

>  <Precursor_SMILE>
[C@@]12(CC[C@@H]3[C@@]4(C(CC[C@H]3[C@@H]1CC[C@H]2O)=CC(=O)CC4)C)C

>  <Precursor_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

>  <Precursor_InChIKey>
MUMGGOZAMZWBJJ-KZYORJDKSA-N

>  <Precursor_Major_Isotope_Mass>
288.2089

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.4999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 1.732 -1.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 C 4.3301 -2.9999 0.0 0
M  V30 13 O -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C 3.4641 -3.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 7 8
M  V30 25 1 12 15
M  V30 26 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAH@@HhXIZmzdrsNl{]llyit\mTaAQUTuD@@ !BbKu~Oxc|bKu~@Hb}b@I~O}\BbKvHoS]}_hA~O}\BbOrw?M]}_hC~@Gx?u?sW?@

>  <Molecule Name>
BTM04945

>  <Molecule Name 2>
BTM04945

>  <InChI>
InChI=1S/C15H14O9/c16-9-10(17)12(13(19)20)24-15(11(9)18)23-8-5-6-3-1-2-4-7(6)22-14(8)21/h1-5,9-12,15-18H,(H,19,20)

>  <InChiKey>
CBWWGKDKUOZPEW-UHFFFAOYSA-N

>  <SMILES>
O1C=2C(C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C1=O)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H14O9

>  <Major_Isotope_Mass>
338.063782

>  <ALogP>
0.3274

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04945

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MJKVTPMWOKAVMS-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=2C(C=C(O)C1=O)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H

>  <Precursor_InChIKey>
MJKVTPMWOKAVMS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.0316

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.9009 3.943 0.0 0
M  V30 2 C 5.4887 3.134 0.0 0
M  V30 3 C 5.082 2.2205 0.0 0
M  V30 4 C 6.4832 3.2385 0.0 0
M  V30 5 C 5.6697 1.4114 0.0 0
M  V30 6 C 4.0874 2.1159 0.0 0
M  V30 7 C 7.071 2.4295 0.0 0
M  V30 8 C 6.6643 1.516 0.0 0
M  V30 9 N 3.6807 1.2024 0.0 0
M  V30 10 Cl 8.0655 2.534 0.0 0
M  V30 11 N 2.7026 0.9945 0.0 0
M  V30 12 C 4.1807 0.3364 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 3.5116 -0.4067 0.0 0
M  V30 15 C 5.1588 0.1284 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 3.8206 -1.3577 0.0 0
M  V30 18 C 5.4679 -0.8225 0.0 0
M  V30 19 O 1.732 -1.5 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 4.7987 -1.5657 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 8
M  V30 34 1 13 14
M  V30 35 1 18 21
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRTAD@AEDlfikgo`PHbRHrJJIIZYQIJHzIQSJIc`rrHiXz@`jdHFJjjfbH@@ !BiR@T^M|fiRB@FZT`wr[jG}|fTz\`iTrg_g?p_JT_|Gwp_QR{wqgp_JT_yOm_fZT_J?beWqR{Wyg_fXCFiQ~eGp

>  <Molecule Name>
BTM04946

>  <Molecule Name 2>
BTM04946

>  <InChI>
InChI=1S/C21H18Cl2N2O8/c22-10-6-5-9(12(23)7-10)8-25-13-4-2-1-3-11(13)14(24-25)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-7,15-18,21,26-28H,8H2,(H,29,30)

>  <InChiKey>
NGXCZUKKEQMKRC-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18Cl2N2O8

>  <Major_Isotope_Mass>
496.044021

>  <ALogP>
2.832

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04946

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDRYRZXSPDWGEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl

>  <Precursor_InChI>
InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)

>  <Precursor_InChIKey>
WDRYRZXSPDWGEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.0119

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.633 3.943 0.0 0
M  V30 2 C 7.2207 3.134 0.0 0
M  V30 3 C 6.814 2.2205 0.0 0
M  V30 4 C 8.2153 3.2385 0.0 0
M  V30 5 C 7.4018 1.4114 0.0 0
M  V30 6 C 5.8195 2.1159 0.0 0
M  V30 7 C 8.8031 2.4295 0.0 0
M  V30 8 C 8.3963 1.516 0.0 0
M  V30 9 N 5.4128 1.2024 0.0 0
M  V30 10 Cl 9.7976 2.534 0.0 0
M  V30 11 N 4.4346 0.9945 0.0 0
M  V30 12 C 5.9128 0.3364 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 5.2436 -0.4067 0.0 0
M  V30 15 C 6.8909 0.1284 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 5.5526 -1.3577 0.0 0
M  V30 18 C 7.1999 -0.8225 0.0 0
M  V30 19 O 3.4641 -1.5 0.0 0
M  V30 20 N 2.598 0.0 0.0 0
M  V30 21 C 6.5308 -1.5657 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 7 8
M  V30 26 1 13 14
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{qa@AJrghpQDhcHhhdeieDdhceF\MZIXBBjP`Xib@@@ !B`AgjGqQx`Adknx@YEGcjGqSxTz\`iTrg_g?p_JT_|Owp?QR{wqgp_JT_wqdk~JT_

>  <Molecule Name>
BTM04947

>  <Molecule Name 2>
BTM04947

>  <InChI>
InChI=1S/C17H13Cl2N3O3/c18-11-6-5-10(13(19)7-11)9-22-14-4-2-1-3-12(14)16(21-22)17(25)20-8-15(23)24/h1-7H,8-9H2,(H,20,25)(H,23,24)

>  <InChiKey>
BAHGHMNGPRLNOZ-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H13Cl2N3O3

>  <Major_Isotope_Mass>
377.033397

>  <ALogP>
3.7976

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04947

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WDRYRZXSPDWGEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl

>  <Precursor_InChI>
InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)

>  <Precursor_InChIKey>
WDRYRZXSPDWGEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.0119

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.5125 2.3816 0.0 0
M  V30 11 C 0.0855 2.3816 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 O 2.049 3.8082 0.0 0
M  V30 17 C 0.549 3.8082 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C -0.3326 5.0217 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 C 9.0932 1.5 0.0 0
M  V30 31 O 9.0932 0.0 0.0 0
M  V30 32 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 15 21
M  V30 33 1 16 17
M  V30 34 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`T\EH@LIIhDMODaemcg`@cIICEEEDddhbiehmXxUxEetmTCTDuEUMSE@@@ !BCvwZGqLX@HyRTC?QTe@lI|CF_P`SFDuO@Hx@c`x@UHP?tRpgO}DlIye@DqaMStuO@HyRTC?QO}DlItuO@Hx

>  <Molecule Name>
BTM04948

>  <Molecule Name 2>
BTM04948

>  <InChI>
InChI=1S/C18H22N3O10S/c1-8-7-12(20-31-8)21(17-15(25)13(23)14(24)16(30-17)18(26)27)32(28,29)11-5-3-10(4-6-11)19-9(2)22/h3-7,13-17,21,23-25H,1-2H3,(H,19,22)(H,26,27)

>  <InChiKey>
RIMSSLMYAKHLHA-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)NC(C)=O)S([NH](C=2C=C(C)ON2)C3OC(C(O)C(O)C3O)C(O)=O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N3O10S

>  <Major_Isotope_Mass>
472.10259

>  <ALogP>
-1.097

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04948

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXPIUNZCALHVBA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)NC(C)=O)S(NC=2C=C(C)ON2)(=O)=O

>  <Precursor_InChI>
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)

>  <Precursor_InChIKey>
GXPIUNZCALHVBA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.0626

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 O 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkYR[efu{WUDjJVjjjh@Jj@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@U?qW?Gx@U?sWOU_|ust

>  <Molecule Name>
BTM04949

>  <Molecule Name 2>
BTM04949

>  <InChI>
InChI=1S/C15H20O8/c1-2-7-21-8-3-5-9(6-4-8)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,2,7H2,1H3,(H,19,20)

>  <InChiKey>
KSNISIWYBBWYNC-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O8

>  <Major_Isotope_Mass>
328.115818

>  <ALogP>
-0.456

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04949

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIIIPQXXLVCCQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)OCCC

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3

>  <Precursor_InChIKey>
KIIIPQXXLVCCQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBt@cIIChdldiUZ`@j`@@ !Bu@^KA{]||GrwoWy?m{rwo[^}m{rwo[]|m{vw_@

>  <Molecule Name>
BTM04950

>  <Molecule Name 2>
BTM04950

>  <InChI>
InChI=1S/C9H12O5S/c1-2-7-13-8-3-5-9(6-4-8)14-15(10,11)12/h3-6H,2,7H2,1H3,(H,10,11,12)

>  <InChiKey>
INNCKVMFEIXVSG-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=C(OS(O)(=O)=O)C=C1)OCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O5S

>  <Major_Isotope_Mass>
232.040544

>  <ALogP>
0.9534

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04950

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIIIPQXXLVCCQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=C(O)C=C1)OCCC

>  <Precursor_InChI>
InChI=1S/C9H12O2/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3

>  <Precursor_InChIKey>
KIIIPQXXLVCCQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.7499 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 O -1.299 4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.4999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -3.8971 -2.9999 0.0 0
M  V30 21 C -7.7942 -2.2499 0.0 0
M  V30 22 C -6.4951 -4.4999 0.0 0
M  V30 23 C -3.8971 -4.4999 0.0 0
M  V30 24 C -5.1961 -5.2499 0.0 0
M  V30 25 C -7.7942 -5.2499 0.0 0
M  V30 26 C -2.598 -5.2499 0.0 0
M  V30 27 C -5.1961 -6.7499 0.0 0
M  V30 28 C -7.7942 -6.7499 0.0 0
M  V30 29 C -2.598 -6.7499 0.0 0
M  V30 30 C -6.4951 -7.4999 0.0 0
M  V30 31 C -3.8971 -7.4999 0.0 0
M  V30 32 C -6.4951 -8.9999 0.0 0
M  V30 33 C -3.8971 -8.9999 0.0 0
M  V30 34 C -5.1961 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 19 21
M  V30 36 1 23 24
M  V30 37 1 28 30
M  V30 38 2 29 31
M  V30 39 2 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^PA@@@DBNIMK@lbfbTTrVfbfRtRRTJPbbQSWVuqspLKUUUTD@@@@@D@@@@ !Boc|HOU_}MpJ~ws_}BCuW?]_|om|~O?x@UwvH?O_|bGu~@Gx@uwwW?M_|u?sW_Wx@uwwW?M_|u?q~@M]}u?sW?M]}

>  <Molecule Name>
BTM04951

>  <Molecule Name 2>
BTM04951

>  <InChI>
InChI=1S/C26H20O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)

>  <InChiKey>
QOTFDLQHFBVWMK-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C3=C4C=5C(C=C3)=CC=CC5C=CC4=C2)C=CC1O)C6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H20O8

>  <Major_Isotope_Mass>
460.115818

>  <ALogP>
2.644

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04951

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FWKXMJCJEOUXDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C3=C4C=5C(C=C3)=CC=CC5C=CC4=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C20H12O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,21-22H

>  <Precursor_InChIKey>
FWKXMJCJEOUXDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -9.0932 -2.9999 0.0 0
M  V30 23 C -10.3923 -0.7499 0.0 0
M  V30 24 C -10.3923 -2.2499 0.0 0
M  V30 25 C -9.0932 -4.4999 0.0 0
M  V30 26 C -11.6913 0.0 0.0 0
M  V30 27 C -11.6913 -2.9999 0.0 0
M  V30 28 C -10.3923 -5.2499 0.0 0
M  V30 29 C -12.9903 -0.7499 0.0 0
M  V30 30 C -11.6913 -4.4999 0.0 0
M  V30 31 C -12.9903 -2.2499 0.0 0
M  V30 32 C -12.9903 -5.2499 0.0 0
M  V30 33 C -14.2894 -2.9999 0.0 0
M  V30 34 C -14.2894 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 1 23 24
M  V30 37 1 28 30
M  V30 38 2 29 31
M  V30 39 2 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^PA@@@DBNIMK@lbfbTTrVfbtrTRRTJPbbVSWVuqspLKUUUTD@@@@@D@@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@oc|O?C_|_`@woS]|MwpwoWx@M{tw_C]|Mwq~@C^}Mwpw_C^}

>  <Molecule Name>
BTM04952

>  <Molecule Name 2>
BTM04952

>  <InChI>
InChI=1S/C26H20O8/c27-20-16-10-13-5-4-11-2-1-3-12-6-7-15(19(13)18(11)12)14(16)8-9-17(20)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h1-10,21-24,26-30H,(H,31,32)

>  <InChiKey>
SBDLPQZLBYSXPB-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C(C3=C4C=5C(C=C3)=CC=CC5C=CC4=C2)C=CC1OC6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H20O8

>  <Major_Isotope_Mass>
460.115818

>  <ALogP>
2.644

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04952

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FWKXMJCJEOUXDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C3=C4C=5C(C=C3)=CC=CC5C=CC4=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C20H12O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,21-22H

>  <Precursor_InChIKey>
FWKXMJCJEOUXDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.9999 0.0 0
M  V30 2 C 2.598 2.9999 0.0 0
M  V30 3 O 3.4641 2.4999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 1.732 1.4999 0.0 0
M  V30 6 C 0.866 2.9999 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 O 0.866 4.0 0.0 0
M  V30 9 C 0.0 2.4999 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 O -0.866 2.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 N -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C 0.6386 -2.1636 0.0 0
M  V30 20 C -2.5826 -0.8364 0.0 0
M  V30 21 C -1.5826 -2.5684 0.0 0
M  V30 22 C -3.0826 -1.7024 0.0 0
M  V30 23 C -3.0826 0.0296 0.0 0
M  V30 24 C -2.5826 -2.5684 0.0 0
M  V30 25 N -4.0826 -1.7024 0.0 0
M  V30 26 C -4.0826 0.0296 0.0 0
M  V30 27 C -4.5826 -0.8364 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 2 17 18
M  V30 29 1 22 24
M  V30 30 2 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoHp@IN|LBB\uYInV[WmeyWDhLZ}fmjjjjZh@@H@@@ !B@G{|b@KW_]\@_osW?H`BuwwW@Gx@_osW@m^@LTvOIi~DRy|YbKu~Owx?bOrHoXb}bKvH@`

>  <Molecule Name>
BTM04953

>  <Molecule Name 2>
BTM04953

>  <InChI>
InChI=1S/C17H18N4O6/c1-21-9-5-4-8-7(3-2-6-18-8)10(9)19-17(21)20-15-13(24)11(22)12(23)14(27-15)16(25)26/h2-6,11-15,22-24H,1H3,(H,19,20)(H,25,26)

>  <InChiKey>
YLRCRCCBJUCMKF-UHFFFAOYSA-N

>  <SMILES>
CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18N4O6

>  <Major_Isotope_Mass>
374.122634

>  <ALogP>
-0.1295

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04953

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ARZWATDYIYAUTA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N

>  <Precursor_InChI>
InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)

>  <Precursor_InChIKey>
ARZWATDYIYAUTA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0905

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 24 C -6.9282 -0.4999 0.0 0
M  V30 25 C -6.0621 -1.9999 0.0 0
M  V30 26 C -6.9282 1.5 0.0 0
M  V30 27 C -6.9282 -1.4999 0.0 0
M  V30 28 C -7.7942 0.0 0.0 0
M  V30 29 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 26 29
M  V30 29 1 9 11
M  V30 30 2 19 21
M  V30 31 2 22 23
M  V30 32 2 25 27
M  V30 33 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekhXF@@I@DBNMKDfyYm^yYyvqEDbjfaemcfjjjh@@@@B@@@@ !BbOrHoWx@u?rH@gx@bKu~@M\Bb@JH?Gx@_`CW?Hc|_`CWoWx@u?rH?M_|uwu~@Gx@u?rH?M_|_`@

>  <Molecule Name>
BTM04954

>  <Molecule Name 2>
BTM04954

>  <InChI>
InChI=1S/C22H19NO6/c24-17-18(25)20(22(27)28)29-21(19(17)26)23-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-21,23-26H,(H,27,28)

>  <InChiKey>
SPUORXVLFMUBPA-UHFFFAOYSA-N

>  <SMILES>
N(C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H19NO6

>  <Major_Isotope_Mass>
393.121237

>  <ALogP>
1.8281

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04954

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YZVWKHVRBDQPMQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2

>  <Precursor_InChI>
InChI=1S/C16H11N/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,17H2

>  <Precursor_InChIKey>
YZVWKHVRBDQPMQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
217.0891

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9127 -10.1696 0.0 0
M  V30 2 C 5.6991 -9.2879 0.0 0
M  V30 3 O 4.2726 -9.7514 0.0 0
M  V30 4 N 5.6991 -7.7879 0.0 0
M  V30 5 C 3.3909 -8.5379 0.0 0
M  V30 6 C 4.2726 -7.3243 0.0 0 CFG=2
M  V30 7 C 3.809 -5.8978 0.0 0
M  V30 8 C 4.8127 -4.783 0.0 0
M  V30 9 C 4.3492 -3.3565 0.0 0
M  V30 10 C 6.28 -5.0949 0.0 0
M  V30 11 C 5.3529 -2.2417 0.0 0
M  V30 12 C 7.2837 -3.9802 0.0 0
M  V30 13 C 6.8201 -2.5536 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 N 7.5701 -1.2546 0.0 0
M  V30 16 C 6.5664 -0.1398 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 N 1.299 0.0 0.0 0 CHG=1
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C 2.049 1.299 0.0 0
M  V30 22 C 0.549 1.299 0.0 0
M  V30 23 O 0.0 -2.25 0.0 0
M  V30 24 C -1.299 0.0 0.0 0
M  V30 25 C -1.299 -3.0 0.0 0
M  V30 26 O -1.299 1.5 0.0 0
M  V30 27 C -2.598 -0.75 0.0 0
M  V30 28 C -1.299 -4.5 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 O -3.8971 0.0 0.0 0
M  V30 31 O 0.0 -5.25 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 33 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 6 7 CFG=3
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 6
M  V30 34 1 12 13
M  V30 35 1 15 16
M  V30 36 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehR\A@HLGD`DFikgo`TirJIYJIJYPiRJEQSJHbcPqsqXyjj@BfjjjjfhjBa@@ !BcX?|Uq|YR}oQwu]}upKWo_z@e?rW@ox@kzToFnNXiZ|_FZVoWm|_FT@IBItW@u{_M|I^wpb]EpLW@r`|Wm}^wp

>  <Molecule Name>
BTM04955

>  <Molecule Name 2>
BTM04955

>  <InChI>
InChI=1S/C22H29N3O8/c1-25(2,20-18(28)16(26)17(27)19(33-20)21(29)30)6-5-12-9-23-15-4-3-11(8-14(12)15)7-13-10-32-22(31)24-13/h3-4,8-9,13,16-20,23,26-28H,5-7,10H2,1-2H3,(H-,24,29,30,31)/p+1/t13-,16?,17?,18?,19?,20?/m0/s1

>  <InChiKey>
SIEYIKKRUZTWQW-KKEJETPASA-O

>  <SMILES>
O1C(N[C@H](C1)CC=2C=CC3=C(C2)C(=CN3)CC[N+](C)(C)C4OC(C(O)=O)C(C(C4O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H30N3O8

>  <Major_Isotope_Mass>
464.20329

>  <ALogP>
-1.2989

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04955

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULSDMUVEXKOYBU-ZDUSSCGKSA-N

>  <Precursor_SMILE>
O1C(N[C@H](C1)CC=2C=CC3=C(C2)C(=CN3)CCN(C)C)=O

>  <Precursor_InChI>
InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

>  <Precursor_InChIKey>
ULSDMUVEXKOYBU-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
287.1633

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 O -3.8971 -2.9999 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -6.4951 -4.4999 0.0 0
M  V30 22 C -9.0932 -2.9999 0.0 0
M  V30 23 C -7.7942 -5.2499 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0
M  V30 25 C -10.3923 -2.2499 0.0 0
M  V30 26 C -7.7942 -6.7499 0.0 0
M  V30 27 C -10.3923 -5.2499 0.0 0
M  V30 28 C -11.6913 -2.9999 0.0 0
M  V30 29 C -9.0932 -7.4999 0.0 0
M  V30 30 C -11.6913 -4.4999 0.0 0
M  V30 31 C -10.3923 -6.7499 0.0 0
M  V30 32 C -12.9903 -5.2499 0.0 0
M  V30 33 C -11.6913 -7.4999 0.0 0
M  V30 34 C -12.9903 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 9 11
M  V30 35 2 19 20
M  V30 36 1 23 24
M  V30 37 2 28 30
M  V30 38 1 29 31
M  V30 39 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^PA@@@DBNIMKHlbfbTTrVfTVRTRRTJPbbVSWVuqspLKUUUUST@@@@D@@@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c}~@C^}M?r~Op?|C{twoS]|MwpwoWx@M{tw_C]|Mwq~@C^}Mwpw_C^}

>  <Molecule Name>
BTM04956

>  <Molecule Name 2>
BTM04956

>  <InChI>
InChI=1S/C26H22O8/c27-20-16-10-13-5-4-11-2-1-3-12-6-7-15(19(13)18(11)12)14(16)8-9-17(20)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h1-10,17,20-24,26-30H,(H,31,32)

>  <InChiKey>
KIDTURXZPSKYPB-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)OC5OC(C(O)=O)C(C(C5O)O)O)=C6C=CC(=C1)C2C36

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H22O8

>  <Major_Isotope_Mass>
462.131468

>  <ALogP>
1.4353

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04956

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)O)=C5C=CC(=C1)C2C35

>  <Precursor_InChI>
InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

>  <Precursor_InChIKey>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0993

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -5.1961 1.5 0.0 0
M  V30 24 C -6.0621 1.0 0.0 0
M  V30 25 C -6.9282 -0.4999 0.0 0
M  V30 26 C -5.1961 2.5 0.0 0
M  V30 27 C -6.9282 1.5 0.0 0
M  V30 28 C -7.7942 0.0 0.0 0
M  V30 29 C -6.0621 3.0 0.0 0
M  V30 30 C -7.7942 1.0 0.0 0
M  V30 31 C -6.9282 2.5 0.0 0
M  V30 32 C -8.6602 1.5 0.0 0
M  V30 33 C -7.7942 3.0 0.0 0
M  V30 34 C -8.6602 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 9 11
M  V30 35 2 20 22
M  V30 36 1 23 24
M  V30 37 2 28 30
M  V30 38 1 29 31
M  V30 39 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^PA@@@DBNIMKDlbfbTTrVfbbbLrRTJPbfUSWVuqspLKUUUUPTP@@@D`@@@ !Boc|HOU_}MpJ~ws_}BCuW?]_|om|~O?x@Uwww?Hc|_`CW_Xa}_`CW?KC|u?sW_Wx@uwwW?M_|u?q~@M]}u?sW?M]}

>  <Molecule Name>
BTM04957

>  <Molecule Name 2>
BTM04957

>  <InChI>
InChI=1S/C26H22O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,17,20-24,26-30H,(H,31,32)

>  <InChiKey>
QZGZEQSPHBFVIV-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4OC5OC(C(O)=O)C(C(C5O)O)O)O)=C6C=CC(=C1)C2C36

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H22O8

>  <Major_Isotope_Mass>
462.131468

>  <ALogP>
1.4353

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04957

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)O)=C5C=CC(=C1)C2C35

>  <Precursor_InChI>
InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

>  <Precursor_InChIKey>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0993

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 1.4999 0.0 0
M  V30 2 O -0.2009 1.5 0.0 0
M  V30 3 O 2.799 1.4999 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 1.299 2.9999 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 O 1.299 -3.0 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C -3.8971 -2.9999 0.0 0
M  V30 15 C -2.598 -5.2499 0.0 0
M  V30 16 C -3.8971 -4.4999 0.0 0
M  V30 17 C -5.1961 -2.2499 0.0 0
M  V30 18 C -2.598 -6.7499 0.0 0
M  V30 19 C -5.1961 -5.2499 0.0 0
M  V30 20 C -6.4951 -2.9999 0.0 0
M  V30 21 C -3.8971 -7.4999 0.0 0
M  V30 22 C -6.4951 -4.4999 0.0 0
M  V30 23 C -5.1961 -6.7499 0.0 0
M  V30 24 C -7.7942 -5.2499 0.0 0
M  V30 25 C -6.4951 -7.4999 0.0 0
M  V30 26 C -7.7942 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 2 11 12
M  V30 27 1 15 16
M  V30 28 2 20 22
M  V30 29 1 21 23
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feoAR@HHpRP@cIICheEdeDdeBdkSoYjUhykUST@@@@@@@@@ !B|wbt^M^}bGwW?Gx@uwwW?Kx?}?sw_]]}u?sW?M]}_`CW_]_|upKW?Gx@uwwW@m_|uwt

>  <Molecule Name>
BTM04958

>  <Molecule Name 2>
BTM04958

>  <InChI>
InChI=1S/C20H14O5S/c21-20-16-10-13-5-4-11-2-1-3-12-6-7-15(19(13)18(11)12)14(16)8-9-17(20)25-26(22,23)24/h1-10,17,20-21H,(H,22,23,24)

>  <InChiKey>
IZHONYQRXKPFIK-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)OS(O)(=O)=O)=C5C=CC(=C1)C2C35

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O5S

>  <Major_Isotope_Mass>
366.056195

>  <ALogP>
3.0312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04958

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)O)=C5C=CC(=C1)C2C35

>  <Precursor_InChI>
InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

>  <Precursor_InChIKey>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0993

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 1.0 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C -1.732 1.5 0.0 0
M  V30 16 C -2.598 1.0 0.0 0
M  V30 17 C -3.4641 -0.4999 0.0 0
M  V30 18 C -1.732 2.5 0.0 0
M  V30 19 C -3.4641 1.5 0.0 0
M  V30 20 C -4.3301 0.0 0.0 0
M  V30 21 C -2.598 3.0 0.0 0
M  V30 22 C -4.3301 1.0 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 C -5.1961 1.5 0.0 0
M  V30 25 C -4.3301 3.0 0.0 0
M  V30 26 C -5.1961 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 2 12 14
M  V30 27 1 15 16
M  V30 28 2 20 22
M  V30 29 1 21 23
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feoAR@HHpQP@cIIChhhhcLdeBejsoYjUhykUPTP@@@B@@@@ !BJnA@r]\Boc?~@O_|bOq~@M^}bKu~@M_|lOsW?M]}_`CW_]_|upKW?Gx@uwwW@m_|uwt

>  <Molecule Name>
BTM04959

>  <Molecule Name 2>
BTM04959

>  <InChI>
InChI=1S/C20H14O5S/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)25-26(22,23)24/h1-10,17,20-21H,(H,22,23,24)

>  <InChiKey>
FUPHQOHCGCPDSK-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4OS(O)(=O)=O)O)=C5C=CC(=C1)C2C35

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H14O5S

>  <Major_Isotope_Mass>
366.056195

>  <ALogP>
3.0312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04959

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)O)=C5C=CC(=C1)C2C35

>  <Precursor_InChI>
InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

>  <Precursor_InChIKey>
YDXRLMMGARHIIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0993

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -2.9999 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 10.3923 -0.7499 0.0 0
M  V30 4 C 9.0932 -2.9999 0.0 0
M  V30 5 O 7.7942 -2.2499 0.0 0
M  V30 6 C 9.0932 -4.4999 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 7.7942 -5.2499 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 7.7942 -6.7499 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 14 O 5.1961 -5.25 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 7.7942 3.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 9.0932 4.5 0.0 0
M  V30 26 C 6.4951 4.5 0.0 0
M  V30 27 C 10.3923 2.25 0.0 0
M  V30 28 C 10.3923 3.75 0.0 0
M  V30 29 C 9.0932 6.0 0.0 0
M  V30 30 C 6.4951 6.0 0.0 0
M  V30 31 C 7.7942 6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 2 27 28
M  V30 33 2 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXA@@H`DBNIMK@lbfbTTrVfRRbbbLQDTVvn^Zjjjjj`h@@``L`@ !BbOq~@Hb}_c}H@`a}?`@HoWx?R@IH?M^}bKu~O}_|bKwWoWx?upJHo]^}u{u~@Gx?bOq~O}^}bKvHoX`B

>  <Molecule Name>
BTM04960

>  <Molecule Name 2>
BTM04960

>  <InChI>
InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14-,17?,18?,19?,20?,22?/m1/s1

>  <InChiKey>
PCALHJGQCKATMK-BVQRVHBVSA-N

>  <SMILES>
CC(C)NC[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)COC2=C3C=CC=CC3=CC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29NO8

>  <Major_Isotope_Mass>
435.189317

>  <ALogP>
0.2467

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04960

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQHHHDLHHXJYJD-CQSZACIVSA-N

>  <Precursor_SMILE>
CC(C)NC[C@@H](O)COC1=C2C=CC=CC2=CC=C1

>  <Precursor_InChI>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

>  <Precursor_InChIKey>
AQHHHDLHHXJYJD-CQSZACIVSA-N

>  <Precursor_Major_Isotope_Mass>
259.1572

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 0.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 1.732 2.4999 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.9282 -1.4999 0.0 0
M  V30 19 C 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 7.7942 -2.0 0.0 0
M  V30 23 C 8.6602 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 19 20
M  V30 24 2 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncaR@IPQ```AFRRGQIIQQQFHisUjuUUAP@@DJP@ !BWrfUDGx?bOsW_Wx?upJH_Wx@_c?W@ha}uwu~@M]}_c~H?Gx?uwvH_Xa}b@H

>  <Molecule Name>
BTM04961

>  <Molecule Name 2>
BTM04961

>  <InChI>
InChI=1S/C16H21NO5S/c1-12(2)17-10-14(22-23(18,19)20)11-21-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17H,10-11H2,1-2H3,(H,18,19,20)/t14-/m1/s1

>  <InChiKey>
KELUCDAMKVBJTE-CQSZACIVSA-N

>  <SMILES>
CC(C)NC[C@@H](OS(O)(=O)=O)COC1=C2C=CC=CC2=CC=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21NO5S

>  <Major_Isotope_Mass>
339.114044

>  <ALogP>
1.8426

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04961

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AQHHHDLHHXJYJD-CQSZACIVSA-N

>  <Precursor_SMILE>
CC(C)NC[C@@H](O)COC1=C2C=CC=CC2=CC=C1

>  <Precursor_InChI>
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m1/s1

>  <Precursor_InChIKey>
AQHHHDLHHXJYJD-CQSZACIVSA-N

>  <Precursor_Major_Isotope_Mass>
259.1572

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 9.5262 2.9999 0.0 0
M  V30 12 C 7.7942 2.9999 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 C 9.5262 3.9999 0.0 0
M  V30 17 O 6.9282 2.4999 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 10.3923 4.4999 0.0 0
M  V30 22 C 8.6602 4.4999 0.0 0
M  V30 23 O 6.9282 4.4999 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 O 11.2583 3.9999 0.0 0
M  V30 26 O 10.3923 5.4999 0.0 0
M  V30 27 O 8.6602 5.4999 0.0 0
M  V30 28 N 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 7 9
M  V30 31 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgpJ@BNvhu`mGMXHcHhhddheDhlilhmTpTZpPQUMUUTuTP@@ !B_c~HO]]}b@K~Ow{_bKwWo]]}_c~H@gx?_c?W@ha}_`BH_]]}uwu~Ox`Bb@KW?M^}bKvHo]]}u?sW_P

>  <Molecule Name>
BTM04962

>  <Molecule Name 2>
BTM04962

>  <InChI>
InChI=1S/C18H26ClN3O8/c1-3-20-4-5-21-16(26)8-6-9(19)10(7-11(8)29-2)22-17-14(25)12(23)13(24)15(30-17)18(27)28/h6-7,12-15,17,20,22-25H,3-5H2,1-2H3,(H,21,26)(H,27,28)

>  <InChiKey>
OYZYWKZQQIXCPY-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)NCCNCC)C(OC)=CC1NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26ClN3O8

>  <Major_Isotope_Mass>
447.140842

>  <ALogP>
-0.3375

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04962

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTQMQUZXBADBGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)NCCNCC)C(OC)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)

>  <Precursor_InChIKey>
RTQMQUZXBADBGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.1087

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 O 9.5262 0.0 0.0 0
M  V30 12 C 10.3923 1.4999 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuqb@BNRhu`QFQQQIIQJGYILEAADtuUP@@ !B_g?pO[]}|Ks~_wz?|Kvwo[]}_g?poGy?_g~w_OB}mwvw_K_}mwrw_P

>  <Molecule Name>
BTM04963

>  <Molecule Name 2>
BTM04963

>  <InChI>
InChI=1S/C14H20ClN3O3/c1-4-16-5-6-17-14(20)10-7-11(15)12(18-9(2)19)8-13(10)21-3/h7-8,16H,4-6H2,1-3H3,(H,17,20)(H,18,19)

>  <InChiKey>
ROTBDHHAUHURHV-UHFFFAOYSA-N

>  <SMILES>
ClC=1C=C(C(=O)NCCNCC)C(OC)=CC1NC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20ClN3O3

>  <Major_Isotope_Mass>
313.119319

>  <ALogP>
1.131

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04963

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTQMQUZXBADBGJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)NCCNCC)C(OC)=CC1N

>  <Precursor_InChI>
InChI=1S/C12H18ClN3O2/c1-3-15-4-5-16-12(17)8-6-9(13)10(14)7-11(8)18-2/h6-7,15H,3-5,14H2,1-2H3,(H,16,17)

>  <Precursor_InChIKey>
RTQMQUZXBADBGJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
271.1087

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 3.0 0.0 0
M  V30 2 C 8.6602 2.5 0.0 0
M  V30 3 O 7.7942 3.0 0.0 0
M  V30 4 C 8.6602 1.5 0.0 0
M  V30 5 O 7.7942 0.9999 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 10.3923 1.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 17 N 4.3301 0.0 0.0 0
M  V30 18 C 5.1961 -1.5 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 4.3301 1.0 0.0 0
M  V30 21 C 4.3301 -1.9999 0.0 0
M  V30 22 C 6.0621 -2.0 0.0 0
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 3.4641 1.5 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 3.4641 2.5 0.0 0
M  V30 28 C 2.598 1.0 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 C 2.598 3.0 0.0 0
M  V30 31 C 1.732 1.5 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0
M  V30 33 C 1.732 2.5 0.0 0
M  V30 34 C 0.866 3.0 0.0 0
M  V30 35 C 0.866 4.0 0.0 0
M  V30 36 C 0.0 2.5 0.0 0
M  V30 37 C 1.732 4.5 0.0 0
M  V30 38 C 0.0 4.5 0.0 0
M  V30 39 C -0.866 3.0 0.0 0
M  V30 40 N 2.6455 4.0932 0.0 0
M  V30 41 N 1.8365 5.4945 0.0 0
M  V30 42 C -0.866 4.0 0.0 0
M  V30 43 N 3.3147 4.8364 0.0 0
M  V30 44 N 2.8147 5.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 16 17 CFG=3
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 33 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 2 38 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 9 11
M  V30 45 1 31 33
M  V30 46 1 39 42
M  V30 47 2 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZI@@@nQU]PDBNIMKGFlbfbTTrVabbbbjbRRJbbTVPbcpKLjnkUUUTuUSTDDPPLU@p^P@ !BNuQoi\Y@XNk[UDZ@[vTfPJCjvuP{ULY@qdC[eJCjaLoFPIe_hNk[eJCjaLooiXSKfU}`Zefo{zVdjzRkfU}YkxSKhNjYg|Y@aLnDr}CRRpRYWuD@_H`

>  <Molecule Name>
BTM04964

>  <Molecule Name 2>
BTM04964

>  <InChI>
InChI=1S/C30H37N5O9/c1-4-5-10-21(36)35(22(16(2)3)29(42)44-30-25(39)23(37)24(38)26(43-30)28(40)41)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)27-31-33-34-32-27/h6-9,11-14,16,22-26,30,37-39H,4-5,10,15H2,1-3H3,(H,40,41)(H,31,32,33,34)/t22-,23?,24?,25?,26?,30?/m0/s1

>  <InChiKey>
RRJLJQJREOQANA-BVDNWDPXSA-N

>  <SMILES>
C1(C2=CC=C(CN([C@H](C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=4NN=NN4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H37N5O9

>  <Major_Isotope_Mass>
611.259128

>  <ALogP>
-0.0483

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04964

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(CN([C@H](C(=O)O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=3NN=NN3

>  <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

>  <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_Major_Isotope_Mass>
435.227

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.9552 6.8838 0.0 0
M  V30 2 C 10.212 6.2147 0.0 0
M  V30 3 O 10.4199 5.2366 0.0 0
M  V30 4 C 9.261 6.5237 0.0 0
M  V30 5 O 8.5178 5.8546 0.0 0
M  V30 6 C 9.0531 7.5019 0.0 0
M  V30 7 C 7.5668 6.1636 0.0 0
M  V30 8 O 9.7962 8.171 0.0 0
M  V30 9 C 8.102 7.8109 0.0 0
M  V30 10 N 6.8236 5.4945 0.0 0
M  V30 11 C 7.3589 7.1418 0.0 0
M  V30 12 O 7.8941 8.789 0.0 0
M  V30 13 N 5.8455 5.7024 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 O 6.4078 7.4508 0.0 0
M  V30 16 N 5.3455 4.8364 0.0 0
M  V30 17 N 6.0146 4.0932 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 C 7.7942 2.9999 0.0 0
M  V30 20 C 8.6602 4.4999 0.0 0
M  V30 21 C 6.9282 2.4999 0.0 0
M  V30 22 C 8.6602 2.4999 0.0 0
M  V30 23 C 9.5262 3.9999 0.0 0
M  V30 24 C 6.0621 2.9999 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 C 9.5262 2.9999 0.0 0
M  V30 27 C 5.1961 2.4999 0.0 0
M  V30 28 C 6.0621 0.9999 0.0 0
M  V30 29 C 5.1961 1.4999 0.0 0
M  V30 30 C 4.3301 0.9999 0.0 0
M  V30 31 N 4.3301 0.0 0.0 0
M  V30 32 C 5.1961 -0.5 0.0 0
M  V30 33 C 3.4641 -0.4999 0.0 0 CFG=2
M  V30 34 O 5.1961 -1.5 0.0 0
M  V30 35 C 6.0621 0.0 0.0 0
M  V30 36 C 2.598 0.0 0.0 0
M  V30 37 C 3.4641 -1.4999 0.0 0
M  V30 38 C 6.9282 -0.5 0.0 0
M  V30 39 O 1.732 -0.4999 0.0 0
M  V30 40 O 2.598 1.0 0.0 0
M  V30 41 C 4.3301 -1.9999 0.0 0
M  V30 42 C 2.598 -1.9999 0.0 0
M  V30 43 C 7.7942 0.0 0.0 0
M  V30 44 C 8.6602 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 2 27 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 33 31 CFG=1
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 37 42
M  V30 42 1 38 43
M  V30 43 1 43 44
M  V30 44 1 9 11
M  V30 45 1 16 17
M  V30 46 1 23 26
M  V30 47 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZI@@ICO@g`DBNMGHV^\bfbTTrbrebbTVVrTTTrbbXbg`STvqsUUUUKA@@AUMTuUPP@h@ !B@HxlIuKP@HxSFEIPO}ERT@BNDq`SFGrHeCmRtLBYtMHYWpQK[vU`zif_FU}fXHPk[vVPriCJaBm`z`QKfU}`zf~eADoFP@QKfU|{UFCjfU}`z`QKfU|

>  <Molecule Name>
BTM04965

>  <Molecule Name 2>
BTM04965

>  <InChI>
InChI=1S/C30H37N5O9/c1-4-5-10-21(36)34(22(16(2)3)29(40)41)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)27-31-32-33-35(27)28-25(39)23(37)24(38)26(44-28)30(42)43/h6-9,11-14,16,22-26,28,37-39H,4-5,10,15H2,1-3H3,(H,40,41)(H,42,43)/t22-,23?,24?,25?,26?,28?/m0/s1

>  <InChiKey>
FQPUFAXDNXXTHK-QIWSENPQSA-N

>  <SMILES>
C1(C2=CC=C(CN([C@H](C(=O)O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=3N(N=NN3)C4C(C(O)C(C(O4)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H37N5O9

>  <Major_Isotope_Mass>
611.259128

>  <ALogP>
-0.0934

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04965

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(CN([C@H](C(=O)O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=3NN=NN3

>  <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

>  <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_Major_Isotope_Mass>
435.227

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.9999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 N 6.9282 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 N 4.3301 0.0 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 C 6.0621 -2.0 0.0 0
M  V30 13 O 9.5262 0.0 0.0 0
M  V30 14 O 8.6602 -1.4999 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 2.598 3.0 0.0 0
M  V30 23 C 1.732 1.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 C 1.732 2.5 0.0 0
M  V30 26 C 0.866 3.0 0.0 0
M  V30 27 C 0.866 4.0 0.0 0
M  V30 28 C 0.0 2.5 0.0 0
M  V30 29 C 1.732 4.5 0.0 0
M  V30 30 C 0.0 4.5 0.0 0
M  V30 31 C -0.866 3.0 0.0 0
M  V30 32 N 2.6455 4.0932 0.0 0
M  V30 33 N 1.8365 5.4945 0.0 0
M  V30 34 C -0.866 4.0 0.0 0
M  V30 35 N 3.3147 4.8364 0.0 0
M  V30 36 N 2.8147 5.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 10 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 23 25
M  V30 37 1 31 34
M  V30 38 2 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVVB@@DJO`T\PCKGLbbTRbbbbzbRRJbbTVSPstJNKUUULuAADDCE@pXP@ !Bza~@fRn{EOc_qnh_`IfeHBn{`Idkn~h_EOc_qaSxw|ZeHLm{QQ@T~A?zG?jeHDTPw|XknzV`za?_qm?FTr\`YRT`sF\A_p

>  <Molecule Name>
BTM04966

>  <Molecule Name 2>
BTM04966

>  <InChI>
InChI=1S/C26H32N6O4/c1-4-5-10-22(33)32(24(17(2)3)26(36)27-15-23(34)35)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-9,11-14,17,24H,4-5,10,15-16H2,1-3H3,(H,27,36)(H,34,35)(H,28,29,30,31)/t24-/m0/s1

>  <InChiKey>
IEHYOLQRBPBPDH-DEOSSOPVSA-N

>  <SMILES>
C1(C2=CC=C(CN([C@H](C(=O)NCC(O)=O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=3NN=NN3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H32N6O4

>  <Major_Isotope_Mass>
492.248504

>  <ALogP>
0.9173

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04966

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(CN([C@H](C(=O)O)C(C)C)C(=O)CCCC)C=C2)=CC=CC=C1C=3NN=NN3

>  <Precursor_InChI>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

>  <Precursor_InChIKey>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

>  <Precursor_Major_Isotope_Mass>
435.227

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAs@J\T{pX`bDQFHcHiBeDhieEjuUUUUMP@@ !B_`AJDD@iu?q~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM04967

>  <Molecule Name 2>
BTM04967

>  <InChI>
InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)

>  <InChiKey>
IQOASJJGUQMXDW-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(Cl)(Cl)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11Cl3O7

>  <Major_Isotope_Mass>
323.957036

>  <ALogP>
-0.4052

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04967

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPWDGTGXUYRARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(Cl)(Cl)(Cl)CO

>  <Precursor_InChI>
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2

>  <Precursor_InChIKey>
KPWDGTGXUYRARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
147.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.098 0.866 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 Cl 3.4641 0.5 0.0 0
M  V30 4 Cl 3.098 -0.866 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 S 0.0 -0.5 0.0 0
M  V30 8 O -0.4999 0.366 0.0 0
M  V30 9 O 0.4999 -1.366 0.0 0
M  V30 10 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedBHJxYBHRHrHXHrJPiRUUK@@ !B@Fs[|HSp@FL@[@AcaK_[mpAl

>  <Molecule Name>
BTM04968

>  <Molecule Name 2>
BTM04968

>  <InChI>
InChI=1S/C2H3Cl3O4S/c3-2(4,5)1-9-10(6,7)8/h1H2,(H,6,7,8)

>  <InChiKey>
ZHGVCAYVQAGSEL-UHFFFAOYSA-N

>  <SMILES>
C(Cl)(Cl)(Cl)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C2H3Cl3O4S

>  <Major_Isotope_Mass>
227.881763

>  <ALogP>
1.1907

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04968

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPWDGTGXUYRARH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(Cl)(Cl)(Cl)CO

>  <Precursor_InChI>
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2

>  <Precursor_InChIKey>
KPWDGTGXUYRARH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
147.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O 0.0 -2.25 0.0 0
M  V30 13 C -1.299 0.0 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 C 0.0 3.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C 6.4951 1.5 0.0 0
M  V30 22 C 1.299 4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 O -3.8971 0.0 0.0 0
M  V30 26 N 7.7942 2.25 0.0 0
M  V30 27 O 0.0 -5.25 0.0 0
M  V30 28 O -2.598 -5.25 0.0 0
M  V30 29 O -3.8971 -3.0 0.0 0
M  V30 30 C 9.0932 1.5 0.0 0
M  V30 31 O 9.0932 0.0 0.0 0
M  V30 32 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 2 16 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 30 31
M  V30 31 1 30 32
M  V30 32 1 15 21
M  V30 33 1 17 22
M  V30 34 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`T\IH@LIIhDMDaemcg`@cIICEEEDddhmiehmXxTEUetmT@T@UAUMSA@@@ !B|wnt^}\Bb@I~@M^}_`BHo]_|b@KW@gx?b@JH@gx@_`CWoXa}u{vHoX`Bu?q~Owx?b@I~@M^}u{vHoWx?b@H

>  <Molecule Name>
BTM04969

>  <Molecule Name 2>
BTM04969

>  <InChI>
InChI=1S/C19H22N3O9S/c1-10(23)21-11-5-7-12(8-6-11)32(29,30)22(13-4-2-3-9-20-13)18-16(26)14(24)15(25)17(31-18)19(27)28/h2-9,14-18,22,24-26H,1H3,(H,21,23)(H,27,28)

>  <InChiKey>
IKXBHPXVBYLWHK-UHFFFAOYSA-N

>  <SMILES>
O=C(NC1=CC=C(S(=O)(=O)[NH](C2=NC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O)C=C1)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22N3O9S

>  <Major_Isotope_Mass>
468.107675

>  <ALogP>
-1.0598

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04969

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYLYVXPHAQLXFG-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(NC1=CC=C(S(=O)(=O)NC2=NC=CC=C2)C=C1)C

>  <Precursor_InChI>
InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)

>  <Precursor_InChIKey>
CYLYVXPHAQLXFG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
291.0677

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 8.6602 4.4999 0.0 0
M  V30 15 C 9.5262 2.9999 0.0 0
M  V30 16 C 5.1961 4.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 5.4999 0.0 0
M  V30 21 C 8.6602 5.4999 0.0 0
M  V30 22 C 9.5262 3.9999 0.0 0
M  V30 23 C 5.1961 5.5 0.0 0
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 C 6.0621 6.0 0.0 0
M  V30 28 C 7.7942 5.9999 0.0 0
M  V30 29 C 4.3301 6.0 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 C 6.0621 6.9999 0.0 0
M  V30 33 C 4.3301 7.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 C 5.1961 7.5 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 14 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 20 28
M  V30 28 2 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 10 13
M  V30 42 2 15 22
M  V30 43 1 21 28
M  V30 44 1 23 27
M  V30 45 2 33 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@EDjQHnd\^QP@cIEDhhhhleDieLh\edhmGICGJbmfe`RZjBj@I`AhB`fJX@@@@ !BbOsW@gx@bGwW_Xc|u?q~Oxc|upI~Oxa}_`A~@Ha}uwvHo]]}bOrH?M_|bOq~O}\B_c~H_Wx@lGwW_]]}lOrH?M\BupI~Oxa}_`CW_Wx?upH

>  <Molecule Name>
BTM04970

>  <Molecule Name 2>
BTM04970

>  <InChI>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-19-7-3-5-15-8-9-18-17-6-2-1-4-16(17)12-20(27(28)37)26(18)25(15)19/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
UBRCGXOBPZWSJX-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)C=C3C4=C2C=CC=5C=CC=C(C54)C(C3O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
1.0164

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04970

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGZQLNASOQVQTD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)C=C3C4=C2C=CC=5C=CC=C(C54)C6C3O6

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H

>  <Precursor_InChIKey>
XGZQLNASOQVQTD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 C 8.6602 2.4999 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 8.6602 4.4999 0.0 0
M  V30 15 C 9.5262 2.9999 0.0 0
M  V30 16 C 5.1961 4.5 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 C 6.9282 5.4999 0.0 0
M  V30 21 C 9.5262 3.9999 0.0 0
M  V30 22 C 8.6602 5.4999 0.0 0
M  V30 23 C 10.3923 2.4999 0.0 0
M  V30 24 C 5.1961 5.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 7.7942 5.9999 0.0 0
M  V30 29 C 6.0621 6.0 0.0 0
M  V30 30 C 10.3923 4.4999 0.0 0
M  V30 31 C 11.2583 2.9999 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 11.2583 3.9999 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 1 8 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 2 14 22
M  V30 22 2 15 23
M  V30 23 1 16 24
M  V30 24 2 17 25
M  V30 25 1 17 26
M  V30 26 1 19 27
M  V30 27 2 20 28
M  V30 28 1 20 29
M  V30 29 2 21 30
M  V30 30 1 23 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 10 13
M  V30 42 1 15 21
M  V30 43 1 22 28
M  V30 44 2 24 29
M  V30 45 2 31 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@EDjQHalR^QP@cIEDhhhhleDhdieEbceMKICGBjmncghZjBj@I`@Z@JIjX@@@@ !B_`CW_Xc|u?q~Owx@bGwW_Wx@uwvH_]_|bOrH?M_|_c~H@gx?_`BH_Wx@lGu~@Ha}uwvH_X`BupJp?Hc|_c}~Oxa}uwwW_Xa}u?q~Oxa}uwt

>  <Molecule Name>
BTM04971

>  <Molecule Name 2>
BTM04971

>  <InChI>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)10-11-23(34)33-22(29(38)32-13-24(35)36)14-41-28-20-12-16-4-1-2-6-17(16)18-9-8-15-5-3-7-19(27(28)37)25(15)26(18)20/h1-9,12,21-22,27-28,37H,10-11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
PZXCOGFLSNREMF-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)C=C3C4=C2C=CC=5C=CC=C(C54)C(C3SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
1.0164

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04971

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGZQLNASOQVQTD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)C=C3C4=C2C=CC=5C=CC=C(C54)C6C3O6

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H

>  <Precursor_InChIKey>
XGZQLNASOQVQTD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 S 7.7942 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 6.9282 2.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 8.6602 2.5 0.0 0
M  V30 19 O 7.7942 4.0 0.0 0
M  V30 20 N 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmpq@FJsKTTuZCDpDYDdeDhildhiYUUSMUMS@@@ !Bb@JH_X`BbGvH@ha}_`BH@h`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM04972

>  <Molecule Name 2>
BTM04972

>  <InChI>
InChI=1S/C12H20BrN3O6S/c13-3-4-23-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

>  <InChiKey>
KRCAATCNVUMBSG-UHFFFAOYSA-N

>  <SMILES>
C(CBr)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20BrN3O6S

>  <Major_Isotope_Mass>
413.025618

>  <ALogP>
-1.7541

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04972

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAAZPARNPHGIKF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrCCBr

>  <Precursor_InChI>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

>  <Precursor_InChIKey>
PAAZPARNPHGIKF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.8679

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 9 11
M  V30 23 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkYR[efu{edRduZjjj``X`@@ !B_`CW@h`BbKu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}b@I~Owx?_`BHo]^}

>  <Molecule Name>
BTM04973

>  <Molecule Name 2>
BTM04973

>  <InChI>
InChI=1S/C14H16O8/c1-6(15)7-4-2-3-5-8(7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h2-5,9-12,14,16-18H,1H3,(H,19,20)

>  <InChiKey>
TTXFASNEMSFXCX-UHFFFAOYSA-N

>  <SMILES>
CC(C1=CC=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O8

>  <Major_Isotope_Mass>
312.084517

>  <ALogP>
-0.4997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04973

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JECYUBVRTQDVAT-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1=CC=CC=C1O)=O

>  <Precursor_InChI>
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3

>  <Precursor_InChIKey>
JECYUBVRTQDVAT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.598 2.25 0.0 0
M  V30 2 C -1.299 1.5 0.0 0
M  V30 3 O 0.0 2.25 0.0 0
M  V30 4 C -1.299 0.0 0.0 0
M  V30 5 C 1.299 1.5 0.0 0 CFG=1
M  V30 6 C 0.0 -0.75 0.0 0 CFG=1
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 2.598 2.25 0.0 0
M  V30 9 O 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 1.5 0.0 0
M  V30 11 C -1.299 -3.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0 CFG=2
M  V30 13 O -1.299 -4.5 0.0 0
M  V30 14 C -2.598 -2.25 0.0 0
M  V30 15 C 6.4951 1.5 0.0 0 CFG=2
M  V30 16 C 5.1961 3.75 0.0 0 CFG=2
M  V30 17 C -2.598 -5.25 0.0 0
M  V30 18 O -2.598 -0.75 0.0 0
M  V30 19 C -3.8971 -3.0 0.0 0
M  V30 20 C 7.7942 2.25 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0 CFG=1
M  V30 22 C 6.4951 4.5 0.0 0
M  V30 23 C 3.8971 4.5 0.0 0
M  V30 24 C -2.598 -6.75 0.0 0
M  V30 25 C -3.8971 -4.5 0.0 0
M  V30 26 O -5.1961 -2.25 0.0 0
M  V30 27 C 7.7942 3.75 0.0 0
M  V30 28 C 9.0932 1.5 0.0 0
M  V30 29 O 5.1961 -0.75 0.0 0
M  V30 30 C 7.7942 -0.75 0.0 0
M  V30 31 O -1.299 -7.5 0.0 0
M  V30 32 O -3.8971 -7.5 0.0 0
M  V30 33 O -5.1961 -5.25 0.0 0
M  V30 34 C 9.0932 0.0 0.0 0 CFG=1
M  V30 35 C 5.1961 -2.25 0.0 0
M  V30 36 C 10.3923 -0.75 0.0 0
M  V30 37 O 6.4951 -3.0 0.0 0
M  V30 38 C 3.8971 -3.0 0.0 0
M  V30 39 C 3.8971 -4.5 0.0 0
M  V30 40 C 2.3971 -3.0 0.0 0
M  V30 41 C 3.1471 -1.7009 0.0 0
M  V30 42 C 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 5 7
M  V30 7 1 5 8 CFG=3
M  V30 8 1 6 9 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 15 12
M  V30 15 1 16 12
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20 CFG=3
M  V30 20 1 21 15
M  V30 21 1 16 22
M  V30 22 1 16 23 CFG=1
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 20 28
M  V30 28 1 21 29 CFG=3
M  V30 29 1 21 30
M  V30 30 2 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 34 28
M  V30 34 1 29 35
M  V30 35 1 34 36 CFG=3
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 6 7
M  V30 43 1 19 25
M  V30 44 2 22 27
M  V30 45 1 30 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 6 12 15 16 21 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[PM@@@DACHicgo`R\bbRbrRbbTTTTrbabJZadUCBPuRutKUUUUUUUUMMUMUTwADhfb\WbJdL@@ !BrCu~W|`BrKwHo\c|_e?H@lb}_dA~Wtc|EpKHoY^}_dAWO[x@_e?H?Gy_e?qH@a\Be?rWo\b}_dCHo\b}_dB~PLc|r@KHo\b}_dCH@a|ieYA~P@

>  <Molecule Name>
BTM04974

>  <Molecule Name 2>
BTM04974

>  <InChI>
InChI=1S/C31H46O11/c1-6-31(4,5)30(38)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18-13-19(14-22(32)39-18)40-29-26(35)24(33)25(34)27(42-29)28(36)37/h7-8,11,15-16,18-21,23-27,29,33-35H,6,9-10,12-14H2,1-5H3,(H,36,37)/t15-,16-,18+,19+,20-,21-,23-,24?,25?,26?,27?,29?/m0/s1

>  <InChiKey>
HWTAWIHUBODUIP-RQQQKLTJSA-N

>  <SMILES>
C=12[C@H]([C@@H](OC(C(CC)(C)C)=O)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)[C@H](C=C2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H46O11

>  <Major_Isotope_Mass>
594.304012

>  <ALogP>
-0.5809

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04974

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYMZZMVNJRMUDD-HGQWONQESA-N

>  <Precursor_SMILE>
C=12[C@H]([C@@H](OC(C(CC)(C)C)=O)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)O)[C@H](C=C2)C

>  <Precursor_InChI>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <Precursor_InChIKey>
RYMZZMVNJRMUDD-HGQWONQESA-N

>  <Precursor_Major_Isotope_Mass>
418.2719

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.598 3.75 0.0 0
M  V30 2 O -1.098 3.75 0.0 0
M  V30 3 O -4.098 3.75 0.0 0
M  V30 4 O -2.598 2.25 0.0 0
M  V30 5 O -2.598 5.25 0.0 0
M  V30 6 C -1.299 1.5 0.0 0 CFG=1
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 1.299 1.5 0.0 0 CFG=2
M  V30 11 O 0.0 -2.25 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 2.598 2.25 0.0 0
M  V30 14 C 3.8971 1.5 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0 CFG=2
M  V30 16 C 6.4951 1.5 0.0 0 CFG=2
M  V30 17 C 5.1961 3.75 0.0 0 CFG=2
M  V30 18 C 7.7942 2.25 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0 CFG=1
M  V30 20 C 6.4951 4.5 0.0 0
M  V30 21 C 3.8971 4.5 0.0 0
M  V30 22 C 7.7942 3.75 0.0 0
M  V30 23 C 9.0932 1.5 0.0 0
M  V30 24 O 5.1961 -0.75 0.0 0
M  V30 25 C 7.7942 -0.75 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0 CFG=1
M  V30 27 C 5.1961 -2.25 0.0 0
M  V30 28 C 10.3923 -0.75 0.0 0
M  V30 29 O 6.4951 -3.0 0.0 0
M  V30 30 C 3.8971 -3.0 0.0 0
M  V30 31 C 3.8971 -4.5 0.0 0
M  V30 32 C 2.3971 -3.0 0.0 0
M  V30 33 C 3.1471 -1.7009 0.0 0
M  V30 34 C 2.598 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 15 14 CFG=1
M  V30 15 1 16 15
M  V30 16 1 17 15
M  V30 17 1 16 18 CFG=3
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 1 17 21 CFG=1
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 19 25
M  V30 25 1 26 23
M  V30 26 1 24 27
M  V30 27 1 26 28 CFG=3
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 10 12
M  V30 35 2 20 22
M  V30 36 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 10 15 16 17 19 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRPAH@HDLBEMNc`@cIIChdhbeEEEEJlhYEIieTMLmUTuUUTuTuUMqQIDxoDDdiM@@ !BeQA_JWx?b@KWo]_|_c?Wo]^}u?q~Owx?bKu~Oxb}u{u~Oxc|_c?W?M^}bKu~@Hb}bOrH@hb}bKu~@Hc|WrfUDGx@

>  <Molecule Name>
BTM04975

>  <Molecule Name 2>
BTM04975

>  <InChI>
InChI=1S/C25H38O8S/c1-6-25(4,5)24(27)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18-13-19(14-22(26)31-18)33-34(28,29)30/h7-8,11,15-16,18-21,23H,6,9-10,12-14H2,1-5H3,(H,28,29,30)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <InChiKey>
HTLRRPOWXCYURF-HGQWONQESA-N

>  <SMILES>
C=12[C@H]([C@@H](OC(C(CC)(C)C)=O)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)OS(O)(=O)=O)[C@H](C=C2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H38O8S

>  <Major_Isotope_Mass>
498.228739

>  <ALogP>
1.015

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04975

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RYMZZMVNJRMUDD-HGQWONQESA-N

>  <Precursor_SMILE>
C=12[C@H]([C@@H](OC(C(CC)(C)C)=O)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)O)[C@H](C=C2)C

>  <Precursor_InChI>
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <Precursor_InChIKey>
RYMZZMVNJRMUDD-HGQWONQESA-N

>  <Precursor_Major_Isotope_Mass>
418.2719

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkMzdwKMkvnkBUEKUUUT@ESP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@M?sW?S_|?`CW?P

>  <Molecule Name>
BTM04976

>  <Molecule Name 2>
BTM04976

>  <InChI>
InChI=1S/C15H18O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15,18-20H,3,6H2,(H,16,17)(H,21,22)

>  <InChiKey>
CRPJAKFIDGRHLV-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1CCC(=O)O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04976

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1CCC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

>  <Precursor_InChIKey>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkN{dTtRbfRtJTRVDjkVjjjij@B`@@ !BRCuH?Gy_UswHw_x?R@J~wu_]rMuHwU_|_e}~PE_]U?qWwY]|_a~Wg[]}`W?WWP

>  <Molecule Name>
BTM04977

>  <Molecule Name 2>
BTM04977

>  <InChI>
InChI=1S/C15H18O9/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-2,4-5,10-13,15-16,18-20H,3,6H2,(H,21,22)

>  <InChiKey>
FCLXAKKPEQUMFK-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.538

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04977

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1CCC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

>  <Precursor_InChIKey>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpQw`AFRRGQIYIRRej@Bi`@@ !BRf@@j_y?M{pH?]A|_g~Ho]B}_g?po[y?|KwpoKy?

>  <Molecule Name>
BTM04978

>  <Molecule Name 2>
BTM04978

>  <InChI>
InChI=1S/C9H10O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-2,4-5H,3,6H2,(H,10,11)(H,12,13,14)

>  <InChiKey>
YKAVCSNFDHAGEG-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1CCC(=O)O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
0.8714

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04978

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1CCC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

>  <Precursor_InChIKey>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 7.7942 -2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 O 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`P@B@PsrSZvlkv\uST@D@@@ !B?dAH?E^BUsuW`oy@UsuW`e\}U?r~Gy]]MpLA_u_]

>  <Molecule Name>
BTM04979

>  <Molecule Name 2>
BTM04979

>  <InChI>
InChI=1S/C11H13NO4/c13-9-4-1-8(2-5-9)3-6-10(14)12-7-11(15)16/h1-2,4-5,13H,3,6-7H2,(H,12,14)(H,15,16)

>  <InChiKey>
KPKFTTASECYTCL-UHFFFAOYSA-N

>  <SMILES>
C1=CC(=CC=C1CCC(=O)NCC(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H13NO4

>  <Major_Isotope_Mass>
223.084458

>  <ALogP>
0.4276

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04979

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC(=CC=C1CCC(=O)O)O

>  <Precursor_InChI>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

>  <Precursor_InChIKey>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 O -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -3.4641 -0.4999 0.0 0
M  V30 23 C -4.3301 0.0 0.0 0
M  V30 24 C -3.4641 -1.4999 0.0 0
M  V30 25 C -5.1961 -0.4999 0.0 0
M  V30 26 C -4.3301 -1.9999 0.0 0
M  V30 27 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 9 11
M  V30 28 1 19 21
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmw@H@@HIrVkYR[efu~UoeQJRVZvjjjj@H`@`@@ !B_`CW@h`BbKu~`O@BupJH?Ha}_hA~@Gx?bOrH_Xc|_c~H_Tb}b@K~wxa}b@K~Oxa}bGw~Op

>  <Molecule Name>
BTM04980

>  <Molecule Name 2>
BTM04980

>  <InChI>
InChI=1S/C19H20O8/c20-14-15(21)17(18(23)24)27-19(16(14)22)25-10-11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,14-17,19-22H,10H2,(H,23,24)

>  <InChiKey>
GJUFVDTWWDQWAL-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC(=C1)OC2=CC=CC=C2)COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20O8

>  <Major_Isotope_Mass>
376.115818

>  <ALogP>
1.2684

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04980

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGANAERDZBAECK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC(=C1)OC2=CC=CC=C2)CO

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

>  <Precursor_InChIKey>
KGANAERDZBAECK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 O -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 C -3.4641 -0.4999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 11 13
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fleAR@HHpSP@cIICeDeMhdeFbeZh@b@@@@@ !BbscTNOB}m{wp_OB}|Gq~_?C}|Kwp_Gz?|Gwp_Gy?|Gwp_Wy?

>  <Molecule Name>
BTM04981

>  <Molecule Name 2>
BTM04981

>  <InChI>
InChI=1S/C13H12O5S/c14-19(15,16)17-10-11-5-4-8-13(9-11)18-12-6-2-1-3-7-12/h1-9H,10H2,(H,14,15,16)

>  <InChiKey>
FRISFVKTNOLOSP-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=CC(=C1)OC2=CC=CC=C2)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H12O5S

>  <Major_Isotope_Mass>
280.040544

>  <ALogP>
2.8643

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04981

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KGANAERDZBAECK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=CC(=C1)OC2=CC=CC=C2)CO

>  <Precursor_InChI>
InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2

>  <Precursor_InChIKey>
KGANAERDZBAECK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
200.0837

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 0.866 -2.0 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 C 5.1961 -0.4999 0.0 0
M  V30 14 O 1.732 1.4999 0.0 0
M  V30 15 C 0.0 1.5 0.0 0
M  V30 16 C 0.0 -1.5 0.0 0
M  V30 17 C 0.866 -3.0 0.0 0
M  V30 18 C 5.1961 -1.4999 0.0 0
M  V30 19 C 1.732 2.5 0.0 0
M  V30 20 O -0.866 1.0 0.0 0
M  V30 21 C 0.0 2.4999 0.0 0
M  V30 22 C -0.866 -2.0 0.0 0
M  V30 23 C 0.0 -3.5 0.0 0
M  V30 24 C 2.598 2.9999 0.0 0
M  V30 25 C 0.866 3.0 0.0 0
M  V30 26 O -0.866 3.0 0.0 0
M  V30 27 C -0.866 -3.0 0.0 0
M  V30 28 O 3.4641 2.4999 0.0 0
M  V30 29 O 2.598 4.0 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 7 10
M  V30 31 1 13 18
M  V30 32 1 21 25
M  V30 33 1 23 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghPI@@@BIKLimckdfYee[gY^webPrHhYiYjPjB`J`jFh`@@ !B_`CW_Ha|u{u~@Gx@bKu~Oxa|uwrH_Ha|BOuWoWx@u{vHoWx?M?r~_}]|uwpHOU^}u{wWoXa|_c~~Op

>  <Molecule Name>
BTM04982

>  <Molecule Name 2>
BTM04982

>  <InChI>
InChI=1S/C21H18O9/c22-13-11-8-4-5-9-12(11)28-17(10-6-2-1-3-7-10)18(13)29-21-16(25)14(23)15(24)19(30-21)20(26)27/h1-9,14-16,19,21,23-25H,(H,26,27)

>  <InChiKey>
VEKBKNOLQIUOFC-UHFFFAOYSA-N

>  <SMILES>
C=1(C2=CC=CC=C2)OC=3C(=CC=CC3)C(C1OC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O9

>  <Major_Isotope_Mass>
414.095082

>  <ALogP>
1.8505

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04982

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HVQAJTFOCKOKIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C2=CC=CC=C2)OC=3C(=CC=CC3)C(C1O)=O

>  <Precursor_InChI>
InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H

>  <Precursor_InChIKey>
HVQAJTFOCKOKIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAp@@HIrVkIMrsZJpeIruUUUP@T@@@ !BUpIWoWy@R@JW@kx@U{w~`D`BepIW@lb}_dAH@db}odAH@d`B_hAHoP

>  <Molecule Name>
BTM04983

>  <Molecule Name 2>
BTM04983

>  <InChI>
InChI=1S/C14H18O7/c1-7-3-2-4-8(5-7)6-20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-5,9-12,14-17H,6H2,1H3,(H,18,19)

>  <InChiKey>
SKNQXQUDBBGGRU-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC(=CC=C1)C)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O7

>  <Major_Isotope_Mass>
298.105253

>  <ALogP>
0.067

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04983

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJCKHVUTVOPLBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC(=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
JJCKHVUTVOPLBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklB`HSB@HrRPyQIQ]Vj@B@@ !BKthVPGwW@Gx?_gwWOw{|u{wWo]_|us}~

>  <Molecule Name>
BTM04984

>  <Molecule Name 2>
BTM04984

>  <InChI>
InChI=1S/C8H10O4S/c1-7-3-2-4-8(5-7)6-12-13(9,10)11/h2-5H,6H2,1H3,(H,9,10,11)

>  <InChiKey>
VSHUISOBZGAWKI-UHFFFAOYSA-N

>  <SMILES>
O(CC1=CC(=CC=C1)C)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O4S

>  <Major_Isotope_Mass>
202.02998

>  <ALogP>
1.6629

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04984

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JJCKHVUTVOPLBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=CC(=CC=C1)C

>  <Precursor_InChI>
InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

>  <Precursor_InChIKey>
JJCKHVUTVOPLBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
122.0731

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 O 4.0814 -3.2537 0.0 0
M  V30 10 C 6.4951 -3.0 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 4.6915 -4.624 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 6.1833 -4.4672 0.0 0
M  V30 15 C 3.3925 -5.3739 0.0 0
M  V30 16 C 4.6915 -6.1239 0.0 0
M  V30 17 O 7.187 -5.5819 0.0 0
M  V30 18 C 6.7235 -7.0085 0.0 0
M  V30 19 O 5.2562 -7.3204 0.0 0
M  V30 20 C 7.7272 -8.1232 0.0 0
M  V30 21 C 4.7927 -8.7469 0.0 0
M  V30 22 O 9.1944 -7.8113 0.0 0
M  V30 23 C 7.2636 -9.5498 0.0 0
M  V30 24 C 3.3255 -9.0588 0.0 0
M  V30 25 C 5.7964 -9.8617 0.0 0
M  V30 26 O 8.2673 -10.6645 0.0 0
M  V30 27 O 2.3218 -7.9441 0.0 0
M  V30 28 O 2.862 -10.4854 0.0 0
M  V30 29 O 5.3329 -11.2882 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 11 13
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk`h@L@PHJZsWl~QQISQISSEQJJYQJMjsQmTDDUUUUSQP@@ !BuwwW@gx?_`BH_]\Bb@IoiWx@_`@SfH`B[~k[R}mTiVB_Ill{Y^B_ImPDwrYKNvW`Y^Aj[y|fgzX

>  <Molecule Name>
BTM04985

>  <Molecule Name 2>
BTM04985

>  <InChI>
InChI=1S/C18H23NO10/c1-18(2)14(7-5-4-6-8(12(7)29-18)26-17(25)19-3)28-16-11(22)9(20)10(21)13(27-16)15(23)24/h4-6,9-11,13-14,16,20-22H,1-3H3,(H,19,25)(H,23,24)

>  <InChiKey>
JAUPTGQCXVSCAD-UHFFFAOYSA-N

>  <SMILES>
C=12OC(C)(C)C(C1C=CC=C2OC(=O)NC)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23NO10

>  <Major_Isotope_Mass>
413.132196

>  <ALogP>
-0.0112

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04985

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHSUJRQZTQNSLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12OC(C)(C)C(C1C=CC=C2OC(=O)NC)O

>  <Precursor_InChI>
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)

>  <Precursor_InChIKey>
RHSUJRQZTQNSLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.1001

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6542 -5.27 0.0 0
M  V30 2 O 8.3423 -3.8028 0.0 0
M  V30 3 O 8.9661 -6.7373 0.0 0
M  V30 4 O 7.187 -5.5819 0.0 0
M  V30 5 O 10.1214 -4.9582 0.0 0
M  V30 6 C 6.1833 -4.4672 0.0 0 CFG=2
M  V30 7 C 6.4952 -3.0 0.0 0
M  V30 8 C 4.6915 -4.624 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 7.7942 -2.25 0.0 0
M  V30 11 O 4.0814 -3.2537 0.0 0
M  V30 12 C 3.3925 -5.3739 0.0 0
M  V30 13 C 4.6915 -6.1239 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 O 3.8971 0.0 0.0 0
M  V30 17 C 6.4952 0.0 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 2.598 -2.25 0.0 0
M  V30 20 N 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmar@LpQ`boI@DYIH]EEHeYmLIS`kUPUADuDJT@@ !B}L^pPbn{iRCjGrBeTz]~_?A|SJ^{J{lT|Gwp_Wy?|Gsp__A|_g?p_P

>  <Molecule Name>
BTM04986

>  <Molecule Name 2>
BTM04986

>  <InChI>
InChI=1S/C12H15NO7S/c1-12(2)10(20-21(15,16)17)7-5-4-6-8(9(7)19-12)18-11(14)13-3/h4-6,10H,1-3H3,(H,13,14)(H,15,16,17)

>  <InChiKey>
AOTMTYIASVQVJB-UHFFFAOYSA-N

>  <SMILES>
C=12OC(C)(C)C(C1C=CC=C2OC(=O)NC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO7S

>  <Major_Isotope_Mass>
317.056923

>  <ALogP>
1.5847

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04986

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHSUJRQZTQNSLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=12OC(C)(C)C(C1C=CC=C2OC(=O)NC)O

>  <Precursor_InChI>
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)

>  <Precursor_InChIKey>
RHSUJRQZTQNSLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
237.1001

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 O 9.0932 0.0 0.0 0
M  V30 18 C 6.4951 0.0 0.0 0
M  V30 19 C 5.1961 -2.25 0.0 0
M  V30 20 C 9.0932 1.4999 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 1.299 1.5 0.0 0
M  V30 26 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HIrVkAGOHiheELeihdbdhIRRmUUUPPQTt@@@ !BOwz}uwvH@hc__gwpo]]}bOrHwwx?_`A~_Xc|bOsWoX`@_`A~?H`BupA~?H`@_`KW?H`

>  <Molecule Name>
BTM04987

>  <Molecule Name 2>
BTM04987

>  <InChI>
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)

>  <InChiKey>
KYERCTIKYSSKPA-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(O)=O)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
-0.427

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04987

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=C(CCC(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{@h@@HIrVkN[OHiheELehThdidIU^mUUUST@QT@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c}~@C\}uwpwO]]|_k|wOS\}uwq~os\}Mst

>  <Molecule Name>
BTM04988

>  <Molecule Name 2>
BTM04988

>  <InChI>
InChI=1S/C16H20O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16-17,19-21H,3,5H2,1H3,(H,22,23)

>  <InChiKey>
AYERCAHOIYERGD-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20O10

>  <Major_Isotope_Mass>
372.105647

>  <ALogP>
-0.427

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04988

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=C(CCC(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 O 5.0621 -2.9999 0.0 0
M  V30 3 O 7.0621 -3.0 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 6.0621 -4.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 O 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAr@HHpPPX`BLddNbbRJRbcKTDDUL@@@ !BPA[JKwx@u{vH?Gx@bGwW@h`Bb@KWoXa}b@JHoXc|_`BHoP

>  <Molecule Name>
BTM04989

>  <Molecule Name 2>
BTM04989

>  <InChI>
InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15)

>  <InChiKey>
UMCDODPBPQMWQP-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(O)=O)C=CC1OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O7S

>  <Major_Isotope_Mass>
276.030374

>  <ALogP>
0.9824

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04989

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=C(CCC(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 C -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiaP@B@PqtTfumYVvwfjZ`BJ@@@ !B_`BH@m\Bu{wW?Gx@u{wW?M^}u?q~O}^}u{wW?Gx?u{wWoP

>  <Molecule Name>
BTM04990

>  <Molecule Name 2>
BTM04990

>  <InChI>
InChI=1S/C12H15NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2,4,6,14H,3,5,7H2,1H3,(H,13,15)(H,16,17)

>  <InChiKey>
WBTMHMFTUQQMFD-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CCC(=O)NCC(O)=O)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO5

>  <Major_Isotope_Mass>
253.095023

>  <ALogP>
0.5386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04990

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C=C(CCC(O)=O)C=CC1O)C

>  <Precursor_InChI>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

>  <Precursor_InChIKey>
BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
196.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.3058 -0.0932 0.0 0
M  V30 2 C 10.3923 -0.5 0.0 0
M  V30 3 C 11.9749 -0.8364 0.0 0
M  V30 4 C 10.4968 -1.4945 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 11.4749 -1.7024 0.0 0
M  V30 7 C 9.7536 -2.1636 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 S 7.7942 0.0 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 4 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgHq@JZ|MpV}Wl@PHHrQQIEIQJJ[IJJVXiSMUULuTuM@@@ !Bwk}`ZjCEq}Mtavios{KGt|~rq}OOlgX?q}NP}\_S]c?OlgX?q}OGt|~rs{IvOwD@q}MvO|~r

>  <Molecule Name>
BTM04991

>  <Molecule Name 2>
BTM04991

>  <InChI>
InChI=1S/C16H24N4O6S2/c1-9-12(28-8-19-9)4-5-27-7-11(15(24)18-6-14(22)23)20-13(21)3-2-10(17)16(25)26/h8,10-11H,2-7,17H2,1H3,(H,18,24)(H,20,21)(H,22,23)(H,25,26)

>  <InChiKey>
UJUSHWQTDSVMET-UHFFFAOYSA-N

>  <SMILES>
S1C=NC(C)=C1CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H24N4O6S2

>  <Major_Isotope_Mass>
432.113726

>  <ALogP>
-1.764

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM04991

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCLITLDOTJTVDJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
S1C=NC(C)=C1CCCl

>  <Precursor_InChI>
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

>  <Precursor_InChIKey>
PCLITLDOTJTVDJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.0065

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.7084 -2.054 0.0 0
M  V30 2 N 5.4515 -1.3848 0.0 0 CHG=1
M  V30 3 O 6.4026 -1.6939 0.0 0 CHG=-1
M  V30 4 C 5.2436 -0.4067 0.0 0
M  V30 5 N 5.9128 0.3364 0.0 0
M  V30 6 N 4.3301 0.0 0.0 0
M  V30 7 C 5.4128 1.2024 0.0 0
M  V30 8 C 4.4346 0.9945 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 1.732 1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 1.732 2.5 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 0.0 1.5 0.0 0
M  V30 19 O 2.598 3.0 0.0 0
M  V30 20 C 0.866 3.0 0.0 0
M  V30 21 C -0.866 1.0 0.0 0
M  V30 22 C 0.0 2.5 0.0 0
M  V30 23 O 0.866 4.0 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 O -1.732 1.5 0.0 0
M  V30 26 O -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 2 7 8
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{phBHDhABkNRwhypeGYEMDhUDeDeMLhf\sUijjjjjjZX@@ !BIdB`zcnTC`B_FT?RoPbMSs?Qd~bMSs?QO}EMsyLXcT|?L]IP_sFMSyLXTqcLIs|qOsD

>  <Molecule Name>
BTM04992

>  <Molecule Name 2>
BTM04992

>  <InChI>
InChI=1S/C13H19N3O10/c1-24-5-6(4-15-3-2-14-13(15)16(22)23)25-12-9(19)7(17)8(18)10(26-12)11(20)21/h2-3,6-10,12,17-19H,4-5H2,1H3,(H,20,21)

>  <InChiKey>
AGTMQQNYEJNPKI-UHFFFAOYSA-N

>  <SMILES>
COCC(OC1OC(C(O)=O)C(C(C1O)O)O)CN2C=CN=C2[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H19N3O10

>  <Major_Isotope_Mass>
377.107044

>  <ALogP>
-1.3125

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04992

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCC(O)CN1C=CN=C1[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3

>  <Precursor_InChIKey>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.0749

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 N 1.732 1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 1.6275 2.4945 0.0 0
M  V30 13 C 0.8185 1.0932 0.0 0
M  V30 14 N 2.3706 3.1636 0.0 0 CHG=1
M  V30 15 N 0.6493 2.7024 0.0 0
M  V30 16 C 0.1493 1.8364 0.0 0
M  V30 17 O 3.3217 2.8546 0.0 0
M  V30 18 O 2.1627 4.1418 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiqrBIV]AFBBCD@QZX}ddatRRfbT]yZjjjUjEJ@@ !Bva|O[PBNDq`lItuO@Hx?tUIPST?@qgtHALlN@ERDfU}`z`

>  <Molecule Name>
BTM04993

>  <Molecule Name 2>
BTM04993

>  <InChI>
InChI=1S/C7H11N3O7S/c1-16-5-6(17-18(13,14)15)4-9-3-2-8-7(9)10(11)12/h2-3,6H,4-5H2,1H3,(H,13,14,15)

>  <InChiKey>
FEKBJXIZPQTUDS-UHFFFAOYSA-N

>  <SMILES>
COCC(OS(O)(=O)=O)CN1C=CN=C1[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H11N3O7S

>  <Major_Isotope_Mass>
281.031771

>  <ALogP>
0.2834

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04993

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COCC(O)CN1C=CN=C1[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3

>  <Precursor_InChIKey>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
201.0749

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAr@NRLFJ\`kDfUuefvZLmz@BjjjZH@@ !BrKuH@gy_RKuHoWy_rKuH@kx@rCuH@gy_bOq~PL`}RCuW@d`Br@H

>  <Molecule Name>
BTM04994

>  <Molecule Name 2>
BTM04994

>  <InChI>
InChI=1S/C12H13IO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
JDROCSGCMQVIRT-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1OC2OC(C(O)C(O)C2O)C(O)=O)I

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13IO7

>  <Major_Isotope_Mass>
395.970601

>  <ALogP>
0.3386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04994

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSMDINRNYYEDRN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1O)I

>  <Precursor_InChI>
InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

>  <Precursor_InChIKey>
VSMDINRNYYEDRN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.9385

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1447 7.3902 0.0 0
M  V30 2 C 4.738 6.4767 0.0 0
M  V30 3 O 3.7435 6.3721 0.0 0
M  V30 4 C 5.3258 5.6676 0.0 0
M  V30 5 O 4.919 4.7541 0.0 0
M  V30 6 C 6.3203 5.7722 0.0 0
M  V30 7 C 5.5068 3.9451 0.0 0
M  V30 8 O 6.727 6.6857 0.0 0
M  V30 9 C 6.9081 4.9631 0.0 0
M  V30 10 O 5.1001 3.0315 0.0 0
M  V30 11 C 6.5013 4.0496 0.0 0
M  V30 12 O 7.9026 5.0677 0.0 0
M  V30 13 C 5.6879 2.2225 0.0 0
M  V30 14 O 7.0891 3.2406 0.0 0
M  V30 15 C 5.2811 1.309 0.0 0
M  V30 16 C 6.6824 2.327 0.0 0
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 C 5.8689 0.5 0.0 0
M  V30 19 C 7.2702 1.518 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 3.4641 1.5 0.0 0
M  V30 22 C 6.8634 0.6045 0.0 0
M  V30 23 C 5.2811 -0.309 0.0 0
M  V30 24 C 3.4641 -0.4999 0.0 0
M  V30 25 C 2.598 0.9999 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 N 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 9 11
M  V30 31 1 19 22
M  V30 32 1 20 23
M  V30 33 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghXA@@E`DBNIMKClbfbTTrVfbTTrNR`bbUVSPtsUUUTD@DASQ@@@ !BiQ|Tn}~YJ?be{{|YEKo_VRoxi^~eG~h`wydk~H@f_w{jHNh`iR@knx@fits_Im|fj{o_qbn{za?_q`

>  <Molecule Name>
BTM04995

>  <Molecule Name 2>
BTM04995

>  <InChI>
InChI=1S/C21H21NO8/c1-9(23)22-12-5-6-13-11(8-12)7-10-3-2-4-14(15(10)13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h2-6,8,16-19,21,24-26H,7H2,1H3,(H,22,23)(H,27,28)

>  <InChiKey>
RHMJGMQRWHFYEU-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C3=C(CC2C=CC1)C=C(NC(=O)C)C=C3)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H21NO8

>  <Major_Isotope_Mass>
415.126717

>  <ALogP>
0.9022

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04995

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LAMHNIXDQRUHBE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C3=C(CC2C=CC1)C=C(NC(=O)C)C=C3

>  <Precursor_InChI>
InChI=1S/C15H13NO2/c1-9(17)16-12-5-6-13-11(8-12)7-10-3-2-4-14(18)15(10)13/h2-6,8,18H,7H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
LAMHNIXDQRUHBE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
239.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.1335 -1.5396 0.0 0
M  V30 2 C 7.017 -2.5448 0.0 0
M  V30 3 C 5.5881 -2.0806 0.0 0
M  V30 4 C 7.3293 -4.0144 0.0 0
M  V30 5 C 4.4716 -3.0859 0.0 0
M  V30 6 C 5.2758 -0.611 0.0 0
M  V30 7 C 6.2129 -5.0197 0.0 0
M  V30 8 F 3.1107 -2.6784 0.0 0
M  V30 9 C 4.784 -4.5554 0.0 0
M  V30 10 N 6.2811 0.5054 0.0 0
M  V30 11 C 3.9033 0.0 0.0 0
M  V30 12 O 5.5299 1.8065 0.0 0
M  V30 13 C 4.0603 1.4941 0.0 0
M  V30 14 C 2.6022 -0.7511 0.0 0
M  V30 15 C 2.9438 2.4994 0.0 0
M  V30 16 O 2.5682 -2.2252 0.0 0
M  V30 17 N 1.3011 0.0 0.0 0
M  V30 18 C 0.0 -0.7511 0.0 0 CFG=2
M  V30 19 C -1.4511 -0.3623 0.0 0
M  V30 20 C -0.3888 -2.2023 0.0 0 CFG=2
M  V30 21 O -2.2023 0.9387 0.0 0
M  V30 22 N -1.84 -1.8135 0.0 0
M  V30 23 S -0.3102 -3.7027 0.0 0
M  V30 24 C -2.6583 -3.0735 0.0 0 CFG=2
M  V30 25 C -1.7128 -4.2411 0.0 0
M  V30 26 C -4.1586 -3.1521 0.0 0
M  V30 27 C -2.7751 -5.3034 0.0 0
M  V30 28 C -1.3239 -5.6922 0.0 0
M  V30 29 O -4.8406 -4.4908 0.0 0
M  V30 30 O -4.9768 -1.8921 0.0 0
M  V30 31 C -6.4772 -1.9707 0.0 0
M  V30 32 O -7.2954 -0.7107 0.0 0
M  V30 33 C -7.1592 -3.3094 0.0 0
M  V30 34 C -8.7958 -0.7894 0.0 0
M  V30 35 O -6.341 -4.5694 0.0 0
M  V30 36 C -8.6596 -3.388 0.0 0
M  V30 37 C -9.614 0.4705 0.0 0
M  V30 38 C -9.4778 -2.128 0.0 0
M  V30 39 O -9.3416 -4.7267 0.0 0
M  V30 40 O -8.9319 1.8092 0.0 0
M  V30 41 O -11.1143 0.3919 0.0 0
M  V30 42 O -10.9782 -2.2066 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 18 17 CFG=1
M  V30 18 1 18 19
M  V30 19 1 20 18
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 24 22
M  V30 24 1 23 25
M  V30 25 1 24 26 CFG=3
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 7 9
M  V30 43 1 12 13
M  V30 44 1 20 22
M  V30 45 1 24 25
M  V30 46 1 36 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeW\ML@I@jmOBckodV^QYPHcbPZBLbbbTTjfTJbbrRbeTRbfTS@fafUWPvMLADMMMTuUSUUUMEUaDlet`@ !BrBGBIKJ{rBG}@L`apbRrn{KxE{ZSSOFhdyN{ldZgitZSdwzWew{Ldy]~I{hg~[tkAR^sh{Ol{KOgJPTg[OMgj_dgX?PEi~rsYzggjZcf~R_yIp

>  <Molecule Name>
BTM04996

>  <Molecule Name 2>
BTM04996

>  <InChI>
InChI=1S/C25H25ClFN3O11S/c1-7-10(12(29-41-7)11-8(26)5-4-6-9(11)27)19(34)28-13-20(35)30-18(25(2,3)42-21(13)30)23(38)40-24-16(33)14(31)15(32)17(39-24)22(36)37/h4-6,13-18,21,24,31-33H,1-3H3,(H,28,34)(H,36,37)/t13-,14?,15?,16?,17?,18+,21-,24?/m1/s1

>  <InChiKey>
QPEGKMRANVGYIT-KBYWAAQNSA-N

>  <SMILES>
N12[C@H](SC([C@@H]1C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)(C)C)[C@@H](C2=O)NC(C=4C(=NOC4C)C=5C(Cl)=CC=CC5F)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H25ClFN3O11S

>  <Major_Isotope_Mass>
629.088236

>  <ALogP>
1.348

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04996

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UIOFUWFRIANQPC-JKIFEVAISA-N

>  <Precursor_SMILE>
N12[C@H](SC([C@@H]1C(=O)O)(C)C)[C@@H](C2=O)NC(C=3C(=NOC3C)C=4C(Cl)=CC=CC4F)=O

>  <Precursor_InChI>
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

>  <Precursor_InChIKey>
UIOFUWFRIANQPC-JKIFEVAISA-N

>  <Precursor_Major_Isotope_Mass>
453.0561

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.4306 6.2685 0.0 0
M  V30 2 C 14.892 4.8654 0.0 0
M  V30 3 C 13.4076 4.6303 0.0 0
M  V30 4 C 15.8379 3.6974 0.0 0
M  V30 5 C 12.8689 3.2271 0.0 0
M  V30 6 C 12.4617 5.7983 0.0 0
M  V30 7 C 15.2993 2.2942 0.0 0
M  V30 8 F 11.4708 2.9723 0.0 0
M  V30 9 C 13.8148 2.0591 0.0 0
M  V30 10 N 12.8507 7.25 0.0 0
M  V30 11 C 10.9608 5.7196 0.0 0
M  V30 12 O 11.5902 8.0686 0.0 0
M  V30 13 C 10.4222 7.1228 0.0 0
M  V30 14 C 10.1422 4.4591 0.0 0
M  V30 15 C 8.9704 7.5118 0.0 0
M  V30 16 O 10.7814 3.1298 0.0 0
M  V30 17 N 8.6413 4.5378 0.0 0
M  V30 18 C 7.8227 3.2773 0.0 0 CFG=2
M  V30 19 C 6.3526 2.9648 0.0 0
M  V30 20 C 8.1352 1.8072 0.0 0 CFG=2
M  V30 21 O 5.0921 3.7834 0.0 0
M  V30 22 N 6.6651 1.4947 0.0 0
M  V30 23 S 8.8867 0.5056 0.0 0
M  V30 24 C 6.508 0.0 0.0 0 CFG=2
M  V30 25 C 7.881 -0.6113 0.0 0
M  V30 26 C 5.2064 -0.7514 0.0 0
M  V30 27 C 7.4166 -2.0406 0.0 0
M  V30 28 C 8.8867 -1.7281 0.0 0
M  V30 29 O 5.2064 -2.2544 0.0 0
M  V30 30 N 3.9048 0.0 0.0 0
M  V30 31 C 2.6032 -0.7514 0.0 0
M  V30 32 C 1.3016 0.0 0.0 0
M  V30 33 O 1.3016 1.5029 0.0 0
M  V30 34 O 0.0 -0.7514 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 18 17 CFG=1
M  V30 18 1 18 19
M  V30 19 1 20 18
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 24 22
M  V30 24 1 23 25
M  V30 25 1 24 26 CFG=3
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 7 9
M  V30 35 1 12 13
M  V30 36 1 20 22
M  V30 37 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZRFL@I@jkmOBc`XPHcbPZBLbbbTTjfTJbbrRbeRc@fafUWPtADMMMTuUSTqUaDlet`@ !BrBGBIKJ{rBG}@L`apbRrn{KxE{ZSSOFhdyN{ldZgitZSdwzWew{Ldy]~I{hg~[tkAR^sh{Ol{KOgJPTgyrfc}@Tg

>  <Molecule Name>
BTM04997

>  <Molecule Name 2>
BTM04997

>  <InChI>
InChI=1S/C21H20ClFN4O6S/c1-8-12(14(26-33-8)13-9(22)5-4-6-10(13)23)17(30)25-15-19(32)27-16(18(31)24-7-11(28)29)21(2,3)34-20(15)27/h4-6,15-16,20H,7H2,1-3H3,(H,24,31)(H,25,30)(H,28,29)/t15-,16+,20-/m1/s1

>  <InChiKey>
DUPHBVPJTILROV-GQIGUUNPSA-N

>  <SMILES>
N12[C@H](SC([C@@H]1C(=O)NCC(O)=O)(C)C)[C@@H](C2=O)NC(C=3C(=NOC3C)C=4C(Cl)=CC=CC4F)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20ClFN4O6S

>  <Major_Isotope_Mass>
510.077611

>  <ALogP>
2.3136

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04997

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UIOFUWFRIANQPC-JKIFEVAISA-N

>  <Precursor_SMILE>
N12[C@H](SC([C@@H]1C(=O)O)(C)C)[C@@H](C2=O)NC(C=3C(=NOC3C)C=4C(Cl)=CC=CC4F)=O

>  <Precursor_InChI>
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

>  <Precursor_InChIKey>
UIOFUWFRIANQPC-JKIFEVAISA-N

>  <Precursor_Major_Isotope_Mass>
453.0561

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.9282 -0.4999 0.0 0
M  V30 22 O -6.0621 -1.9999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`H@I@PSfkIjdwKMkvmnIT\mUUUPAET@@@ !Bu{wW@gx?bGwWoWx?u?q~Oxb}u{wWoXc|_c}~@Hb}bOrH@gx@bKvH@h`BbKt

>  <Molecule Name>
BTM04998

>  <Molecule Name 2>
BTM04998

>  <InChI>
InChI=1S/C14H19NO8/c1-21-7-4-3-6(5-8(7)22-2)15-13-11(18)9(16)10(17)12(23-13)14(19)20/h3-5,9-13,15-18H,1-2H3,(H,19,20)

>  <InChiKey>
DASGVBYPYMLZAR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C1)OC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO8

>  <Major_Isotope_Mass>
329.111067

>  <ALogP>
-0.3199

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM04998

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGDHZCLREKIGKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(N)C=C1)OC)OC

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
LGDHZCLREKIGKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -5.1961 -0.7499 0.0 0
M  V30 13 O -3.8971 -2.9999 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L@DBSRYyVwEVh@bh@@ !B_`BH?M_|bKvH?Gx?bGvH_Xc|_c~HoXb}_c|

>  <Molecule Name>
BTM04999

>  <Molecule Name 2>
BTM04999

>  <InChI>
InChI=1S/C10H13NO3/c1-7(12)11-8-4-5-9(13-2)10(6-8)14-3/h4-6H,1-3H3,(H,11,12)

>  <InChiKey>
DZPYVOWPTBVRJR-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(NC(=O)C)C=C1)OC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO3

>  <Major_Isotope_Mass>
195.089543

>  <ALogP>
1.1486

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM04999

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGDHZCLREKIGKJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=C(N)C=C1)OC)OC

>  <Precursor_InChI>
InChI=1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3

>  <Precursor_InChIKey>
LGDHZCLREKIGKJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
153.0789

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.5 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 O 5.1961 1.5 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 5.1961 2.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 O 6.0621 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 6.0621 3.9999 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 4.3301 4.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 6.9282 4.4999 0.0 0
M  V30 22 C 5.1961 4.4999 0.0 0
M  V30 23 O 3.4641 4.5 0.0 0
M  V30 24 O 7.7942 3.9999 0.0 0
M  V30 25 O 6.9282 5.4999 0.0 0
M  V30 26 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 11
M  V30 27 1 18 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`h@M@PppTmzN^QSQQIISIQQSFHRhuZBBJjijfb@@ !Be?qWOWy@R@JW?Lb}_hA~`D`BepJW@kx@rCuWOT`B_e~H?Gy_e?q~PL`}RCuW?Dc|ROp

>  <Molecule Name>
BTM05000

>  <Molecule Name 2>
BTM05000

>  <InChI>
InChI=1S/C15H17NO10/c1-5(17)16-6-2-3-8(7(4-6)13(21)22)25-15-11(20)9(18)10(19)12(26-15)14(23)24/h2-4,9-12,15,18-20H,1H3,(H,16,17)(H,21,22)(H,23,24)

>  <InChiKey>
OFHTUORMPMBBRW-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(NC(=O)C)C=C1)C(O)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17NO10

>  <Major_Isotope_Mass>
371.085246

>  <ALogP>
-1.1471

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05000

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(NC(=O)C)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.0531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 9.0932 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 9.0932 1.4999 0.0 0
M  V30 6 C 6.4951 -3.0 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 O 10.3923 2.2499 0.0 0
M  V30 9 C 7.7942 2.25 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 C 9.0932 -4.4999 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 7.7942 3.75 0.0 0
M  V30 16 C 7.7942 -5.25 0.0 0
M  V30 17 N 10.3923 -5.2499 0.0 0
M  V30 18 C 11.6913 4.4999 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 O 6.4951 4.5 0.0 0
M  V30 21 C 10.3923 -6.7499 0.0 0
M  V30 22 O 12.9903 3.75 0.0 0
M  V30 23 O 11.6913 5.9999 0.0 0
M  V30 24 O 9.0932 6.0 0.0 0
M  V30 25 O 9.0932 -7.5 0.0 0
M  V30 26 C 11.6913 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 12 16
M  V30 27 1 15 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`h@@`QrUlu[tZSKLrmk^svoNRuATEQUSSD@@ !Bu{u~O}_|bGu~@M^}|@I~wx`Bu?sW?Hb}uwwp_]^}u{vH@g{__c?W?Gx@bKvHoWx@u{t

>  <Molecule Name>
BTM05001

>  <Molecule Name 2>
BTM05001

>  <InChI>
InChI=1S/C15H17NO10/c1-5(17)16-6-2-3-8(18)7(4-6)14(24)26-15-11(21)9(19)10(20)12(25-15)13(22)23/h2-4,9-12,15,18-21H,1H3,(H,16,17)(H,22,23)

>  <InChiKey>
BNUDRNRQUKFGRK-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(NC(=O)C)C=C1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17NO10

>  <Major_Isotope_Mass>
371.085246

>  <ALogP>
-1.1471

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05001

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(NC(=O)C)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.0531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 4.3301 3.0 0.0 0
M  V30 13 O 2.598 3.0 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 N 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiar@GPQ`fcA@DYIH]EDhjeEVVhHFJX@@ !BPA[JKwx@u{vH@gx@bGwW@h`BbOq~@M^}bGvH?Hb}_c~H@`

>  <Molecule Name>
BTM05002

>  <Molecule Name 2>
BTM05002

>  <InChI>
InChI=1S/C9H9NO7S/c1-5(11)10-6-2-3-8(17-18(14,15)16)7(4-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)(H,14,15,16)

>  <InChiKey>
XRMHCRGRHRSKPU-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(NC(=O)C)C=C1)C(O)=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H9NO7S

>  <Major_Isotope_Mass>
275.009973

>  <ALogP>
0.2623

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05002

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(NC(=O)C)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.0531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 0.0 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 -2.25 0.0 0
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 C 3.8971 -3.0 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 O 2.598 -2.25 0.0 0
M  V30 10 C 3.8971 -4.5 0.0 0
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 O 1.299 1.5 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 14 C 5.1961 -5.25 0.0 0
M  V30 15 N 7.7942 -5.25 0.0 0
M  V30 16 C 7.7942 -6.7499 0.0 0
M  V30 17 O 6.4951 -7.5 0.0 0
M  V30 18 C 9.0932 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiQP@DN@KQ`yEDheDieUEVZ`hFJX@@ !B_`BH@m\BbKu~@M^}b@JH@m_|u?q~@Hb}u{wWo]\B_`CWoP

>  <Molecule Name>
BTM05003

>  <Molecule Name 2>
BTM05003

>  <InChI>
InChI=1S/C11H12N2O5/c1-6(14)13-7-2-3-9(15)8(4-7)11(18)12-5-10(16)17/h2-4,15H,5H2,1H3,(H,12,18)(H,13,14)(H,16,17)

>  <InChiKey>
SCRNHTMXGNTYTD-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(NC(=O)C)C=C1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H12N2O5

>  <Major_Isotope_Mass>
252.074621

>  <ALogP>
-0.1815

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05003

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(NC(=O)C)C=C1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

>  <Precursor_InChIKey>
GEFDRROBUCULOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.0531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 15.5884 -0.75 0.0 0
M  V30 2 C 14.2894 0.0 0.0 0
M  V30 3 C 12.9904 -0.75 0.0 0
M  V30 4 S 11.6913 0.0 0.0 0
M  V30 5 F 12.2404 -2.049 0.0 0
M  V30 6 F 13.7404 -2.049 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 N 7.7942 -0.75 0.0 0
M  V30 10 C 9.0932 1.5 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 O 7.7942 2.25 0.0 0
M  V30 13 N 10.3923 2.25 0.0 0
M  V30 14 O 6.4952 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C 11.6913 4.5 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 O 12.9904 3.75 0.0 0
M  V30 21 O 11.6913 6.0 0.0 0
M  V30 22 N 2.598 -2.25 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 1.299 1.5 0.0 0
M  V30 25 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpp`AFkjvR}FBHpDDdJRFQJQEQJJ[IJJVUUUSMUMS@@@ !BbOrH_X`BmGos^xa}b@JH_Wx@b@JH?M_|_`BH_Wx@b@KW@ha}uwu~@Gx?b@I~@Ha}

>  <Molecule Name>
BTM05004

>  <Molecule Name 2>
BTM05004

>  <InChI>
InChI=1S/C12H18ClF2N3O6S/c13-5-12(14,15)25-4-7(10(22)17-3-9(20)21)18-8(19)2-1-6(16)11(23)24/h6-7H,1-5,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
NSWFQFAXOBIMDK-UHFFFAOYSA-N

>  <SMILES>
C(CCl)(F)(F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18ClF2N3O6S

>  <Major_Isotope_Mass>
405.05729

>  <ALogP>
-0.915

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05004

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HTHNTJCVPNKCPZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=CCl)(F)F

>  <Precursor_InChI>
InChI=1S/C2HClF2/c3-1-2(4)5/h1H

>  <Precursor_InChIKey>
HTHNTJCVPNKCPZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
97.97348

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -1.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 N 2.598 0.9999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=2
M  V30 11 C 6.9282 -1.5 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 O 4.3301 0.9999 0.0 0
M  V30 16 C 3.4641 2.4999 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 18 C 4.3301 2.9999 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C -0.866 0.0 0.0 0 CFG=2
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 4.3301 3.9999 0.0 0
M  V30 23 C 5.1961 2.4999 0.0 0
M  V30 24 C 2.598 4.0 0.0 0
M  V30 25 C -0.866 1.0 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 28 O 5.1961 4.4999 0.0 0
M  V30 29 C 3.4641 4.5 0.0 0
M  V30 30 O -1.732 1.5 0.0 0
M  V30 31 N 0.0 1.5 0.0 0
M  V30 32 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 33 C -0.866 -2.9999 0.0 0
M  V30 34 C 5.1961 5.4999 0.0 0
M  V30 35 C 0.0 2.5 0.0 0
M  V30 36 C -2.598 -1.9999 0.0 0
M  V30 37 C -1.732 -3.4999 0.0 0
M  V30 38 O 6.0621 5.9999 0.0 0
M  V30 39 C 4.3301 5.9999 0.0 0
M  V30 40 C -0.9999 2.5 0.0 0
M  V30 41 C 0.0 3.5 0.0 0
M  V30 42 C 1.0 2.4999 0.0 0
M  V30 43 C -2.598 -2.9999 0.0 0
M  V30 44 C 6.0621 6.9999 0.0 0
M  V30 45 O 3.4641 5.5 0.0 0
M  V30 46 C 4.3301 6.9999 0.0 0
M  V30 47 C 6.9282 7.4999 0.0 0
M  V30 48 C 5.1961 7.4999 0.0 0
M  V30 49 O 3.4641 7.5 0.0 0
M  V30 50 O 7.7942 6.9999 0.0 0
M  V30 51 O 6.9282 8.4999 0.0 0
M  V30 52 O 5.1961 8.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 6 3
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9 CFG=1
M  V30 9 1 10 6
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 20 17
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 20 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 27 21 CFG=1
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 32 26 CFG=1
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 1 35 42
M  V30 42 1 36 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 1 39 46
M  V30 46 1 44 47
M  V30 47 1 44 48
M  V30 48 1 46 49
M  V30 49 2 47 50
M  V30 50 1 47 51
M  V30 51 1 48 52
M  V30 52 1 8 11
M  V30 53 1 24 29
M  V30 54 1 27 32
M  V30 55 1 37 43
M  V30 56 1 46 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 20 27 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebq|EH@A@gcGMkjSPxt|p@cIEDdhliimEEDheCDdTeEHlhyeEpit\m|Rk[{PPTUMAQETMUUUUUTtEUEBdVRVWt@@ !BuwrH_M^}_`BHo]]|uwq~Oxa|_`CWoXb}_`CW_Gx?bOsWoXb}_`BHoWx?upI~O}]|bGrH?M^}bKwWoWx@bKvHoWx?bGrH_Ha|MwuHOWx@PA[Jkxb}_c|H@oy?MsuHOXb}uwq~O?x?

>  <Molecule Name>
BTM05005

>  <Molecule Name 2>
BTM05005

>  <InChI>
InChI=1S/C38H53N3O10S/c1-21-25(15-10-16-29(21)50-37-32(45)30(43)31(44)33(51-37)36(48)49)34(46)39-26(20-52-24-13-6-5-7-14-24)28(42)19-41-18-23-12-9-8-11-22(23)17-27(41)35(47)40-38(2,3)4/h5-7,10,13-16,22-23,26-28,30-33,37,42-45H,8-9,11-12,17-20H2,1-4H3,(H,39,46)(H,40,47)(H,48,49)/t22-,23+,26-,27-,28+,30?,31?,32?,33?,37?/m0/s1

>  <InChiKey>
TVDUMPFSSVBAGD-GFRWWHDTSA-N

>  <SMILES>
C=1(C=CC=C(C1C)OC2OC(C(O)C(O)C2O)C(O)=O)C(N[C@H]([C@H](O)CN3[C@@H](C[C@H]4[C@@H](C3)CCCC4)C(NC(C)(C)C)=O)CSC=5C=CC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H53N3O10S

>  <Major_Isotope_Mass>
743.345166

>  <ALogP>
1.1694

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05005

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1C)O)C(N[C@H]([C@H](O)CN2[C@@H](C[C@H]3[C@@H](C2)CCCC3)C(NC(C)(C)C)=O)CSC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

>  <Precursor_InChIKey>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_Major_Isotope_Mass>
567.313

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -3.4999 0.0 0
M  V30 2 O 7.4282 -2.6339 0.0 0
M  V30 3 O 6.4282 -4.366 0.0 0
M  V30 4 O 6.0621 -2.9999 0.0 0
M  V30 5 O 7.7942 -3.9999 0.0 0
M  V30 6 C 6.0621 -1.9999 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 C 6.9282 -0.4999 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 N 3.4641 -0.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0 CFG=2
M  V30 17 C 2.598 0.9999 0.0 0 CFG=2
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 1.732 1.5 0.0 0
M  V30 20 C 3.4641 1.4999 0.0 0
M  V30 21 S 0.866 0.0 0.0 0
M  V30 22 N 3.4641 2.4999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 4.3301 2.9999 0.0 0 CFG=2
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 C -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C 5.1961 2.4999 0.0 0
M  V30 29 C 4.3301 3.9999 0.0 0
M  V30 30 C 2.598 4.0 0.0 0 CFG=2
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 O 5.1961 1.4999 0.0 0
M  V30 34 N 6.0621 2.9999 0.0 0
M  V30 35 C 3.4641 4.5 0.0 0 CFG=1
M  V30 36 C 1.732 4.5 0.0 0
M  V30 37 C -1.732 -1.4999 0.0 0
M  V30 38 C 6.9282 2.4999 0.0 0
M  V30 39 C 3.4641 5.4999 0.0 0
M  V30 40 C 1.732 5.5 0.0 0
M  V30 41 C 6.4282 1.6339 0.0 0
M  V30 42 C 7.7942 1.9999 0.0 0
M  V30 43 C 7.4282 3.366 0.0 0
M  V30 44 C 2.598 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 16 15 CFG=1
M  V30 16 1 17 16
M  V30 17 1 16 18
M  V30 18 1 17 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 24 22
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28 CFG=1
M  V30 28 1 24 29
M  V30 29 1 30 25 CFG=1
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 35 29 CFG=1
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 38 43
M  V30 43 1 39 44
M  V30 44 1 11 13
M  V30 45 1 30 35
M  V30 46 1 32 37
M  V30 47 1 40 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 16 17 24 30 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_\ND@GJhXDLBKD`P@`hHrRPzJIPpjJKIQQQIJIHiZQJFWHD|zkTADMUUUATCTUUQEQx`etkdc@@ !Brb}@Egx@u{vH@gx@bKvH@m\Bb@I~@Hb}upJH@gx@b@KW@hb}_`CWoX`Bu?q~@Hb}u{u~@M\Bb@JH@m_|u?sWoWx@bKvHoWx@b@JH@h`B_`A@ElhobKt

>  <Molecule Name>
BTM05006

>  <Molecule Name 2>
BTM05006

>  <InChI>
InChI=1S/C32H45N3O7S2/c1-21-25(15-10-16-29(21)42-44(39,40)41)30(37)33-26(20-43-24-13-6-5-7-14-24)28(36)19-35-18-23-12-9-8-11-22(23)17-27(35)31(38)34-32(2,3)4/h5-7,10,13-16,22-23,26-28,36H,8-9,11-12,17-20H2,1-4H3,(H,33,37)(H,34,38)(H,39,40,41)/t22-,23+,26-,27-,28+/m0/s1

>  <InChiKey>
OCOJAKCVZPZGFD-VTSHJLIOSA-N

>  <SMILES>
C=1(C=CC=C(C1C)OS(O)(=O)=O)C(N[C@H]([C@H](O)CN2[C@@H](C[C@H]3[C@@H](C2)CCCC3)C(NC(C)(C)C)=O)CSC=4C=CC=CC4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H45N3O7S2

>  <Major_Isotope_Mass>
647.269893

>  <ALogP>
2.5788

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05006

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1C)O)C(N[C@H]([C@H](O)CN2[C@@H](C[C@H]3[C@@H](C2)CCCC3)C(NC(C)(C)C)=O)CSC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

>  <Precursor_InChIKey>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_Major_Isotope_Mass>
567.313

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0 CHG=1
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -2.0 0.0 0
M  V30 5 C 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 -3.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 6.0621 -1.9999 0.0 0
M  V30 9 C 5.1961 -3.4999 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0 CFG=2
M  V30 12 C 6.0621 -2.9999 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 0.9999 0.0 0
M  V30 17 C 1.732 2.4999 0.0 0
M  V30 18 N 0.0 -0.5 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C 0.866 3.0 0.0 0
M  V30 21 C -0.866 0.0 0.0 0 CFG=2
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C 2.598 4.0 0.0 0
M  V30 24 C 3.4641 2.4999 0.0 0
M  V30 25 C 0.866 3.9999 0.0 0
M  V30 26 C -0.866 1.0 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 29 O 3.4641 4.5 0.0 0
M  V30 30 C 1.732 4.5 0.0 0
M  V30 31 O 0.0 1.5 0.0 0
M  V30 32 N -1.732 1.5 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 34 C -0.866 -2.9999 0.0 0
M  V30 35 C -1.732 2.5 0.0 0
M  V30 36 C -2.598 -1.9999 0.0 0
M  V30 37 C -1.732 -3.4999 0.0 0
M  V30 38 C -0.732 2.5 0.0 0
M  V30 39 C -1.732 3.5 0.0 0
M  V30 40 C -2.732 2.5 0.0 0
M  V30 41 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 7 3
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 7
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 18
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26 CFG=1
M  V30 26 1 21 27
M  V30 27 1 28 22 CFG=1
M  V30 28 1 23 29
M  V30 29 2 23 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 33 27 CFG=1
M  V30 33 1 28 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 36 41
M  V30 41 1 9 12
M  V30 42 1 25 30
M  V30 43 1 28 33
M  V30 44 1 37 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 11 21 28 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\BHHIHokOCg`@`B\dbbrTVTtvbbbTRabURTbDtFnvAIEjBBbihJHjajjj`jaaJHi[HF@@ !BupJH@gx?u{u~@Hb}u?sW?Gx?b@I~@Hb}_`BHoX`B_c~H@m^}bKvHoWx@_c?W@gx?_c~H?Hc|uwvH_]^}bKu~@Gx@bOrH?Hc|bKvt^OMx_`@

>  <Molecule Name>
BTM05007

>  <Molecule Name 2>
BTM05007

>  <InChI>
InChI=1S/C33H47N3O4S/c1-22-26(16-11-17-29(22)37)31(39)34-27(21-41(5)25-14-7-6-8-15-25)30(38)20-36-19-24-13-10-9-12-23(24)18-28(36)32(40)35-33(2,3)4/h6-8,11,14-17,23-24,27-28,30,38H,9-10,12-13,18-21H2,1-5H3,(H2-,34,35,37,39,40)/p+1/t23-,24+,27-,28-,30+,41?/m0/s1

>  <InChiKey>
UXMYEKAWICIXPG-NTSQPTOBSA-O

>  <SMILES>
C=1(C=CC=C(C1C)O)C(N[C@H]([C@H](O)CN2[C@@H](C[C@H]3[C@@H](C2)CCCC3)C(NC(C)(C)C)=O)C[S+](C=4C=CC=CC4)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H48N3O4S

>  <Major_Isotope_Mass>
582.336553

>  <ALogP>
2.4833

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05007

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_SMILE>
C=1(C=CC=C(C1C)O)C(N[C@H]([C@H](O)CN2[C@@H](C[C@H]3[C@@H](C2)CCCC3)C(NC(C)(C)C)=O)CSC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

>  <Precursor_InChIKey>
QAGYKUNXZHXKMR-HKWSIXNMSA-N

>  <Precursor_Major_Isotope_Mass>
567.313

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.7455 0.1742 0.0 0
M  V30 2 C 8.1343 -1.1985 0.0 0
M  V30 3 O 6.6643 -1.511 0.0 0
M  V30 4 C 8.8856 -2.5 0.0 0
M  V30 5 C 6.5072 -3.0055 0.0 0
M  V30 6 C 7.8801 -3.6168 0.0 0
M  V30 7 C 10.3556 -2.8124 0.0 0
M  V30 8 C 5.2058 -2.2541 0.0 0
M  V30 9 C 6.5072 -4.5083 0.0 0
M  V30 10 C 8.4255 -5.0137 0.0 0
M  V30 11 C 10.82 -4.2417 0.0 0
M  V30 12 C 3.9043 -3.0055 0.0 0
M  V30 13 C 5.2058 -0.7513 0.0 0
M  V30 14 C 5.2058 -5.2597 0.0 0
M  V30 15 C 7.7681 -5.2759 0.0 0
M  V30 16 C 9.8144 -5.3585 0.0 0
M  V30 17 O 3.9043 -4.5083 0.0 0
M  V30 18 C 2.6029 -2.2541 0.0 0
M  V30 19 C 3.9043 0.0 0.0 0
M  V30 20 C 5.2058 -6.7625 0.0 0
M  V30 21 C 7.8087 -6.7625 0.0 0
M  V30 22 C 2.6029 -0.7513 0.0 0
M  V30 23 C 6.5072 -7.5139 0.0 0
M  V30 24 O 1.3014 0.0 0.0 0
M  V30 25 O 6.5072 -9.0167 0.0 0
M  V30 26 C 0.0 -0.7513 0.0 0
M  V30 27 O -1.3014 0.0 0.0 0
M  V30 28 C 0.0 -2.2541 0.0 0
M  V30 29 C -2.6029 -0.7513 0.0 0
M  V30 30 O 1.3014 -3.0055 0.0 0
M  V30 31 C -1.3014 -3.0055 0.0 0
M  V30 32 C -3.9043 0.0 0.0 0
M  V30 33 C -2.6029 -2.2541 0.0 0
M  V30 34 O -1.3014 -4.5083 0.0 0
M  V30 35 O -3.9043 1.5027 0.0 0
M  V30 36 O -5.2058 -0.7513 0.0 0
M  V30 37 O -3.9043 -3.0055 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 2 18 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 5 6
M  V30 38 1 11 16
M  V30 39 1 14 17
M  V30 40 1 19 22
M  V30 41 1 21 23
M  V30 42 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejUPM@@@D@naekhT\R\bbTTRTTVbRNrVbTTrbHhT|lBRjJZ^AZ`h@@`@JjjjZbB@@@ !BKAbeX@A~FBsjXES[b@KW@l@fpBY~@Hb}_`CWoUS[upJH@h`BupKW@hb}u{vH@m\BbKwp?G{_bKwW__A}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM05008

>  <Molecule Name 2>
BTM05008

>  <InChI>
InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)

>  <InChiKey>
RSSKCAKCONQQRX-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC2=C(C=C1)C3(C=4C=CC=CC4C(O3)=O)C5=C(C=C(O)C=C5)O2)C6OC(C(O)C(O)C6O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H20O11

>  <Major_Isotope_Mass>
508.100561

>  <ALogP>
2.1481

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05008

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC2=C(C=C1)C3(C=4C=CC=CC4C(O3)=O)C5=C(C=C(O)C=C5)O2

>  <Precursor_InChI>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

>  <Precursor_InChIKey>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
332.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 18.1865 3.75 0.0 0
M  V30 2 C 16.8874 4.5 0.0 0
M  V30 3 O 16.8874 6.0 0.0 0
M  V30 4 C 15.5884 3.75 0.0 0
M  V30 5 O 14.2894 4.5 0.0 0
M  V30 6 C 15.5884 2.25 0.0 0
M  V30 7 C 12.9903 3.75 0.0 0
M  V30 8 O 16.8874 1.5 0.0 0
M  V30 9 C 14.2894 1.5 0.0 0
M  V30 10 N 11.6913 4.5 0.0 0
M  V30 11 C 12.9903 2.25 0.0 0
M  V30 12 O 14.2894 0.0 0.0 0
M  V30 13 C 10.3923 3.75 0.0 0
M  V30 14 O 11.6913 1.5 0.0 0
M  V30 15 C 9.0932 4.5 0.0 0
M  V30 16 C 10.3923 2.25 0.0 0
M  V30 17 C 7.7942 3.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 2.25 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 5.1961 -0.7499 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 N 2.598 -0.75 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 9 11
M  V30 30 1 18 19
M  V30 31 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQp@IS@`gMVvdwKMkvnrnlITT}FuUUU@A@ASP@@@ !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoXc|_c~HoWx@bOrH@gx@b@I~@Hb}b@JH?Hb}bOrHoWx?bOp

>  <Molecule Name>
BTM05009

>  <Molecule Name 2>
BTM05009

>  <InChI>
InChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)

>  <InChiKey>
FOSFMZROUHWIBO-UHFFFAOYSA-N

>  <SMILES>
CC(NC1=CC=C(C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C=C1)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22N2O7

>  <Major_Isotope_Mass>
402.142701

>  <ALogP>
0.5827

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05009

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZQXBXZZSKPMDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(NC1=CC=C(C2=CC=C(N)C=C2)C=C1)=O

>  <Precursor_InChI>
InChI=1S/C14H14N2O/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,15H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
DZQXBXZZSKPMDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1106

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C -0.866 0.0 0.0 0
M  V30 7 C 0.0 -1.4999 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -2.598 -1.9999 0.0 0
M  V30 12 C -3.4641 -1.4999 0.0 0
M  V30 13 C -2.598 -2.9999 0.0 0
M  V30 14 C -4.3301 -1.9999 0.0 0
M  V30 15 C -3.4641 -3.4999 0.0 0
M  V30 16 C -4.3301 -2.9999 0.0 0
M  V30 17 N -5.1961 -3.4999 0.0 0
M  V30 18 C -6.0621 -2.9999 0.0 0
M  V30 19 O -6.0621 -1.9999 0.0 0
M  V30 20 C -6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 9 10
M  V30 21 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuP`@DA@eIge]e]XTg^Z`@`@i`@@ !B_`CW?Hc|uwwW@gx?u{wW_Wx?uwu~O}\Bu{wWo]_|uwwW@gx@uwt

>  <Molecule Name>
BTM05010

>  <Molecule Name 2>
BTM05010

>  <InChI>
InChI=1S/C16H16N2O2/c1-11(19)17-15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)

>  <InChiKey>
CZVHCFKUXGRABC-UHFFFAOYSA-N

>  <SMILES>
CC(NC1=CC=C(C2=CC=C(NC(=O)C)C=C2)C=C1)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16N2O2

>  <Major_Isotope_Mass>
268.121178

>  <ALogP>
2.0512

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05010

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DZQXBXZZSKPMDV-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(NC1=CC=C(C2=CC=C(N)C=C2)C=C1)=O

>  <Precursor_InChI>
InChI=1S/C14H14N2O/c1-10(17)16-14-8-4-12(5-9-14)11-2-6-13(15)7-3-11/h2-9H,15H2,1H3,(H,16,17)

>  <Precursor_InChIKey>
DZQXBXZZSKPMDV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
226.1106

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8033 -0.3073 0.0 0
M  V30 2 C 12.9198 0.9086 0.0 0
M  V30 3 N 11.4249 0.7515 0.0 0
M  V30 4 C 13.5312 2.2817 0.0 0
M  V30 5 C 10.5415 1.9675 0.0 0
M  V30 6 C 10.5415 -0.4644 0.0 0
M  V30 7 C 12.6477 3.4978 0.0 0
M  V30 8 C 15.026 2.4389 0.0 0
M  V30 9 C 9.1247 1.3912 0.0 0
M  V30 10 C 11.1528 3.3407 0.0 0
M  V30 11 C 9.1119 0.0 0.0 0
M  V30 12 C 13.259 4.8709 0.0 0 CFG=2
M  V30 13 O 15.6374 3.812 0.0 0
M  V30 14 N 7.8113 2.2442 0.0 0
M  V30 15 C 7.8102 -0.7515 0.0 0
M  V30 16 O 12.3755 6.0869 0.0 0
M  V30 17 C 14.7539 5.028 0.0 0
M  V30 18 C 13.8704 6.244 0.0 0
M  V30 19 C 6.5085 1.503 0.0 0
M  V30 20 C 6.5085 0.0 0.0 0
M  V30 21 C 7.8102 -2.2546 0.0 0
M  V30 22 C 10.8807 5.9298 0.0 0
M  V30 23 O 15.3652 6.4012 0.0 0
M  V30 24 C 12.9869 7.4601 0.0 0
M  V30 25 C 5.2068 2.2546 0.0 0
M  V30 26 C 5.2068 -0.7515 0.0 0
M  V30 27 C 9.1119 -3.0061 0.0 0
M  V30 28 O 10.2693 4.5567 0.0 0
M  V30 29 C 9.9972 7.1458 0.0 0
M  V30 30 C 3.9051 1.503 0.0 0
M  V30 31 C 3.9051 0.0 0.0 0
M  V30 32 C 8.7745 4.3996 0.0 0
M  V30 33 O 10.6086 8.519 0.0 0
M  V30 34 C 8.5023 6.9887 0.0 0
M  V30 35 O 2.6034 -0.7515 0.0 0
M  V30 36 C 8.1631 3.0264 0.0 0
M  V30 37 C 7.891 5.6156 0.0 0
M  V30 38 O 7.6188 8.2047 0.0 0
M  V30 39 C 1.3017 0.0 0.0 0
M  V30 40 O 9.052 2.0261 0.0 0
M  V30 41 O 6.6683 2.8693 0.0 0
M  V30 42 O 6.3961 5.4585 0.0 0
M  V30 43 O 1.3017 1.503 0.0 0
M  V30 44 N 0.0 -0.7515 0.0 0
M  V30 45 C -1.3017 0.0 0.0 0
M  V30 46 C 0.0 -2.2546 0.0 0
M  V30 47 C -2.6034 -0.7515 0.0 0
M  V30 48 C -1.3017 -3.0061 0.0 0
M  V30 49 C -2.6034 -2.2546 0.0 0
M  V30 50 N -3.9051 -3.0061 0.0 0
M  V30 51 C -5.2068 -2.2546 0.0 0
M  V30 52 C -3.9051 -4.5092 0.0 0
M  V30 53 C -6.5085 -3.0061 0.0 0
M  V30 54 C -5.2068 -5.2608 0.0 0
M  V30 55 C -6.5085 -4.5092 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 12 7
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18 CFG=1
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 2 39 43
M  V30 43 1 39 44
M  V30 44 1 44 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 49 50
M  V30 50 1 50 51
M  V30 51 1 50 52
M  V30 52 1 51 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 7 10
M  V30 56 1 9 11
M  V30 57 1 13 17
M  V30 58 1 19 20
M  V30 59 2 30 31
M  V30 60 1 34 37
M  V30 61 1 48 49
M  V30 62 1 54 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enwrC@@DKMXpCOFm`TZ^QYU\bbbbbRVTfTRRRTJrfTrTVcbRrbRXdDTLBRrn^aI}Ck[ZiijBhJXJ`jjiijjjjbBjCQ@@ !BNVcLCN\fNVaH`SehdsLdPf^ffacgIn\f}laXZamBdsOJvEaj}l`T`w|}yrZ}YO[HVFjqevGWF|IXZo[H~{WnR@]uVFjaUqoBF|KvrBR]~{W{]Ro\VFkvrARCVFiXZaRCVFkvrARCVFiXZaRC

>  <Molecule Name>
BTM05011

>  <Molecule Name 2>
BTM05011

>  <InChI>
InChI=1S/C39H46N4O12/c1-3-22-23-16-21(53-38(51)42-14-10-20(11-15-42)41-12-6-5-7-13-41)8-9-27(23)40-29-24(22)18-43-28(29)17-26-25(34(43)47)19-52-37(50)39(26,4-2)55-36-32(46)30(44)31(45)33(54-36)35(48)49/h8-9,16-17,20,30-33,36,44-46H,3-7,10-15,18-19H2,1-2H3,(H,48,49)/t30?,31?,32?,33?,36?,39-/m0/s1

>  <InChiKey>
APOPWJAIJPVPBQ-UXJNOGJDSA-N

>  <SMILES>
C1(OCC2=C([C@]1(CC)OC3OC(C(O)=O)C(C(C3O)O)O)C=C4C5=C(CN4C2=O)C(=C6C(=N5)C=CC(=C6)OC(=O)N7CCC(CC7)N8CCCCC8)CC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H46N4O12

>  <Major_Isotope_Mass>
762.311223

>  <ALogP>
-1.2984

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05011

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UWKQSNNFCGGAFS-XIFFEERXSA-N

>  <Precursor_SMILE>
C1(OCC2=C([C@]1(CC)O)C=C3C4=C(CN3C2=O)C(=C5C(=N4)C=CC(=C5)OC(=O)N6CCC(CC6)N7CCCCC7)CC)=O

>  <Precursor_InChI>
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

>  <Precursor_InChIKey>
UWKQSNNFCGGAFS-XIFFEERXSA-N

>  <Precursor_Major_Isotope_Mass>
586.2791

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -0.866 1.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -1.9999 0.0 0
M  V30 22 C -1.732 1.5 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -0.866 -2.9999 0.0 0
M  V30 27 C 0.866 -3.0 0.0 0
M  V30 28 C -2.598 1.0 0.0 0
M  V30 29 C -1.732 2.5 0.0 0
M  V30 30 C 0.0 2.4999 0.0 0
M  V30 31 C -2.598 -1.9999 0.0 0
M  V30 32 C 0.0 -3.4999 0.0 0
M  V30 33 C -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 1 24 31
M  V30 31 2 26 32
M  V30 32 2 29 33
M  V30 33 1 9 11
M  V30 34 2 20 24
M  V30 35 1 25 28
M  V30 36 1 27 32
M  V30 37 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPN@@@DBNIMKLbfbTTrVtTTTTRTRqDTrzFvV~nAZjjjh@@@@BB@@@@ !BbOq~@Hb}_c}H@`c}?`@HoWx?ROqH?M^}bKu~O}^}bKuW@gx?_c~H@m^}_`BHoU^}bKvHoWx?u?sW@gx?b@I~@@

>  <Molecule Name>
BTM05012

>  <Molecule Name 2>
BTM05012

>  <InChI>
InChI=1S/C26H24O7/c1-13-15-7-4-5-9-18(15)19(20-16(13)11-10-14-6-2-3-8-17(14)20)12-32-26-23(29)21(27)22(28)24(33-26)25(30)31/h2-11,21-24,26-29H,12H2,1H3,(H,30,31)

>  <InChiKey>
ALQZWLNRUUNLQH-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=C(C=3C1=CC=CC3)C)C=CC=4C2=CC=CC4)C5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O7

>  <Major_Isotope_Mass>
448.152203

>  <ALogP>
2.7922

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05012

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNJPGADWNSQMQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=C(C=3C1=CC=CC3)C)C=CC=4C2=CC=CC4

>  <Precursor_InChI>
InChI=1S/C20H16O/c1-13-15-7-4-5-9-18(15)19(12-21)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11,21H,12H2,1H3

>  <Precursor_InChIKey>
JNJPGADWNSQMQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1201

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -1.299 1.5 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 1.299 -2.9999 0.0 0
M  V30 14 C -2.598 2.25 0.0 0
M  V30 15 C 0.0 2.25 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 C -3.8971 0.0 0.0 0
M  V30 18 C -1.299 -4.4999 0.0 0
M  V30 19 C 1.299 -4.5 0.0 0
M  V30 20 C -3.8971 1.5 0.0 0
M  V30 21 C -2.598 3.75 0.0 0
M  V30 22 C 0.0 3.75 0.0 0
M  V30 23 C -3.8971 -2.9999 0.0 0
M  V30 24 C 0.0 -5.2499 0.0 0
M  V30 25 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 16 23
M  V30 23 2 18 24
M  V30 24 2 21 25
M  V30 25 2 12 16
M  V30 26 1 17 20
M  V30 27 1 19 24
M  V30 28 1 22 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fig@R@HHpP@QddarbbbbbRbVNoArgmQkU@@@@@P@@@@ !BWrfUDGx?b@KWoWx?u{vHoU_|_c}~Oxc|u{u~@Hb}U{vHoXb}_c?W@m_|_c~H@gx@

>  <Molecule Name>
BTM05013

>  <Molecule Name 2>
BTM05013

>  <InChI>
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-18(15)19(12-24-25(21,22)23)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11H,12H2,1H3,(H,21,22,23)

>  <InChiKey>
HXYNZFMITMKZOK-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=C(C=3C1=CC=CC3)C)C=CC=4C2=CC=CC4)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H16O4S

>  <Major_Isotope_Mass>
352.07693

>  <ALogP>
4.3881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05013

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JNJPGADWNSQMQP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=C(C=3C1=CC=CC3)C)C=CC=4C2=CC=CC4

>  <Precursor_InChI>
InChI=1S/C20H16O/c1-13-15-7-4-5-9-18(15)19(12-21)20-16(13)11-10-14-6-2-3-8-17(14)20/h2-11,21H,12H2,1H3

>  <Precursor_InChIKey>
JNJPGADWNSQMQP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1201

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 O 5.1961 -3.5 0.0 0
M  V30 16 C 3.4641 -3.4999 0.0 0
M  V30 17 C 5.1961 -4.5 0.0 0
M  V30 18 O 6.0621 -5.0 0.0 0
M  V30 19 C 4.3301 -5.0 0.0 0
M  V30 20 C 6.0621 -6.0 0.0 0
M  V30 21 O 3.4641 -4.5 0.0 0
M  V30 22 C 4.3301 -6.0 0.0 0
M  V30 23 C 6.9282 -6.5 0.0 0
M  V30 24 C 5.1961 -6.5 0.0 0
M  V30 25 O 3.4641 -6.5 0.0 0
M  V30 26 O 7.7942 -6.0 0.0 0
M  V30 27 O 6.9282 -7.5 0.0 0
M  V30 28 O 5.1961 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 11 13
M  V30 29 2 14 16
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoaH@L@PzIQsWoHhdiheEh]DhieDhuoUzuP@@QUUTtD@@ !BbOrH_Wx@_c?W?Ha}uwu~Oxc|_c~H_]]}bGu~Ox`BbGwp?G{_bKwW__A}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM05014

>  <Molecule Name 2>
BTM05014

>  <InChI>
InChI=1S/C18H19NO9/c1-19-18(25)27-11-7-3-4-8-9(11)5-2-6-10(8)26-17-14(22)12(20)13(21)15(28-17)16(23)24/h2-7,12-15,17,20-22H,1H3,(H,19,25)(H,23,24)

>  <InChiKey>
LMVQQTATPSETLA-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2)C=CC1)C(=O)NC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19NO9

>  <Major_Isotope_Mass>
393.105981

>  <ALogP>
0.7908

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05014

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MDIMSJGGKSUKJZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C=1C2=C(C(O)=CC=C2)C=CC1)C(=O)NC

>  <Precursor_InChI>
InChI=1S/C12H11NO3/c1-13-12(15)16-11-7-3-4-8-9(11)5-2-6-10(8)14/h2-7,14H,1H3,(H,13,15)

>  <Precursor_InChIKey>
MDIMSJGGKSUKJZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
217.0738

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C 5.1961 -2.25 0.0 0
M  V30 15 C -2.598 -2.25 0.0 0
M  V30 16 N 6.4951 -3.0 0.0 0
M  V30 17 N -3.8971 -3.0 0.0 0
M  V30 18 O 6.4951 -4.5 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 9.0932 -3.0 0.0 0
M  V30 21 C 7.7942 -0.75 0.0 0
M  V30 22 C 10.3923 -2.25 0.0 0
M  V30 23 O 6.4951 0.0 0.0 0
M  V30 24 C 9.0932 0.0 0.0 0
M  V30 25 C 11.6913 -3.0 0.0 0
M  V30 26 C 10.3923 -0.75 0.0 0
M  V30 27 O 9.0932 1.5 0.0 0
M  V30 28 O 11.6913 -4.5 0.0 0
M  V30 29 O 12.9903 -2.25 0.0 0
M  V30 30 O 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 14
M  V30 31 1 13 15
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TIH@O@hDHlfemck`@cIICEDdeleCDhieDiXXyuLm@@@EUUUSPP@@ !B|wbt^M^}bKwW?Gx?_c~H?M]}uwvHoXb}_c~H?M^}bKu~O}_|_`CWo]_|_c?W?Gx@u{wWoX`BupKW@`

>  <Molecule Name>
BTM05015

>  <Molecule Name 2>
BTM05015

>  <InChI>
InChI=1S/C18H20N2O9S/c19-9-1-5-11(6-2-9)30(27,28)12-7-3-10(4-8-12)20(26)17-15(23)13(21)14(22)16(29-17)18(24)25/h1-8,13-17,21-23,26H,19H2,(H,24,25)

>  <InChiKey>
YOHKKYQYUWDXOE-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(N(O)C2OC(C(O)C(O)C2O)C(O)=O)C=C1)C3=CC=C(N)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O9S

>  <Major_Isotope_Mass>
440.088951

>  <ALogP>
0.1516

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05015

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of hydroxylamine

>  <Reaction>
BTMR0169

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

>  <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.0568

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.299 0.0 0.0 0
M  V30 2 O 2.049 1.299 0.0 0
M  V30 3 O 0.549 1.299 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C -2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C 5.1961 -2.25 0.0 0
M  V30 15 C -2.598 -2.25 0.0 0
M  V30 16 N 6.4951 -3.0 0.0 0
M  V30 17 N -3.8971 -3.0 0.0 0
M  V30 18 O 7.7942 -2.25 0.0 0
M  V30 19 C -3.8971 -4.5 0.0 0
M  V30 20 O -5.1961 -5.25 0.0 0
M  V30 21 C -2.598 -5.25 0.0 0
M  V30 22 C -5.1961 -6.75 0.0 0
M  V30 23 O -1.299 -4.5 0.0 0
M  V30 24 C -2.598 -6.75 0.0 0
M  V30 25 C -6.4951 -7.5 0.0 0
M  V30 26 C -3.8971 -7.5 0.0 0
M  V30 27 O -1.299 -7.5 0.0 0
M  V30 28 O -7.7942 -6.75 0.0 0
M  V30 29 O -6.4951 -9.0 0.0 0
M  V30 30 O -3.8971 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 11 14
M  V30 31 1 13 15
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TIH@O@hDHlfemck`@cIICEDdeldmDhieDiXXyuLm@@@EUUUSPP@@ !BmGos^}\Bb@I~@M]}bKu~@M\BupJH?Hc|uwu~@M\Bb@KWoXb}_c~H@ha}_`BH_Wx?b@JH@m^}bKvHoP

>  <Molecule Name>
BTM05016

>  <Molecule Name 2>
BTM05016

>  <InChI>
InChI=1S/C18H20N2O9S/c21-13-14(22)16(18(24)25)29-17(15(13)23)19-9-1-5-11(6-2-9)30(27,28)12-7-3-10(20-26)4-8-12/h1-8,13-17,19-23,26H,(H,24,25)

>  <InChiKey>
ICMJWNJCXMFTML-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O9S

>  <Major_Isotope_Mass>
440.088951

>  <ALogP>
0.3534

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05016

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

>  <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.0568

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 2.25 0.0 0
M  V30 2 O 8.5442 3.549 0.0 0
M  V30 3 O 7.0442 3.549 0.0 0
M  V30 4 C 9.0932 1.5 0.0 0
M  V30 5 C 6.4952 1.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 10.3923 2.25 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 11.6913 1.5 0.0 0
M  V30 12 C 3.8971 1.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 N 12.9904 -0.75 0.0 0
M  V30 17 N 2.598 -0.75 0.0 0
M  V30 18 O 14.2894 0.0 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 O 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 11 14
M  V30 22 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPR@OA`bNPAFRRFJIIKYIZJlYrt@@@US@@@ !B|wbt^Hb}u{u~Oxc|u?q~Oxb}bKwW_]]}bOq~Oxb}u{u~O}_|_`CWoP

>  <Molecule Name>
BTM05017

>  <Molecule Name 2>
BTM05017

>  <InChI>
InChI=1S/C14H14N2O4S/c1-10(17)15-11-2-6-13(7-3-11)21(19,20)14-8-4-12(16-18)5-9-14/h2-9,16,18H,1H3,(H,15,17)

>  <InChiKey>
YUWDJHZQRAHBBW-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(NC(=O)C)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O4S

>  <Major_Isotope_Mass>
306.067428

>  <ALogP>
1.8219

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05017

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

>  <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.0568

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 8.3432 -4.299 0.0 0
M  V30 3 O 9.8432 -4.299 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 10.3923 -2.25 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4952 -3.0 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 C 6.4952 0.0 0.0 0
M  V30 11 C 5.1961 -2.25 0.0 0
M  V30 12 C 12.9904 -2.25 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 12.9904 -0.75 0.0 0
M  V30 16 N 3.8971 0.0 0.0 0
M  V30 17 N 14.2894 0.0 0.0 0
M  V30 18 O 2.598 -0.75 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 O 1.299 1.5 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 11 14
M  V30 22 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPR@OA`bNPAFRRFJIIKYKJJlYrt@@@US@@@ !BbscTNOB}m{u~_?A|mwq~_?B}|Kvw?[]}|Gq~_?B}m{u~_?B}|Gq~_p

>  <Molecule Name>
BTM05018

>  <Molecule Name 2>
BTM05018

>  <InChI>
InChI=1S/C14H14N2O4S/c1-10(17)20-16-12-4-8-14(9-5-12)21(18,19)13-6-2-11(15)3-7-13/h2-9,16H,15H2,1H3

>  <InChiKey>
HOJYPMOPWGPGHC-UHFFFAOYSA-N

>  <SMILES>
S(=O)(=O)(C1=CC=C(NOC(C)=O)C=C1)C2=CC=C(N)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14N2O4S

>  <Major_Isotope_Mass>
306.067428

>  <ALogP>
2.2304

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05018

>  <Aromatic OH-glucuronidation>
O-Acetylation of N-hydroxylarylamine

>  <Reaction>
BTMR0441

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(=O)(=O)(C1=CC=C(NO)C=C1)C2=CC=C(N)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2

>  <Precursor_InChIKey>
IYDSJDWESCGRKW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
264.0568

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.7499 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 O -1.299 4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.4999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -3.8971 -2.9999 0.0 0
M  V30 21 C -7.7942 -2.2499 0.0 0
M  V30 22 C -6.4951 -4.4999 0.0 0
M  V30 23 C -3.8971 -4.4999 0.0 0
M  V30 24 C -5.1961 -5.2499 0.0 0
M  V30 25 C -7.7942 -5.2499 0.0 0
M  V30 26 C -5.1961 -6.7499 0.0 0
M  V30 27 C -7.7942 -6.7499 0.0 0
M  V30 28 C -9.0932 -4.4999 0.0 0
M  V30 29 C -6.4951 -7.4999 0.0 0
M  V30 30 C -3.8971 -7.4999 0.0 0
M  V30 31 C -9.0932 -7.4999 0.0 0
M  V30 32 C -6.4951 -8.9999 0.0 0
M  V30 33 C -9.0932 -8.9999 0.0 0
M  V30 34 C -7.7942 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 9 11
M  V30 35 1 19 21
M  V30 36 2 23 24
M  V30 37 1 27 29
M  V30 38 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@DBNIMK@dfyYm^ym^vY}DTRJZzVNAaZjjj``@@BH@`@@@ !B_`CW@d`BbKu~`@c|upJH?Da}_hC~@Gx?ROsWoXb}U?q~w?x?b@IH_Xb}RGvH?Ox?RGvHo]^}_m~H@ox?RGvHoWy_

>  <Molecule Name>
BTM05019

>  <Molecule Name 2>
BTM05019

>  <InChI>
InChI=1S/C26H24O8/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(27)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h3-10,20-22,24,26-30H,1-2H3,(H,31,32)

>  <InChiKey>
VSOAYGPDRAIGNZ-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C=3C(=C(C=4C(C3C)=CC=CC4)C)C=C2)C=CC1O)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O8

>  <Major_Isotope_Mass>
464.147118

>  <ALogP>
3.318

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05019

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOGIXWFTUIUULQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C=3C(=C(C=4C(C3C)=CC=CC4)C)C=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C20H16O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,21-22H,1-2H3

>  <Precursor_InChIKey>
UOGIXWFTUIUULQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 25 C -6.0621 -2.9999 0.0 0
M  V30 26 C -7.7942 -1.9999 0.0 0
M  V30 27 C -6.9282 -3.4999 0.0 0
M  V30 28 C -5.1961 -3.4999 0.0 0
M  V30 29 C -7.7942 -2.9999 0.0 0
M  V30 30 C -8.6602 -1.4999 0.0 0
M  V30 31 C -6.9282 -4.4999 0.0 0
M  V30 32 C -8.6602 -3.4999 0.0 0
M  V30 33 C -7.7942 -4.9999 0.0 0
M  V30 34 C -8.6602 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 31 33
M  V30 33 2 32 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 2 23 24
M  V30 37 1 27 29
M  V30 38 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@DBNIMK@dfyYm^y{VvY}DTRrZzVNAaZjjj``@@BH@`@@@ !BbOq~@Hb}_c}H?@a}_`@HoWx?R@JH?Ha}bKu~Oxc|u{vH_Xb}bOq~Oxa}bKu~Oxc|bKvH_Wx@b@I~Oxc|bKuH_T`B

>  <Molecule Name>
BTM05020

>  <Molecule Name 2>
BTM05020

>  <InChI>
InChI=1S/C26H24O8/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(20(17)27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h3-10,21-24,26-30H,1-2H3,(H,31,32)

>  <InChiKey>
OTUFKFFMWGWNLJ-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C(C=3C(=C(C=4C(C3C)=CC=CC4)C)C=C2)C=CC1OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O8

>  <Major_Isotope_Mass>
464.147118

>  <ALogP>
3.318

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05020

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UOGIXWFTUIUULQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C=3C(=C(C=4C(C3C)=CC=CC4)C)C=C2)C=CC1O

>  <Precursor_InChI>
InChI=1S/C20H16O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,21-22H,1-2H3

>  <Precursor_InChIKey>
UOGIXWFTUIUULQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.115

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Ap@@HIrVkIMrsZ}kjITTmUUUP@UP@@ !BU?qWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAp?Ky_JCupO[y_RCwH?D`}

>  <Molecule Name>
BTM05021

>  <Molecule Name 2>
BTM05021

>  <InChI>
InChI=1S/C15H20O7/c1-2-3-8-4-6-9(7-5-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h4-7,10-13,15-18H,2-3H2,1H3,(H,19,20)

>  <InChiKey>
LZQQIZJNVCGDPN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCC)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O7

>  <Major_Isotope_Mass>
312.120903

>  <ALogP>
-0.4423

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05021

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(CCC)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

>  <Precursor_InChIKey>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\B`HSB@HrRPzIKIRju@AT@@ !BRf@@j_y?M{pH?]B|_g~H_]A}_g?po[y?|Kt

>  <Molecule Name>
BTM05022

>  <Molecule Name 2>
BTM05022

>  <InChI>
InChI=1S/C9H12O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h4-7H,2-3H2,1H3,(H,10,11,12)

>  <InChiKey>
XEIWICWLVYFFAX-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(CCC)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O4S

>  <Major_Isotope_Mass>
216.04563

>  <ALogP>
0.9671

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05022

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(CCC)C=C1

>  <Precursor_InChI>
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

>  <Precursor_InChIKey>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
136.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 O 5.1961 2.5 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 6.9282 5.4999 0.0 0
M  V30 18 C 5.1961 5.5 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 C 6.0621 6.0 0.0 0
M  V30 23 C 7.7942 6.0 0.0 0
M  V30 24 C 4.3301 6.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 6.0621 6.9999 0.0 0
M  V30 28 C 7.7942 6.9999 0.0 0
M  V30 29 C 4.3301 7.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 C 6.9282 7.4999 0.0 0
M  V30 34 C 5.1961 7.5 0.0 0
M  V30 35 N 1.732 -1.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 C 6.9282 8.4999 0.0 0
M  V30 38 C 5.1961 8.5 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 41 C 6.0621 8.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 36 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 2 9 12
M  V30 42 1 18 22
M  V30 43 2 28 33
M  V30 44 1 29 34
M  V30 45 1 38 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@IOD^GDgof^P@cIEDeEEdhdieEdddhhXUhaMHjm`ShZQZjZjI`Z@hBXJA`@@@@ !Bu?rH@gx@uwvH_]_|oc?w?H`B_c?w_]]}bGwWoXa}u?sW?Gx?b@I~O}]}_`CW_Xa}bGwW?M\Bu?rH@h`B_c}~@M]}_`BH_]_|u?q~Ox`Bu{t

>  <Molecule Name>
BTM05023

>  <Molecule Name 2>
BTM05023

>  <InChI>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
GODDWIDSELPRPA-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)=C5C=CC(=C1)C2C35

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
0.8742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05023

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLLMQFHYRYHKTD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC5C4O5)=C6C=CC(=C1)C2C36

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H

>  <Precursor_InChIKey>
OLLMQFHYRYHKTD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 2.2499 0.0 0
M  V30 2 C 10.3923 3.7499 0.0 0
M  V30 3 C 9.0932 1.4999 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 C 9.0932 4.5 0.0 0
M  V30 6 C 9.0932 0.0 0.0 0
M  V30 7 C 11.6913 5.9999 0.0 0
M  V30 8 C 12.9903 3.7499 0.0 0
M  V30 9 O 7.7942 3.75 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 12.9903 6.7499 0.0 0
M  V30 14 C 10.3923 6.7499 0.0 0
M  V30 15 C 14.2894 4.4999 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 C 14.2894 5.9999 0.0 0
M  V30 20 C 12.9903 8.2499 0.0 0
M  V30 21 C 15.5884 3.7499 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 15.5884 6.7499 0.0 0
M  V30 26 C 14.2894 8.9999 0.0 0
M  V30 27 C 16.8874 4.4999 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 15.5884 8.2499 0.0 0
M  V30 31 C 16.8874 5.9999 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 C 16.8874 8.9999 0.0 0
M  V30 36 C 18.1865 6.7499 0.0 0
M  V30 37 N 2.598 -2.25 0.0 0
M  V30 38 C 1.299 0.0 0.0 0
M  V30 39 C 18.1865 8.2499 0.0 0
M  V30 40 O 1.299 1.5 0.0 0
M  V30 41 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 2 35 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 2 10 14
M  V30 42 1 15 19
M  V30 43 2 26 30
M  V30 44 1 27 31
M  V30 45 1 36 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@EHbQ@j`X^QP@cIEDhhhhbhieLdleBhdhSIKGDikeglVZjBjHf@Z@hI`hY@@@@ !B?`AW_WA|MpJ~OpD@BCuW_PD@bKuW_Ta|CpIH_Kx?oc?W@``}@P@HOU]}bKw~@Da|RGqH_Kx?upHA@@`}bKuW__x@RGqH_Dc|oc|HOU]}bKt

>  <Molecule Name>
BTM05024

>  <Molecule Name 2>
BTM05024

>  <InChI>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(35)33-22(29(38)32-13-25(36)37)14-41-28-20-12-17-5-4-15-2-1-3-16-6-7-19(27(17)26(15)16)18(20)8-10-23(28)34/h1-8,10,12,21-23,28,34H,9,11,13-14,31H2,(H,32,38)(H,33,35)(H,36,37)(H,39,40)

>  <InChiKey>
GDPLSDSKULWMGS-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC=3C=C4C(C=CC(C4SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)=C5C=CC(=C1)C2C35

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
0.8742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05024

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLLMQFHYRYHKTD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC=3C=C4C(C=CC5C4O5)=C6C=CC(=C1)C2C36

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-11-4-5-13-10-16-14(8-9-17-20(16)21-17)15-7-6-12(3-1)18(11)19(13)15/h1-10,17,20H

>  <Precursor_InChIKey>
OLLMQFHYRYHKTD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 0.0 0.0 0
M  V30 2 O 7.2451 1.299 0.0 0
M  V30 3 O 5.7451 1.299 0.0 0
M  V30 4 N 5.1961 -0.75 0.0 0 VAL=4
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 7.7942 -2.25 0.0 0
M  V30 10 O 3.8971 1.5 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 O 6.4951 -3.0 0.0 0
M  V30 13 C 3.8971 -3.0 0.0 0
M  V30 14 N 9.0932 1.5 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 N 9.0932 -3.0 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 C 6.4951 -4.5 0.0 0
M  V30 19 O 2.598 -2.25 0.0 0
M  V30 20 C 3.8971 -4.5 0.0 0
M  V30 21 C 10.3923 2.25 0.0 0
M  V30 22 C 10.3923 -2.25 0.0 0
M  V30 23 C 1.299 1.5 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C 7.7942 -5.25 0.0 0
M  V30 26 C 5.1961 -5.25 0.0 0
M  V30 27 O 2.598 -5.25 0.0 0
M  V30 28 C 10.3923 3.75 0.0 0
M  V30 29 C 11.6913 1.5 0.0 0
M  V30 30 O 9.0932 -4.5 0.0 0
M  V30 31 O 7.7942 -6.75 0.0 0
M  V30 32 O 5.1961 -6.75 0.0 0
M  V30 33 C 11.6913 4.5 0.0 0
M  V30 34 C 12.9903 2.25 0.0 0
M  V30 35 C 12.9903 3.75 0.0 0
M  V30 36 C 11.6913 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 18 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 21 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 16 22
M  V30 37 1 20 26
M  V30 38 1 34 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVRIH@LEKOHDIMDekgo`@cIICEEEEEdhehieKEeYyUeMBbmTCUAUQUPM@Q@@@ !BmGos^}\Bb@I~@M^}bKu~@M_|bOsW?Gx?_c~H?Hc|_`CWoXb}u{vHoWx@bOsW?M\B_c}~Oxc|_c}~@M^}u{vH_Xb}_m~H?@

>  <Molecule Name>
BTM05025

>  <Molecule Name 2>
BTM05025

>  <InChI>
InChI=1S/C22H29N4O9S/c1-11(2)24-22(32)26(20-18(29)16(27)17(28)19(35-20)21(30)31)36(33,34)15-10-23-8-7-14(15)25-13-6-4-5-12(3)9-13/h4-11,16-20,26-29H,1-3H3,(H,23,25)(H,24,32)(H,30,31)

>  <InChiKey>
IJBDQIFULIUBBL-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C(C)C=C1NC2=C(S(=O)(=O)[NH](C(=O)NC(C)C)C3OC(C(O)C(O)C3O)C(O)=O)C=NC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29N4O9S

>  <Major_Isotope_Mass>
525.165525

>  <ALogP>
-0.1774

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05025

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NGBFQHCMQULJNZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C(C)C=C1NC2=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C2

>  <Precursor_InChI>
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)

>  <Precursor_InChIKey>
NGBFQHCMQULJNZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
348.1256

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -1.5 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 Cl 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 O 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 7.7942 0.9999 0.0 0
M  V30 13 C 6.9282 2.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 S 7.7372 3.0877 0.0 0
M  V30 16 C 6.1191 3.0877 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 7.4282 4.0388 0.0 0
M  V30 20 C 6.4282 4.0388 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 8 10
M  V30 33 2 19 20
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPEL@FM@hjackgo`H`bH\BLbbbfbtvbbVLRbfTWDbVTvtDQDuKUUUTtL@@@ !BPIfTAFkoYZA@F\l{PAfTAFkoWrYehD@YrsmRSpRTZn}_I`BNBGwKNvh_WrYKnvV`rwmj{u|fWrY@FTn{R{l

>  <Molecule Name>
BTM05026

>  <Molecule Name 2>
BTM05026

>  <InChI>
InChI=1S/C19H16Cl2O10S/c20-11-7(13(23)9-2-1-5-32-9)3-4-8(12(11)21)29-6-10(22)30-19-16(26)14(24)15(25)17(31-19)18(27)28/h1-5,14-17,19,24-26H,6H2,(H,27,28)

>  <InChiKey>
YJHOLFDKLQLGHP-UHFFFAOYSA-N

>  <SMILES>
C=1C=CSC1C(=O)C2=C(Cl)C(Cl)=C(OCC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H16Cl2O10S

>  <Major_Isotope_Mass>
505.984123

>  <ALogP>
2.5361

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05026

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AGHANLSBXUWXTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CSC1C(=O)C2=C(Cl)C(Cl)=C(OCC(O)=O)C=C2

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

>  <Precursor_InChIKey>
AGHANLSBXUWXTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
329.952

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -1.5 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 Cl 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 O 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 8.6602 1.4999 0.0 0
M  V30 10 C 6.9282 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 9.5262 0.9999 0.0 0
M  V30 13 C 8.6602 2.4999 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 S 9.4692 3.0877 0.0 0
M  V30 16 C 7.8512 3.0877 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 9.1602 4.0388 0.0 0
M  V30 20 C 8.1602 4.0388 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 8 10
M  V30 25 2 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasaS@HltEoPQAHapQdTTTtVftTRqTyINXHbIjVjfD@@ !BPIfTAFkoYZA@F\l{PAfTAFkoWrYehD@YrsmRSpRTZn}_I`BNBGwKNu|fYZCKNp

>  <Molecule Name>
BTM05027

>  <Molecule Name 2>
BTM05027

>  <InChI>
InChI=1S/C15H11Cl2NO5S/c16-13-8(15(22)10-2-1-5-24-10)3-4-9(14(13)17)23-7-11(19)18-6-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

>  <InChiKey>
RFIDLKRCNSUQMO-UHFFFAOYSA-N

>  <SMILES>
C=1C=CSC1C(=O)C2=C(Cl)C(Cl)=C(OCC(=O)NCC(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H11Cl2NO5S

>  <Major_Isotope_Mass>
386.973499

>  <ALogP>
3.5017

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05027

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AGHANLSBXUWXTB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CSC1C(=O)C2=C(Cl)C(Cl)=C(OCC(O)=O)C=C2

>  <Precursor_InChI>
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

>  <Precursor_InChIKey>
AGHANLSBXUWXTB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
329.952

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 N -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -2.2499 0.0 0
M  V30 20 C -6.4951 -4.4999 0.0 0
M  V30 21 C -9.0932 -2.9999 0.0 0
M  V30 22 C -7.7942 -5.2499 0.0 0
M  V30 23 C -9.0932 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsap@@`PSdmVR[efu{UUDjJZmZjjj`@@H@@@ !BUpJWoWy@rOrW@gx@e{w~`Dc|epIW@db}_dA~Wtc|RKuHoTc|R@IHoTb}ROp

>  <Molecule Name>
BTM05028

>  <Molecule Name 2>
BTM05028

>  <InChI>
InChI=1S/C15H15NO7/c17-10-11(18)13(14(20)21)23-15(12(10)19)22-8-5-7-3-1-2-4-9(7)16-6-8/h1-6,10-13,15,17-19H,(H,20,21)

>  <InChiKey>
WIUKYBTWEDPGIO-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=2C(N=C1)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H15NO7

>  <Major_Isotope_Mass>
321.084852

>  <ALogP>
0.0741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05028

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQQDNMHUOLMLNJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=2C(N=C1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H

>  <Precursor_InChIKey>
IQQDNMHUOLMLNJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0527

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 5.1961 2.4999 0.0 0
M  V30 7 N 4.3301 0.0 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 S 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 6.9282 -1.5 0.0 0
M  V30 19 N 0.866 0.0 0.0 0
M  V30 20 O 7.7942 -2.0 0.0 0
M  V30 21 C 0.866 1.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 8.6602 -1.5 0.0 0
M  V30 24 O 9.5262 -2.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 10.3923 -1.5 0.0 0
M  V30 27 O 7.7942 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 11.2583 -2.0 0.0 0
M  V30 30 C 10.3923 -0.5 0.0 0
M  V30 31 O 9.5262 0.9999 0.0 0
M  V30 32 O 11.2583 -3.0 0.0 0
M  V30 33 O 12.1243 -1.5 0.0 0
M  V30 34 O 11.2583 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 8
M  V30 35 1 11 12
M  V30 36 1 16 18
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZTND@FDlnego`XPHaPHrJIJZIQYIYJHqJJYQT\JZ^Q[WPAEPPQUUUUMDP@@ !BbKvH_Gx?bKvHoXa|_c~HoWx@bKu~Oxa|bGrHoXb}_`BH_Ha|bKu~@Hb}_c|H?U\}_c|w@ky?BCuWO]^}bGq~O{x?

>  <Molecule Name>
BTM05029

>  <Molecule Name 2>
BTM05029

>  <InChI>
InChI=1S/C23H27ClN2O7S/c1-25(2)8-3-9-26-14-6-5-13(11-17(14)34-16-7-4-12(24)10-15(16)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h4-7,10-11,18-21,23,27-29H,3,8-9H2,1-2H3,(H,30,31)

>  <InChiKey>
WLFAHTNGYCRUOM-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC=2N(CCCN(C)C)C3=C(SC2C=C1)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H27ClN2O7S

>  <Major_Isotope_Mass>
510.12275

>  <ALogP>
3.0843

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05029

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HICFFJZGXWEIHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC=2N(CCCN(C)C)C3=C(SC2C=C1)C=C(O)C=C3

>  <Precursor_InChI>
InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3

>  <Precursor_InChIKey>
HICFFJZGXWEIHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.0906

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 C 5.1961 2.25 0.0 0
M  V30 4 C 6.4951 4.5 0.0 0
M  V30 5 C 6.4951 1.5 0.0 0
M  V30 6 C 7.7942 3.75 0.0 0
M  V30 7 N 6.4951 0.0 0.0 0
M  V30 8 C 7.7942 2.25 0.0 0
M  V30 9 C 7.7942 -0.75 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 S 9.0932 1.5 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 -3.0 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 10.3923 -2.25 0.0 0
M  V30 19 N 1.299 0.0 0.0 0 CHG=1
M  V30 20 O 11.6913 -3.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 C 2.049 1.299 0.0 0
M  V30 23 C 0.549 1.299 0.0 0
M  V30 24 O -1.299 0.0 0.0 0
M  V30 25 C 0.0 -2.25 0.0 0
M  V30 26 C -2.598 -0.75 0.0 0
M  V30 27 O 1.299 -3.0 0.0 0
M  V30 28 C -1.299 -3.0 0.0 0
M  V30 29 C -3.8971 0.0 0.0 0
M  V30 30 C -2.598 -2.25 0.0 0
M  V30 31 O -1.299 -4.5 0.0 0
M  V30 32 O -3.8971 1.5 0.0 0
M  V30 33 O -5.1961 -0.75 0.0 0
M  V30 34 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 8
M  V30 35 1 11 12
M  V30 36 1 16 18
M  V30 37 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZTNDHFDlnego`XPHaPHRgHhdiheEdediMBhieEQpiiyEm]@DUAAEUUUTtQ@@@ !B_`BH?M_|_`A~@Hc|upI~@Hb}_`CW@hc|b@I~@Gx@bKvH?H`B_`CJKwx@PAY@J_M{rb}_ElhoPBgs^?M{rb~t^Lho

>  <Molecule Name>
BTM05030

>  <Molecule Name 2>
BTM05030

>  <InChI>
InChI=1S/C23H27ClN2O7S/c1-26(2,22-20(30)18(28)19(29)21(33-22)23(31)32)9-3-8-25-14-6-5-13(27)11-17(14)34-16-7-4-12(24)10-15(16)25/h4-7,10-11,18-22,28-30H,3,8-9H2,1-2H3,(H-,27,31,32)/p+1

>  <InChiKey>
PZVSWZSPMKYAMG-UHFFFAOYSA-O

>  <SMILES>
ClC1=CC=2N(CCC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)C4=C(SC2C=C1)C=C(O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H28ClN2O7S

>  <Major_Isotope_Mass>
511.130575

>  <ALogP>
1.4785

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05030

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HICFFJZGXWEIHN-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC=2N(CCCN(C)C)C3=C(SC2C=C1)C=C(O)C=C3

>  <Precursor_InChI>
InChI=1S/C17H19ClN2OS/c1-19(2)8-3-9-20-14-6-5-13(21)11-17(14)22-16-7-4-12(18)10-15(16)20/h4-7,10-11,21H,3,8-9H2,1-2H3

>  <Precursor_InChIKey>
HICFFJZGXWEIHN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.0906

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4952 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0 CFG=1
M  V30 16 C 2.049 1.299 0.0 0
M  V30 17 C 0.549 1.299 0.0 0
M  V30 18 C -1.299 0.0 0.0 0 CFG=2
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 O -1.299 1.5 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C -2.598 -2.25 0.0 0 CFG=1
M  V30 24 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 18 15
M  V30 18 1 15 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 23 21
M  V30 23 1 23 24 CFG=1
M  V30 24 1 9 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 18 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkYrJZIQSIZSPq[BUUkUUUUUUUUatbfp@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_UToWqZH@gx?_`BH_Xa}_c~H_P

>  <Molecule Name>
BTM05031

>  <Molecule Name 2>
BTM05031

>  <InChI>
InChI=1S/C16H28O8/c1-7-4-5-8(9(17)6-7)16(2,3)24-15-12(20)10(18)11(19)13(23-15)14(21)22/h7-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t7-,8-,9-,10?,11?,12?,13?,15?/m1/s1

>  <InChiKey>
LKKZCDLWUNZIIV-PTEAYNSPSA-N

>  <SMILES>
C1C[C@H]([C@@H](C[C@@H]1C)O)C(C)(OC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.4275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05031

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_SMILE>
C1C[C@H]([C@@H](C[C@@H]1C)O)C(C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 20 O -5.3301 1.0 0.0 0
M  V30 21 C -4.3301 2.0 0.0 0
M  V30 22 C -3.3301 1.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 9 11
M  V30 25 1 19 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 15 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@H@@HIrVkYR[efu{eiQJRujjjjjjjjpZNRX@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?\{cWo[QxbGvH_P

>  <Molecule Name>
BTM05032

>  <Molecule Name 2>
BTM05032

>  <InChI>
InChI=1S/C16H28O8/c1-7-4-5-8(16(2,3)22)9(6-7)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h7-13,15,17-19,22H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9-,10?,11?,12?,13?,15?/m1/s1

>  <InChiKey>
WFMMSESEUZVZOV-PTEAYNSPSA-N

>  <SMILES>
C1C[C@H]([C@@H](C[C@@H]1C)OC2OC(C(O)=O)C(C(C2O)O)O)C(C)(O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H28O8

>  <Major_Isotope_Mass>
348.178418

>  <ALogP>
-1.4275

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05032

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_SMILE>
C1C[C@H]([C@@H](C[C@@H]1C)O)C(C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=1
M  V30 7 C -1.299 0.0 0.0 0 CFG=2
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 12 O -2.799 1.5 0.0 0
M  V30 13 C -1.299 3.0 0.0 0
M  V30 14 C 0.2009 1.5 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 16 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16 CFG=3
M  V30 16 1 11 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAR@HHpSP@cIIChheHdiruUUUUbdXeP@ !BPA[JK}^}_`A~O}]}bKwW@gx?_c?s^M^}mGbHoXb}

>  <Molecule Name>
BTM05033

>  <Molecule Name 2>
BTM05033

>  <InChI>
InChI=1S/C10H20O5S/c1-7-4-5-8(10(2,3)11)9(6-7)15-16(12,13)14/h7-9,11H,4-6H2,1-3H3,(H,12,13,14)/t7-,8-,9-/m1/s1

>  <InChiKey>
JUFUFCDIPCNBOR-IWSPIJDZSA-N

>  <SMILES>
C1C[C@H]([C@@H](C[C@@H]1C)OS(O)(=O)=O)C(C)(O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H20O5S

>  <Major_Isotope_Mass>
252.103145

>  <ALogP>
0.1684

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05033

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_SMILE>
C1C[C@H]([C@@H](C[C@@H]1C)O)C(C)(O)C

>  <Precursor_InChI>
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1

>  <Precursor_InChIKey>
LMXFTMYMHGYJEI-IWSPIJDZSA-N

>  <Precursor_Major_Isotope_Mass>
172.1463

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 O 6.4951 1.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C 10.3923 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 11.6913 4.5 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 O 12.9903 3.75 0.0 0
M  V30 19 O 11.6913 6.0 0.0 0
M  V30 20 N 2.598 -2.25 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnmpr@JJsKTTuZ@HrQIQISSYIQRrjjfZjZf@@ !BbGwW_X`BupJH_Wx@uwvH?H`BupI~@Ha}_`BH@m\BbGwW_Wx@_c~H@gx@bGt

>  <Molecule Name>
BTM05034

>  <Molecule Name 2>
BTM05034

>  <InChI>
InChI=1S/C13H23N3O6S/c1-2-5-23-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)

>  <InChiKey>
IJQSYVSEZCHJFD-UHFFFAOYSA-N

>  <SMILES>
C(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23N3O6S

>  <Major_Isotope_Mass>
349.130756

>  <ALogP>
-2.8912

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05034

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PVWOIHVRPOBWPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CI)C

>  <Precursor_InChI>
InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3

>  <Precursor_InChIKey>
PVWOIHVRPOBWPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
169.9592

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAp@@HIrVkIMrsZ}kjbUEKUUUT@EU@@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@MpKW_S\Buwt

>  <Molecule Name>
BTM05035

>  <Molecule Name 2>
BTM05035

>  <InChI>
InChI=1S/C16H22O7/c1-2-3-4-9-5-7-10(8-6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5-8,11-14,16-19H,2-4H2,1H3,(H,20,21)

>  <InChiKey>
GERIAFADWKOZEM-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C(C=C1)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22O7

>  <Major_Isotope_Mass>
326.136553

>  <ALogP>
-0.7303

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05035

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYYZDBDROVLTJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)CCCC

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

>  <Precursor_InChIKey>
CYYZDBDROVLTJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|B`HSB@HrRPzIKIJUVh@Jh@@ !B]Gosny]|RHIWwPE?U?rWWS\CUpIWOU^BUsuW``

>  <Molecule Name>
BTM05036

>  <Molecule Name 2>
BTM05036

>  <InChI>
InChI=1S/C10H14O4S/c1-2-3-4-9-5-7-10(8-6-9)14-15(11,12)13/h5-8H,2-4H2,1H3,(H,11,12,13)

>  <InChiKey>
AVWZRFARBSWALL-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=CC=C(C=C1)CCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14O4S

>  <Major_Isotope_Mass>
230.06128

>  <ALogP>
0.6791

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05036

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CYYZDBDROVLTJU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)CCCC

>  <Precursor_InChI>
InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3

>  <Precursor_InChIKey>
CYYZDBDROVLTJU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 C 12.9903 -0.75 0.0 0
M  V30 4 C 9.0932 0.0 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 N 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 N 10.3923 2.25 0.0 0
M  V30 12 C 16.8874 0.0 0.0 0
M  V30 13 O 6.4951 1.5 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 10.3923 3.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 11.6913 4.5 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0
M  V30 19 O 12.9903 3.75 0.0 0
M  V30 20 O 11.6913 6.0 0.0 0
M  V30 21 N 2.598 -2.25 0.0 0
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 1.299 1.5 0.0 0
M  V30 24 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fa}pr@JJKHr\mz@HrQIQIQJXiJJVUUTtuTuL@@ !BuwvH_]\Bb@KW_Wx@bGwW@m_|bOrH@gx@uwu~@M_|bOsW_Xa}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM05037

>  <Molecule Name 2>
BTM05037

>  <InChI>
InChI=1S/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)

>  <InChiKey>
YGCGHOZSELIPKD-UHFFFAOYSA-N

>  <SMILES>
CCCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H25N3O6S

>  <Major_Isotope_Mass>
363.146407

>  <ALogP>
-3.1792

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05037

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMGBZBJJOKUPIA-UHFFFAOYSA-N

>  <Precursor_SMILE>
CCCCI

>  <Precursor_InChI>
InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3

>  <Precursor_InChIKey>
KMGBZBJJOKUPIA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.9748

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 C 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 C 11.2583 0.0 0.0 0
M  V30 13 O 4.3301 1.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 6.9282 2.5 0.0 0
M  V30 16 C 12.1243 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpr@JJkHvR}F@HrQIQIQJYYYQRrjjffjijX@@ !BbGwW_X`BupJH_Wx@uwvH@h`BupKW@gx@bGu~@M]}bOsW@ha}uwu~@Gx?bOq~@Ha}

>  <Molecule Name>
BTM05038

>  <Molecule Name 2>
BTM05038

>  <InChI>
InChI=1S/C15H27N3O6S/c1-2-3-4-7-25-9-11(14(22)17-8-13(20)21)18-12(19)6-5-10(16)15(23)24/h10-11H,2-9,16H2,1H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
AIOKZAFWWVBSMY-UHFFFAOYSA-N

>  <SMILES>
C(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H27N3O6S

>  <Major_Isotope_Mass>
377.162057

>  <ALogP>
-3.4672

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05038

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BLXSFCHWMBESKV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(CCI)CC

>  <Precursor_InChI>
InChI=1S/C5H11I/c1-2-3-4-5-6/h2-5H2,1H3

>  <Precursor_InChIKey>
BLXSFCHWMBESKV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
197.9905

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 N -0.866 1.0 0.0 0
M  V30 19 C -1.732 -0.4999 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@H`PSdmVR[efu~YqJrUjjjj``H@@ !B_`CW?Hc|bGu~`OC|u?rH?Ha}_hA~@Gx?bOrH_\`B_e?~@@`}rKvAOp

>  <Molecule Name>
BTM05039

>  <Molecule Name 2>
BTM05039

>  <InChI>
InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)5-20-13-10(17)8(15)9(16)11(21-13)12(18)19/h1-4,8-11,13,15-17H,5,14H2,(H,18,19)

>  <InChiKey>
SAAMRBUPRJCFMP-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)N)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-1.1658

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05039

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)N)CO

>  <Precursor_InChI>
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

>  <Precursor_InChIKey>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmap@I@PSfkER[efu{eQJSejjjj@`h@@ !B_`BH@m_|uwu~@M_|bOsW@m]}_`A~@Gx?u?qWwP`}?e}W?HD?rGwWoP

>  <Molecule Name>
BTM05040

>  <Molecule Name 2>
BTM05040

>  <InChI>
InChI=1S/C13H17NO7/c15-5-6-3-1-2-4-7(6)14-12-10(18)8(16)9(17)11(21-12)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)

>  <InChiKey>
IMFNWYIGVFNSLC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)NC2OC(C(O)C(O)C2O)C(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17NO7

>  <Major_Isotope_Mass>
299.100502

>  <ALogP>
-1.019

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05040

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)N)CO

>  <Precursor_InChI>
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

>  <Precursor_InChIKey>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 N -1.299 1.5 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknB`IaLH@cIICeEEmMZhH@@@ !BMKns~s\BRGqW_S\Be{tAPMx?mtIW@kx@

>  <Molecule Name>
BTM05041

>  <Molecule Name 2>
BTM05041

>  <InChI>
InChI=1S/C7H9NO4S/c8-7-4-2-1-3-6(7)5-12-13(9,10)11/h1-4H,5,8H2,(H,9,10,11)

>  <InChiKey>
XBOBNEOJIDFIIU-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)N)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H9NO4S

>  <Major_Isotope_Mass>
203.025229

>  <ALogP>
0.4301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05041

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)N)CO

>  <Precursor_InChI>
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

>  <Precursor_InChIKey>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -2.598 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcND@DCTf^YVUZ`HH@@ !BMxIW?XD@wc~W__A]Oe|w@ox?RCuW?P

>  <Molecule Name>
BTM05042

>  <Molecule Name 2>
BTM05042

>  <InChI>
InChI=1S/C9H11NO2/c1-7(12)10-9-5-3-2-4-8(9)6-11/h2-5,11H,6H2,1H3,(H,10,12)

>  <InChiKey>
RQJHQXMAFMCVHL-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=CC=C1)NC(=O)C)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11NO2

>  <Major_Isotope_Mass>
165.078979

>  <ALogP>
0.4495

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05042

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=C(C=CC=C1)N)CO

>  <Precursor_InChI>
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2

>  <Precursor_InChIKey>
VYFOAVADNIHPTR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
123.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.2436 -0.4067 0.0 0
M  V30 2 C 5.9128 0.3364 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 5.4128 1.2024 0.0 0
M  V30 5 C 6.9128 0.3364 0.0 0
M  V30 6 C 4.4346 0.9945 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.9128 2.0684 0.0 0
M  V30 9 C 7.4128 1.2024 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 6.9128 2.0684 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 4 6
M  V30 29 1 9 12
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoPJ@I^LzIQsWl@QdbbbVbtlrbTTrbqPVj}hFBbfjjjZb@@ !BHJVSiwy?|GsLiw}~|Kwpo[wpo[_p_Gsp_wz}m{wp_wy}|Kvw_wy|mw}~o_B}m{vw_OA?_g}~

>  <Molecule Name>
BTM05043

>  <Molecule Name 2>
BTM05043

>  <InChI>
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(26)17(25)18-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-7,11-15,20-22,26H,1H3,(H,18,25)(H,23,24)

>  <InChiKey>
PIDLCYITYQBQIJ-UHFFFAOYSA-N

>  <SMILES>
C=1(C(C)N(O)C(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O)SC3=C(C1)C=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H20N2O8S

>  <Major_Isotope_Mass>
412.094037

>  <ALogP>
-0.2106

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05043

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MWLSOWXNZPKENC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(C)N(O)C(=O)N)SC2=C(C1)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

>  <Precursor_InChIKey>
MWLSOWXNZPKENC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.0619

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 5.5 0.0 0
M  V30 2 C 0.0 4.5 0.0 0
M  V30 3 O -0.866 4.0 0.0 0
M  V30 4 C 0.866 4.0 0.0 0
M  V30 5 O 0.866 3.0 0.0 0
M  V30 6 C 1.732 4.5 0.0 0
M  V30 7 C 1.732 2.5 0.0 0
M  V30 8 O 1.732 5.5 0.0 0
M  V30 9 C 2.598 3.9999 0.0 0
M  V30 10 O 1.732 1.5 0.0 0
M  V30 11 C 2.598 3.0 0.0 0
M  V30 12 O 3.4641 4.4999 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 O 3.4641 2.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 1.4999 0.0 0
M  V30 17 N 1.732 -0.5 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 N 0.866 0.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -1.4999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 C 5.1961 -0.4999 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 C -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C 5.1961 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 1 19 21
M  V30 33 2 25 28
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTN@@@l`DBNIMKDfyYm^yVuYwDTRJFvn^Zjjj``P`@@`@HDh !B_c~Ho]]}upI~w{]}bKwW_]\B_m~~O}]}uwwW@gx?_`CWo]^}b@I~O}\B_`CWo]^}upJH@m\B_`A~@H`B

>  <Molecule Name>
BTM05044

>  <Molecule Name 2>
BTM05044

>  <InChI>
InChI=1S/C22H20N2O7/c25-17-18(26)20(21(28)29)31-22(19(17)27)30-15-11-10-12-6-4-5-9-14(12)16(15)24-23-13-7-2-1-3-8-13/h1-11,17-20,22,25-27H,(H,28,29)/b24-23+

>  <InChiKey>
APWSRBAJMSWBCM-WCWDXBQESA-N

>  <SMILES>
O(C1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20N2O7

>  <Major_Isotope_Mass>
424.127051

>  <ALogP>
3.2478

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05044

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MRQIXHXHHPWVIL-ISLYRVAYSA-N

>  <Precursor_SMILE>
OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2

>  <Precursor_InChI>
InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+

>  <Precursor_InChIKey>
MRQIXHXHHPWVIL-ISLYRVAYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0949

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 O 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 F 5.5621 2.1339 0.0 0
M  V30 8 F 5.1961 3.5 0.0 0
M  V30 9 F 6.5621 3.866 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 9.5262 1.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesqp`IV[`sbuGL@PrPyHBdLdTVdTjbfrRbeeMUULuTuL@@ !Bb@KW@gx@bGwW_Xc|mGos^}_|_c?W_]]}bGu~O}\B_c?W_Xa}u?rH?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM05045

>  <Molecule Name 2>
BTM05045

>  <InChI>
InChI=1S/C12H16F3N3O7S/c13-12(14,15)11(25)26-4-6(9(22)17-3-8(20)21)18-7(19)2-1-5(16)10(23)24/h5-6H,1-4,16H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)

>  <InChiKey>
WNFUZZXJIITAJR-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C(F)(F)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H16F3N3O7S

>  <Major_Isotope_Mass>
403.066106

>  <ALogP>
-1.6915

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05045

>  <Aromatic OH-glucuronidation>
GSH-conjugation of acyl chloride

>  <Reaction>
BTMR0226

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PNQBEPDZQUOCNY-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC(=O)C(F)(F)F

>  <Precursor_InChI>
InChI=1S/C2ClF3O/c3-1(7)2(4,5)6

>  <Precursor_InChIKey>
PNQBEPDZQUOCNY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
131.9589

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.4999 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 O -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 O 0.866 -2.0 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 O -2.598 1.0 0.0 0
M  V30 20 O -3.4641 -0.4999 0.0 0
M  V30 21 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 8 9
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmAq@FJmENR`bBQFQQQSHqJJYQ\DxLDPUUUMD@@ !BB@HHoWx@_c|H@m]|BOq~@C\}?g?W?C^}_`Bw?Wx?upHw?@b}M{twoP

>  <Molecule Name>
BTM05046

>  <Molecule Name 2>
BTM05046

>  <InChI>
InChI=1S/C12H12Cl2O7/c13-4-2-1-3-5(6(4)14)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12,15-17H,(H,18,19)

>  <InChiKey>
BZHHWZMZVONYKA-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(Cl)C=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12Cl2O7

>  <Major_Isotope_Mass>
337.996008

>  <ALogP>
1.344

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05046

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UMPSXRYVXUPCOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=CC=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H

>  <Precursor_InChIKey>
UMPSXRYVXUPCOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 O 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 N 7.7942 -0.75 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 O 10.3923 -2.25 0.0 0
M  V30 16 N 11.6913 0.0 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 C 5.1961 -0.75 0.0 0
M  V30 19 C 12.9903 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 15.5884 -0.75 0.0 0
M  V30 24 O 14.2894 1.5 0.0 0
M  V30 25 N 2.598 -2.25 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 O 1.299 1.5 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcgqq@M^FIpV}WlDPPHrJJIJXqJJ[IJJVLeAAQULuTuL@@@ !B_c~Ho]^}bOq~Owx?bKvH_]^}bOrHoWx@bOrH?M\B_`BHoWx@bOsW@hb}uwu~@Gx?bOq~@Hb}

>  <Molecule Name>
BTM05047

>  <Molecule Name 2>
BTM05047

>  <InChI>
InChI=1S/C16H20ClN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-10,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)

>  <InChiKey>
OXHZTQNTCUTBCC-UHFFFAOYSA-N

>  <SMILES>
C1(=C(Cl)C=CC=C1O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20ClN3O7S

>  <Major_Isotope_Mass>
433.071049

>  <ALogP>
-0.4628

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05047

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0235

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UMPSXRYVXUPCOS-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(Cl)C=CC=C1O

>  <Precursor_InChI>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H

>  <Precursor_InChIKey>
UMPSXRYVXUPCOS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.9639

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -2.0 0.0 0 CHG=1
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -3.0 0.0 0
M  V30 4 C 6.9282 -1.5 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 2.598 0.0 0.0 0
M  V30 12 P 1.732 -0.5 0.0 0
M  V30 13 O 2.598 -0.9999 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 0.866 -1.9999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhq@QDEFlx@QkpANRQPqHiRYBeTAASU@@@ !BbGwWoWx@_c~H?Ha}uwvHoX`BbGvH?OMxbGvt^H`BPBd

>  <Molecule Name>
BTM05048

>  <Molecule Name 2>
BTM05048

>  <InChI>
InChI=1S/C11H18O4PS/c1-9-8-10(6-7-11(9)17(4)5)15-16(12,13-2)14-3/h6-8H,1-5H3/q+1

>  <InChiKey>
YBCNTCARZKNWLC-UHFFFAOYSA-N

>  <SMILES>
O=P(OC1=CC(=C(C=C1)[S+](C)C)C)(OC)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H18O4PS

>  <Major_Isotope_Mass>
277.066342

>  <ALogP>
2.4519

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05048

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZNRZGJAHNMGWQN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=P(OC1=CC(=C(C=C1)SC)C)(OC)OC

>  <Precursor_InChI>
InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3

>  <Precursor_InChIKey>
ZNRZGJAHNMGWQN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
262.0428

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 1.5 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 C -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 2.25 0.0 0
M  V30 23 C -6.4951 -4.4999 0.0 0
M  V30 24 C -9.0932 -2.9999 0.0 0
M  V30 25 C -9.0932 1.5 0.0 0
M  V30 26 C -7.7942 -5.2499 0.0 0
M  V30 27 C -5.1961 -5.2499 0.0 0
M  V30 28 C -9.0932 -4.4999 0.0 0
M  V30 29 C -7.7942 -6.7499 0.0 0
M  V30 30 C -5.1961 -6.7499 0.0 0
M  V30 31 C -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 1 19 20
M  V30 33 2 22 25
M  V30 34 2 26 28
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eolXF@@I@DBNMKDfyYm^yYUywDTRrjFfvn^Zjjj`@@@@@`@@@ !BupKWoWx@bOsW@gx@u{u~@H`BupKW@gx@_`BH@m\B_`BHoWx@u?rH?H`Bu?q~@Ha}_`CW_]\BupKW?M^}

>  <Molecule Name>
BTM05049

>  <Molecule Name 2>
BTM05049

>  <InChI>
InChI=1S/C24H21NO6/c26-19-20(27)22(24(29)30)31-23(21(19)28)25-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19-23,25-28H,(H,29,30)

>  <InChiKey>
IPNXKENOYCDYLZ-UHFFFAOYSA-N

>  <SMILES>
N(C=1C=2C(C3=C(C=4C(C=C3)=CC=CC4)C1)=CC=CC2)C5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H21NO6

>  <Major_Isotope_Mass>
419.136887

>  <ALogP>
2.4381

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05049

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KIVUHCNVDWYUNP-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC=1C=2C(C3=C(C=4C(C=C3)=CC=CC4)C1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2

>  <Precursor_InChIKey>
KIVUHCNVDWYUNP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
243.1047

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C 0.866 -3.0 0.0 0
M  V30 3 C 0.866 -2.0 0.0 0
M  V30 4 C 1.732 -3.4999 0.0 0
M  V30 5 C 1.732 -1.4999 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0 CFG=2
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 3.4641 -1.4999 0.0 0 CFG=2
M  V30 10 C 3.4641 -2.5 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 14 C 4.3301 -1.9999 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0 CFG=1
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 O 0.0 1.4999 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 5.1961 -0.4999 0.0 0 CFG=2
M  V30 21 C 4.538 0.9781 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 O 2.598 1.0 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 C 5.9392 0.1691 0.0 0 CFG=2
M  V30 26 C 6.1096 -0.9067 0.0 0
M  V30 27 C 5.5325 1.0826 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 30 O 2.598 3.0 0.0 0
M  V30 31 O 6.9174 -0.0387 0.0 0
M  V30 32 O -1.732 2.4999 0.0 0
M  V30 33 O -0.866 3.9999 0.0 0
M  V30 34 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 5
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15
M  V30 15 1 16 13
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 20 16
M  V30 20 1 16 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 25 20
M  V30 25 1 20 26 CFG=3
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 25 31 CFG=3
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 6 7
M  V30 35 1 13 12 CFG=1
M  V30 36 1 17 20
M  V30 37 1 24 29
M  V30 38 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 8 9 13 16 20 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPI@@@EHfkgo`X\bbRfbbfrTTrbbTrLUCFa`VWQprsSUUUUUUUUSUU\LKaBHr^SICH@ !Bu?sWoWx@upKW@gx@u{wW@gx@_c?W@m^}_`CWo]\BupJw?G{__`Aoi]^}bGvw_V?jtX@SfM_|_m?~OzU`_`CWo]^}

>  <Molecule Name>
BTM05050

>  <Molecule Name 2>
BTM05050

>  <InChI>
InChI=1S/C25H36O9/c1-24-7-5-11(26)9-15(24)16(33-23-20(30)18(28)19(29)21(34-23)22(31)32)10-12-13-3-4-17(27)25(13,2)8-6-14(12)24/h9,12-14,16-21,23,27-30H,3-8,10H2,1-2H3,(H,31,32)/t12-,13-,14-,16+,17-,18?,19?,20?,21?,23?,24+,25-/m0/s1

>  <InChiKey>
XFUAWEWWYFUTQV-UNNYXTIISA-N

>  <SMILES>
C1C[C@@]2([C@@H]3[C@@H](C[C@H](C2=CC1=O)OC4OC(C(C(C4O)O)O)C(O)=O)[C@@H]5CC[C@@H]([C@@]5(C)CC3)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36O9

>  <Major_Isotope_Mass>
480.235933

>  <ALogP>
-1.9563

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05050

>  <Aromatic OH-glucuronidation>
6-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0159

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

>  <Precursor_SMILE>
C1C[C@@]2([C@@H]3[C@@H](C[C@H](C2=CC1=O)O)[C@@H]4CC[C@@H]([C@@]4(C)CC3)O)C

>  <Precursor_InChI>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

>  <Precursor_InChIKey>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

>  <Precursor_Major_Isotope_Mass>
304.2038

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5144 1.1542 0.0 0
M  V30 2 C 7.5363 0.9462 0.0 0
M  V30 3 C 7.2273 -0.0047 0.0 0
M  V30 4 C 6.8672 1.6894 0.0 0
M  V30 5 C 6.2491 -0.2126 0.0 0
M  V30 6 C 5.889 1.4815 0.0 0
M  V30 7 C 5.58 0.5304 0.0 0 CFG=2
M  V30 8 C 5.9401 -1.1637 0.0 0 CFG=2
M  V30 9 C 4.6018 0.3225 0.0 0 CFG=2
M  V30 10 C 4.9109 1.2736 0.0 0
M  V30 11 O 6.6092 -1.9068 0.0 0
M  V30 12 C 4.962 -1.3716 0.0 0
M  V30 13 C 4.2928 -0.6284 0.0 0 CFG=1
M  V30 14 C 3.9327 1.0657 0.0 0
M  V30 15 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 16 C 2.9546 0.8577 0.0 0
M  V30 17 C 2.6455 -0.0932 0.0 0 CFG=2
M  V30 18 C 2.8147 -1.7024 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0 CFG=2
M  V30 20 C 1.9024 0.5758 0.0 0
M  V30 21 C 1.8365 -1.4945 0.0 0
M  V30 22 O 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 C -1.732 -0.4999 0.0 0
M  V30 27 O 0.866 -2.0 0.0 0
M  V30 28 C -0.866 -1.9999 0.0 0
M  V30 29 C -2.598 0.0 0.0 0
M  V30 30 C -1.732 -1.4999 0.0 0
M  V30 31 O -0.866 -2.9999 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 5
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 9 14 CFG=3
M  V30 14 1 15 13
M  V30 15 1 14 16
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 7
M  V30 35 1 13 12 CFG=1
M  V30 36 1 16 17
M  V30 37 1 19 21
M  V30 38 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 8 9 13 15 17 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPI@@@EJnego`X\bbRfbbeRfbQTRbfTUCFag`RQVusSUUUUUUUUSUU\LKaBHrNPIIH@ !Bu?sWoWx@u?sW@gx@u{wW@gx@_c?W@m^}_`CW?M\B_`AoiV?jtX@SfJU`gr[KNvW`gr[TAM|fRsmexFW`Zf~_Ii~f

>  <Molecule Name>
BTM05051

>  <Molecule Name 2>
BTM05051

>  <InChI>
InChI=1S/C25H36O9/c1-24-7-5-11(26)9-15(24)16(27)10-12-13-3-4-17(25(13,2)8-6-14(12)24)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h9,12-14,16-21,23,27-30H,3-8,10H2,1-2H3,(H,31,32)/t12-,13-,14-,16+,17-,18?,19?,20?,21?,23?,24+,25-/m0/s1

>  <InChiKey>
LVQMSXVSCPKDAO-UNNYXTIISA-N

>  <SMILES>
C1C[C@@]2([C@@H]3[C@@H](C[C@H](C2=CC1=O)O)[C@@H]4CC[C@@H]([C@@]4(C)CC3)OC5OC(C(C(C5O)O)O)C(O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H36O9

>  <Major_Isotope_Mass>
480.235933

>  <ALogP>
-1.9563

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05051

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

>  <Precursor_SMILE>
C1C[C@@]2([C@@H]3[C@@H](C[C@H](C2=CC1=O)O)[C@@H]4CC[C@@H]([C@@]4(C)CC3)O)C

>  <Precursor_InChI>
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1

>  <Precursor_InChIKey>
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

>  <Precursor_Major_Isotope_Mass>
304.2038

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 5.1961 0.4999 0.0 0
M  V30 4 O 3.8301 0.866 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 O 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 N 0.0 -0.5 0.0 0
M  V30 10 C -0.9135 -0.0932 0.0 0
M  V30 11 C -0.1045 -1.4945 0.0 0
M  V30 12 N -1.2225 0.8577 0.0 0
M  V30 13 C -1.5826 -0.8364 0.0 0
M  V30 14 N -1.0826 -1.7024 0.0 0
M  V30 15 C -2.2007 1.0657 0.0 0
M  V30 16 C -2.5608 -0.6284 0.0 0
M  V30 17 N -2.8698 0.3225 0.0 0
M  V30 18 N -3.2299 -1.3716 0.0 0
M  V30 19 C -4.2081 -1.1637 0.0 0
M  V30 20 O -4.8772 -1.9068 0.0 0
M  V30 21 C -4.5171 -0.2126 0.0 0
M  V30 22 C -5.8553 -1.6989 0.0 0
M  V30 23 O -3.8479 0.5304 0.0 0
M  V30 24 C -5.4952 -0.0047 0.0 0
M  V30 25 C -6.5245 -2.4421 0.0 0
M  V30 26 C -6.1643 -0.7479 0.0 0
M  V30 27 O -5.8042 0.9462 0.0 0
M  V30 28 O -6.2154 -3.3931 0.0 0
M  V30 29 O -7.5026 -2.2341 0.0 0
M  V30 30 O -7.1425 -0.5399 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 13 14
M  V30 31 1 16 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`ZEH@AMK@hhDLJLfemck`OCIIJdeEDeeeDhieDYYxEuLuUU@`UUUSTP@@ !BPAY_Egx@rb}@J\hoPBgJKtCyXr_H_Gy?cD\hGWAmwk~^w?@]gm|hwO@]pXCpGY{_JMphwA^C|AwpGP

>  <Molecule Name>
BTM05052

>  <Molecule Name 2>
BTM05052

>  <InChI>
InChI=1S/C14H20N5O10P/c20-7-8(21)10(14(23)24)29-13(9(7)22)18-11-6-12(16-3-15-11)19(4-17-6)1-2-28-5-30(25,26)27/h3-4,7-10,13,20-22H,1-2,5H2,(H,23,24)(H,15,16,18)(H2,25,26,27)

>  <InChiKey>
VFMWNYNUSWCPLY-UHFFFAOYSA-N

>  <SMILES>
C12=C(N=CN1CCOCP(O)(O)=O)C(=NC=N2)NC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N5O10P

>  <Major_Isotope_Mass>
449.094778

>  <ALogP>
-2.4928

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05052

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SUPKOOSCJHTBAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(N=CN1CCOCP(O)(O)=O)C(=NC=N2)N

>  <Precursor_InChI>
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

>  <Precursor_InChIKey>
SUPKOOSCJHTBAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.0626

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -0.866 0.9999 0.0 0
M  V30 2 C 0.0 1.4999 0.0 0
M  V30 3 C 0.866 0.9999 0.0 0
M  V30 4 C 0.0 2.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 1.5 0.0 0
M  V30 7 Cl -0.866 2.9999 0.0 0
M  V30 8 C 0.866 2.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 Cl 2.598 1.0 0.0 0
M  V30 11 C 1.732 2.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 11
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@BZ\gIZ`bFQDhcHhhheCBhieEqWhpQEEUUMD@@ !B_c|wOXb}uwq~op`B_k|wOS\}bKw~_}_|M{u~@K_}_c?W@c_|BKtwoS^}

>  <Molecule Name>
BTM05053

>  <Molecule Name 2>
BTM05053

>  <InChI>
InChI=1S/C12H11Cl3O7/c13-3-1-2-4(14)9(5(3)15)21-12-8(18)6(16)7(17)10(22-12)11(19)20/h1-2,6-8,10,12,16-18H,(H,19,20)

>  <InChiKey>
VDBRWFSEGSLETQ-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(Cl)=C1Cl)Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O7

>  <Major_Isotope_Mass>
371.957036

>  <ALogP>
2.0084

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05053

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(Cl)=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

>  <Precursor_InChIKey>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 O 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfKt^cv\DPPHuDYEEDeMeLhildhiXrTDEEULuTuL@@@ !BupI~@M]}bOsW?M\BbKu~@M]}bOsW?Hb}_`BH@h`BupI~@Hb}_`BH@m_|bKwWoWx@_c~H@gx@bKt

>  <Molecule Name>
BTM05054

>  <Molecule Name 2>
BTM05054

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-1-2-8(18)14(13(7)25)29-6-10(15(26)20-5-12(23)24)21-11(22)4-3-9(19)16(27)28/h1-2,9-10,25H,3-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
AQQIVBCGGSEIMM-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(Cl)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.329

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05054

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(Cl)=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

>  <Precursor_InChIKey>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 2.4999 0.0 0
M  V30 2 C 7.7942 2.9999 0.0 0
M  V30 3 C 7.7942 3.9999 0.0 0
M  V30 4 C 6.9282 2.4999 0.0 0
M  V30 5 O 8.6602 4.4999 0.0 0
M  V30 6 C 6.9282 4.4999 0.0 0
M  V30 7 S 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 2.9999 0.0 0
M  V30 9 Cl 6.9282 5.4999 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\DPpHEDYEEEMEUDhildhiYrTDQEULuTuL@@@ !BoX`BbC}~@Gy}bKwW_Xc|bC}~Owz}us}~@m^}upA~o]\Bus}~?M^}u{wWOwx?_osWoXb}u?sWOwx

>  <Molecule Name>
BTM05055

>  <Molecule Name 2>
BTM05055

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-1-3-10(13(18)14(7)25)29-6-9(15(26)20-5-12(23)24)21-11(22)4-2-8(19)16(27)28/h1,3,8-9,25H,2,4-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
CRLMSYVMSQTHRS-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.2016

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05055

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(Cl)=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

>  <Precursor_InChIKey>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.9282 2.4999 0.0 0
M  V30 7 Cl 6.9282 5.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 C 7.7942 2.9999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfSt^cv\DPrHDDYEEEMCeDhildhiYrTDQEULuTuL@@@ !BbOrHoWx@_c~H?M_|bOrHoWx@bOrHoX`B_c~Ho]^}bKu~Ox`B_c~HoXb}bOrH?Gx?_`BHoWx?bOp

>  <Molecule Name>
BTM05056

>  <Molecule Name 2>
BTM05056

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-1-3-10(14(25)13(7)18)29-6-9(15(26)20-5-12(23)24)21-11(22)4-2-8(19)16(27)28/h1,3,8-9,25H,2,4-6,19H2,(H,20,26)(H,21,22)(H,23,24)(H,27,28)

>  <InChiKey>
CUEAOFXDOQYOOP-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(Cl)=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.329

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05056

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(Cl)=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

>  <Precursor_InChIKey>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 O 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 6.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\DPpHEDZbLbbbfbJtRbfrRbegISUUUULuTuL`@@ !B_`CW@h`Buwu~@Ha}_`CW?Hc|bOq~@Ha}b@I~Oxa}u{vH_Wx?b@I~Oxa}bGvH@h`B_c}~@Ha}_c~H@`

>  <Molecule Name>
BTM05057

>  <Molecule Name 2>
BTM05057

>  <InChI>
InChI=1S/C16H20Cl3N3O7S/c17-6-3-9(13(19)14(26)12(6)18)30-5-8(15(27)21-4-11(24)25)22-10(23)2-1-7(20)16(28)29/h3,7-9,12,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
RCMQGEFNNGLIGV-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(C=C(Cl)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O7S

>  <Major_Isotope_Mass>
503.008754

>  <ALogP>
-0.9127

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05057

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(Cl)=C1Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H

>  <Precursor_InChIKey>
XGCHAIDDPMFRLJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 N 7.7942 0.0 0.0 0
M  V30 16 C 6.9282 5.4999 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 8.6602 -0.5 0.0 0
M  V30 20 C 6.0621 6.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqr@INfrp^cv\@QdbbTRfrbTrrrbe`mUUUUMMMSTt@@ !BbOq~Owx@bKwW_]_|bOrH?Gx?u?rHo]]}_`CW_Xc|u?q~O}_|bKwW_]]}_c}~O}\BbKwW_]\B_c|

>  <Molecule Name>
BTM05058

>  <Molecule Name 2>
BTM05058

>  <InChI>
InChI=1S/C18H29N3O7S/c1-2-10-3-5-14(13(22)7-10)29-9-12(17(26)20-8-16(24)25)21-15(23)6-4-11(19)18(27)28/h2,10-14,22H,1,3-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
ILYDCVVESQLQTA-UHFFFAOYSA-N

>  <SMILES>
C=CC1CC(O)C(CC1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O7S

>  <Major_Isotope_Mass>
431.172621

>  <ALogP>
-2.6026

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05058

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLJFKNONPLNAPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC1CC2OC2CC1

>  <Precursor_InChI>
InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2

>  <Precursor_InChIKey>
SLJFKNONPLNAPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqr@I^fqt^cv\@QdbbTRfRTrfJRbe`mUUUUSKUSTt@@ !Bu?rH@gx@u{vH_Xc|upKW@h`B_c?Wo]]}bGwWoXa}upI~Ox`B_c~H_Xa}b@JH@gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM05059

>  <Molecule Name 2>
BTM05059

>  <InChI>
InChI=1S/C18H29N3O7S/c1-2-10-3-5-13(22)14(7-10)29-9-12(17(26)20-8-16(24)25)21-15(23)6-4-11(19)18(27)28/h2,10-14,22H,1,3-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
JJZAUVQXKOVFEC-UHFFFAOYSA-N

>  <SMILES>
C=CC1CC(C(O)CC1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H29N3O7S

>  <Major_Isotope_Mass>
431.172621

>  <ALogP>
-2.6026

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05059

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SLJFKNONPLNAPF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=CC1CC2OC2CC1

>  <Precursor_InChI>
InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2

>  <Precursor_InChIKey>
SLJFKNONPLNAPF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.8167 -6.2357 0.0 0
M  V30 2 C 8.2004 -4.8517 0.0 0
M  V30 3 N 8.9579 -3.5396 0.0 0
M  V30 4 N 6.7185 -4.5367 0.0 0
M  V30 5 C 7.9442 -2.4138 0.0 0
M  V30 6 C 6.5602 -3.03 0.0 0
M  V30 7 O 8.4783 -1.0152 0.0 0
M  V30 8 C 5.2481 -2.2725 0.0 0
M  V30 9 C 6.6395 -1.517 0.0 0
M  V30 10 C 5.1119 -0.8314 0.0 0
M  V30 11 C 3.9361 -3.03 0.0 0
M  V30 12 C 7.8798 -0.7876 0.0 0
M  V30 13 C 5.6413 -0.544 0.0 0
M  V30 14 C 3.9361 0.0 0.0 0
M  V30 15 C 2.624 -2.2725 0.0 0
M  V30 16 C 8.0686 0.6836 0.0 0
M  V30 17 C 5.4481 0.8209 0.0 0
M  V30 18 C 2.624 -0.7575 0.0 0
M  V30 19 C 6.798 1.5087 0.0 0
M  V30 20 O 1.312 0.0 0.0 0
M  V30 21 C 0.0 -0.7575 0.0 0
M  V30 22 O -1.312 0.0 0.0 0
M  V30 23 C 0.0 -2.2725 0.0 0
M  V30 24 C -2.624 -0.7575 0.0 0
M  V30 25 O 1.312 -3.03 0.0 0
M  V30 26 C -1.312 -3.03 0.0 0
M  V30 27 C -3.9361 0.0 0.0 0
M  V30 28 C -2.624 -2.2725 0.0 0
M  V30 29 O -1.312 -4.545 0.0 0
M  V30 30 O -3.9361 1.515 0.0 0
M  V30 31 O -5.2481 -0.7575 0.0 0
M  V30 32 O -3.9361 -3.03 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 5 6
M  V30 33 1 15 18
M  V30 34 1 17 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TI@@DL@FLjackgodfU[fUW}efvRJGH`dimfjZ@@@JjjijB@@@ !BkrWGsBVoqyO__j|Zcm|_FR_clOUKaBVosi?v_q|YGqfPkRVosm|pSVblSe|pSR_cTDtXkDy_Sm}Q`CAMLHt

>  <Molecule Name>
BTM05060

>  <Molecule Name 2>
BTM05060

>  <InChI>
InChI=1S/C21H20N2O9/c24-13-14(25)16(17(27)28)32-18(15(13)26)31-12-8-6-11(7-9-12)21(10-4-2-1-3-5-10)19(29)22-20(30)23-21/h1-9,13-16,18,24-26H,(H,27,28)(H2,22,23,29,30)

>  <InChiKey>
RCYKZSJKDMUDIE-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)(C4=CC=CC=C4)NC(=O)NC1=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H20N2O9

>  <Major_Isotope_Mass>
444.11688

>  <ALogP>
0.3701

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05060

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XEEDURHPFVXALT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(O)C=C2)(C3=CC=CC=C3)NC(=O)NC1=O

>  <Precursor_InChI>
InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)

>  <Precursor_InChIKey>
XEEDURHPFVXALT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0847

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6332 -0.7601 0.0 0
M  V30 2 O 1.873 -2.0767 0.0 0
M  V30 3 O 3.3933 0.5564 0.0 0
M  V30 4 O 1.3166 0.0 0.0 0
M  V30 5 O 3.9498 -1.5202 0.0 0
M  V30 6 C 0.0 -0.7601 0.0 0
M  V30 7 C -1.3166 0.0 0.0 0
M  V30 8 C 0.0 -2.2804 0.0 0
M  V30 9 C -2.6332 -0.7601 0.0 0
M  V30 10 C -1.3125 -2.885 0.0 0
M  V30 11 C -2.6332 -2.2804 0.0 0
M  V30 12 C -3.9498 -3.0405 0.0 0 CFG=1
M  V30 13 N -5.3386 -2.4222 0.0 0
M  V30 14 C -2.6747 -3.8685 0.0 0
M  V30 15 C -4.1087 -4.5525 0.0 0
M  V30 16 C -6.3559 -3.552 0.0 0
M  V30 17 C -2.6631 -5.3124 0.0 0
M  V30 18 C -1.3283 -3.4894 0.0 0
M  V30 19 O -3.1612 -5.7183 0.0 0
M  V30 20 N -5.5957 -4.8686 0.0 0
M  V30 21 O -7.8678 -3.393 0.0 0
M  V30 22 C -1.4793 -6.2147 0.0 0
M  V30 23 C -0.0451 -4.0063 0.0 0
M  V30 24 C -0.1247 -5.5245 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 2 22 24
M  V30 24 1 10 11
M  V30 25 1 16 20
M  V30 26 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakPr@CY`cADe@DYIH]DeeHeEDeYJ}eoUj@Bj`Y@Hah`@ !B{whn`DtO`L{_dZwOxqb_dW~qxqc_tWz@Ia~oIZ|Zvto`IRVody`exBZ_Ia?`IP

>  <Molecule Name>
BTM05061

>  <Molecule Name 2>
BTM05061

>  <InChI>
InChI=1S/C15H12N2O6S/c18-13-15(17-14(19)16-13,10-4-2-1-3-5-10)11-6-8-12(9-7-11)23-24(20,21)22/h1-9H,(H,20,21,22)(H2,16,17,18,19)

>  <InChiKey>
PQESFHBJNXKIJD-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=C(OS(O)(=O)=O)C=C2)(C3=CC=CC=C3)NC(=O)NC1=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H12N2O6S

>  <Major_Isotope_Mass>
348.041607

>  <ALogP>
1.7795

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05061

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XEEDURHPFVXALT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=C(O)C=C2)(C3=CC=CC=C3)NC(=O)NC1=O

>  <Precursor_InChI>
InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)

>  <Precursor_InChIKey>
XEEDURHPFVXALT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0847

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -3.4641 -0.4999 0.0 0 CHG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -5.1961 1.5 0.0 0
M  V30 23 C -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 2 19 20
M  V30 25 2 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsapDC@PSdmVMNQSQJJYKSQJHbTgMVmUUUP@@D@@@ !BUpJWoWy@rOrW@gx@e{w~`D`BepIW@gy@?dAH@e\B_dAHoWy@UpIH@d`BRKt

>  <Molecule Name>
BTM05062

>  <Molecule Name 2>
BTM05062

>  <InChI>
InChI=1S/C15H15NO7/c17-10-11(18)13(14(20)21)22-15(12(10)19)23-16-7-3-5-8-4-1-2-6-9(8)16/h1-7,10-13,15,17-19H/p+1

>  <InChiKey>
IBQDMZJNWBABRN-UHFFFAOYSA-O

>  <SMILES>
O([N+]=1C=2C(C=CC1)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16NO7

>  <Major_Isotope_Mass>
322.092677

>  <ALogP>
-1.1837

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05062

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIIWGCBLYNDKBO-UHFFFAOYSA-N

>  <Precursor_SMILE>
[O-][N+]=1C=2C(C=CC1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <Precursor_InChIKey>
GIIWGCBLYNDKBO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0527

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 1.5 0.0 0
M  V30 24 C -2.598 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 2 20 21
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkYEMDhidmhheDQJrUoVjjjj@@@`@@ !BbOq~@Hb}_c}H@`a}?`@HoWx?R@IH?Hb}bKu~Oxb}u{u~Ox`B_c?WoXb}bKvH?@

>  <Molecule Name>
BTM05063

>  <Molecule Name 2>
BTM05063

>  <InChI>
InChI=1S/C17H18O7/c18-12-13(19)15(16(21)22)24-17(14(12)20)23-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12-15,17-20H,8H2,(H,21,22)

>  <InChiKey>
WPPQYZITRWXIRF-UHFFFAOYSA-N

>  <SMILES>
O(CC=1C=2C(C=CC1)=CC=CC2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18O7

>  <Major_Isotope_Mass>
334.105253

>  <ALogP>
0.4892

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05063

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=1C=2C(C=CC1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

>  <Precursor_InChIKey>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0731

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -3.8971 0.0 0.0 0
M  V30 15 C -2.598 2.25 0.0 0
M  V30 16 C -3.8971 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 2 12 13
M  V30 17 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddarbbTQtYwej`@@@@@ !Brf@@JWy?mwsp?Wy?|Gvw_Wy?|Kq~_{]}|Gwp__C|

>  <Molecule Name>
BTM05064

>  <Molecule Name 2>
BTM05064

>  <InChI>
InChI=1S/C11H10O4S/c12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,12,13,14)

>  <InChiKey>
JEDWKNBAFZRVDI-UHFFFAOYSA-N

>  <SMILES>
O(CC=1C=2C(C=CC1)=CC=CC2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H10O4S

>  <Major_Isotope_Mass>
238.02998

>  <ALogP>
2.0851

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05064

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC=1C=2C(C=CC1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

>  <Precursor_InChIKey>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
158.0731

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 2.9999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 S 6.9282 1.4999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 F 5.5621 2.1339 0.0 0
M  V30 7 F 5.1961 3.5 0.0 0
M  V30 8 F 6.5621 3.866 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 6.9282 -1.4999 0.0 0
M  V30 14 N 7.7942 0.0 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 9.5262 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 10.3923 -0.5 0.0 0
M  V30 22 O 9.5262 1.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fespr`IVZYqZcfBHPDTdFRGICHheHkDhildhiYUUUSMUMS@@@ !B_c?W_Xa}u?rH?KQ{|woW_]\B_c?W_]]}bGu~O}_|_c?W_Xa}upJH@gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM05065

>  <Molecule Name 2>
BTM05065

>  <InChI>
InChI=1S/C12H17ClF3N3O6S/c13-11(12(14,15)16)26-4-6(9(23)18-3-8(21)22)19-7(20)2-1-5(17)10(24)25/h5-6,11H,1-4,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
BLTAVNFCTWQDTL-UHFFFAOYSA-N

>  <SMILES>
C(C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(F)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H17ClF3N3O6S

>  <Major_Isotope_Mass>
423.047869

>  <ALogP>
-0.9021

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05065

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OHMHBGPWCHTMQE-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C(Cl)Cl)(F)(F)F

>  <Precursor_InChI>
InChI=1S/C2HCl2F3/c3-1(4)2(5,6)7/h1H

>  <Precursor_InChIKey>
OHMHBGPWCHTMQE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
151.9407

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 O 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -3.8971 0.0 0.0 0
M  V30 16 C -2.598 -2.2499 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 O -3.8971 1.5 0.0 0
M  V30 19 O -5.1961 -0.7499 0.0 0
M  V30 20 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 6 7
M  V30 21 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuAr@NRLFJ\`dDfUuefvZLmz@BjjjZH@@ !BrKuH@g{_rKwHoW{_rKuH@kx@rCuH?Gy_bOq~PL`}RCuW@d`BROp

>  <Molecule Name>
BTM05066

>  <Molecule Name 2>
BTM05066

>  <InChI>
InChI=1S/C12H13FO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)

>  <InChiKey>
OCXWWSGTHKMASL-UHFFFAOYSA-N

>  <SMILES>
C=1(C=CC(=CC1)F)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H13FO7

>  <Major_Isotope_Mass>
288.064531

>  <ALogP>
-0.0341

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05066

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RHMPLDJJXGPMEX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)F)O

>  <Precursor_InChI>
InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H

>  <Precursor_InChIKey>
RHMPLDJJXGPMEX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
112.0324

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@ARtyNRuAVYEDeMBheELhj\}F@HZjjih`@@ !B_`CW?H`B_`A~@M_|b@KWoWx@u?rwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM05067

>  <Molecule Name 2>
BTM05067

>  <InChI>
InChI=1S/C13H13IO8/c14-6-3-1-2-5(4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)

>  <InChiKey>
IFVFOZXNBDJIJC-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=CC=C1)I)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13IO8

>  <Major_Isotope_Mass>
423.965515

>  <ALogP>
0.2197

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05067

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVBWBCRPWVKFQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
KVBWBCRPWVKFQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 6.0621 0.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 6 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L`ID{BlrJIJZEJUt@PuL@@ !Bu?sWoWx@upKW@m]}_`A~O}\BuwwW@gx@uwt

>  <Molecule Name>
BTM05068

>  <Molecule Name 2>
BTM05068

>  <InChI>
InChI=1S/C9H8INO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

>  <InChiKey>
JFJVYCLGHWPODH-UHFFFAOYSA-N

>  <SMILES>
C1(=CC(=CC=C1)I)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8INO3

>  <Major_Isotope_Mass>
304.954891

>  <ALogP>
1.1853

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05068

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KVBWBCRPWVKFQT-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC(=CC=C1)I)C(O)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
KVBWBCRPWVKFQT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.732 1.5 0.0 0
M  V30 2 C -0.866 1.0 0.0 0
M  V30 3 O 0.0 1.5 0.0 0
M  V30 4 C -0.866 0.0 0.0 0
M  V30 5 C 0.866 1.0 0.0 0 CFG=1
M  V30 6 C 0.0 -0.4999 0.0 0 CFG=1
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 1.4999 0.0 0
M  V30 9 O 0.0 -1.4999 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0 CFG=2
M  V30 13 O -0.866 -2.9999 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 16 C 3.4641 2.4999 0.0 0 CFG=2
M  V30 17 C -1.732 -3.4999 0.0 0
M  V30 18 O -1.732 -0.4999 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 C 5.1961 1.4999 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0 CFG=1
M  V30 22 C 4.3301 2.9999 0.0 0
M  V30 23 C 2.598 3.0 0.0 0
M  V30 24 C -1.732 -4.4999 0.0 0
M  V30 25 C -2.598 -2.9999 0.0 0
M  V30 26 O -3.4641 -1.4999 0.0 0
M  V30 27 C 5.1961 2.4999 0.0 0
M  V30 28 C 6.0621 0.9999 0.0 0
M  V30 29 O 3.4641 -0.5 0.0 0
M  V30 30 C 5.1961 -0.5 0.0 0
M  V30 31 O -0.866 -4.9999 0.0 0
M  V30 32 O -2.598 -4.9999 0.0 0
M  V30 33 O -3.4641 -3.4999 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0 CFG=1
M  V30 35 C 3.4641 -1.5 0.0 0
M  V30 36 C 6.9282 -0.5 0.0 0
M  V30 37 O 4.3301 -2.0 0.0 0
M  V30 38 C 2.598 -1.9999 0.0 0 CFG=2
M  V30 39 C 2.598 -2.9999 0.0 0
M  V30 40 C 1.732 -1.4999 0.0 0
M  V30 41 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 5 7
M  V30 7 1 5 8 CFG=3
M  V30 8 1 6 9 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 10 CFG=1
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 15 12
M  V30 15 1 16 12
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20 CFG=3
M  V30 20 1 21 15
M  V30 21 1 16 22
M  V30 22 1 16 23 CFG=1
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 20 28
M  V30 28 1 21 29 CFG=3
M  V30 29 1 21 30
M  V30 30 2 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 34 28
M  V30 34 1 29 35
M  V30 35 1 34 36 CFG=3
M  V30 36 2 35 37
M  V30 37 1 38 35
M  V30 38 1 38 39
M  V30 39 1 38 40 CFG=3
M  V30 40 1 39 41
M  V30 41 1 6 7
M  V30 42 1 19 25
M  V30 43 2 22 27
M  V30 44 1 30 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 5 6 12 15 16 21 34 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiSPM@@@DACHicgo`R\bbRbrRbbTTTTrbabJZabhXRFjVnaZjjjjjjjiijijjXPbTSQNKqERFTh@ !Bb@I~@Hb}bGrH_Hb}_`BHo]]|_c}~@@a}UswW_Ha|_c|w@ky?_`CWoWx@bKtHOU\}u{vH_M]|_c?W_Ha|_c~~O}^}u{wW_Gx?uwsWoWx@uwp

>  <Molecule Name>
BTM05069

>  <Molecule Name 2>
BTM05069

>  <InChI>
InChI=1S/C30H44O11/c1-5-15(3)29(37)40-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18-12-19(13-22(31)38-18)39-30-26(34)24(32)25(33)27(41-30)28(35)36/h6-7,10,14-16,18-21,23-27,30,32-34H,5,8-9,11-13H2,1-4H3,(H,35,36)/t14-,15-,16-,18+,19+,20-,21-,23-,24?,25?,26?,27?,30?/m0/s1

>  <InChiKey>
NDNLHAAJCUJVAY-ZBXMNSAISA-N

>  <SMILES>
[C@H]12C(C=C[C@@H]([C@@H]1CC[C@H]3OC(=O)C[C@@H](C3)OC4OC(C(O)=O)C(C(C4O)O)O)C)=C[C@@H](C[C@@H]2OC(=O)[C@H](CC)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H44O11

>  <Major_Isotope_Mass>
580.288362

>  <ALogP>
-1.7439

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05069

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCZOHLXUXFIOCF-BXMDZJJMSA-N

>  <Precursor_SMILE>
C=12[C@H]([C@@H](OC(=O)[C@H](CC)C)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)O)[C@H](C=C2)C

>  <Precursor_InChI>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <Precursor_InChIKey>
PCZOHLXUXFIOCF-BXMDZJJMSA-N

>  <Precursor_Major_Isotope_Mass>
404.2562

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.732 2.4999 0.0 0
M  V30 2 O -0.732 2.5 0.0 0
M  V30 3 O -2.732 2.4999 0.0 0
M  V30 4 O -1.732 1.4999 0.0 0
M  V30 5 O -1.732 3.4999 0.0 0
M  V30 6 C -0.866 0.9999 0.0 0 CFG=1
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 0.866 1.0 0.0 0 CFG=2
M  V30 11 O 0.0 -1.4999 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 C 2.598 0.9999 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0 CFG=2
M  V30 16 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 17 C 3.4641 2.4999 0.0 0 CFG=2
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0 CFG=1
M  V30 20 C 4.3301 2.9999 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 C 5.1961 2.4999 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0
M  V30 24 O 3.4641 -0.5 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 6.0621 0.0 0.0 0 CFG=1
M  V30 27 C 3.4641 -1.5 0.0 0
M  V30 28 C 6.9282 -0.5 0.0 0
M  V30 29 O 4.3301 -2.0 0.0 0
M  V30 30 C 2.598 -1.9999 0.0 0 CFG=2
M  V30 31 C 2.598 -2.9999 0.0 0
M  V30 32 C 1.732 -1.4999 0.0 0
M  V30 33 C 1.732 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 15 14 CFG=1
M  V30 15 1 16 15
M  V30 16 1 17 15
M  V30 17 1 16 18 CFG=3
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 1 17 21 CFG=1
M  V30 21 1 18 22
M  V30 22 2 18 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 19 25
M  V30 25 1 26 23
M  V30 26 1 24 27
M  V30 27 1 26 28 CFG=3
M  V30 28 2 27 29
M  V30 29 1 30 27
M  V30 30 1 30 31
M  V30 31 1 30 32 CFG=3
M  V30 32 1 31 33
M  V30 33 1 10 12
M  V30 34 2 20 22
M  V30 35 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 10 15 16 17 19 26 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PAH@HDLBEMNc`@cIIChdhbeEEEEJlhXiMLjaiejjfjjjfjfjfDhdb\WbBRTfer@@ !BeR}_Egx@bKwW@m]}_`CW@m\Bu{u~@Gx@upI~@M\Bb@I~@M^}_`BHoX`BupI~O}_|u{wWo]\B_c?W@m^}_`CW@`

>  <Molecule Name>
BTM05070

>  <Molecule Name 2>
BTM05070

>  <InChI>
InChI=1S/C24H36O8S/c1-5-15(3)24(26)31-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18-12-19(13-22(25)30-18)32-33(27,28)29/h6-7,10,14-16,18-21,23H,5,8-9,11-13H2,1-4H3,(H,27,28,29)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <InChiKey>
AGHLYKXIHQAJRA-BXMDZJJMSA-N

>  <SMILES>
[C@H]12C(C=C[C@@H]([C@@H]1CC[C@H]3OC(=O)C[C@@H](C3)OS(O)(=O)=O)C)=C[C@@H](C[C@@H]2OC(=O)[C@H](CC)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H36O8S

>  <Major_Isotope_Mass>
484.213089

>  <ALogP>
-0.148

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05070

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PCZOHLXUXFIOCF-BXMDZJJMSA-N

>  <Precursor_SMILE>
C=12[C@H]([C@@H](OC(=O)[C@H](CC)C)C[C@H](C1)C)[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)O)[C@H](C=C2)C

>  <Precursor_InChI>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

>  <Precursor_InChIKey>
PCZOHLXUXFIOCF-BXMDZJJMSA-N

>  <Precursor_Major_Isotope_Mass>
404.2562

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.9026 -3.0042 0.0 0
M  V30 2 C -2.6017 -2.2532 0.0 0
M  V30 3 N -1.3008 -3.0042 0.0 0
M  V30 4 N -2.6017 -0.751 0.0 0
M  V30 5 C 0.0 -2.2532 0.0 0
M  V30 6 C -1.3008 0.0 0.0 0
M  V30 7 O 1.1692 -3.3557 0.0 0
M  V30 8 C 0.0 -0.751 0.0 0
M  V30 9 O -1.3008 1.5021 0.0 0
M  V30 10 C 1.3008 -1.5021 0.0 0
M  V30 11 C 1.3008 0.0 0.0 0
M  V30 12 C 1.4398 -2.8569 0.0 0
M  V30 13 C 2.6017 -0.751 0.0 0
M  V30 14 C 1.3008 1.5021 0.0 0
M  V30 15 C 2.6017 -3.7553 0.0 0
M  V30 16 C 3.9026 -1.5021 0.0 0
M  V30 17 C 3.9026 -3.0042 0.0 0
M  V30 18 O 5.2035 -3.7553 0.0 0
M  V30 19 C 6.5044 -3.0042 0.0 0
M  V30 20 O 7.8053 -3.7553 0.0 0
M  V30 21 C 6.5044 -1.5021 0.0 0
M  V30 22 C 9.1062 -3.0042 0.0 0
M  V30 23 O 5.2035 -0.751 0.0 0
M  V30 24 C 7.8053 -0.751 0.0 0
M  V30 25 C 10.4071 -3.7553 0.0 0
M  V30 26 C 9.1062 -1.5021 0.0 0
M  V30 27 O 7.8053 0.751 0.0 0
M  V30 28 O 10.4071 -5.2575 0.0 0
M  V30 29 O 11.708 -3.0042 0.0 0
M  V30 30 O 10.4071 -0.751 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 6 8
M  V30 31 1 16 17
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TE@@DL@FAHlfemckdfUgnU}YYmfccpKjYjfZB@jjjfh`@@ !Bu?sWoWx@u?sW?M^}_`A~@ITPWrft^A~V|wcedCV`oz[exE?fbwlUDE?fMG`?y`m{EQ@UDBjoW~Y_y`

>  <Molecule Name>
BTM05071

>  <Molecule Name 2>
BTM05071

>  <InChI>
InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)

>  <InChiKey>
RQTUXVFRLKPUJG-UHFFFAOYSA-N

>  <SMILES>
O=C1NC(=O)NC(=O)C1(CC)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20N2O10

>  <Major_Isotope_Mass>
424.111795

>  <ALogP>
-1.2056

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05071

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC(=O)NC(=O)C1(CC)C2=CC=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

>  <Precursor_InChIKey>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0797

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6053 -0.7521 0.0 0
M  V30 2 O 1.8532 -2.0547 0.0 0
M  V30 3 O 3.3574 0.5505 0.0 0
M  V30 4 O 1.3026 0.0 0.0 0
M  V30 5 O 3.908 -1.5042 0.0 0
M  V30 6 C 0.0 -0.7521 0.0 0
M  V30 7 C -1.3026 0.0 0.0 0
M  V30 8 C 0.0 -2.2563 0.0 0
M  V30 9 C -2.6053 -0.7521 0.0 0
M  V30 10 C -1.359 -2.8171 0.0 0
M  V30 11 C -2.6053 -2.2563 0.0 0
M  V30 12 C -3.908 -3.0084 0.0 0
M  V30 13 C -5.2107 -3.7605 0.0 0
M  V30 14 C -2.6053 -3.7605 0.0 0
M  V30 15 C -3.908 -1.5042 0.0 0
M  V30 16 O -6.5133 -3.0084 0.0 0
M  V30 17 N -5.2107 -5.2647 0.0 0
M  V30 18 O -1.0906 -3.3143 0.0 0
M  V30 19 N -2.6053 -5.2647 0.0 0
M  V30 20 C -5.2107 -0.7521 0.0 0
M  V30 21 C -3.908 -6.0168 0.0 0
M  V30 22 O -3.908 -7.521 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 10 11
M  V30 23 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}Qr@@i`cAOQj@HrRPzIKJQQQZrTdju@AULuI@@@ !BU{qJDHm{PJe_yblGE^@_yg~VE^A_Em]|_c?JDGx@u{vHo]^}PAY~O}\}

>  <Molecule Name>
BTM05072

>  <Molecule Name 2>
BTM05072

>  <InChI>
InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)

>  <InChiKey>
SBVMQBDFNZJWGL-UHFFFAOYSA-N

>  <SMILES>
O=C1NC(=O)NC(=O)C1(CC)C2=CC=C(OS(O)(=O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H12N2O7S

>  <Major_Isotope_Mass>
328.036522

>  <ALogP>
0.2038

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05072

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1NC(=O)NC(=O)C1(CC)C2=CC=C(O)C=C2

>  <Precursor_InChI>
InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

>  <Precursor_InChIKey>
IEPXMKJNWPXDBP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.0797

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.4999 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 Cl 2.598 -2.9999 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 8 9
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}As@FZ\gIZ`bBQBhaIf[]mfv^B}FBHJjjih`@@ !Bu{u~O}_|bKwWoWx@u{wW?M_|u{vwoWz@upJH?K_|u{u~`Gx@_c?W@m\B

>  <Molecule Name>
BTM05073

>  <Molecule Name 2>
BTM05073

>  <InChI>
InChI=1S/C12H11Cl3O7/c13-3-1-4(14)6(15)5(2-3)21-12-9(18)7(16)8(17)10(22-12)11(19)20/h1-2,7-10,12,16-18H,(H,19,20)

>  <InChiKey>
XFACNHBYHMTDDD-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC(Cl)=CC(Cl)=C1Cl)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11Cl3O7

>  <Major_Isotope_Mass>
371.957036

>  <ALogP>
2.1358

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05073

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

>  <Precursor_InChIKey>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.4999 0.0 0
M  V30 9 O 12.9903 3.7499 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 Cl 10.3923 8.2499 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfKt^cv\DPPHUDYEEDeDkDhildhiXrTDEEULuTuL@@@ !B_`BH@m\BbGu~@Gx@b@JH?M\Bu?rH_X`B_c~H_Xa}u{u~Ox`B_c~H_]^}b@KW?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM05074

>  <Molecule Name 2>
BTM05074

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-3-8(18)14(11(22)4-7)29-6-10(15(26)20-5-13(24)25)21-12(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
OGRFXIPPNQOIOQ-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(Cl)=CC(Cl)=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.4564

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05074

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

>  <Precursor_InChIKey>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 O 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 C 11.6913 5.9999 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 O 10.3923 -2.25 0.0 0
M  V30 17 N 11.6913 0.0 0.0 0
M  V30 18 O 6.4951 1.5 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 12.9903 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 14.2894 0.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 O 15.5884 -0.75 0.0 0
M  V30 25 O 14.2894 1.5 0.0 0
M  V30 26 N 2.598 -2.25 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 O 1.299 1.5 0.0 0
M  V30 29 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfst^cv\DPPHuDYEEEDbeLhildhiYrTDQEULuTuL@@@ !BoX`?_`JHo]]}b@A~_X`?_orHo]^}bC}~@m^}upA~o]\Bus}~?M^}u{wWOwx?_osWoXb}u?sWOwx

>  <Molecule Name>
BTM05075

>  <Molecule Name 2>
BTM05075

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-7-3-10(22)14(18)11(4-7)29-6-9(15(26)20-5-13(24)25)21-12(23)2-1-8(19)16(27)28/h3-4,8-9,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
XKGKPSYIBWIMPX-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(Cl)=CC(=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.329

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05075

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

>  <Precursor_InChIKey>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.9282 4.4999 0.0 0
M  V30 3 C 6.0621 3.9999 0.0 0
M  V30 4 C 7.7942 3.9999 0.0 0
M  V30 5 Cl 5.1961 4.5 0.0 0
M  V30 6 C 6.0621 2.9999 0.0 0
M  V30 7 O 8.6602 4.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 S 6.9282 1.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 6.9282 -1.4999 0.0 0
M  V30 17 N 7.7942 0.0 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 9.5262 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 10.3923 -0.5 0.0 0
M  V30 25 O 9.5262 1.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkwqs@CAfst^cv\DPRHdDYEEELTeDhildhiYpTDPUULuTuL@@@ !BbGvH@gx?_`BHo]]}bKu~Oxa}b@JH_X`B_c~H_]^}bGu~Ox`B_c~H_Xa}b@JH?Gx?_`BH_Wx?b@H

>  <Molecule Name>
BTM05076

>  <Molecule Name 2>
BTM05076

>  <InChI>
InChI=1S/C16H19Cl2N3O7S/c17-8-3-7(4-11(22)14(8)18)29-6-10(15(26)20-5-13(24)25)21-12(23)2-1-9(19)16(27)28/h3-4,9-10,22H,1-2,5-6,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)

>  <InChiKey>
VHMIXBZPDHZSQH-UHFFFAOYSA-N

>  <SMILES>
OC1=CC(=CC(Cl)=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H19Cl2N3O7S

>  <Major_Isotope_Mass>
467.032076

>  <ALogP>
0.329

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05076

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

>  <Precursor_InChIKey>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 O 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 12.9903 3.7499 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgoqp`KQVPJQsO\DPrHDDZbLbbbfaRtRbfrRbegISUUUULuTuL`@@ !Bb@JHoWx@_c~H?M_|bOrHoWx@bOrH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH?Hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM05077

>  <Molecule Name 2>
BTM05077

>  <InChI>
InChI=1S/C16H20Cl3N3O7S/c17-6-3-7(18)14(13(26)12(6)19)30-5-9(15(27)21-4-11(24)25)22-10(23)2-1-8(20)16(28)29/h3,6,8-9,14,26H,1-2,4-5,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)

>  <InChiKey>
ZLZYELYTIHSNTA-UHFFFAOYSA-N

>  <SMILES>
OC=1C(C(Cl)=CC(Cl)C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20Cl3N3O7S

>  <Major_Isotope_Mass>
503.008754

>  <ALogP>
-0.9127

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05077

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC(Cl)=CC(Cl)=C1Cl

>  <Precursor_InChI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H

>  <Precursor_InChIKey>
WWGQHTJIFOQAOC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
195.9249

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -6.1472 -0.1909 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.7349 -0.9999 0.0 0
M  V30 22 C -6.5539 0.7225 0.0 0
M  V30 23 N -6.1472 -1.809 0.0 0
M  V30 24 C -7.7295 -0.8954 0.0 0
M  V30 25 C -7.5484 0.827 0.0 0
M  V30 26 C -8.1362 0.018 0.0 0
M  V30 27 C -8.3173 -1.7044 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 9 11
M  V30 28 1 18 20
M  V30 29 2 21 23
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoHp@INRtBB\uYInV[Wm[e^DjNRmGMjjjj@HjehX@@ !BRsn_IfiopAeKNviogrYj[|@YRsmKNuPDZf?@FVU`UHRTa@A~iVCjXES[fBs@Il@fUMojX@

>  <Molecule Name>
BTM05078

>  <Molecule Name 2>
BTM05078

>  <InChI>
InChI=1S/C17H18N4O6/c1-7-3-2-6-21-14(7)18-8-4-5-9(19-15(8)21)20-16-12(24)10(22)11(23)13(27-16)17(25)26/h2-6,10-13,16,22-24H,1H3,(H,19,20)(H,25,26)

>  <InChiKey>
ZBBZIOZLAGZSMJ-UHFFFAOYSA-N

>  <SMILES>
N=1C2=C(N3C1C(=CC=C3)C)N=C(C=C2)NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18N4O6

>  <Major_Isotope_Mass>
374.122634

>  <ALogP>
0.4444

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05078

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AYLURHVFAYRSHT-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C2=C(N3C1C(=CC=C3)C)N=C(C=C2)N

>  <Precursor_InChI>
InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)

>  <Precursor_InChIKey>
AYLURHVFAYRSHT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0905

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 7.2451 -1.7009 0.0 0
M  V30 2 C 6.4951 -3.0 0.0 0
M  V30 3 F 7.7942 -3.75 0.0 0
M  V30 4 F 5.7451 -4.299 0.0 0
M  V30 5 C 5.1961 -2.2499 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 -2.9999 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 2.598 -2.25 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 1.299 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 O -1.299 0.0 0.0 0
M  V30 14 C 0.0 -2.2499 0.0 0
M  V30 15 C -2.598 -0.7499 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 O -3.8971 1.5 0.0 0
M  V30 22 O -5.1961 -0.7499 0.0 0
M  V30 23 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 9 10
M  V30 24 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAs@EF}dmV`dDRFICHiCDedheELhaRBfj@BjjjZH@@ !BwU^PyTf_W?x}RIvWG{y?`PLwWwx}UpHwWwx}UsuHoS\BUu}~Wwy@_cuWwU\

>  <Molecule Name>
BTM05079

>  <Molecule Name 2>
BTM05079

>  <InChI>
InChI=1S/C13H13F3O7/c14-13(15,16)5-1-3-6(4-2-5)22-12-9(19)7(17)8(18)10(23-12)11(20)21/h1-4,7-10,12,17-19H,(H,20,21)

>  <InChiKey>
RNSOTMHOSNMJEN-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(F)(F)F)C=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13F3O7

>  <Major_Isotope_Mass>
338.061337

>  <ALogP>
0.8301

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05079

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(F)(F)F)C=C1

>  <Precursor_InChI>
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

>  <Precursor_InChIKey>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.0292

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 F -3.1471 -4.299 0.0 0
M  V30 14 F -5.1961 -3.7499 0.0 0
M  V30 15 F -4.6471 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|BHHSB@HNPnP^PrRPzIKJRUVh@Jh@@ !BMH^KAwA|M{pH_]B|_g~H?]C}_g?po[y?rj@@rP

>  <Molecule Name>
BTM05080

>  <Molecule Name 2>
BTM05080

>  <InChI>
InChI=1S/C7H5F3O4S/c8-7(9,10)5-1-3-6(4-2-5)14-15(11,12)13/h1-4H,(H,11,12,13)

>  <InChiKey>
WNIFOYGDZFABKV-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C(F)(F)F)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H5F3O4S

>  <Major_Isotope_Mass>
241.986064

>  <ALogP>
2.2395

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05080

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C(F)(F)F)C=C1

>  <Precursor_InChI>
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

>  <Precursor_InChIKey>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.0292

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.5548 6.3431 0.0 0
M  V30 2 C 6.5576 6.4178 0.0 0
M  V30 3 C 5.9943 5.5916 0.0 0
M  V30 4 C 6.1237 7.3188 0.0 0
M  V30 5 C 6.4282 4.6906 0.0 0
M  V30 6 C 4.9971 5.6663 0.0 0
M  V30 7 C 5.1265 7.3935 0.0 0
M  V30 8 N 5.8047 3.9088 0.0 0
M  V30 9 C 7.4282 4.6906 0.0 0
M  V30 10 C 4.5632 6.5673 0.0 0
M  V30 11 C 6.0272 2.9338 0.0 0
M  V30 12 C 8.0516 3.9088 0.0 0
M  V30 13 C 7.7935 5.6215 0.0 0
M  V30 14 O 5.2454 2.3103 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 N 7.8291 2.9338 0.0 0
M  V30 17 C 9.0405 4.0578 0.0 0
M  V30 18 C 8.7823 5.7705 0.0 0
M  V30 19 C 4.3145 2.6757 0.0 0 CFG=2
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 O 6.0814 1.9679 0.0 0
M  V30 22 C 9.4058 4.9887 0.0 0
M  V30 23 Cl 9.1477 6.7014 0.0 0
M  V30 24 O 3.5326 2.0522 0.0 0
M  V30 25 C 4.1654 3.6645 0.0 0 CFG=2
M  V30 26 C 7.7942 0.9999 0.0 0
M  V30 27 C 2.6018 2.4175 0.0 0 CFG=2
M  V30 28 O 4.9473 4.288 0.0 0
M  V30 29 C 3.2346 4.0299 0.0 0 CFG=2
M  V30 30 C 7.7942 0.0 0.0 0
M  V30 31 C 1.8199 1.794 0.0 0
M  V30 32 C 2.4527 3.4064 0.0 0 CFG=2
M  V30 33 O 3.0855 5.0187 0.0 0
M  V30 34 N 8.6602 -0.5 0.0 0
M  V30 35 C 6.9282 -0.5 0.0 0
M  V30 36 O 1.969 0.8052 0.0 0
M  V30 37 O 0.8891 2.1594 0.0 0
M  V30 38 O 1.5219 3.7717 0.0 0
M  V30 39 C 9.5262 0.0 0.0 0
M  V30 40 O 6.9282 -1.5 0.0 0
M  V30 41 N 6.0621 0.0 0.0 0
M  V30 42 O 9.5262 0.9999 0.0 0
M  V30 43 C 10.3923 -0.5 0.0 0
M  V30 44 C 5.1961 -0.4999 0.0 0
M  V30 45 C 11.2583 0.0 0.0 0
M  V30 46 C 4.3301 0.0 0.0 0
M  V30 47 C 12.1243 -0.5 0.0 0
M  V30 48 O 3.4641 -0.4999 0.0 0
M  V30 49 O 4.3301 1.0 0.0 0
M  V30 50 N 12.1243 -1.5 0.0 0
M  V30 51 C 12.9903 0.0 0.0 0
M  V30 52 O 12.9903 0.9999 0.0 0
M  V30 53 O 13.8564 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 19 14 CFG=3
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 25 19
M  V30 25 1 20 26
M  V30 26 1 27 24
M  V30 27 1 25 28 CFG=1
M  V30 28 1 29 25
M  V30 29 1 26 30
M  V30 30 1 27 31 CFG=3
M  V30 31 1 32 27
M  V30 32 1 29 33 CFG=3
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 1 32 38 CFG=1
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 1 46 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 2 51 52
M  V30 52 1 51 53
M  V30 53 1 7 10
M  V30 54 1 15 16
M  V30 55 1 18 22
M  V30 56 1 29 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 19 25 27 29 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejqzGL@NOHQX{Bnm`\RZ^Y_P|rpHcHHZbLbbbTVTtTRTrTUTRfTTVTlvRTTlXd\|bjN~``X`jBdjjjjfifjfibJaICIYGKy@@ !Bkqj[Ryd`Qn~ofj|ZhEg{Lyd`Dg]~Wu\BPGxm]{`sU{uWo_qH_e~`VU_|U?p@_cwHe{w|rE~~?Ha~WtA~O\`}RI^}RCtBUpKH@la~W|c|_e}HOY^}RCu~Wwy_e{vWoT`}UpI~Wt`}e{t

>  <Molecule Name>
BTM05081

>  <Molecule Name 2>
BTM05081

>  <InChI>
InChI=1S/C31H34Cl2N5O14S/c32-12-5-7-17-14(9-12)21(13-3-1-2-4-15(13)33)37-30(52-29-24(44)22(42)23(43)25(51-29)28(48)49)31(50,38-17)53-11-18(26(45)35-10-20(40)41)36-19(39)8-6-16(34)27(46)47/h1-5,7,9,16,18,22-25,29-30,42-44H,6,8,10-11,34H2,(H,35,45)(H,36,39)(H,38,50)(H,40,41)(H,46,47)(H,48,49)/t16?,18?,22-,23-,24+,25-,29-,30?/m0/s1

>  <InChiKey>
VAQUGBNCPSHUPQ-ZQJOQJOFSA-N

>  <SMILES>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3NC(C(N2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)(=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H34Cl2N5O14S

>  <Major_Isotope_Mass>
802.120002

>  <ALogP>
-0.598

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05081

>  <Aromatic OH-glucuronidation>
GSH-conjugation of carboxamidic acid

>  <Reaction>
BTMR0227

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IWOJSSFCRQKNKN-IFBJMGMISA-N

>  <Precursor_SMILE>
C1=CC=C(C(=C1)C=2C=3C=C(C=CC3N=C(C(N2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O4)O)O)O)O)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1

>  <Precursor_InChIKey>
IWOJSSFCRQKNKN-IFBJMGMISA-N

>  <Precursor_Major_Isotope_Mass>
496.044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0298 9.4862 0.0 0
M  V30 2 C 4.6397 8.0304 0.0 0
M  V30 3 C 5.7054 6.9647 0.0 0
M  V30 4 C 3.1839 7.6404 0.0 0
M  V30 5 C 5.3153 5.5089 0.0 0
M  V30 6 C 2.7938 6.1846 0.0 0
M  V30 7 C 3.8595 5.1188 0.0 0
M  V30 8 C 6.381 4.4432 0.0 0
M  V30 9 C 3.4694 3.6631 0.0 0
M  V30 10 C 5.991 2.9874 0.0 0
M  V30 11 C 2.0137 3.273 0.0 0 CFG=1
M  V30 12 C 4.5352 2.5973 0.0 0 CFG=1
M  V30 13 C 0.9479 4.3387 0.0 0
M  V30 14 C 1.6236 1.8172 0.0 0
M  V30 15 C 4.1451 1.1415 0.0 0 CFG=1
M  V30 16 C 1.338 5.7945 0.0 0
M  V30 17 C -0.5078 3.9486 0.0 0
M  V30 18 C 2.6893 0.7515 0.0 0 CFG=1
M  V30 19 C 4.9659 -0.1224 0.0 0
M  V30 20 C 0.2723 6.8602 0.0 0
M  V30 21 C -1.5735 5.0143 0.0 0
M  V30 22 C 2.6104 -0.7535 0.0 0 CFG=2
M  V30 23 C 1.2531 0.4802 0.0 0
M  V30 24 C 4.0175 -1.2936 0.0 0
M  V30 25 C -1.1834 6.4701 0.0 0
M  V30 26 O 1.3198 -0.1344 0.0 0
M  V30 27 C 1.3464 -1.5744 0.0 0
M  V30 28 N -2.2491 7.5358 0.0 0
M  V30 29 C 0.0 -0.7535 0.0 0
M  V30 30 C 0.238 -2.6492 0.0 0
M  V30 31 C -1.859 8.9916 0.0 0
M  V30 32 C -3.7049 7.1458 0.0 0
M  V30 33 O -0.0926 -2.1417 0.0 0
M  V30 34 C -1.3052 0.0 0.0 0
M  V30 35 C -0.9872 -3.3743 0.0 0
M  V30 36 C -1.3956 -2.9119 0.0 0
M  V30 37 O -1.3052 1.5071 0.0 0
M  V30 38 C -2.6104 -0.7535 0.0 0
M  V30 39 C -1.3052 -4.5214 0.0 0
M  V30 40 C -2.6104 -2.2607 0.0 0
M  V30 41 O -3.9156 0.0 0.0 0
M  V30 42 O 0.0 -5.275 0.0 0
M  V30 43 O -2.6104 -5.275 0.0 0
M  V30 44 O -3.9156 -3.0143 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 12 9
M  V30 12 1 11 13 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 12
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 18 14
M  V30 18 1 15 19 CFG=3
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 22 18
M  V30 22 1 18 23 CFG=3
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 22 26 CFG=3
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 3 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 6 7
M  V30 45 1 12 10 CFG=1
M  V30 46 1 15 18
M  V30 47 1 21 25
M  V30 48 1 22 24
M  V30 49 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 15 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ecXxA@@M`I`RQYU]\bbRfRfbTRRTRtJRbbJffTUCDfcdQPuWUOKSTuUAPUEUuUUTuTUPiMHyHiT`@ !BFyH[sWyhFyH[dgyhF|t[danR_f`[sRRRFyH[dgyhILt[sX]yIIHddh]zdV`}UBSMX`@[dbRR|?@[dgyhILwgdRkxFyH}UFaNoYQgTRkxJo`UnsuToUP

>  <Molecule Name>
BTM05082

>  <Molecule Name 2>
BTM05082

>  <InChI>
InChI=1S/C35H43NO8/c1-5-15-35(44-33-30(40)28(38)29(39)31(43-33)32(41)42)16-14-26-24-12-8-20-17-22(37)11-13-23(20)27(24)25(18-34(26,35)2)19-6-9-21(10-7-19)36(3)4/h6-7,9-10,17,24-26,28-31,33,38-40H,8,11-14,16,18H2,1-4H3,(H,41,42)/t24-,25+,26-,28?,29?,30?,31?,33?,34-,35-/m0/s1

>  <InChiKey>
HIWRTMIQTTZWBT-JDPXNOAESA-N

>  <SMILES>
C12=C3C(=CC(CC3)=O)CC[C@H]1[C@H]4[C@](C[C@@H]2C5=CC=C(C=C5)N(C)C)([C@@](C#CC)(OC6OC(C(C(C6O)O)O)C(O)=O)CC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H43NO8

>  <Major_Isotope_Mass>
605.298867

>  <ALogP>
1.9775

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05082

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VKHAHZOOUSRJNA-GCNJZUOMSA-N

>  <Precursor_SMILE>
C12=C3C(=CC(CC3)=O)CC[C@H]1[C@H]4[C@](C[C@@H]2C5=CC=C(C=C5)N(C)C)([C@@](C#CC)(O)CC4)C

>  <Precursor_InChI>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

>  <Precursor_InChIKey>
VKHAHZOOUSRJNA-GCNJZUOMSA-N

>  <Precursor_Major_Isotope_Mass>
429.2667

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0 CFG=2
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 0.0 1.4999 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 0.0 2.4999 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 0.866 3.9999 0.0 0
M  V30 25 C 1.732 4.5 0.0 0
M  V30 26 C 2.598 4.0 0.0 0
M  V30 27 C 1.732 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 16 17
M  V30 17 1 16 18 CFG=1
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmg@H@@HIrVkNrJZIQSIZFJYKIPRjmZjjjfh@JjH^P@ !B_c~Ho]]}u?q~w{]}bKwW_]_|_m}~Owx@uwvH?M_|u{u~@Kx_Uwsg@~\CUwsWo]_|u{u~@@

>  <Molecule Name>
BTM05083

>  <Molecule Name 2>
BTM05083

>  <InChI>
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13?,14?,15?,16?,19?/m0/s1

>  <InChiKey>
ABOLXXZAJIAUGR-PMEVDSHZSA-N

>  <SMILES>
C=1(C=CC(=CC1)[C@H](C)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)CC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26O8

>  <Major_Isotope_Mass>
382.162768

>  <ALogP>
0.6653

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05083

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEFNNWSXXWATRW-JTQLQIEISA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)[C@H](C)C(=O)O)CC(C)C

>  <Precursor_InChI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

>  <Precursor_InChIKey>
HEFNNWSXXWATRW-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
206.1306

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.5 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=2
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 16 C 7.7942 -2.0 0.0 0
M  V30 17 C 7.7942 -3.0 0.0 0
M  V30 18 C 6.9282 -3.5 0.0 0
M  V30 19 C 8.6602 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7 CFG=1
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flya`@D@UkHheDihd\eKNZj`XBjHXP@ !BW`BWOOABmuwH@ux@essHpbD?W`BwWT`}RCtaO|`C|DKH@ux@

>  <Molecule Name>
BTM05084

>  <Molecule Name 2>
BTM05084

>  <InChI>
InChI=1S/C15H21NO3/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(19)16-9-14(17)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1

>  <InChiKey>
LTAWAYHSIMQTJI-NSHDSACASA-N

>  <SMILES>
C=1(C=CC(=CC1)[C@H](C)C(=O)NCC(O)=O)CC(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO3

>  <Major_Isotope_Mass>
263.152144

>  <ALogP>
1.6309

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05084

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HEFNNWSXXWATRW-JTQLQIEISA-N

>  <Precursor_SMILE>
C=1(C=CC(=CC1)[C@H](C)C(=O)O)CC(C)C

>  <Precursor_InChI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1

>  <Precursor_InChIKey>
HEFNNWSXXWATRW-JTQLQIEISA-N

>  <Precursor_Major_Isotope_Mass>
206.1306

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 S 3.4641 -0.5 0.0 0 CHG=1
M  V30 4 N 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
def@RL@HPHR\bbbaSUUP@@ !B_g?p?[_}|Gq~_{]|_g~w?[]}

>  <Molecule Name>
BTM05085

>  <Molecule Name 2>
BTM05085

>  <InChI>
InChI=1S/C7H16NS2/c1-5-8(6-2)7(9)10(3)4/h5-6H2,1-4H3/q+1

>  <InChiKey>
GRRLYHCUXDZMFH-UHFFFAOYSA-N

>  <SMILES>
[S+](C(=S)N(CC)CC)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H16NS2

>  <Major_Isotope_Mass>
178.072417

>  <ALogP>
1.6927

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05085

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JYRXPFCUABYLPD-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C(=S)N(CC)CC)C

>  <Precursor_InChI>
InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

>  <Precursor_InChIKey>
JYRXPFCUABYLPD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.0489

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 -2.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficqr@AFksUlezL@QdbbRTJbfrRbeeUMTsUSTp@@ !BuwvH_]\B_c~H@m]}uwvH_Wx@b@JH@m\B_`BH_Wx@b@KW@ha}uwu~@Gx?bOq~@Ha}

>  <Molecule Name>
BTM05086

>  <Molecule Name 2>
BTM05086

>  <InChI>
InChI=1S/C14H23N3O7S/c1-2-8(6-18)25-7-10(13(22)16-5-12(20)21)17-11(19)4-3-9(15)14(23)24/h2,8-10,18H,1,3-7,15H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

>  <InChiKey>
NOXPKNNHYRDDCI-UHFFFAOYSA-N

>  <SMILES>
C(=C)C(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O7S

>  <Major_Isotope_Mass>
377.125671

>  <ALogP>
-2.4577

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05086

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GXBYFVGCMPJVJX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=C)C1CO1

>  <Precursor_InChI>
InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2

>  <Precursor_InChIKey>
GXBYFVGCMPJVJX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
70.04186

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakap@@`PSdmVR[efu{gmQJSeoVjjjhH@@`@@ !B_`CW@hc|bKu~`OC|upJH_Hb}_hC~@Hc|bOrHoWx@_c~H@hc|_`BHoXc|b@JHoP

>  <Molecule Name>
BTM05087

>  <Molecule Name 2>
BTM05087

>  <InChI>
InChI=1S/C16H17NO7/c17-10-8-4-2-1-3-7(8)5-6-9(10)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,17H2,(H,21,22)

>  <InChiKey>
IPCGDYWLWNXXCW-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)C=CC(=C2N)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO7

>  <Major_Isotope_Mass>
335.100502

>  <ALogP>
-0.0778

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05087

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHMMQQXRSYSWCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C=CC(=C2N)O

>  <Precursor_InChI>
InChI=1S/C10H9NO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H,11H2

>  <Precursor_InChIKey>
FHMMQQXRSYSWCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
159.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -0.7499 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 C -7.7942 -2.2499 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 C -9.0932 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakap@I@PSfkAR[efu{fuqJRUoVjjjhH@@`@@ !B_c?WoXa}b@I~Oxa}u{vH_Xc|_c}~Owx@bGwW?Hc|uwu~@Gx@bKvH@h`Bb@JHoP

>  <Molecule Name>
BTM05088

>  <Molecule Name 2>
BTM05088

>  <InChI>
InChI=1S/C16H17NO7/c18-9-6-5-7-3-1-2-4-8(7)10(9)17-15-13(21)11(19)12(20)14(24-15)16(22)23/h1-6,11-15,17-21H,(H,22,23)

>  <InChiKey>
OLXJQHJPGXMARR-UHFFFAOYSA-N

>  <SMILES>
C12=C(C=CC=C1)C=CC(=C2NC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17NO7

>  <Major_Isotope_Mass>
335.100502

>  <ALogP>
0.2265

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05088

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHMMQQXRSYSWCM-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(C=CC=C1)C=CC(=C2N)O

>  <Precursor_InChI>
InChI=1S/C10H9NO/c11-10-8-4-2-1-3-7(8)5-6-9(10)12/h1-6,12H,11H2

>  <Precursor_InChIKey>
FHMMQQXRSYSWCM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
159.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.5 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 N 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0 CFG=1
M  V30 13 C 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 O 4.3301 0.0 0.0 0
M  V30 16 N 5.1961 -1.4999 0.0 0
M  V30 17 C 7.7942 0.0 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 4.3301 -1.9999 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 C 6.0621 -2.9999 0.0 0
M  V30 22 C 4.3301 -2.9999 0.0 0
M  V30 23 O 8.6602 -1.4999 0.0 0
M  V30 24 O 9.5262 0.0 0.0 0
M  V30 25 C 6.9282 -3.4999 0.0 0
M  V30 26 C 3.4641 -3.4999 0.0 0
M  V30 27 C 10.3923 -0.5 0.0 0
M  V30 28 O 6.9282 -4.5 0.0 0
M  V30 29 C 3.4641 -4.4999 0.0 0
M  V30 30 O 10.3923 -1.5 0.0 0
M  V30 31 C 11.2583 0.0 0.0 0
M  V30 32 C 6.0621 -5.0 0.0 0
M  V30 33 C 2.598 -4.9999 0.0 0
M  V30 34 C 11.2583 -2.0 0.0 0
M  V30 35 O 11.2583 0.9999 0.0 0
M  V30 36 C 12.1243 -0.5 0.0 0
M  V30 37 C 11.2583 -3.0 0.0 0
M  V30 38 C 12.1243 -1.5 0.0 0
M  V30 39 O 12.9903 0.0 0.0 0
M  V30 40 O 10.3923 -3.5 0.0 0
M  V30 41 O 12.1243 -3.5 0.0 0
M  V30 42 O 12.9903 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 7 8
M  V30 43 1 36 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee]TMD@EOIGFnmkdV^QYPH`bHrJJKKSJJKQIJIYIQIJFYQL\XtpPDuSUUMUUUUTtTFd@@ !B_c~H_]^}bOq~Owx?u{wWoWx?u?sWoWx?u?rH_]^}_`CW?Gx?uwsWo]^}u{u~@M]|_c?W_M^}u{vwoWz@u?q~O}_|bOrw?M^}_hA~@Gx?u?sW@`

>  <Molecule Name>
BTM05089

>  <Molecule Name 2>
BTM05089

>  <InChI>
InChI=1S/C27H38Cl2N2O11/c1-3-4-5-11-31(12-6-13-40-2)25(37)18(30-24(36)15-7-8-16(28)17(29)14-15)9-10-19(32)41-27-22(35)20(33)21(34)23(42-27)26(38)39/h7-8,14,18,20-23,27,33-35H,3-6,9-13H2,1-2H3,(H,30,36)(H,38,39)/t18-,20?,21?,22?,23?,27?/m1/s1

>  <InChiKey>
DSGRFKJPBMWCTN-CNXAHYMJSA-N

>  <SMILES>
ClC=1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H38Cl2N2O11

>  <Major_Isotope_Mass>
636.185265

>  <ALogP>
-1.6999

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05089

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(O)=O)C=CC1Cl

>  <Precursor_InChI>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

>  <Precursor_InChIKey>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_Major_Isotope_Mass>
460.1531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.0621 2.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 C 6.9282 2.4999 0.0 0
M  V30 6 Cl 6.9282 5.4999 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 S 6.9282 1.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 C 6.0621 0.9999 0.0 0
M  V30 11 C 8.6602 2.4999 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 O 8.6602 1.4999 0.0 0
M  V30 14 N 9.5262 2.9999 0.0 0
M  V30 15 N 5.1961 2.5 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 C 10.3923 2.4999 0.0 0 CFG=1
M  V30 18 C 4.3301 3.0 0.0 0
M  V30 19 O 3.4641 1.4999 0.0 0
M  V30 20 N 4.3301 0.0 0.0 0
M  V30 21 C 11.2583 2.9999 0.0 0
M  V30 22 C 10.3923 1.4999 0.0 0
M  V30 23 O 3.4641 2.5 0.0 0
M  V30 24 C 4.3301 4.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 O 12.1243 2.4999 0.0 0
M  V30 27 N 11.2583 3.9999 0.0 0
M  V30 28 C 11.2583 0.9999 0.0 0
M  V30 29 C 3.4641 4.5 0.0 0
M  V30 30 C 3.4641 -1.5 0.0 0
M  V30 31 C 10.3923 4.4999 0.0 0
M  V30 32 C 12.1243 4.4999 0.0 0
M  V30 33 C 11.2583 0.0 0.0 0
M  V30 34 C 2.598 4.0 0.0 0
M  V30 35 O 2.598 -2.0 0.0 0
M  V30 36 O 4.3301 -2.0 0.0 0
M  V30 37 C 9.5262 3.9999 0.0 0
M  V30 38 C 12.1243 5.4999 0.0 0
M  V30 39 O 12.1243 -0.5 0.0 0
M  V30 40 O 10.3923 -0.5 0.0 0
M  V30 41 N 2.598 3.0 0.0 0
M  V30 42 C 1.732 4.5 0.0 0
M  V30 43 C 8.6602 4.4999 0.0 0
M  V30 44 C 12.9903 5.9999 0.0 0
M  V30 45 O 1.732 5.5 0.0 0
M  V30 46 O 0.866 4.0 0.0 0
M  V30 47 O 8.6602 5.4999 0.0 0
M  V30 48 C 12.9903 6.9999 0.0 0
M  V30 49 C 7.7942 5.9999 0.0 0
M  V30 50 C 13.8564 7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 17 14 CFG=1
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 33 40
M  V30 40 1 34 41
M  V30 41 1 34 42
M  V30 42 1 37 43
M  V30 43 1 38 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 47 49
M  V30 49 1 48 50
M  V30 50 2 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edtzML@KGLeaSDfid\V^S[WPHbbHxBLbbTTJRbfRbbfTVVbRbRbaUbQS@duUUMUMSSUUSTuTuTpAP@ !Bu{u~O}\Buwu~@M]}_c?W@hb}u{u~O}\B_c~Ho]^}u{vH@m\B_c}~O}\B_`BHoXb}bKwWoWx@b@I~O}\B_c?W@hb}u{vHo]^}u{wWoWx@_c~H@m\B_c}~@Hb}u{wWo]\B_c|

>  <Molecule Name>
BTM05090

>  <Molecule Name 2>
BTM05090

>  <InChI>
InChI=1S/C31H47Cl2N5O11S/c1-3-4-5-11-38(12-6-13-49-2)30(46)22(8-10-26(40)41)37-28(44)18-14-19(32)20(33)15-24(18)50-17-23(29(45)35-16-27(42)43)36-25(39)9-7-21(34)31(47)48/h14-15,19,21-24H,3-13,16-17,34H2,1-2H3,(H,35,45)(H,36,39)(H,37,44)(H,40,41)(H,42,43)(H,47,48)/t19?,21?,22-,23?,24?/m1/s1

>  <InChiKey>
XMQSZLXWRYEPOQ-KSSLSVIXSA-N

>  <SMILES>
ClC1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(O)=O)C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H47Cl2N5O11S

>  <Major_Isotope_Mass>
767.236984

>  <ALogP>
-3.9513

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05090

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(O)=O)C=CC1Cl

>  <Precursor_InChI>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

>  <Precursor_InChIKey>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_Major_Isotope_Mass>
460.1531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 4.4999 0.0 0
M  V30 2 C 6.0621 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 7.7942 2.9999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 N 6.0621 0.9999 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0 CFG=1
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 5.1961 -0.5 0.0 0
M  V30 15 O 7.7942 0.0 0.0 0
M  V30 16 N 6.9282 -1.4999 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 7.7942 -2.0 0.0 0
M  V30 19 C 6.0621 -1.9999 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 7.7942 -3.0 0.0 0
M  V30 22 C 6.0621 -2.9999 0.0 0
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 N 2.598 0.0 0.0 0
M  V30 25 C 8.6602 -3.5 0.0 0
M  V30 26 C 5.1961 -3.4999 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 8.6602 -4.5 0.0 0
M  V30 29 C 5.1961 -4.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 C 9.5262 -5.0 0.0 0
M  V30 32 C 4.3301 -4.9999 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 12 11 CFG=1
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edT\FD@EONiGFm`XPH`bHRYg^vYyUeuUYcbB@fjZjijjjX`t`@ !BbOq~@Hb}u?rH?H`BbKvH_Wx?b@JH_X`B_c}~@Ha}u{u~Ox`B_c~H_Xa}bGwWoWx?b@I~Oxa}bGwWoWx?b@KW?Gx?

>  <Molecule Name>
BTM05091

>  <Molecule Name 2>
BTM05091

>  <InChI>
InChI=1S/C23H33Cl2N3O6/c1-3-4-5-11-28(12-6-13-34-2)23(33)19(9-10-20(29)26-15-21(30)31)27-22(32)16-7-8-17(24)18(25)14-16/h7-8,14,19H,3-6,9-13,15H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/t19-/m1/s1

>  <InChiKey>
AKGGVWCWUMCOQW-LJQANCHMSA-N

>  <SMILES>
ClC=1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(=O)NCC(O)=O)C=CC1Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33Cl2N3O6

>  <Major_Isotope_Mass>
517.174641

>  <ALogP>
-0.7343

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05091

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_SMILE>
ClC=1C=C(C(=O)N[C@@H](C(=O)N(CCCCC)CCCOC)CCC(O)=O)C=CC1Cl

>  <Precursor_InChI>
InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1

>  <Precursor_InChIKey>
QNQZBKQEIFTHFZ-GOSISDBHSA-N

>  <Precursor_Major_Isotope_Mass>
460.1531

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 N 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@F`PSdmVBdwKMkwOkBTgKUUUTDAUP@@ !BOwz}uwvH?Hc__gwpo]]}bOrHwwx?_`A~_Xc|b@KWoX`@_`A~@m\@_orHoX`@_`

>  <Molecule Name>
BTM05092

>  <Molecule Name 2>
BTM05092

>  <InChI>
InChI=1S/C15H21NO8/c1-6(16)4-7-2-3-9(8(17)5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5-6,10-13,15,17-20H,4,16H2,1H3,(H,21,22)

>  <InChiKey>
NAQKAJGRNZWTFR-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=CC(CC(C)N)=CC1O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO8

>  <Major_Isotope_Mass>
343.126717

>  <ALogP>
-1.222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05092

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(CC(C)N)=CC1O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

>  <Precursor_InChIKey>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 N 0.866 1.0 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@F`PSdmVBdwKMkwN{BTgKUUUTDAUP@@ !B_`CW@h`BbKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?bGvH_Wx?u{vH_P

>  <Molecule Name>
BTM05093

>  <Molecule Name 2>
BTM05093

>  <InChI>
InChI=1S/C15H21NO8/c1-6(16)4-7-2-3-8(17)9(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-3,5-6,10-13,15,17-20H,4,16H2,1H3,(H,21,22)

>  <InChiKey>
VRZBYQNWZUAFHX-UHFFFAOYSA-N

>  <SMILES>
OC=1C=CC(CC(C)N)=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO8

>  <Major_Isotope_Mass>
343.126717

>  <ALogP>
-1.222

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05093

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(CC(C)N)=CC1O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

>  <Precursor_InChIKey>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0 CFG=1
M  V30 15 N 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 14 13
M  V30 14 1 14 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@GPQ```AFRRGQQYYQVejB@jbEb@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upI~@M^}

>  <Molecule Name>
BTM05094

>  <Molecule Name 2>
BTM05094

>  <InChI>
InChI=1S/C9H13NO5S/c1-6(10)4-7-2-3-8(11)9(5-7)15-16(12,13)14/h2-3,5-6,11H,4,10H2,1H3,(H,12,13,14)

>  <InChiKey>
CBURWESAPZGCQD-UHFFFAOYSA-N

>  <SMILES>
OC=1C=CC(CC(C)N)=CC1OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
0.1874

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05094

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(CC(C)N)=CC1O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

>  <Precursor_InChIKey>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0 CFG=1
M  V30 12 N 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 11 10
M  V30 11 1 11 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknD@MBdin]vxZB@jbEH@ !B_`BHoXc|upJHoWx@_`CW?M\B_`BH@m\B

>  <Molecule Name>
BTM05095

>  <Molecule Name 2>
BTM05095

>  <InChI>
InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6-7,12H,5,11H2,1-2H3

>  <InChiKey>
GPBOYXOSSQEJBH-UHFFFAOYSA-N

>  <SMILES>
OC=1C=CC(CC(C)N)=CC1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO2

>  <Major_Isotope_Mass>
181.110279

>  <ALogP>
0.8312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05095

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(CC(C)N)=CC1O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

>  <Precursor_InChIKey>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 O 3.4641 2.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0 CFG=1
M  V30 12 N 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 11 10
M  V30 11 1 11 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 8 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dknD@MBdin_VxZB@jbEH@ !Bu{vHoWx?u?rHo]^}u{wW?M^}u?q~@M^}

>  <Molecule Name>
BTM05096

>  <Molecule Name 2>
BTM05096

>  <InChI>
InChI=1S/C10H15NO2/c1-7(11)5-8-3-4-10(13-2)9(12)6-8/h3-4,6-7,12H,5,11H2,1-2H3

>  <InChiKey>
IHPFVQVCJHQPFN-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=CC(CC(C)N)=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H15NO2

>  <Major_Isotope_Mass>
181.110279

>  <ALogP>
0.8312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05096

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=CC(CC(C)N)=CC1O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

>  <Precursor_InChIKey>
KSRGADMGIRTXAF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5446 4.5342 0.0 0
M  V30 2 C 5.2357 3.7785 0.0 0
M  V30 3 O 3.9268 4.5342 0.0 0
M  V30 4 C 5.2357 2.2671 0.0 0
M  V30 5 O 3.9268 1.5114 0.0 0
M  V30 6 C 6.5446 1.5114 0.0 0
M  V30 7 C 3.9268 0.0 0.0 0
M  V30 8 O 7.8536 2.2671 0.0 0
M  V30 9 C 6.5446 0.0 0.0 0
M  V30 10 O 2.6178 -0.7557 0.0 0
M  V30 11 C 5.2357 -0.7557 0.0 0
M  V30 12 O 7.8536 -0.7557 0.0 0
M  V30 13 C 1.3089 0.0 0.0 0
M  V30 14 O 5.2357 -2.2671 0.0 0
M  V30 15 C 1.3089 1.5114 0.0 0
M  V30 16 C 1.3089 -1.5114 0.0 0
M  V30 17 C 0.0 -0.7557 0.0 0
M  V30 18 C 2.6178 2.2671 0.0 0
M  V30 19 C 0.0 2.2671 0.0 0
M  V30 20 C 0.1933 -2.2777 0.0 0
M  V30 21 C 2.6178 -2.2671 0.0 0
M  V30 22 C -1.3089 0.0 0.0 0
M  V30 23 C -0.3709 -2.3176 0.0 0
M  V30 24 C 2.6178 3.7785 0.0 0
M  V30 25 C 0.0 3.7785 0.0 0
M  V30 26 C 0.0 -3.7785 0.0 0
M  V30 27 C 2.6178 -3.7785 0.0 0
M  V30 28 C -2.6178 -0.7557 0.0 0
M  V30 29 C -1.3089 -3.0228 0.0 0
M  V30 30 C 1.3089 4.5342 0.0 0
M  V30 31 C 1.3089 -4.5342 0.0 0
M  V30 32 N -2.6178 -2.2671 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 26 31
M  V30 31 1 28 32
M  V30 32 1 9 11
M  V30 33 1 25 30
M  V30 34 1 27 31
M  V30 35 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\XN@@O`DBNIMKDfyYm^nYeUWqEAkegcofjjjjh@h@hJB@@@ !B_`CW@hc|bKu~`@c|u?rH_Hb}_hC~@Gx?bOsJKt@Vu{u@J_M{raBt^wx?u?sJK|hoPAY@Em^}u{ws^{Q{u?p

>  <Molecule Name>
BTM05097

>  <Molecule Name 2>
BTM05097

>  <InChI>
InChI=1S/C24H29NO7/c26-18-19(27)21(22(29)30)31-23(20(18)28)32-24(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-25-14-12-17/h1-10,17-21,23,25-28H,11-14H2,(H,29,30)

>  <InChiKey>
BOMQVRFKVSMBDA-UHFFFAOYSA-N

>  <SMILES>
O(C(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3)C4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H29NO7

>  <Major_Isotope_Mass>
443.194402

>  <ALogP>
-0.3208

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05097

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZMISODWVFHHWNR-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2

>  <Precursor_InChIKey>
ZMISODWVFHHWNR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
267.1623

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkAR[efu{gQJSejjjjB@h@@ !B_`CW?Hc|bKu~`O@Bu?rH?Ha}_hA~@Gx?bOsWoXa}u?q~Owx?bGvH_P

>  <Molecule Name>
BTM05098

>  <Molecule Name 2>
BTM05098

>  <InChI>
InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
UQDOAPRFPPMAOO-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C)O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
0.1066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05098

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm@H@@HIrVkAR[efu{gqJSejjjjB@h@@ !B_`CW?Hc|bGu~`OC|upJH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?u{u~Op

>  <Molecule Name>
BTM05099

>  <Molecule Name 2>
BTM05099

>  <InChI>
InChI=1S/C13H16O8/c1-5-2-3-7(6(14)4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)

>  <InChiKey>
PLHZIQGSGAGOQO-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H16O8

>  <Major_Isotope_Mass>
300.084517

>  <ALogP>
0.1066

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05099

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 O -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 C -2.598 -2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dklJ`HSBD@cIIChhleuZ``H@@ !BeR}_Egx@bKwW@gx@u{vH@m_|u?sWo]^}

>  <Molecule Name>
BTM05100

>  <Molecule Name 2>
BTM05100

>  <InChI>
InChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)

>  <InChiKey>
CMEBXVIUEVCAFK-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C)O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H8O5S

>  <Major_Isotope_Mass>
204.009244

>  <ALogP>
1.516

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05100

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deTD@@iJ[g^F``H@@ !BbOsW@ha}_`A~Ox`Bb@I~@Gx@

>  <Molecule Name>
BTM05101

>  <Molecule Name 2>
BTM05101

>  <InChI>
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3

>  <InChiKey>
PETRWTHZSKVLRE-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=CC(=C1)C)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O2

>  <Major_Isotope_Mass>
138.06808

>  <ALogP>
2.1598

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05101

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deTD@@iJ[g~F``H@@ !B_`BHo]_|bOsW_Wx@_`BH?Gx@

>  <Molecule Name>
BTM05102

>  <Molecule Name 2>
BTM05102

>  <InChI>
InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3

>  <InChiKey>
IFNDEOYXGHGERA-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=CC(=C1)C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O2

>  <Major_Isotope_Mass>
138.06808

>  <ALogP>
2.1598

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05102

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=CC(=C1)C)O

>  <Precursor_InChI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

>  <Precursor_InChIKey>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 1.0 0.0 0
M  V30 2 O 5.1961 1.5 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 2.4999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 5.1961 -0.4999 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 2.598 2.9999 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 1.732 2.4999 0.0 0
M  V30 16 C 4.3301 -1.9999 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 S 0.866 2.9999 0.0 0 CHG=1
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 0.866 3.9999 0.0 0
M  V30 21 C 0.0 2.4999 0.0 0
M  V30 22 N -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 1.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 7 9
M  V30 28 1 11 15
M  V30 29 1 13 16
M  V30 30 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoQADAU`@HbDQgIIhhhddmeeECDfBTxwikZ@H@`jjjjB@@ !B_c?W@h`B_`CWoWx@bKvH?M_|upJH?H`B_`CWoXb}b@KW?Gx@u{u~@Hc|u?q~`Hb}_`CW?@

>  <Molecule Name>
BTM05103

>  <Molecule Name 2>
BTM05103

>  <InChI>
InChI=1S/C22H29N2OS2/c1-23-14-7-6-8-17(23)13-15-24-19-9-4-5-10-21(19)27(25)22-12-11-18(26(2)3)16-20(22)24/h4-5,9-12,16-17H,6-8,13-15H2,1-3H3/q+1

>  <InChiKey>
KGZVVKAEJQTUQU-UHFFFAOYSA-N

>  <SMILES>
CN1CCCCC1CCN2C3=CC=CC=C3S(C=4C=CC(=CC42)[S+](C)C)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29N2OS2

>  <Major_Isotope_Mass>
401.172131

>  <ALogP>
1.8597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05103

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XLDFFVBQCMLXIE-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1CCCCC1CCN2C3=CC=CC=C3S(C=4C=CC(=CC42)SC)=O

>  <Precursor_InChI>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

>  <Precursor_InChIKey>
XLDFFVBQCMLXIE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
386.1486

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 N 0.0 -0.5 0.0 0
M  V30 8 O 3.4641 -1.4999 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C -0.9135 -0.0932 0.0 0
M  V30 11 C -0.1045 -1.4945 0.0 0
M  V30 12 C 4.3301 -1.9999 0.0 0
M  V30 13 O 1.732 -3.4999 0.0 0
M  V30 14 C 3.4641 -3.4999 0.0 0
M  V30 15 N -1.1214 0.8848 0.0 0 CHG=1
M  V30 16 C -1.5826 -0.8364 0.0 0
M  V30 17 N -1.0826 -1.7024 0.0 0
M  V30 18 C 0.6386 -2.1636 0.0 0
M  V30 19 C 5.1961 -1.4999 0.0 0
M  V30 20 C 4.3301 -2.9999 0.0 0
M  V30 21 O 3.4641 -4.5 0.0 0
M  V30 22 O -0.3783 1.554 0.0 0
M  V30 23 O -2.0725 1.1939 0.0 0 CHG=-1
M  V30 24 O 5.1961 -0.4999 0.0 0
M  V30 25 O 6.0621 -1.9999 0.0 0
M  V30 26 O 5.1961 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 14 21
M  V30 21 2 15 22
M  V30 22 1 15 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 14 20
M  V30 27 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{qJBFNCcabu[t\pQCi[vQJIJJIQQQSJVJv_AjjjjiZifj@@ !BBGq~@C]|BGpwoPb}_g?W?MCRcm?Wo_x@m?tfPIP{pAd{rwx?upHw?CnTXNhHO]^}u{t

>  <Molecule Name>
BTM05104

>  <Molecule Name 2>
BTM05104

>  <InChI>
InChI=1S/C13H18ClN3O9/c1-5-15-3-7(17(23)24)16(5)4-6(2-14)25-13-10(20)8(18)9(19)11(26-13)12(21)22/h3,6,8-11,13,18-20H,2,4H2,1H3,(H,21,22)

>  <InChiKey>
KBQRFMVIJNGKLT-UHFFFAOYSA-N

>  <SMILES>
C=1(N(C(=NC1)C)CC(OC2OC(C(O)=O)C(C(C2O)O)O)CCl)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18ClN3O9

>  <Major_Isotope_Mass>
395.073157

>  <ALogP>
-0.6728

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05104

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N(C(=NC1)C)CC(O)CCl)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

>  <Precursor_InChIKey>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.041

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0 CFG=1
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 S 2.598 -1.9999 0.0 0
M  V30 7 N 0.0 -0.5 0.0 0
M  V30 8 O 2.098 -2.866 0.0 0
M  V30 9 O 3.098 -1.1339 0.0 0
M  V30 10 O 3.4641 -2.5 0.0 0
M  V30 11 C -0.9135 -0.0932 0.0 0
M  V30 12 C -0.1045 -1.4945 0.0 0
M  V30 13 N -1.1214 0.8848 0.0 0 CHG=1
M  V30 14 C -1.5826 -0.8364 0.0 0
M  V30 15 N -1.0826 -1.7024 0.0 0
M  V30 16 C 0.6386 -2.1636 0.0 0
M  V30 17 O -0.3783 1.554 0.0 0
M  V30 18 O -2.0725 1.1939 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 2
M  V30 3 1 3 4 CFG=1
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdipqBFF]c`iAbBHhDFfOYDhdiEKEEKNjjVjVZ```@ !B@G{|uwwW@Gx?_orHK|hVPGwW`HzMtES[IlBDUI|fiV?@I`

>  <Molecule Name>
BTM05105

>  <Molecule Name 2>
BTM05105

>  <InChI>
InChI=1S/C7H10ClN3O6S/c1-5-9-3-7(11(12)13)10(5)4-6(2-8)17-18(14,15)16/h3,6H,2,4H2,1H3,(H,14,15,16)

>  <InChiKey>
PQRBVCPUMFORSQ-UHFFFAOYSA-N

>  <SMILES>
C=1(N(C(=NC1)C)CC(OS(O)(=O)=O)CCl)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H10ClN3O6S

>  <Major_Isotope_Mass>
298.997884

>  <ALogP>
0.9231

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05105

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N(C(=NC1)C)CC(O)CCl)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

>  <Precursor_InChIKey>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.041

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 9.5262 1.0 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 5.1961 1.5 0.0 0
M  V30 12 N 6.9282 1.5 0.0 0
M  V30 13 N 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 12.1718 -0.4067 0.0 0
M  V30 18 C 11.3628 0.9945 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 7.7942 3.0 0.0 0
M  V30 21 N 12.3797 -1.3848 0.0 0 CHG=1
M  V30 22 C 12.841 0.3364 0.0 0
M  V30 23 N 12.341 1.2024 0.0 0
M  V30 24 C 10.6197 1.6636 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 O 8.6602 2.5 0.0 0
M  V30 27 O 7.7942 4.0 0.0 0
M  V30 28 O 11.6366 -2.054 0.0 0
M  V30 29 O 13.3308 -1.6939 0.0 0 CHG=-1
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 21 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXVIHDJMCBfknEKIemco`P@`jSnrQIQQJYSJYJJIQRsrijjjiijjeifih@@ !BbOsW?Ha}uwvH?Gx?_c?W?Ha}uwvH_]]}_c~H?Gx?c}KQwxa}bGtYpDo[gqfDRxc|b@I~OxQT[~i~@Ha}_c~H?@

>  <Molecule Name>
BTM05106

>  <Molecule Name 2>
BTM05106

>  <InChI>
InChI=1S/C17H26N6O9S/c1-9-19-4-14(23(31)32)22(9)6-10(24)7-33-8-12(16(28)20-5-15(26)27)21-13(25)3-2-11(18)17(29)30/h4,10-12,24H,2-3,5-8,18H2,1H3,(H,20,28)(H,21,25)(H,26,27)(H,29,30)

>  <InChiKey>
YMDUGUZLVTXFSR-UHFFFAOYSA-N

>  <SMILES>
C=1(N(C(=NC1)C)CC(O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26N6O9S

>  <Major_Isotope_Mass>
490.148197

>  <ALogP>
-2.4385

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05106

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(N(C(=NC1)C)CC(O)CCl)[N+]([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3

>  <Precursor_InChIKey>
IPWKIXLWTCNBKN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
219.041

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 6.0621 4.0 0.0 0
M  V30 11 N 8.6602 -0.5 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 9.5262 2.9999 0.0 0
M  V30 14 C 8.6602 1.4999 0.0 0
M  V30 15 C 8.6602 4.4999 0.0 0
M  V30 16 C 6.9282 4.4999 0.0 0
M  V30 17 C 8.6602 -1.5 0.0 0
M  V30 18 O 6.9282 -1.5 0.0 0
M  V30 19 N 6.0621 0.0 0.0 0
M  V30 20 C 10.3923 2.4999 0.0 0
M  V30 21 C 9.5262 3.9999 0.0 0
M  V30 22 C 9.5262 0.9999 0.0 0
M  V30 23 O 7.7942 -2.0 0.0 0
M  V30 24 C 9.5262 -2.0 0.0 0
M  V30 25 C 5.1961 -0.4999 0.0 0
M  V30 26 C 10.3923 1.4999 0.0 0
M  V30 27 C 11.2583 2.9999 0.0 0
M  V30 28 C 10.3923 4.4999 0.0 0
M  V30 29 C 9.5262 -3.0 0.0 0
M  V30 30 C 4.3301 0.0 0.0 0
M  V30 31 C 11.2583 0.9999 0.0 0
M  V30 32 C 11.2583 3.9999 0.0 0
M  V30 33 C 12.1243 2.4999 0.0 0
M  V30 34 C 10.3923 -3.5 0.0 0
M  V30 35 O 3.4641 -0.4999 0.0 0
M  V30 36 O 4.3301 1.0 0.0 0
M  V30 37 C 12.1243 1.4999 0.0 0
M  V30 38 N 11.2583 -3.0 0.0 0
M  V30 39 C 10.3923 -4.5 0.0 0
M  V30 40 O 9.5262 -5.0 0.0 0
M  V30 41 O 11.2583 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 7 14
M  V30 14 1 8 15
M  V30 15 1 8 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 27 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 2 10 16
M  V30 42 2 15 21
M  V30 43 2 22 26
M  V30 44 2 28 32
M  V30 45 1 33 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@EDjQHfd\^QP@cIEDhhhhhUEDYeDTeLhcGIOGBjimo`RZjBj@i`F`J@fJY@@@@ !B?c}W?GA}Msv~@@`B@S}W_@D?b@IW?Dc}O`AH?P|}o`B~@M^}B@HAOp`BU?rH@e_|O`AH_Ta}o`CWoP`B@S|H@h`B?c}W?Da}RGv~@E_|b@H

>  <Molecule Name>
BTM05107

>  <Molecule Name 2>
BTM05107

>  <InChI>
InChI=1S/C30H29N3O7S/c31-20(30(39)40)9-11-23(35)33-21(29(38)32-13-24(36)37)14-41-28-22(34)10-7-18-12-17-5-4-15-2-1-3-16-6-8-19(27(18)28)26(17)25(15)16/h1-8,10,12,20-22,28,34H,9,11,13-14,31H2,(H,32,38)(H,33,35)(H,36,37)(H,39,40)

>  <InChiKey>
STGINEGEWISORW-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC3=CC=4C=CC(C(C4C=5C=CC(=C1)C2C35)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
0.8742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05107

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOEJUYABKOTLJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC3=CC=4C=CC5C(C4C=6C=CC(=C1)C2C36)O5

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H

>  <Precursor_InChIKey>
GOEJUYABKOTLJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 7.7942 3.9999 0.0 0
M  V30 8 O 5.1961 2.5 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 6.9282 4.4999 0.0 0
M  V30 13 C 5.1961 4.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 6.9282 -1.4999 0.0 0
M  V30 16 N 7.7942 0.0 0.0 0
M  V30 17 C 6.9282 5.4999 0.0 0
M  V30 18 C 5.1961 5.5 0.0 0
M  V30 19 C 4.3301 4.0 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 C 6.0621 6.0 0.0 0
M  V30 24 C 4.3301 6.0 0.0 0
M  V30 25 C 3.4641 4.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 C 6.0621 6.9999 0.0 0
M  V30 29 C 3.4641 5.5 0.0 0
M  V30 30 C 4.3301 7.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 C 5.1961 7.5 0.0 0
M  V30 35 C 2.598 6.0 0.0 0
M  V30 36 C 3.4641 7.5 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 C 2.598 7.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 1 31 37
M  V30 37 1 31 38
M  V30 38 2 35 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 2 9 12
M  V30 42 1 18 23
M  V30 43 2 25 29
M  V30 44 1 30 34
M  V30 45 1 36 39
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ei[\NH@IOB^GLo`^QP@cIEDeEEdheELdldieDdiSAMHfackh\VZjZjI`F`J@f@hX@@@@ !BUsu~PE\B_e}H@e\}RMtw@t`}_d@A_wy_R@IH@e\BUsuWOT`}_dAHOU\}_e}~Wwy_R@IW@e\}RCuWOT`}_dAWOWy__e}~Wwy_R@IWOWy@RCt

>  <Molecule Name>
BTM05108

>  <Molecule Name 2>
BTM05108

>  <InChI>
InChI=1S/C30H29N3O7S/c31-20(30(39)40)9-11-23(34)33-21(29(38)32-13-24(35)36)14-41-22-10-7-18-12-17-5-4-15-2-1-3-16-6-8-19(26(17)25(15)16)27(18)28(22)37/h1-8,10,12,20-22,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)

>  <InChiKey>
OEXUNYQDVYWRAJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=2C=CC3=CC=4C=CC(C(C4C=5C=CC(=C1)C2C35)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29N3O7S

>  <Major_Isotope_Mass>
575.172621

>  <ALogP>
0.8742

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05108

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GOEJUYABKOTLJA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=2C=CC3=CC=4C=CC5C(C4C=6C=CC(=C1)C2C36)O5

>  <Precursor_InChI>
InChI=1S/C20H12O/c1-2-11-4-5-13-10-14-7-9-16-20(21-16)19(14)15-8-6-12(3-1)17(11)18(13)15/h1-10,16,20H

>  <Precursor_InChIKey>
GOEJUYABKOTLJA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
268.0888

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 6.0 0.0 0
M  V30 2 C 5.1961 5.5 0.0 0
M  V30 3 O 4.3301 6.0 0.0 0
M  V30 4 C 5.1961 4.5 0.0 0
M  V30 5 O 4.3301 4.0 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 6.0621 3.0 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 2.5 0.0 0
M  V30 12 O 6.9282 2.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 O 5.1961 1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkU[dTtRbfRtrTJ`eQRuUUU@ASP@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~@E\}u?sW?M^}_hCW?M^}_h@

>  <Molecule Name>
BTM05109

>  <Molecule Name 2>
BTM05109

>  <InChI>
InChI=1S/C14H16O9/c15-8(16)5-6-2-1-3-7(4-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14,17-19H,5H2,(H,15,16)(H,20,21)

>  <InChiKey>
UJBQYMIQTYWRFA-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CC(O)=O)C=CC1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.473

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05109

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 6.0621 -1.9999 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 O 4.3301 -3.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 2.598 -1.9999 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 9 11
M  V30 24 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAH@@HIrVkNkdTtRbfRtJbR`eEZuUUUM@DP@@ !B_c~Ho]^}upI~w{^}bKwW_]_|_m}~Owx@uwvH@m_|_`CW?Hc|_`A~`M_|b@H

>  <Molecule Name>
BTM05110

>  <Molecule Name 2>
BTM05110

>  <InChI>
InChI=1S/C14H16O9/c15-7-3-1-2-6(4-7)5-8(16)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-4,9-12,14-15,17-19H,5H2,(H,20,21)

>  <InChiKey>
IEDBQYRSZXEZNT-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CC(OC2OC(C(O)C(O)C2O)C(O)=O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16O9

>  <Major_Isotope_Mass>
328.079432

>  <ALogP>
-0.473

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05110

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 3.0 0.0 0
M  V30 2 O 4.8301 2.1339 0.0 0
M  V30 3 O 3.8301 3.866 0.0 0
M  V30 4 O 3.4641 2.5 0.0 0
M  V30 5 O 5.1961 3.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|F`HSBmpBLddNbRaTeUj@Bf@@ !BM@^KA{^||Grwo[^|_k~wo[^}_g~w?K^}_g~w?@

>  <Molecule Name>
BTM05111

>  <Molecule Name 2>
BTM05111

>  <InChI>
InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

>  <InChiKey>
VBCLPDSIELLWDI-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CC(O)=O)C=CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H8O6S

>  <Major_Isotope_Mass>
232.004159

>  <ALogP>
0.9364

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05111

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 O 6.4951 1.5 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 O 2.598 -2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 0.0 -2.2499 0.0 0
M  V30 12 C -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 -2.9999 0.0 0
M  V30 14 O -3.8971 0.0 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do~B@BAFmIm[YVMvjZ@H@@ !B_`BH@m\Bu{wW@gx@u{wW@m^}_`CW?M\Bu{u~`@

>  <Molecule Name>
BTM05112

>  <Molecule Name 2>
BTM05112

>  <InChI>
InChI=1S/C10H11NO4/c12-8-3-1-2-7(4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)

>  <InChiKey>
KXGBGKNQHLRGKR-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CC(=O)NCC(O)=O)C=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H11NO4

>  <Major_Isotope_Mass>
209.068808

>  <ALogP>
0.4926

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05112

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC(O)=O)C=CC1

>  <Precursor_InChI>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

>  <Precursor_InChIKey>
FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
152.0473

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 C -7.7942 -0.7499 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 C -7.7942 -2.2499 0.0 0
M  V30 22 C -9.0932 0.0 0.0 0
M  V30 23 C -7.7942 2.25 0.0 0
M  V30 24 C -9.0932 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVkAR[efu{fuqJRUoVjjjhH@@`@@ !B_`CW@hc|bKu~`OC|upJH_Hb}_hC~@Gx?bOsWoXb}u?q~Owx?b@JH_Xa}bKvH?@

>  <Molecule Name>
BTM05113

>  <Molecule Name 2>
BTM05113

>  <InChI>
InChI=1S/C16H16O8/c17-9-6-5-7-3-1-2-4-8(7)13(9)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h1-6,10-12,14,16-20H,(H,21,22)

>  <InChiKey>
RWLILDNXXSDWBB-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=2C(C=CC1O)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.5288

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05113

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXPPAOGUKPJVDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C(C=CC1O)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H

>  <Precursor_InChIKey>
NXPPAOGUKPJVDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -6.0621 0.0 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -6.9282 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 20
M  V30 26 2 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak@H@@HIrVkAR[efu{gmQJSeoVjjjhH@@`@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@gy__dAHOTa}_e}H@da}RCuH?@

>  <Molecule Name>
BTM05114

>  <Molecule Name 2>
BTM05114

>  <InChI>
InChI=1S/C16H16O8/c17-10-8-4-2-1-3-7(8)5-6-9(10)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16-20H,(H,21,22)

>  <InChiKey>
QYTUPRINLPQOMX-UHFFFAOYSA-N

>  <SMILES>
OC=1C=2C(C=CC1OC3OC(C(O)C(O)C3O)C(O)=O)=CC=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H16O8

>  <Major_Isotope_Mass>
336.084517

>  <ALogP>
0.5288

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05114

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NXPPAOGUKPJVDI-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=2C(C=CC1O)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H

>  <Precursor_InChIKey>
NXPPAOGUKPJVDI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
160.0524

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 13.01 5.7289 0.0 0
M  V30 2 C 12.6982 4.2617 0.0 0
M  V30 3 C 11.2716 3.7982 0.0 0
M  V30 4 C 13.8129 3.258 0.0 0
M  V30 5 C 10.9597 2.331 0.0 0
M  V30 6 C 13.501 1.7908 0.0 0
M  V30 7 C 12.0744 1.3273 0.0 0
M  V30 8 C 11.7626 -0.1398 0.0 0
M  V30 9 N 10.3923 -0.75 0.0 0
M  V30 10 C 12.7663 -1.2546 0.0 0
M  V30 11 C 10.549 -2.2417 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 C 14.2581 -1.0978 0.0 0
M  V30 14 C 12.0163 -2.5536 0.0 0
M  V30 15 C 9.4343 -3.2454 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 15.1397 -2.3113 0.0 0
M  V30 18 C 14.8682 0.2724 0.0 0
M  V30 19 C 12.6264 -3.9239 0.0 0
M  V30 20 C 8.0077 -2.7819 0.0 0
M  V30 21 C 9.7462 -4.7127 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0 CFG=1
M  V30 23 C 16.6315 -2.1545 0.0 0
M  V30 24 C 16.3599 0.4292 0.0 0
M  V30 25 O 14.1182 -4.0807 0.0 0
M  V30 26 N 11.7447 -5.1374 0.0 0
M  V30 27 O 6.4951 1.4999 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0
M  V30 29 C 17.2416 -0.7842 0.0 0
M  V30 30 C 12.3548 -6.5078 0.0 0
M  V30 31 C 5.1961 2.2499 0.0 0
M  V30 32 C 5.1961 -2.2499 0.0 0 CFG=1
M  V30 33 C 11.4731 -7.7213 0.0 0
M  V30 34 C 13.8466 -6.6646 0.0 0
M  V30 35 O 5.1961 3.7499 0.0 0
M  V30 36 C 3.8971 1.4999 0.0 0
M  V30 37 O 3.8971 -3.0 0.0 0
M  V30 38 C 6.4951 -2.9999 0.0 0
M  V30 39 C 12.0832 -9.0916 0.0 0
M  V30 40 C 14.4567 -8.0349 0.0 0
M  V30 41 C 3.8971 4.4999 0.0 0
M  V30 42 O 3.8971 0.0 0.0 0
M  V30 43 C 2.598 2.2499 0.0 0
M  V30 44 C 6.4951 -4.5 0.0 0
M  V30 45 C 13.575 -9.2484 0.0 0
M  V30 46 C 3.8971 5.9999 0.0 0
M  V30 47 C 2.598 3.7499 0.0 0
M  V30 48 O 1.299 1.4999 0.0 0
M  V30 49 O 5.1961 -5.25 0.0 0
M  V30 50 O 7.7942 -5.25 0.0 0
M  V30 51 O 5.1961 6.7499 0.0 0
M  V30 52 O 2.598 6.7499 0.0 0
M  V30 53 O 1.299 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 22 16
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27 CFG=3
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 32 28
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37 CFG=3
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 1 36 43
M  V30 43 1 38 44
M  V30 44 2 39 45
M  V30 45 1 41 46
M  V30 46 1 41 47
M  V30 47 1 43 48
M  V30 48 2 44 49
M  V30 49 1 44 50
M  V30 50 2 46 51
M  V30 51 1 46 52
M  V30 52 1 47 53
M  V30 53 1 6 7
M  V30 54 2 11 14
M  V30 55 1 24 29
M  V30 56 1 40 45
M  V30 57 1 43 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejytMH@AIaedRY_Pxt|rpICHhdlhhhdheDdhXbehhhdeLmLihjFEKNcnSUWX@JZj`j`ZbhJhJhjYhPdJi}@@ !Bnrl_zl[_nrn{J|[_nrlNo}|fsxwpoTvPo[^Ywwy?oxyLZK?QGzWxJ?B}SYAMdDwOTv`VO?A|SFb?tP^K|KuSZDwOGtjVwwy?|Gr?t[?Qapm`UT^K|KuMsv}Jem~VOwy?|Gpi@H\Kapl

>  <Molecule Name>
BTM05115

>  <Molecule Name 2>
BTM05115

>  <InChI>
InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-27(19-26(43)20-28(44)45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43,46-48H,17-20H2,1-2H3,(H,41,49)(H,44,45)(H,50,51)/t26-,27-,33?,34?,35?,36?,39?/m1/s1

>  <InChiKey>
JTNGGWROTIAOAX-OJAZZUNZSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)OC4OC(C(O)=O)C(C(C4O)O)O)C(C)C)C(NC=5C=CC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H43FN2O11

>  <Major_Isotope_Mass>
734.285088

>  <ALogP>
2.859

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05115

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6733 3.8193 0.0 0
M  V30 2 C 8.4654 2.8411 0.0 0
M  V30 3 C 7.5144 2.5321 0.0 0
M  V30 4 C 9.2086 2.172 0.0 0
M  V30 5 C 7.3065 1.554 0.0 0
M  V30 6 C 9.0007 1.1939 0.0 0
M  V30 7 C 8.0496 0.8848 0.0 0
M  V30 8 C 7.8417 -0.0932 0.0 0
M  V30 9 N 6.9282 -0.5 0.0 0
M  V30 10 C 8.5108 -0.8364 0.0 0
M  V30 11 C 7.0327 -1.4945 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 9.5054 -0.7318 0.0 0
M  V30 14 C 8.0108 -1.7024 0.0 0
M  V30 15 C 6.2895 -2.1636 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 10.0931 -1.5408 0.0 0
M  V30 18 C 9.9121 0.1816 0.0 0
M  V30 19 C 8.4176 -2.6159 0.0 0
M  V30 20 C 5.3385 -1.8546 0.0 0
M  V30 21 C 6.4974 -3.1418 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0 CFG=1
M  V30 23 C 11.0877 -1.4363 0.0 0
M  V30 24 C 10.9066 0.2861 0.0 0
M  V30 25 O 9.4121 -2.7205 0.0 0
M  V30 26 N 7.8298 -3.4249 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 11.4944 -0.5228 0.0 0
M  V30 30 C 8.2365 -4.3385 0.0 0
M  V30 31 C 2.598 0.0 0.0 0 CFG=1
M  V30 32 C 7.6487 -5.1475 0.0 0
M  V30 33 C 9.231 -4.443 0.0 0
M  V30 34 O 2.598 1.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 8.0555 -6.0611 0.0 0
M  V30 37 C 9.6378 -5.3566 0.0 0
M  V30 38 C 1.732 1.5 0.0 0
M  V30 39 C 1.732 -1.5 0.0 0
M  V30 40 C 9.05 -6.1656 0.0 0
M  V30 41 O 0.866 1.0 0.0 0
M  V30 42 C 1.732 2.5 0.0 0
M  V30 43 O 2.598 -2.0 0.0 0
M  V30 44 O 0.866 -2.0 0.0 0
M  V30 45 C 0.0 1.5 0.0 0
M  V30 46 O 2.598 3.0 0.0 0
M  V30 47 C 0.866 3.0 0.0 0
M  V30 48 C -0.866 1.0 0.0 0
M  V30 49 C 0.0 2.5 0.0 0
M  V30 50 O 0.866 4.0 0.0 0
M  V30 51 O -0.866 0.0 0.0 0
M  V30 52 O -1.732 1.5 0.0 0
M  V30 53 O -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 22 16
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27 CFG=3
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 26 30
M  V30 30 1 31 28
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34 CFG=3
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 39 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 42 47
M  V30 47 1 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 2 48 51
M  V30 51 1 48 52
M  V30 52 1 49 53
M  V30 53 1 6 7
M  V30 54 2 11 14
M  V30 55 1 24 29
M  V30 56 1 37 40
M  V30 57 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejytMH@AIaehQU][Xt|rpICHhdlhhhdheDdhXcmEDdehieCLhjFEKNcb^WPx@JZj`j`Zb`hJJZjihPdJh}@@ !BfY~DRv~efY~Ygv~efY~OcUS[Cm?W?HBNo]_[R}]}KB]RtEJOqi}ozm_|`Hz@caLg`ME~@M]}TmARc}_|`MDSIwx@uwuRcuJOu?q~OqLgmwu~`Hb}u{wW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM05116

>  <Molecule Name 2>
BTM05116

>  <InChI>
InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(20-28(44)45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43,46-48H,17-20H2,1-2H3,(H,41,49)(H,44,45)(H,50,51)/t26-,27-,33?,34?,35?,36?,39?/m1/s1

>  <InChiKey>
ZAYBUEHRAFVXIV-OJAZZUNZSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)OC4OC(C(O)=O)C(C(C4O)O)O)O)C(C)C)C(NC=5C=CC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H43FN2O11

>  <Major_Isotope_Mass>
734.285088

>  <ALogP>
2.859

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05116

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 53 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.9261 3.671 0.0 0
M  V30 2 C 5.6693 3.0019 0.0 0
M  V30 3 C 5.4614 2.0237 0.0 0
M  V30 4 C 6.6203 3.3109 0.0 0
M  V30 5 C 6.2045 1.3546 0.0 0
M  V30 6 C 7.3635 2.6418 0.0 0
M  V30 7 C 7.1556 1.6636 0.0 0
M  V30 8 C 7.8987 0.9945 0.0 0
M  V30 9 N 7.7942 0.0 0.0 0
M  V30 10 C 8.8769 1.2024 0.0 0
M  V30 11 C 8.7077 -0.4067 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 9.2836 2.1159 0.0 0
M  V30 14 C 9.3769 0.3364 0.0 0
M  V30 15 C 8.9156 -1.3848 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 10.2781 2.2205 0.0 0
M  V30 18 C 8.6958 2.9249 0.0 0
M  V30 19 C 10.3714 0.2318 0.0 0
M  V30 20 C 8.1725 -2.054 0.0 0
M  V30 21 C 9.8667 -1.6939 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 23 C 10.6848 3.134 0.0 0
M  V30 24 C 9.1025 3.8385 0.0 0
M  V30 25 O 10.9592 1.0408 0.0 0
M  V30 26 N 10.7781 -0.6816 0.0 0
M  V30 27 O 5.1961 -1.4999 0.0 0
M  V30 28 C 4.3301 0.0 0.0 0
M  V30 29 C 10.0971 3.943 0.0 0
M  V30 30 C 11.7726 -0.7861 0.0 0
M  V30 31 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 32 C 12.1794 -1.6997 0.0 0
M  V30 33 C 12.3604 0.0228 0.0 0
M  V30 34 O 3.4641 -1.5 0.0 0
M  V30 35 C 2.598 0.0 0.0 0
M  V30 36 C 13.1739 -1.8042 0.0 0
M  V30 37 C 13.3549 -0.0817 0.0 0
M  V30 38 C 1.732 -0.5 0.0 0
M  V30 39 C 13.7617 -0.9952 0.0 0
M  V30 40 O 1.732 -1.5 0.0 0
M  V30 41 O 0.866 0.0 0.0 0
M  V30 42 C 0.0 -0.5 0.0 0
M  V30 43 O -0.866 0.0 0.0 0
M  V30 44 C 0.0 -1.4999 0.0 0
M  V30 45 C -1.732 -0.4999 0.0 0
M  V30 46 O 0.866 -2.0 0.0 0
M  V30 47 C -0.866 -1.9999 0.0 0
M  V30 48 C -2.598 0.0 0.0 0
M  V30 49 C -1.732 -1.4999 0.0 0
M  V30 50 O -0.866 -2.9999 0.0 0
M  V30 51 O -2.598 1.0 0.0 0
M  V30 52 O -3.4641 -0.4999 0.0 0
M  V30 53 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 22 16
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27 CFG=1
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 26 30
M  V30 30 1 31 28
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34 CFG=1
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 1 42 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 1 44 47
M  V30 47 1 45 48
M  V30 48 1 45 49
M  V30 49 1 47 50
M  V30 50 2 48 51
M  V30 51 1 48 52
M  V30 52 1 49 53
M  V30 53 1 6 7
M  V30 54 2 11 14
M  V30 55 1 24 29
M  V30 56 1 37 39
M  V30 57 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejytMH@AIaeh^QU[Xt|rpICHhdlhhhdheDdhXcmEDlmBheELhjFEKNcbVWPx@JZj`j`Zb`hHZjjihPdJh}@@ !BqlC[UFCjqlCFpFCjqlCPtdnDLXBHo]?Q?HbDUHc|DqaMctwPf\A`iXb}w}G_tRpXwxy~Ox`BSX}MtHb}wxxlFGx?bOqMtDwPbKtlFGx?bOrHo_C|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM05117

>  <Molecule Name 2>
BTM05117

>  <InChI>
InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(44)20-28(45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43-44,46-48H,17-20H2,1-2H3,(H,41,49)(H,50,51)/t26-,27-,33?,34?,35?,36?,39?/m1/s1

>  <InChiKey>
ZUTLXLYYUSGCQH-OJAZZUNZSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(OC4OC(C(O)C(O)C4O)C(O)=O)=O)O)O)C(C)C)C(NC=5C=CC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C39H43FN2O11

>  <Major_Isotope_Mass>
734.285088

>  <ALogP>
2.7015

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05117

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0 CFG=1
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 C 3.4641 2.5 0.0 0
M  V30 13 N 6.9282 -0.5 0.0 0
M  V30 14 C 2.598 3.0 0.0 0
M  V30 15 C 7.0327 -1.4945 0.0 0
M  V30 16 C 7.8417 -0.0932 0.0 0
M  V30 17 O 1.732 2.5 0.0 0
M  V30 18 O 2.598 4.0 0.0 0
M  V30 19 C 6.2895 -2.1636 0.0 0
M  V30 20 C 8.0108 -1.7024 0.0 0
M  V30 21 C 8.5108 -0.8364 0.0 0
M  V30 22 C 8.0496 0.8848 0.0 0
M  V30 23 C 5.3385 -1.8546 0.0 0
M  V30 24 C 6.4974 -3.1418 0.0 0
M  V30 25 C 8.4176 -2.6159 0.0 0
M  V30 26 C 9.5054 -0.7318 0.0 0
M  V30 27 C 9.0007 1.1939 0.0 0
M  V30 28 C 7.3065 1.554 0.0 0
M  V30 29 C 4.5953 -2.5237 0.0 0
M  V30 30 C 5.7543 -3.8109 0.0 0
M  V30 31 C 7.8298 -3.4249 0.0 0
M  V30 32 C 9.4121 -2.7205 0.0 0
M  V30 33 O 9.9121 0.1816 0.0 0
M  V30 34 N 10.0931 -1.5408 0.0 0
M  V30 35 C 4.8032 -3.5019 0.0 0
M  V30 36 C 8.2365 -4.3385 0.0 0
M  V30 37 C 9.8188 -3.634 0.0 0
M  V30 38 C 11.0877 -1.4363 0.0 0
M  V30 39 F 4.0601 -4.171 0.0 0
M  V30 40 C 9.231 -4.443 0.0 0
M  V30 41 C 11.6754 -2.2453 0.0 0
M  V30 42 C 11.4944 -0.5228 0.0 0
M  V30 43 C 12.67 -2.1408 0.0 0
M  V30 44 C 12.4889 -0.4182 0.0 0
M  V30 45 C 13.0767 -1.2273 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 8 10
M  V30 10 1 9 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 2 26 33
M  V30 33 1 26 34
M  V30 34 2 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 2 43 45
M  V30 45 1 20 21
M  V30 46 1 30 35
M  V30 47 1 37 40
M  V30 48 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekPtAD@CHXDLBE@h`P@afPrRPzIJKJJJJFIJIJJGKIZEKHjyDggTuZjjjiiXJh@XB`@HABbBP@ !BeQA_JWx?bOrHoWx?b@KW_Wx@u?q~Ox`BuwtN`MBMupI~O}mTpBYTaLZ_qlAoiUKP`ME`i]mKvuS[UHBNDqaRcrpX[zURtEKP`MG[UALXKAaRcxCQ`MERcp

>  <Molecule Name>
BTM05118

>  <Molecule Name 2>
BTM05118

>  <InChI>
InChI=1S/C33H35FN2O8S/c1-21(2)31-30(33(40)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27(44-45(41,42)43)19-26(37)20-28(38)39/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,40)(H,38,39)(H,41,42,43)/t26-,27-/m1/s1

>  <InChiKey>
HUWPVLVMKKYBRH-KAYWLYCHSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)OS(O)(=O)=O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H35FN2O8S

>  <Major_Isotope_Mass>
638.209815

>  <ALogP>
4.4549

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05118

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 1.4999 0.0 0
M  V30 2 O 5.6961 0.6339 0.0 0
M  V30 3 O 4.6961 2.366 0.0 0
M  V30 4 O 4.3301 0.9999 0.0 0
M  V30 5 O 6.0621 1.9999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=1
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 O 6.0621 -2.0 0.0 0
M  V30 12 O 4.3301 -2.0 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 N 0.0 -0.5 0.0 0
M  V30 17 C -0.9135 -0.0932 0.0 0
M  V30 18 C -0.1045 -1.4945 0.0 0
M  V30 19 C -1.1214 0.8848 0.0 0
M  V30 20 C -1.5826 -0.8364 0.0 0
M  V30 21 C -1.0826 -1.7024 0.0 0
M  V30 22 C 0.6386 -2.1636 0.0 0
M  V30 23 C -0.3783 1.554 0.0 0
M  V30 24 C -2.0725 1.1939 0.0 0
M  V30 25 C -2.5771 -0.7318 0.0 0
M  V30 26 C -1.4894 -2.6159 0.0 0
M  V30 27 C 0.4307 -3.1418 0.0 0
M  V30 28 C 1.5896 -1.8546 0.0 0
M  V30 29 C -0.5862 2.5321 0.0 0
M  V30 30 C -2.2804 2.172 0.0 0
M  V30 31 C -2.9839 0.1816 0.0 0
M  V30 32 C -3.1649 -1.5408 0.0 0
M  V30 33 O -0.9016 -3.4249 0.0 0
M  V30 34 N -2.4839 -2.7205 0.0 0
M  V30 35 C -1.5372 2.8411 0.0 0
M  V30 36 C -3.9784 0.2861 0.0 0
M  V30 37 C -4.1595 -1.4363 0.0 0
M  V30 38 C -2.8906 -3.634 0.0 0
M  V30 39 F -1.7451 3.8193 0.0 0
M  V30 40 C -4.5662 -0.5228 0.0 0
M  V30 41 C -3.8851 -3.7385 0.0 0
M  V30 42 C -2.3028 -4.443 0.0 0
M  V30 43 C -4.2919 -4.6521 0.0 0
M  V30 44 C -2.7096 -5.3566 0.0 0
M  V30 45 C -3.7041 -5.4611 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 2 26 33
M  V30 33 1 26 34
M  V30 34 2 29 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 1 41 43
M  V30 43 2 42 44
M  V30 44 2 43 45
M  V30 45 1 20 21
M  V30 46 1 30 35
M  V30 47 1 37 40
M  V30 48 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekPtAD@OHXDLBEMC@P@afPrRPzIJJUJJJJIJIJJGKIZEKHjyDggTuZjijjiXJh@XB`@HABbRH@ !BWrfUDH`B_c~H_Wx?b@JH_Wx@b@I~O}_|bOq~@H`BChCPc]mTpBYTaLZ_qlAoiUKP`ME`i]mKvuS[UHBNDqaRcrpX[zURtEKP`MG[UALXKAaRcxCQ`MERcp

>  <Molecule Name>
BTM05119

>  <Molecule Name 2>
BTM05119

>  <InChI>
InChI=1S/C33H35FN2O8S/c1-21(2)31-30(33(40)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(20-28(38)39)44-45(41,42)43/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,40)(H,38,39)(H,41,42,43)/t26-,27-/m1/s1

>  <InChiKey>
ZOHGHPBWXAPWFN-KAYWLYCHSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)OS(O)(=O)=O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H35FN2O8S

>  <Major_Isotope_Mass>
638.209815

>  <ALogP>
4.4549

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05119

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.6582 3.671 0.0 0
M  V30 2 C 7.4013 3.0019 0.0 0
M  V30 3 C 7.1934 2.0237 0.0 0
M  V30 4 C 8.3524 3.3109 0.0 0
M  V30 5 C 7.9366 1.3546 0.0 0
M  V30 6 C 9.0955 2.6418 0.0 0
M  V30 7 C 8.8876 1.6636 0.0 0
M  V30 8 C 9.6308 0.9945 0.0 0
M  V30 9 N 9.5262 0.0 0.0 0
M  V30 10 C 10.6089 1.2024 0.0 0
M  V30 11 C 10.4398 -0.4067 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 11.0156 2.1159 0.0 0
M  V30 14 C 11.1089 0.3364 0.0 0
M  V30 15 C 10.6477 -1.3848 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 12.0102 2.2205 0.0 0
M  V30 18 C 10.4279 2.9249 0.0 0
M  V30 19 C 12.1034 0.2318 0.0 0
M  V30 20 C 9.9045 -2.054 0.0 0
M  V30 21 C 11.5987 -1.6939 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0 CFG=1
M  V30 23 C 12.4169 3.134 0.0 0
M  V30 24 C 10.8346 3.8385 0.0 0
M  V30 25 O 12.6912 1.0408 0.0 0
M  V30 26 N 12.5102 -0.6816 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 C 6.0621 0.0 0.0 0
M  V30 29 C 11.8291 3.943 0.0 0
M  V30 30 C 13.5047 -0.7861 0.0 0
M  V30 31 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 32 C 13.9114 -1.6997 0.0 0
M  V30 33 C 14.0925 0.0228 0.0 0
M  V30 34 O 5.1961 -1.4999 0.0 0
M  V30 35 C 4.3301 0.0 0.0 0
M  V30 36 C 14.9059 -1.8042 0.0 0
M  V30 37 C 15.087 -0.0817 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 15.4937 -0.9952 0.0 0
M  V30 40 O 3.4641 -1.5 0.0 0
M  V30 41 N 2.598 0.0 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 O 0.866 1.0 0.0 0
M  V30 45 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 22 16
M  V30 22 1 17 23
M  V30 23 2 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 22 27 CFG=1
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 26 30
M  V30 30 1 31 28
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34 CFG=1
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 2 36 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 41 42
M  V30 42 1 42 43
M  V30 43 2 43 44
M  V30 44 1 43 45
M  V30 45 1 6 7
M  V30 46 2 11 14
M  V30 47 1 24 29
M  V30 48 1 37 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekP|FH@AIaQeh^]SPICHhdlhhhdheDdhXcmEDlmBeJFEKNcbVX@JZj`j`Zb`hHZfDDJh}@@ !BqlC[UFCjqlCFpFCjqlCPtdnDLXBH_]?Q?HbDUHc|DqaMctwPf\A`iXa}w}G_tRpXwxy~Ox`BSX}MtHa}wxxlFGx?b@IMtDwPbGtlFGx?bOrH_X`B_`BH_P

>  <Molecule Name>
BTM05120

>  <Molecule Name 2>
BTM05120

>  <InChI>
InChI=1S/C35H38FN3O6/c1-22(2)33-32(35(45)38-26-11-7-4-8-12-26)31(23-9-5-3-6-10-23)34(24-13-15-25(36)16-14-24)39(33)18-17-27(40)19-28(41)20-29(42)37-21-30(43)44/h3-16,22,27-28,40-41H,17-21H2,1-2H3,(H,37,42)(H,38,45)(H,43,44)/t27-,28-/m1/s1

>  <InChiKey>
LKQMCARWLGERHA-VSGBNLITSA-N

>  <SMILES>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(=O)NCC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C35H38FN3O6

>  <Major_Isotope_Mass>
615.274464

>  <ALogP>
3.6671

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05120

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_SMILE>
C1(=C(N(C(=C1C2=CC=CC=C2)C=3C=CC(=CC3)F)CC[C@H](C[C@H](CC(O)=O)O)O)C(C)C)C(NC=4C=CC=CC4)=O

>  <Precursor_InChI>
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

>  <Precursor_InChIKey>
XUKUURHRXDUEBC-KAYWLYCHSA-N

>  <Precursor_Major_Isotope_Mass>
558.253

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 N 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 10.3923 -1.5 0.0 0
M  V30 11 C 11.2583 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 C 9.5262 -2.0 0.0 0
M  V30 16 C 11.2583 -1.9999 0.0 0
M  V30 17 O 12.1243 -0.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 9.5262 -3.0 0.0 0
M  V30 22 C 8.6602 -1.5 0.0 0
M  V30 23 C 11.2583 -2.9999 0.0 0
M  V30 24 C 12.1243 -1.4999 0.0 0
M  V30 25 C 12.9903 0.0 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 7.7942 3.0 0.0 0
M  V30 28 C 10.3923 -3.5 0.0 0
M  V30 29 C 7.7942 -2.0 0.0 0
M  V30 30 C 12.9903 -1.9999 0.0 0
M  V30 31 C 13.8564 -0.5 0.0 0
M  V30 32 C 1.732 -0.5 0.0 0
M  V30 33 O 8.6602 2.5 0.0 0
M  V30 34 O 7.7942 4.0 0.0 0
M  V30 35 C 14.7224 0.0 0.0 0
M  V30 36 N 1.732 -1.5 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 15.5884 -0.5 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 2 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 35 38
M  V30 38 2 37 39
M  V30 39 1 37 40
M  V30 40 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQRAH@FNKLZC@h`XV^P@cIDeEMDhheLhhldldiUChumUMUSAMDUQUMUL@@@ !Bu{u~@Gx?b@JHo]^}_`BHoWx?upJH@gx?b@JHo]]}u{vHoWx@bKu~Ox`B_c?W@m\Bb@JH@m]}bKwWo]^}_`A~@Hb}upKW@h`Bu{vHoWx@

>  <Molecule Name>
BTM05121

>  <Molecule Name 2>
BTM05121

>  <InChI>
InChI=1S/C27H42N4O8S/c1-4-7-13-39-17-31(25-18(5-2)9-8-10-19(25)6-3)23(33)16-40-15-21(26(36)29-14-24(34)35)30-22(32)12-11-20(28)27(37)38/h8-10,20-21H,4-7,11-17,28H2,1-3H3,(H,29,36)(H,30,32)(H,34,35)(H,37,38)

>  <InChiKey>
AHFLHYSCGLWAIA-UHFFFAOYSA-N

>  <SMILES>
N(C=1C(=CC=CC1CC)CC)(C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)COCCCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H42N4O8S

>  <Major_Isotope_Mass>
582.272335

>  <ALogP>
-2.0559

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05121

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HKPHPIREJKHECO-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C=1C(=CC=CC1CC)CC)(C(=O)CCl)COCCCC

>  <Precursor_InChI>
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

>  <Precursor_InChIKey>
HKPHPIREJKHECO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
311.1652

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=1
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0 CFG=2
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 O 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.4999 0.0 0
M  V30 17 O 7.7942 -0.7499 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 C 0.0 2.2499 0.0 0
M  V30 20 C -2.598 2.25 0.0 0
M  V30 21 C -1.299 -4.4999 0.0 0
M  V30 22 O 7.7942 2.25 0.0 0
M  V30 23 C -3.8971 -2.9999 0.0 0
M  V30 24 C 0.0 3.7499 0.0 0
M  V30 25 C -2.598 3.75 0.0 0
M  V30 26 O 0.0 -5.2499 0.0 0
M  V30 27 C -2.598 -5.2499 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 29 O 1.299 4.4999 0.0 0
M  V30 30 C -1.299 4.5 0.0 0
M  V30 31 O -3.8971 4.5 0.0 0
M  V30 32 O -5.1961 -5.2499 0.0 0
M  V30 33 O -1.299 6.0 0.0 0
M  V30 34 C -5.1961 -6.7499 0.0 0
M  V30 35 O -6.4951 -7.4999 0.0 0
M  V30 36 C -3.8971 -7.4999 0.0 0
M  V30 37 C -6.4951 -8.9999 0.0 0
M  V30 38 O -2.598 -6.75 0.0 0
M  V30 39 C -3.8971 -8.9999 0.0 0
M  V30 40 C -7.7942 -9.7499 0.0 0
M  V30 41 C -5.1961 -9.7499 0.0 0
M  V30 42 O -2.598 -9.75 0.0 0
M  V30 43 O -9.0932 -8.9999 0.0 0
M  V30 44 O -7.7942 -11.2499 0.0 0
M  V30 45 O -5.1961 -11.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 25 30
M  V30 48 1 27 28
M  V30 49 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@jicgo`TZYU]S\bbTTRTRbRbvRTrbNvbTTrbT|lbFnVvYEZ`hJhhB@`bjjjih@dBIp`@ !BupI~@M^}bOq~O}_|_`BHo]^}u{vH@m\Bb@I~O}_|upJHoWx@uwvHo]^}b@KW?M\B_c~H@hb}_`CW_]^}bOsW?Hb}BOq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM05122

>  <Molecule Name 2>
BTM05122

>  <InChI>
InChI=1S/C28H26O17/c29-12-5-10(42-28-23(38)21(36)22(37)25(45-28)26(39)40)6-17-11(12)7-18(24(43-17)8-1-13(30)19(34)14(31)2-8)44-27(41)9-3-15(32)20(35)16(33)4-9/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21?,22?,23?,24-,25?,28?/m1/s1

>  <InChiKey>
CRAMLPDVTSLLDE-AHAHMMLPSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05122

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0 CFG=1
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C -0.866 0.0 0.0 0 CFG=2
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 1.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 3.4641 2.5 0.0 0
M  V30 16 C 4.3301 1.0 0.0 0
M  V30 17 O 5.1961 -0.4999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -1.732 1.5 0.0 0
M  V30 20 C 0.0 1.4999 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 O 5.1961 1.5 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C -1.732 2.5 0.0 0
M  V30 25 C 0.0 2.5 0.0 0
M  V30 26 O 0.0 -3.4999 0.0 0
M  V30 27 C -1.732 -3.4999 0.0 0
M  V30 28 C -2.598 -2.9999 0.0 0
M  V30 29 O -2.598 3.0 0.0 0
M  V30 30 C -0.866 3.0 0.0 0
M  V30 31 O 0.866 3.0 0.0 0
M  V30 32 O -3.4641 -3.4999 0.0 0
M  V30 33 C -3.4641 2.5 0.0 0
M  V30 34 O -0.866 4.0 0.0 0
M  V30 35 O -4.3301 3.0 0.0 0
M  V30 36 C -3.4641 1.5 0.0 0
M  V30 37 C -5.1961 2.5 0.0 0
M  V30 38 O -2.598 1.0 0.0 0
M  V30 39 C -4.3301 1.0 0.0 0
M  V30 40 C -6.0621 3.0 0.0 0
M  V30 41 C -5.1961 1.5 0.0 0
M  V30 42 O -4.3301 0.0 0.0 0
M  V30 43 O -6.0621 4.0 0.0 0
M  V30 44 O -6.9282 2.5 0.0 0
M  V30 45 O -6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 25 30
M  V30 48 1 27 28
M  V30 49 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@jicgohTZYU]S\bbTTRTRbRbvRTrbJQfTTrbT|lbFnVvYEZ`hJhhB@`bjjjih@dBIp`@ !BupI~@M^}b@I~O}_|_`BHo]^}u{vH@m\Bb@I~O}_|upJHoWx@uwvHo]^}b@KW?M\B_c~H@hb}_`CW_]^}b@KW@m\BMwu~`M\BbOrw?M]}_hC~@Gx?upKW?@

>  <Molecule Name>
BTM05123

>  <Molecule Name 2>
BTM05123

>  <InChI>
InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-2-13(31)19(34)14(32)3-9)24(42-16(11)6-10)8-1-15(33)20(35)17(4-8)44-28-23(38)21(36)22(37)25(45-28)26(39)40/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21?,22?,23?,24-,25?,28?/m1/s1

>  <InChiKey>
WNLLMSQFYPFJGS-AHAHMMLPSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)OC5OC(C(O)C(O)C5O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05123

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=1
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0 CFG=2
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 O -2.598 -0.7499 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 O 5.1961 3.75 0.0 0
M  V30 16 C 6.4951 1.4999 0.0 0
M  V30 17 O 7.7942 -0.7499 0.0 0
M  V30 18 C -2.598 -2.2499 0.0 0
M  V30 19 C 0.0 2.2499 0.0 0
M  V30 20 C -2.598 2.25 0.0 0
M  V30 21 C -1.299 -4.4999 0.0 0
M  V30 22 O 7.7942 2.25 0.0 0
M  V30 23 C -3.8971 -2.9999 0.0 0
M  V30 24 C 0.0 3.7499 0.0 0
M  V30 25 C -2.598 3.75 0.0 0
M  V30 26 O 0.0 -5.2499 0.0 0
M  V30 27 C -2.598 -5.2499 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 29 O 1.299 4.4999 0.0 0
M  V30 30 C -1.299 4.5 0.0 0
M  V30 31 O -3.8971 4.5 0.0 0
M  V30 32 O -5.1961 -5.2499 0.0 0
M  V30 33 O -1.299 6.0 0.0 0
M  V30 34 C -2.598 6.75 0.0 0
M  V30 35 O -3.8971 6.0 0.0 0
M  V30 36 C -2.598 8.25 0.0 0
M  V30 37 C -5.1961 6.75 0.0 0
M  V30 38 O -1.299 9.0 0.0 0
M  V30 39 C -3.8971 9.0 0.0 0
M  V30 40 C -6.4951 6.0 0.0 0
M  V30 41 C -5.1961 8.25 0.0 0
M  V30 42 O -3.8971 10.5 0.0 0
M  V30 43 O -6.4951 4.5 0.0 0
M  V30 44 O -7.7942 6.75 0.0 0
M  V30 45 O -6.4951 9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 25 30
M  V30 48 1 27 28
M  V30 49 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@jicgo`TZYU]S\bbTTRTRbRbvRTrbNJbTTrbT|lbFnVvYEZ`hJhhB@`bjjjih@dBIp`@ !Br@I~PLb}epI~W|`B_dBWo\b}rKvW@l`BepI~W|`Br@JWoWy@rKvWo\b}epKH@l`B_e~W@i^}_dCHo\b}epKH@gy@U?ph@gy@RCw~@E\BJ@KH@i^}_dC~P@

>  <Molecule Name>
BTM05124

>  <Molecule Name 2>
BTM05124

>  <InChI>
InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(43-27(41)9-3-13(31)19(35)14(32)4-9)23(42-17(11)6-10)8-1-15(33)24(16(34)2-8)44-28-22(38)20(36)21(37)25(45-28)26(39)40/h1-6,18,20-23,25,28-38H,7H2,(H,39,40)/t18-,20?,21?,22?,23-,25?,28?/m1/s1

>  <InChiKey>
DBWSOVOTCKCPCB-VQCUINMWSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)OC5OC(C(O)C(O)C5O)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05124

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.866 0.9999 0.0 0 CFG=1
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.0 1.4999 0.0 0 CFG=2
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 O 0.0 2.4999 0.0 0
M  V30 13 C -0.866 0.9999 0.0 0
M  V30 14 C 1.732 2.5 0.0 0
M  V30 15 O 3.4641 -3.4999 0.0 0
M  V30 16 C 1.732 -3.5 0.0 0
M  V30 17 O 0.0 -3.5 0.0 0
M  V30 18 C 0.866 2.9999 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C -1.732 1.4999 0.0 0
M  V30 21 C 2.598 3.0 0.0 0
M  V30 22 C 3.4641 -4.4999 0.0 0
M  V30 23 O 1.732 -4.5 0.0 0
M  V30 24 C 0.866 3.9999 0.0 0
M  V30 25 C -1.732 -0.5 0.0 0
M  V30 26 C -2.598 0.9999 0.0 0
M  V30 27 O 3.4641 2.5 0.0 0
M  V30 28 C 2.598 4.0 0.0 0
M  V30 29 O 2.598 -5.0 0.0 0
M  V30 30 C 4.3301 -4.9999 0.0 0
M  V30 31 C 1.732 4.5 0.0 0
M  V30 32 O -1.732 -1.5 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 O -3.4641 1.4999 0.0 0
M  V30 35 C 2.598 -6.0 0.0 0
M  V30 36 O 5.1961 -4.4999 0.0 0
M  V30 37 C 4.3301 -5.9999 0.0 0
M  V30 38 O 1.732 5.5 0.0 0
M  V30 39 O -3.4641 -0.5 0.0 0
M  V30 40 C 1.732 -6.5 0.0 0
M  V30 41 C 3.4641 -6.5 0.0 0
M  V30 42 O 5.1961 -6.4999 0.0 0
M  V30 43 O 0.866 -6.0 0.0 0
M  V30 44 O 1.732 -7.5 0.0 0
M  V30 45 O 3.4641 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 22 30
M  V30 30 2 24 31
M  V30 31 1 25 32
M  V30 32 2 25 33
M  V30 33 1 26 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 30 37
M  V30 37 1 31 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 26 33
M  V30 48 1 28 31
M  V30 49 1 37 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@fecoh\ZVYU]S\bbTTRTRbRbRrRbfTQTVtqbT|lbfAv^IEZ`hJhhB`Hhbjjih@dBIp`@ !BupI~@M^}b@I~O}_|_`BHo]^}u{vH@m\BbOq~O}_|upJHoWx@uwvHo]^}u{vH@m_|upI~Ox`BM?q~wxb}_`CW_]^}u{vH_[]}b@KW@m_|_m?~Owx@u{wWoP

>  <Molecule Name>
BTM05125

>  <Molecule Name 2>
BTM05125

>  <InChI>
InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(24(42-16(11)6-10)8-1-13(31)19(34)14(32)2-8)43-27(41)9-3-15(33)20(35)17(4-9)44-28-23(38)21(36)22(37)25(45-28)26(39)40/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21?,22?,23?,24-,25?,28?/m1/s1

>  <InChiKey>
DFFFFYJUUQRGIY-AHAHMMLPSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)OC4OC(C(O)C(O)C4O)C(O)=O)C=5C=C(C(=C(C5)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05125

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 1.299 1.5 0.0 0 CFG=1
M  V30 6 C 1.299 -3.0 0.0 0
M  V30 7 C 3.8971 -3.0 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0 CFG=2
M  V30 9 C 2.598 2.25 0.0 0
M  V30 10 C 1.299 -4.5 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 O 0.0 3.75 0.0 0
M  V30 13 C -1.299 1.4999 0.0 0
M  V30 14 C 2.598 3.75 0.0 0
M  V30 15 O 0.0 -5.25 0.0 0
M  V30 16 C 2.598 -5.25 0.0 0
M  V30 17 O 5.1961 -5.25 0.0 0
M  V30 18 C 1.299 4.5 0.0 0
M  V30 19 C -1.299 0.0 0.0 0
M  V30 20 C -2.598 2.2499 0.0 0
M  V30 21 C 3.8971 4.5 0.0 0
M  V30 22 O 2.598 -6.75 0.0 0
M  V30 23 C 1.299 6.0 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0
M  V30 25 C -3.8971 1.4999 0.0 0
M  V30 26 O 5.1961 3.75 0.0 0
M  V30 27 C 3.8971 6.0 0.0 0
M  V30 28 C 3.8971 -7.5 0.0 0
M  V30 29 C 2.598 6.75 0.0 0
M  V30 30 O -2.598 -2.25 0.0 0
M  V30 31 C -3.8971 0.0 0.0 0
M  V30 32 O -5.1961 2.2499 0.0 0
M  V30 33 O 5.1961 -6.7499 0.0 0
M  V30 34 C 3.8971 -9.0 0.0 0
M  V30 35 O 2.598 8.25 0.0 0
M  V30 36 O -5.1961 -0.75 0.0 0
M  V30 37 C 6.4951 -7.4999 0.0 0
M  V30 38 O 2.598 -9.75 0.0 0
M  V30 39 C 5.1961 -9.75 0.0 0
M  V30 40 C 7.7942 -6.7499 0.0 0
M  V30 41 C 6.4951 -8.9999 0.0 0
M  V30 42 O 5.1961 -11.25 0.0 0
M  V30 43 O 7.7942 -5.2499 0.0 0
M  V30 44 O 9.0932 -7.4999 0.0 0
M  V30 45 O 7.7942 -9.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 24 30
M  V30 30 2 24 31
M  V30 31 1 25 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 25 31
M  V30 48 1 27 29
M  V30 49 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@jiko`T\ZYU]S\bbTTRTRbRbvRTRTQbvTLrbT|lbF^VNYEZ`hJhhB@bHjjjih@dBIp`@ !BUpI~PE^}R@I~wu\B_dAHoU^}U{uH@e\BR@I~Wu\BUpIHoWz@U{uHoU^}R@IW@e\B_e}H@e\BRKu~PE^}U{u~@I\}R@IW@e\B_e?W?Gy@esuWOTbBepJW@`

>  <Molecule Name>
BTM05126

>  <Molecule Name 2>
BTM05126

>  <InChI>
InChI=1S/C28H26O17/c29-10-5-12(30)11-7-18(23(42-17(11)6-10)8-1-13(31)19(35)14(32)2-8)43-27(41)9-3-15(33)24(16(34)4-9)44-28-22(38)20(36)21(37)25(45-28)26(39)40/h1-6,18,20-23,25,28-38H,7H2,(H,39,40)/t18-,20?,21?,22?,23-,25?,28?/m1/s1

>  <InChiKey>
HDMYEWZELMJYIX-VQCUINMWSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)OC4OC(C(O)C(O)C4O)C(O)=O)O)C=5C=C(C(=C(C5)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05126

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0 CFG=1
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0 CFG=2
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 1.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 O 3.4641 2.5 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 O 5.1961 -0.4999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C 0.0 1.4999 0.0 0
M  V30 20 C -1.732 1.5 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 O 5.1961 1.5 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C 0.0 2.4999 0.0 0
M  V30 25 C -1.732 2.5 0.0 0
M  V30 26 O 0.0 -3.4999 0.0 0
M  V30 27 C -1.732 -3.4999 0.0 0
M  V30 28 C -2.598 -2.9999 0.0 0
M  V30 29 O 0.866 2.9999 0.0 0
M  V30 30 C -0.866 3.0 0.0 0
M  V30 31 O -2.598 3.0 0.0 0
M  V30 32 C 0.0 -4.4999 0.0 0
M  V30 33 O -3.4641 -3.4999 0.0 0
M  V30 34 O -0.866 4.0 0.0 0
M  V30 35 O 0.866 -4.9999 0.0 0
M  V30 36 C -0.866 -4.9999 0.0 0
M  V30 37 C 0.866 -5.9999 0.0 0
M  V30 38 O -1.732 -4.4999 0.0 0
M  V30 39 C -0.866 -5.9999 0.0 0
M  V30 40 C 1.732 -6.5 0.0 0
M  V30 41 C 0.0 -6.4999 0.0 0
M  V30 42 O -1.732 -6.4999 0.0 0
M  V30 43 O 2.598 -6.0 0.0 0
M  V30 44 O 1.732 -7.5 0.0 0
M  V30 45 O 0.0 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 11 16
M  V30 46 2 14 18
M  V30 47 1 25 30
M  V30 48 1 27 28
M  V30 49 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXpH`@@DMG@jicg`XTZYU]S\bbTTRTRbRbvRTrbVvaTTrbT|lbFnVvYEZ`hJhhB@`bjjjih@dBIp`@ !BupI~@M^}bOq~O}_|_`BHo]^}u{vH@m\Bb@I~O}_|upJHoWx@uwvHo]^}b@KW?M\B_c~H@hb}_`CW_]^}bKvH?M_|BOq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM05127

>  <Molecule Name 2>
BTM05127

>  <InChI>
InChI=1S/C28H26O17/c29-10-5-16-11(17(6-10)44-28-23(38)21(36)22(37)25(45-28)26(39)40)7-18(24(42-16)8-1-12(30)19(34)13(31)2-8)43-27(41)9-3-14(32)20(35)15(33)4-9/h1-6,18,21-25,28-38H,7H2,(H,39,40)/t18-,21?,22?,23?,24-,25?,28?/m1/s1

>  <InChiKey>
DQFQEVXRTOOXQX-AHAHMMLPSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)OC3OC(C(O)C(O)C3O)C(O)=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)C=5C=C(C(=C(C5)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H26O17

>  <Major_Isotope_Mass>
634.116999

>  <ALogP>
0.9697

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05127

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -5.0 0.0 0
M  V30 2 O 2.098 -4.1339 0.0 0
M  V30 3 O 3.098 -5.866 0.0 0
M  V30 4 O 3.4641 -4.4999 0.0 0
M  V30 5 O 1.732 -5.5 0.0 0
M  V30 6 C 3.4641 -3.5 0.0 0
M  V30 7 C 4.3301 -3.0 0.0 0
M  V30 8 C 2.598 -2.9999 0.0 0
M  V30 9 O 5.1961 -3.5 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 O 1.732 -3.4999 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 15 O 4.3301 0.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0 CFG=2
M  V30 17 C 4.3301 1.0 0.0 0
M  V30 18 O 1.732 -0.5 0.0 0
M  V30 19 C 2.598 1.0 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 5.1961 1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 3.4641 2.5 0.0 0
M  V30 24 C 5.1961 2.4999 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 O 2.598 3.0 0.0 0
M  V30 28 C 4.3301 2.9999 0.0 0
M  V30 29 O 6.0621 2.9999 0.0 0
M  V30 30 C -0.866 0.0 0.0 0
M  V30 31 C 0.0 -1.4999 0.0 0
M  V30 32 C -1.732 -0.4999 0.0 0
M  V30 33 C -0.866 -1.9999 0.0 0
M  V30 34 O -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 O -0.866 -2.9999 0.0 0
M  V30 37 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 14 13 CFG=3
M  V30 14 1 14 15
M  V30 15 1 16 14
M  V30 16 1 15 17
M  V30 17 1 16 18 CFG=3
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 32 34
M  V30 34 2 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 12 13
M  V30 38 1 19 20
M  V30 39 1 24 28
M  V30 40 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 14 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPGH@HDLBAEGHaech\RP@cIIChhibheEEdhhmJeEmCDlnm`TUjBHJj``ZH@bbABr^H@ !BraA@JWx?u?rHoXc|_c}~@Hb}u{vHoWx?bKvH@gx?bKwWoXb}_c~H@gx?bKvHoXb}u{u~Ox`Bb@I~O}_|u{wWoWx?u?sW@m^}

>  <Molecule Name>
BTM05128

>  <Molecule Name 2>
BTM05128

>  <InChI>
InChI=1S/C22H18O14S/c23-10-5-12(24)11-7-18(35-22(30)9-3-13(25)19(29)14(26)4-9)20(34-17(11)6-10)8-1-15(27)21(16(28)2-8)36-37(31,32)33/h1-6,18,20,23-29H,7H2,(H,31,32,33)/t18-,20-/m1/s1

>  <InChiKey>
JSIAMLSSHVWUIZ-UYAOXDASSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)OS(O)(=O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18O14S

>  <Major_Isotope_Mass>
538.041726

>  <ALogP>
2.3791

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05128

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 O 5.1961 -0.4999 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0 CFG=1
M  V30 18 C -0.866 0.0 0.0 0 CFG=2
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 O -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 1.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C 0.0 1.4999 0.0 0
M  V30 25 C -1.732 1.5 0.0 0
M  V30 26 C -0.866 -2.9999 0.0 0
M  V30 27 C -2.598 -1.9999 0.0 0
M  V30 28 C 0.0 2.4999 0.0 0
M  V30 29 C -1.732 2.5 0.0 0
M  V30 30 O 0.0 -3.4999 0.0 0
M  V30 31 C -1.732 -3.4999 0.0 0
M  V30 32 C -2.598 -2.9999 0.0 0
M  V30 33 O 0.866 2.9999 0.0 0
M  V30 34 C -0.866 3.0 0.0 0
M  V30 35 O -2.598 3.0 0.0 0
M  V30 36 O -3.4641 -3.4999 0.0 0
M  V30 37 O -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 17 16 CFG=3
M  V30 17 1 18 17
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 2 26 31
M  V30 31 2 27 32
M  V30 32 1 28 33
M  V30 33 2 28 34
M  V30 34 1 29 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 12 13
M  V30 38 2 22 23
M  V30 39 1 29 34
M  V30 40 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPGH@HDLBAEGOLk`T\RP@cIIChhibieEDeDdeDhcmCJfchWoejBHIjjh@BBJ`A@JQH@ !BmGcs^Hb}u{vH@ha}_`A~Ox`Bu?rH?Gx@b@JHoWx@bOq~@Hb}bOsW?Hc|bKu~@M]}bKvH?M\Bu?q~Oxc|bKu~@M]}u{vH?M\B

>  <Molecule Name>
BTM05129

>  <Molecule Name 2>
BTM05129

>  <InChI>
InChI=1S/C22H18O14S/c23-10-5-12(24)11-7-18(20(34-17(11)6-10)8-1-13(25)19(29)14(26)2-8)35-22(30)9-3-15(27)21(16(28)4-9)36-37(31,32)33/h1-6,18,20,23-29H,7H2,(H,31,32,33)/t18-,20-/m1/s1

>  <InChiKey>
LXQMSJHFJDIKAS-UYAOXDASSA-N

>  <SMILES>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)OS(O)(=O)=O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18O14S

>  <Major_Isotope_Mass>
538.041726

>  <ALogP>
2.3791

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05129

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_SMILE>
C=1(C=C2O[C@@H]([C@@H](CC2=C(C1)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C=4C=C(C(=C(C4)O)O)O)O

>  <Precursor_InChI>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1

>  <Precursor_InChIKey>
WMBWREPUVVBILR-WIYYLYMNSA-N

>  <Precursor_Major_Isotope_Mass>
458.0849

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.2499 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 Cl 12.9903 3.7499 0.0 0
M  V30 8 C 10.3923 3.7499 0.0 0
M  V30 9 Cl 7.7942 6.75 0.0 0
M  V30 10 C 9.0932 4.5 0.0 0
M  V30 11 S 10.3923 2.2499 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopr`KQVEHygnBHIDLbAQB`cHhhiibeDhildhiYrTDQEUSMUMS@@@ !Bu{u~O}\BbKwW_Wx@uwu~O}\BupKWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM05130

>  <Molecule Name 2>
BTM05130

>  <InChI>
InChI=1S/C16H17Cl4N3O6S/c17-6-3-9(13(19)14(20)12(6)18)30-5-8(15(27)22-4-11(25)26)23-10(24)2-1-7(21)16(28)29/h3,7-8H,1-2,4-5,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
MOAKQAHPKFGDMP-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O6S

>  <Major_Isotope_Mass>
518.959217

>  <ALogP>
1.6704

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05130

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <Precursor_InChIKey>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.852

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9903 3.7499 0.0 0
M  V30 2 C 11.6913 4.4999 0.0 0
M  V30 3 C 11.6913 5.9999 0.0 0
M  V30 4 C 10.3923 3.7499 0.0 0
M  V30 5 Cl 12.9903 6.7499 0.0 0
M  V30 6 C 10.3923 6.75 0.0 0
M  V30 7 S 10.3923 2.2499 0.0 0
M  V30 8 C 9.0932 4.4999 0.0 0
M  V30 9 Cl 10.3923 8.25 0.0 0
M  V30 10 C 9.0932 6.0 0.0 0
M  V30 11 C 9.0932 1.4999 0.0 0
M  V30 12 Cl 7.7942 3.75 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopr`KQVEHygnBHIDLBAQFhcHhhihd]DhildhiYrTDQEUSMUMS@@@ !B_`CW?H`Bu{u~@Hb}_`CW@h`Bb@JH@hb}b@I~Oxb}u{vHoWx?b@I~Oxb}bKvH@h`B_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM05131

>  <Molecule Name 2>
BTM05131

>  <InChI>
InChI=1S/C16H17Cl4N3O6S/c17-6-3-7(18)14(13(20)12(6)19)30-5-9(15(27)22-4-11(25)26)23-10(24)2-1-8(21)16(28)29/h3,8-9H,1-2,4-5,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
NSJZCPCJVJXUHO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O6S

>  <Major_Isotope_Mass>
518.959217

>  <ALogP>
1.6704

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05131

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <Precursor_InChIKey>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.852

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.2499 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 Cl 7.7942 6.75 0.0 0
M  V30 8 C 10.3923 6.7499 0.0 0
M  V30 9 C 9.0932 1.4999 0.0 0
M  V30 10 Cl 12.9903 3.7499 0.0 0
M  V30 11 C 11.6913 5.9999 0.0 0
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 Cl 12.9903 6.7499 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 O 6.4951 1.5 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 12.9903 -0.75 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 14.2894 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 O 15.5884 -0.75 0.0 0
M  V30 26 O 14.2894 1.5 0.0 0
M  V30 27 N 2.598 -2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgopr`KQVEHygnBHHDLbIQAhcHhhheCeLhildhiYqTDQQUSMUMS@@@ !B_c?WoXb}u?q~Oxc|_c?Wo]]}bKwW?Gx?u{u~@M_|b@KW?Gx@u{u~@M_|u?sWo]^}_`A~O}_|_`CWoP

>  <Molecule Name>
BTM05132

>  <Molecule Name 2>
BTM05132

>  <InChI>
InChI=1S/C16H17Cl4N3O6S/c17-6-3-7(18)13(20)14(12(6)19)30-5-9(15(27)22-4-11(25)26)23-10(24)2-1-8(21)16(28)29/h3,8-9H,1-2,4-5,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)

>  <InChiKey>
VOKNWRSLGDLCKF-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(C(=C(C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H17Cl4N3O6S

>  <Major_Isotope_Mass>
518.959217

>  <ALogP>
1.6704

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05132

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <Precursor_InChIKey>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.852

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.75 0.0 0
M  V30 2 C 9.0932 5.9999 0.0 0
M  V30 3 C 9.0932 4.5 0.0 0
M  V30 4 C 10.3923 6.75 0.0 0
M  V30 5 Cl 7.7942 3.75 0.0 0
M  V30 6 C 10.3923 3.7499 0.0 0
M  V30 7 Cl 10.3923 8.25 0.0 0
M  V30 8 C 11.6913 5.9999 0.0 0
M  V30 9 S 10.3923 2.2499 0.0 0
M  V30 10 C 11.6913 4.4999 0.0 0
M  V30 11 Cl 12.9903 6.75 0.0 0
M  V30 12 C 9.0932 1.4999 0.0 0
M  V30 13 Cl 12.9903 3.7499 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 10.3923 -2.25 0.0 0
M  V30 19 N 11.6913 0.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 14.2894 0.0 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 15.5884 -0.75 0.0 0
M  V30 27 O 14.2894 1.5 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fopq`GIwGLuw^BHIDLbAABh`tQdTTTtrVtRbfrRbegISUUUUSMUMSH@@ !B_`CW@h`Buwu~@Ha}_`CW?H`BbOsWoWx@u?sWoWx@u?rH@m_|_`CWoWx@u?sW?M^}u{u~@Gx?u?q~@M^}

>  <Molecule Name>
BTM05133

>  <Molecule Name 2>
BTM05133

>  <InChI>
InChI=1S/C16H18Cl5N3O6S/c17-9-10(18)12(20)14(13(21)11(9)19)31-4-6(15(28)23-3-8(26)27)24-7(25)2-1-5(22)16(29)30/h5-6,9,14H,1-4,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)

>  <InChiKey>
CFPWGZBKNQZCHT-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C(C(=C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18Cl5N3O6S

>  <Major_Isotope_Mass>
554.935895

>  <ALogP>
0.3878

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05133

>  <Aromatic OH-glucuronidation>
GSH-conjugation of benzene substituted with an electron donating group

>  <Reaction>
BTMR0236

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(C(=C(C1)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <Precursor_InChIKey>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.852

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 O -6.0621 -1.9999 0.0 0
M  V30 21 C -6.0621 -2.9999 0.0 0
M  V30 22 C -6.9282 -3.4999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.9282 -4.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -6.0621 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegap@I@PSfkYR[efu{WVUDjJQsZjjj`@h@H@@@ !Bu{wW@gx?bGwWoWx?upI~Oxb}u{wWoX`B_c~HoWx@bOrH?Gx@b@JHoXc|_c~HoXb}_c|

>  <Molecule Name>
BTM05134

>  <Molecule Name 2>
BTM05134

>  <InChI>
InChI=1S/C18H19NO7/c20-13-14(21)16(18(23)24)26-17(15(13)22)19-10-6-8-12(9-7-10)25-11-4-2-1-3-5-11/h1-9,13-17,19-22H,(H,23,24)

>  <InChiKey>
MBVDGARYHSFQLG-UHFFFAOYSA-N

>  <SMILES>
C1(OC2=CC=CC=C2)=CC=C(NC3OC(C(O)C(O)C3O)C(O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19NO7

>  <Major_Isotope_Mass>
361.116152

>  <ALogP>
1.5279

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05134

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOYZXEVUWXQVNV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(OC2=CC=CC=C2)=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2

>  <Precursor_InChIKey>
WOYZXEVUWXQVNV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.084

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -3.8971 -2.9999 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 C -5.1961 -5.2499 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C -5.1961 -6.7499 0.0 0
M  V30 16 C -2.598 -6.7499 0.0 0
M  V30 17 C -3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 9 10
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi``@D@TdsrnljJW`mP@T@@@@@ !B_`CW@h`Bu{wW?Gx?uwwW_Wx?u{wW@m^}_`CW?M_|_`@

>  <Molecule Name>
BTM05135

>  <Molecule Name 2>
BTM05135

>  <InChI>
InChI=1S/C14H13NO2/c1-11(16)15-12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)

>  <InChiKey>
JIHOMPVYRSEHKW-UHFFFAOYSA-N

>  <SMILES>
C1(OC2=CC=CC=C2)=CC=C(NC(=O)C)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13NO2

>  <Major_Isotope_Mass>
227.094629

>  <ALogP>
2.9964

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05135

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WOYZXEVUWXQVNV-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(OC2=CC=CC=C2)=CC=C(N)C=C1

>  <Precursor_InChI>
InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2

>  <Precursor_InChIKey>
WOYZXEVUWXQVNV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
185.084

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 14.2894 1.5 0.0 0
M  V30 2 C 12.9903 2.25 0.0 0
M  V30 3 O 12.9903 3.75 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 O 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.7499 0.0 0
M  V30 9 C 10.3923 -0.7499 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 10.3923 -2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 O 7.7942 -0.7499 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 O 2.598 -0.75 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 9 11
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@H@@HIrVkYR[efu{WTRhiZjjj`@j`@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@U?qW?Gx@U?sWOU_|

>  <Molecule Name>
BTM05136

>  <Molecule Name 2>
BTM05136

>  <InChI>
InChI=1S/C14H18O8/c1-2-20-7-3-5-8(6-4-7)21-14-11(17)9(15)10(16)12(22-14)13(18)19/h3-6,9-12,14-17H,2H2,1H3,(H,18,19)

>  <InChiKey>
PHYRKQMERRGUEK-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C(C=C1)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H18O8

>  <Major_Isotope_Mass>
314.100168

>  <ALogP>
0.1218

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05136

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKVFCSWBKOVHAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)OCC

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
LKVFCSWBKOVHAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.9999 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 1.732 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg\J`HSBt@cIIChdleJkT@EP@@ !Bu@^KA{]||GrwoWy?m{rwo[^}m{rwo[]|m{t

>  <Molecule Name>
BTM05137

>  <Molecule Name 2>
BTM05137

>  <InChI>
InChI=1S/C8H10O5S/c1-2-12-7-3-5-8(6-4-7)13-14(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

>  <InChiKey>
HVOSCIXHRMCAHU-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=CC=C(C=C1)OCC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H10O5S

>  <Major_Isotope_Mass>
218.024894

>  <ALogP>
1.5312

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05137

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LKVFCSWBKOVHAH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)OCC

>  <Precursor_InChI>
InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3

>  <Precursor_InChIKey>
LKVFCSWBKOVHAH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
138.068

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 22.0836 0.0 0.0 0
M  V30 2 O 22.8336 1.299 0.0 0
M  V30 3 O 21.3336 1.299 0.0 0
M  V30 4 N 23.3827 -0.75 0.0 0
M  V30 5 C 20.7846 -0.75 0.0 0
M  V30 6 C 24.6817 0.0 0.0 0
M  V30 7 C 23.3827 -2.25 0.0 0
M  V30 8 C 19.4855 0.0 0.0 0
M  V30 9 N 18.1865 -0.75 0.0 0
M  V30 10 C 16.8875 0.0 0.0 0
M  V30 11 O 16.8875 1.5 0.0 0
M  V30 12 N 15.5884 -0.75 0.0 0
M  V30 13 N 15.5884 -2.25 0.0 0
M  V30 14 C 14.2894 0.0 0.0 0
M  V30 15 O 16.8875 -3.0 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 S 11.6913 0.0 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 N 7.7942 -0.75 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 6.4951 0.0 0.0 0
M  V30 23 O 7.7942 2.25 0.0 0
M  V30 24 N 10.3923 2.25 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 10.3923 3.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 11.6913 4.5 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 12.9903 3.75 0.0 0
M  V30 32 O 11.6913 6.0 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb\^ED@LAMCLn`XDEGFagod\P@`HHrRPqEJZIYIQJJ[IJJVKUUMSUULuTuL@@@ !B|wbt^Ha}uwvH@gx?upKW_]\B_`CW_Wx?upJH_]]}upKW_]\Buwu~@M\BupJH@gx@uwvH_]\Bb@KW_Wx@bGu~O}\B_`CW_P

>  <Molecule Name>
BTM05138

>  <Molecule Name 2>
BTM05138

>  <InChI>
InChI=1S/C17H31N7O10S2/c1-23(2)36(33,34)8-5-19-17(31)24(22-32)6-7-35-10-12(15(28)20-9-14(26)27)21-13(25)4-3-11(18)16(29)30/h11-12H,3-10,18H2,1-2H3,(H,19,31)(H,20,28)(H,21,25)(H,26,27)(H,29,30)

>  <InChiKey>
FPOLZARDZOYAPI-UHFFFAOYSA-N

>  <SMILES>
C(CN(N=O)C(=O)NCCS(=O)(=O)N(C)C)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31N7O10S2

>  <Major_Isotope_Mass>
557.157382

>  <ALogP>
-3.5818

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05138

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RCLLNBVPCJDIPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCN(N=O)C(=O)NCCS(=O)(=O)N(C)C

>  <Precursor_InChI>
InChI=1S/C7H15ClN4O4S/c1-11(2)17(15,16)6-4-9-7(13)12(10-14)5-3-8/h3-6H2,1-2H3,(H,9,13)

>  <Precursor_InChIKey>
RCLLNBVPCJDIPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0502

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.9999 0.0 0
M  V30 2 C 2.598 2.9999 0.0 0
M  V30 3 O 3.4641 2.4999 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 O 1.732 1.4999 0.0 0
M  V30 6 C 0.866 2.9999 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 O 0.866 4.0 0.0 0
M  V30 9 C 0.0 2.4999 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 O -0.866 2.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 N -0.9135 -0.0932 0.0 0
M  V30 16 N -0.1045 -1.4945 0.0 0
M  V30 17 C -1.5826 -0.8364 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0
M  V30 19 C 0.6386 -2.1636 0.0 0
M  V30 20 C -2.5826 -0.8364 0.0 0
M  V30 21 C -1.5826 -2.5684 0.0 0
M  V30 22 N -3.0826 0.0296 0.0 0
M  V30 23 C -3.0826 -1.7024 0.0 0
M  V30 24 C -2.5826 -2.5684 0.0 0
M  V30 25 C -4.0826 0.0296 0.0 0
M  V30 26 N -4.0826 -1.7024 0.0 0
M  V30 27 C -4.5826 -0.8364 0.0 0
M  V30 28 C -4.5826 0.8956 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 9 11
M  V30 29 2 17 18
M  V30 30 1 23 24
M  V30 31 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fchp@IN}VXDDyjrS\lvo[KroBTFK^sVuUUUMT@@E@@@@ !B@G{|bOsW_]\@_osW?Hc|uwwW@Gx@_osW?M^@LTvOIi~DRy|YbKu~Ox`B_c~HoXb}bKu~Oxc|

>  <Molecule Name>
BTM05139

>  <Molecule Name 2>
BTM05139

>  <InChI>
InChI=1S/C17H19N5O6/c1-6-5-18-7-3-4-8-10(9(7)19-6)20-17(22(8)2)21-15-13(25)11(23)12(24)14(28-15)16(26)27/h3-5,11-15,23-25H,1-2H3,(H,20,21)(H,26,27)

>  <InChiKey>
JIDYKGIHUWINNG-UHFFFAOYSA-N

>  <SMILES>
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H19N5O6

>  <Major_Isotope_Mass>
389.133533

>  <ALogP>
-0.0572

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05139

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DVCCCQNKIYNAKB-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N

>  <Precursor_InChI>
InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)

>  <Precursor_InChIKey>
DVCCCQNKIYNAKB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.1014

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0 CFG=2
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0 CFG=1
M  V30 16 C -2.598 2.25 0.0 0 CFG=1
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -5.1961 3.75 0.0 0 CFG=1
M  V30 19 O -2.598 3.75 0.0 0
M  V30 20 C -1.299 1.5 0.0 0
M  V30 21 O -6.4951 4.5 0.0 0
M  V30 22 C -3.8971 4.5 0.0 0
M  V30 23 O -3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=1
M  V30 21 1 18 22
M  V30 22 1 22 23
M  V30 23 1 9 11
M  V30 24 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAh@@HIrVkARUnQSQJJYKSQSRbTfkUUUUUUUQCIt}Hp@ !BBCvH_Kx?u{vHOWy?bKr~os^}bCtHOS\Boc|w_Wx@_c~woC]|BGpwoWx@uwp

>  <Molecule Name>
BTM05140

>  <Molecule Name 2>
BTM05140

>  <InChI>
InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3?,4?,5-,6+,7?,8-,9?,11?,12?/m0/s1

>  <InChiKey>
AVNZRZCQPHKKAQ-QNJAVOGWSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)OC2OC(C(O)=O)C(C(C2O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.6581

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05140

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1

>  <Precursor_InChIKey>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0 CFG=1
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0 CFG=1
M  V30 16 C -2.598 2.25 0.0 0 CFG=1
M  V30 17 O -6.4951 1.5 0.0 0
M  V30 18 C -5.1961 3.75 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 3.75 0.0 0 CFG=1
M  V30 21 O -3.8971 4.5 0.0 0
M  V30 22 O -6.4951 4.5 0.0 0
M  V30 23 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 9 11
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAh@@HIrVkARVjS\lvo\wXeYJuUUUUUUTPt]OSL@@ !B?`CW?Hc|BKw~`@c|MpJH_Hb}?hC~@Gx?bOsp_]]}bOq~w}\B_m~w_Xa}uwt

>  <Molecule Name>
BTM05141

>  <Molecule Name 2>
BTM05141

>  <InChI>
InChI=1S/C12H20O11/c1-2-3(13)8(7(17)11(20)21-2)22-12-6(16)4(14)5(15)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4?,5?,6?,7+,8+,9?,11?,12?/m0/s1

>  <InChiKey>
XEVRSSSSFUIMFQ-WYXDNALUSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)O)OC2OC(C(O)=O)C(C(C2O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.6581

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05141

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1

>  <Precursor_InChIKey>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0 CFG=1
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 2.25 0.0 0
M  V30 16 C -2.598 2.25 0.0 0 CFG=2
M  V30 17 O -5.1961 3.75 0.0 0
M  V30 18 O -6.4951 1.5 0.0 0
M  V30 19 O -1.299 1.5 0.0 0
M  V30 20 C -2.598 3.75 0.0 0 CFG=2
M  V30 21 C -3.8971 4.5 0.0 0 CFG=2
M  V30 22 O -1.299 4.5 0.0 0
M  V30 23 C -3.8971 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 20 22 CFG=3
M  V30 22 1 21 23 CFG=1
M  V30 23 1 9 11
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncAh@@HIrVkAbfnQSQJJYKSQQEBUdkUUUUUUUQCSrrbh@ !Boe}HOY^}UpJ~W}^}RCvW_U\Boe~~Wwy@e{wH@m_|?`AHOU^}ohAW?E_|_d@

>  <Molecule Name>
BTM05142

>  <Molecule Name 2>
BTM05142

>  <InChI>
InChI=1S/C12H20O11/c1-2-3(13)5(15)9(11(20)21-2)23-12-7(17)4(14)6(16)8(22-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4?,5+,6?,7?,8?,9+,11?,12?/m0/s1

>  <InChiKey>
SILSJWQOMSRYIY-DVOPHPQOSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)OC2OC(C(O)=O)C(C(C2O)O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O11

>  <Major_Isotope_Mass>
340.100561

>  <ALogP>
-3.6581

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05142

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@H](C(O1)O)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1

>  <Precursor_InChIKey>
SHZGCJCMOBCMKK-JFNONXLTSA-N

>  <Precursor_Major_Isotope_Mass>
164.0684

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 9 11
M  V30 26 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fik@h@@HIrVkAZOHiheELeihdbiaJRUjjjjBBJj@@@ !B_`CW?Hc|bGu~`O@Bu?rH?Ha}_hA~@Gx?bOrH_]^}bOq~Owx?bGwWoWx?u{vH_Wx?

>  <Molecule Name>
BTM05143

>  <Molecule Name 2>
BTM05143

>  <InChI>
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)

>  <InChiKey>
VMWCOZPKGQMCRO-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1OC2OC(C(O)C(O)C2O)C(O)=O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20O10

>  <Major_Isotope_Mass>
360.105647

>  <ALogP>
-1.2438

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05143

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

>  <Precursor_InChIKey>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 1.0 0.0 0
M  V30 2 O 5.5621 0.1339 0.0 0
M  V30 3 O 6.5621 1.866 0.0 0
M  V30 4 O 5.1961 1.5 0.0 0
M  V30 5 O 6.9282 0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 3.4641 2.5 0.0 0
M  V30 10 C 2.598 0.9999 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=1
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 14 13
M  V30 14 1 14 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpPS``BLddNbbRJfTYZ``bjHVH@@ !BDITiWpJHOwx@_`JH@m]}b@A~@G{|bOsW@GxBb@KW@Gx

>  <Molecule Name>
BTM05144

>  <Molecule Name 2>
BTM05144

>  <InChI>
InChI=1S/C9H12O7S/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14/h2-4,7,10-11H,5H2,1H3,(H,12,13,14)

>  <InChiKey>
WUFPNASKMLJSND-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1OS(O)(=O)=O)C(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O7S

>  <Major_Isotope_Mass>
264.030374

>  <ALogP>
0.1656

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05144

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

>  <Precursor_InChIKey>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0 CFG=2
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 O -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpSe``BLddNTtRTrLyZj`BJHLh@@ !BPA[JK}^}_`A~O}^}u?q~O}^}bKu~Owx?uwvH_]_|_c|

>  <Molecule Name>
BTM05145

>  <Molecule Name 2>
BTM05145

>  <InChI>
InChI=1S/C9H12O7S/c1-15-9-4-6(2-3-7(9)10)8(11)5-16-17(12,13)14/h2-4,8,10-11H,5H2,1H3,(H,12,13,14)

>  <InChiKey>
PBIHGLUSMWMXPV-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1O)C(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O7S

>  <Major_Isotope_Mass>
264.030374

>  <ALogP>
0.5096

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05145

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

>  <Precursor_InChIKey>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.9999 0.0 0
M  V30 2 O 1.866 1.0 0.0 0
M  V30 3 O -0.1339 0.9999 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 0.866 1.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 0.866 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 O 3.4641 -0.4999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C 2.598 -3.0 0.0 0
M  V30 14 O 0.0 -3.5 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C 0.0 -4.5 0.0 0
M  V30 17 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqAr@HHpQU``BLddNbbRtrLyZjBBJHTh@@ !BJT@Prc}~?M]}bC}~@ha}bGwW@Gx?_c}~_Xa}upJHOwx

>  <Molecule Name>
BTM05146

>  <Molecule Name 2>
BTM05146

>  <InChI>
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)

>  <InChiKey>
SBKADJXSGGTEPN-UHFFFAOYSA-N

>  <SMILES>
COC1=CC(=CC=C1O)C(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12O7S

>  <Major_Isotope_Mass>
264.030374

>  <ALogP>
0.5096

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05146

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=CC(=CC=C1O)C(O)CO

>  <Precursor_InChI>
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3

>  <Precursor_InChIKey>
FBWPWWWZWKPJFL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
184.0735

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.7499 0.0 0
M  V30 2 C 7.7942 -2.25 0.0 0
M  V30 3 N 6.4951 -3.0 0.0 0
M  V30 4 C 9.0932 -2.9999 0.0 0
M  V30 5 C 5.1961 -2.25 0.0 0
M  V30 6 C 6.4951 -4.5 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 C 10.3923 -2.2499 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0
M  V30 11 N 7.7942 -5.25 0.0 0
M  V30 12 C 5.1961 -5.25 0.0 0
M  V30 13 C 10.3923 -5.2499 0.0 0
M  V30 14 C 11.6913 -2.9999 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 C 2.598 -2.25 0.0 0
M  V30 18 C 11.6913 -4.4999 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 O 1.299 0.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 O -1.299 0.0 0.0 0
M  V30 23 C 0.0 -2.25 0.0 0
M  V30 24 C -2.598 -0.7499 0.0 0
M  V30 25 O 1.299 -3.0 0.0 0
M  V30 26 C -1.299 -2.9999 0.0 0
M  V30 27 C -3.8971 0.0 0.0 0
M  V30 28 C -2.598 -2.2499 0.0 0
M  V30 29 O -1.299 -4.4999 0.0 0
M  V30 30 O -3.8971 1.5 0.0 0
M  V30 31 O -5.1961 -0.7499 0.0 0
M  V30 32 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 11
M  V30 33 1 14 18
M  V30 34 1 17 19
M  V30 35 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\TA@@DE@LjackgolbbbbbbRbNjTRbfTSBedPRTvsU@C@PEUUTuA@@@ !B_`CW@h`Bu{u~@Gx@bKu~O}_|b@KW@h`BbOsWoXb}u{vHo]_|u{wW@c]}_hCW@hc|m?sW_Wz@?`A~O}\BupH

>  <Molecule Name>
BTM05147

>  <Molecule Name 2>
BTM05147

>  <InChI>
InChI=1S/C22H22N2O8/c1-10-9-12(31-22-18(27)16(25)17(26)19(32-22)21(29)30)7-8-15(10)24-11(2)23-14-6-4-3-5-13(14)20(24)28/h3-9,16-19,22,25-27H,1-2H3,(H,29,30)

>  <InChiKey>
ZYZLHQSRPDNZAD-UHFFFAOYSA-N

>  <SMILES>
O=C1N(C2=C(C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C)C(=NC=4C1=CC=CC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22N2O8

>  <Major_Isotope_Mass>
442.137616

>  <ALogP>
1.9048

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05147

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HIYZKXXSRNPSQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N(C2=C(C=C(O)C=C2)C)C(=NC=3C1=CC=CC3)C

>  <Precursor_InChI>
InChI=1S/C16H14N2O2/c1-10-9-12(19)7-8-15(10)18-11(2)17-14-6-4-3-5-13(14)16(18)20/h3-9,19H,1-2H3

>  <Precursor_InChIKey>
HIYZKXXSRNPSQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
266.1055

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 2.5 0.0 0
M  V30 2 N 1.732 1.4999 0.0 0 CHG=1
M  V30 3 O 0.866 1.0 0.0 0 CHG=-1
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.4641 1.4999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0 CHG=1
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O 6.0621 1.0 0.0 0
M  V30 15 O 5.1961 2.5 0.0 0 CHG=-1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 9 10
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{QhAHZ@aUg^RwhypeGZewYEMEDdlhhUELhaRsUhBBijjjZH@@ !BbGvH@gx?u{vH_Wx?u?q~Oxa}_`BH_]_|b@I~O{^}_hCW@hc|m?sWoWz@_`A~O}\Bu?p

>  <Molecule Name>
BTM05148

>  <Molecule Name 2>
BTM05148

>  <InChI>
InChI=1S/C13H14N2O11/c16-8-9(17)11(12(19)20)26-13(10(8)18)25-4-5-1-2-6(14(21)22)3-7(5)15(23)24/h1-3,8-11,13,16-18H,4H2,(H,19,20)

>  <InChiKey>
MQFBEXXQTVNMJI-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14N2O11

>  <Major_Isotope_Mass>
374.059759

>  <ALogP>
0.7632

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05148

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZKKOBDGQUYKWFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-3,10H,4H2

>  <Precursor_InChIKey>
ZKKOBDGQUYKWFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0276

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 N -0.866 1.0 0.0 0 CHG=1
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 O 0.0 1.5 0.0 0
M  V30 14 O -1.732 1.5 0.0 0 CHG=-1
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 N -2.598 -1.9999 0.0 0 CHG=1
M  V30 17 O -3.4641 -1.4999 0.0 0
M  V30 18 O -2.598 -2.9999 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiPJAI^`cACVCD@QJ[]zX}ddarbbTUTtyZhHFI`@@ !BWrfUDHc|_c}~@Hc|_`BHo]_|bOrH@m^}_`BHoXc|_`BHoP

>  <Molecule Name>
BTM05149

>  <Molecule Name 2>
BTM05149

>  <InChI>
InChI=1S/C7H6N2O8S/c10-8(11)6-2-1-5(4-17-18(14,15)16)7(3-6)9(12)13/h1-3H,4H2,(H,14,15,16)

>  <InChiKey>
ZKVQMAQWFWHLEU-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H6N2O8S

>  <Major_Isotope_Mass>
277.984486

>  <ALogP>
2.3591

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05149

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZKKOBDGQUYKWFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1

>  <Precursor_InChI>
InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-3,10H,4H2

>  <Precursor_InChIKey>
ZKKOBDGQUYKWFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
198.0276

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 O 0.866 -2.0 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 O -0.866 -2.9999 0.0 0
M  V30 20 O -2.598 1.0 0.0 0
M  V30 21 O -3.4641 -0.4999 0.0 0
M  V30 22 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 6 7
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}@J@ARtyNRuAVILkmllvsQghp@SUUUMD@@ !BR@I~PDb}R@IH@db}R@I~PLb}R@J~@L`}ROq~Wxc|_dCHOT`}UpIH@d`B

>  <Molecule Name>
BTM05150

>  <Molecule Name 2>
BTM05150

>  <InChI>
InChI=1S/C13H13IO8/c14-6-3-1-5(2-4-6)12(20)22-13-9(17)7(15)8(16)10(21-13)11(18)19/h1-4,7-10,13,15-17H,(H,18,19)

>  <InChiKey>
QLHNUPHXNJRFOY-UHFFFAOYSA-N

>  <SMILES>
O(C(C1=CC=C(I)C=C1)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H13IO8

>  <Major_Isotope_Mass>
423.965515

>  <ALogP>
0.3471

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05150

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
143344

>  <Precursor_SMILE>
OC(C1=CC=C(I)C=C1)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
GHICCUXQJBDNRN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 N 2.598 0.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dg^L`ID{BlRYW[Vih@IjX@@ !BbOq~@Ha}bOrH?Ha}bOq~@Hb}bOrHoWx?bOp

>  <Molecule Name>
BTM05151

>  <Molecule Name 2>
BTM05151

>  <InChI>
InChI=1S/C9H8INO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

>  <InChiKey>
DVALMHFCJYLXPH-UHFFFAOYSA-N

>  <SMILES>
C(C1=CC=C(I)C=C1)(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H8INO3

>  <Major_Isotope_Mass>
304.954891

>  <ALogP>
1.3127

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05151

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
143344

>  <Precursor_SMILE>
OC(C1=CC=C(I)C=C1)=O

>  <Precursor_InChI>
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

>  <Precursor_InChIKey>
GHICCUXQJBDNRN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
247.9334

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 O 7.4282 3.366 0.0 0
M  V30 5 C 6.4282 3.366 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 6.9282 -1.4999 0.0 0
M  V30 11 N 7.7942 0.0 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 10.3923 -0.5 0.0 0
M  V30 19 O 9.5262 1.0 0.0 0
M  V30 20 N 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 4 5
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}qr@FJsbVhijt@QdbbLRbfrRbefBUUTsUSTt@@ !B_`CWo_rHoXa~O}^}bGu~Owx?b@JH_]^}bGu~Ox`Bu{u~@Ha}u?q~Oxa}u{t

>  <Molecule Name>
BTM05152

>  <Molecule Name 2>
BTM05152

>  <InChI>
InChI=1S/C12H19N3O7S/c13-6(12(20)21)1-2-8(16)15-7(5-23-10-4-22-10)11(19)14-3-9(17)18/h6-7,10H,1-5,13H2,(H,14,19)(H,15,16)(H,17,18)(H,20,21)

>  <InChiKey>
POXSDQPPDFORSB-UHFFFAOYSA-N

>  <SMILES>
C1C(O1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H19N3O7S

>  <Major_Isotope_Mass>
349.094371

>  <ALogP>
-2.6764

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05152

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBNCHVFLFSFIGK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1C(Cl)O1

>  <Precursor_InChI>
InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2

>  <Precursor_InChIKey>
WBNCHVFLFSFIGK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
77.98724

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -1.9999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -1.732 1.5 0.0 0
M  V30 25 C -0.866 -2.9999 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 C -2.598 1.0 0.0 0
M  V30 28 C -3.4641 -0.4999 0.0 0
M  V30 29 C -2.598 -1.9999 0.0 0
M  V30 30 C 0.0 -3.4999 0.0 0
M  V30 31 C -3.4641 1.5 0.0 0
M  V30 32 C -4.3301 0.0 0.0 0
M  V30 33 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 2 31 33
M  V30 33 1 9 11
M  V30 34 2 20 23
M  V30 35 2 24 27
M  V30 36 1 26 30
M  V30 37 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPN@@@DBNIMKLbfbTTrVtTTTRRbvQDTrZzVfn~AZjjjh@@@@`B@@@@ !Buwu~O}\B_`AWoS]|oc|w?Gx@U{uW_]\BupI~@M\Bb@I~@E^}_`BHoU\Bb@KW@h`Bb@KWoWx@_`BHo]\Bu?q~@@

>  <Molecule Name>
BTM05153

>  <Molecule Name 2>
BTM05153

>  <InChI>
InChI=1S/C26H24O7/c1-13-15-7-4-5-9-17(15)19(18-11-10-14-6-2-3-8-16(14)20(13)18)12-32-26-23(29)21(27)22(28)24(33-26)25(30)31/h2-11,21-24,26-29H,12H2,1H3,(H,30,31)

>  <InChiKey>
UDFGOQCWRMJAIR-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=C(C=3C1=CC=CC3)C)C=4C(C=C2)=CC=CC4)C5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24O7

>  <Major_Isotope_Mass>
448.152203

>  <ALogP>
2.7922

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05153

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCBBZYDVQJQMMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=C(C=3C1=CC=CC3)C)C=4C(C=C2)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3

>  <Precursor_InChIKey>
JCBBZYDVQJQMMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1201

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C -2.598 1.0 0.0 0
M  V30 20 C -3.4641 -0.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C 0.0 -3.4999 0.0 0
M  V30 23 C -3.4641 1.5 0.0 0
M  V30 24 C -4.3301 0.0 0.0 0
M  V30 25 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 2 23 25
M  V30 25 2 12 15
M  V30 26 2 16 19
M  V30 27 1 18 22
M  V30 28 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fig@R@HHpP@QddarbbbbRTVrNg^SFoQkU@@@@D@@@@@ !BeR}_Egx@bKwW@gx@u?rH?Gx@U{u~@Hb}U?rH?M_|bOrH?M^}_`A~@Hb}u?sW@gx@

>  <Molecule Name>
BTM05154

>  <Molecule Name 2>
BTM05154

>  <InChI>
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)

>  <InChiKey>
WYUDBEMLROEPHR-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C(=C(C=3C1=CC=CC3)C)C=4C(C=C2)=CC=CC4)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H16O4S

>  <Major_Isotope_Mass>
352.07693

>  <ALogP>
4.3881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05154

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JCBBZYDVQJQMMB-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C(=C(C=3C1=CC=CC3)C)C=4C(C=C2)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C20H16O/c1-13-15-7-4-5-9-17(15)19(12-21)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11,21H,12H2,1H3

>  <Precursor_InChIKey>
JCBBZYDVQJQMMB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.1201

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 9 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjm`p@I@PSfkIMrsZ}rheIruUUU@PT@@@ !B_`BH@m_|uwu~@M_|bOsW@m]}_`A~@Gx?u?qWwP`}?e}W?HD?rGwWoP

>  <Molecule Name>
BTM05155

>  <Molecule Name 2>
BTM05155

>  <InChI>
InChI=1S/C14H19NO6/c1-2-7-5-3-4-6-8(7)15-13-11(18)9(16)10(17)12(21-13)14(19)20/h3-6,9-13,15-18H,2H2,1H3,(H,19,20)

>  <InChiKey>
GWUQKPQGARKJGD-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1)CC)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19NO6

>  <Major_Isotope_Mass>
297.121237

>  <ALogP>
-0.136

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05155

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLPVBIWIRCKMJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)CC

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3

>  <Precursor_InChIKey>
MLPVBIWIRCKMJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.2499 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcNH@DAIgfUeVhBB@@ !BMxIW?XD@wc~W__A]Oe|w@ox?RCuW?P

>  <Molecule Name>
BTM05156

>  <Molecule Name 2>
BTM05156

>  <InChI>
InChI=1S/C10H13NO/c1-3-9-6-4-5-7-10(9)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)

>  <InChiKey>
ZXOVAGUQXNXKHF-UHFFFAOYSA-N

>  <SMILES>
N(C1=C(C=CC=C1)CC)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13NO

>  <Major_Isotope_Mass>
163.099714

>  <ALogP>
1.3325

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05156

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLPVBIWIRCKMJV-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC1=C(C=CC=C1)CC

>  <Precursor_InChI>
InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3

>  <Precursor_InChIKey>
MLPVBIWIRCKMJV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
121.0891

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 3.7499 0.0 0
M  V30 2 C 12.9903 2.2499 0.0 0
M  V30 3 O 14.2894 1.4999 0.0 0
M  V30 4 C 11.6913 1.4999 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 10.3923 2.2499 0.0 0
M  V30 7 C 11.6913 0.0 0.0 0
M  V30 8 O 12.9903 -0.75 0.0 0
M  V30 9 C 15.5884 -0.75 0.0 0
M  V30 10 O 10.3923 3.7499 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 C 12.9903 -2.25 0.0 0
M  V30 14 O 16.8874 0.0 0.0 0
M  V30 15 C 15.5884 -2.25 0.0 0
M  V30 16 C 9.0932 4.5 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 11.6913 -3.0 0.0 0
M  V30 19 C 14.2894 -3.0 0.0 0
M  V30 20 O 16.8874 -3.0 0.0 0
M  V30 21 C 9.0932 5.9999 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 O 11.6913 -4.5 0.0 0
M  V30 25 O 14.2894 -4.5 0.0 0
M  V30 26 C 7.7942 -2.2499 0.0 0
M  V30 27 O 9.0932 -2.9999 0.0 0
M  V30 28 N 6.4951 -2.9999 0.0 0
M  V30 29 C 6.4951 -4.4999 0.0 0 CFG=2
M  V30 30 C 7.7942 -5.25 0.0 0
M  V30 31 C 5.1961 -5.2499 0.0 0
M  V30 32 C 7.7942 -6.75 0.0 0
M  V30 33 C 9.0932 -4.5 0.0 0
M  V30 34 C 3.8971 -4.5 0.0 0
M  V30 35 N 6.4951 -7.4999 0.0 0
M  V30 36 C 9.0932 -7.5 0.0 0
M  V30 37 C 10.3923 -5.25 0.0 0
M  V30 38 C 3.8971 -3.0 0.0 0
M  V30 39 C 2.598 -5.25 0.0 0
M  V30 40 C 5.1961 -6.7499 0.0 0
M  V30 41 C 6.4951 -9.0 0.0 0
M  V30 42 C 10.3923 -6.75 0.0 0
M  V30 43 C 3.8971 -7.4999 0.0 0
M  V30 44 C 5.1961 -9.7499 0.0 0
M  V30 45 C 3.8971 -8.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 29 28 CFG=3
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 2 36 42
M  V30 42 1 40 43
M  V30 43 1 41 44
M  V30 44 1 43 45
M  V30 45 1 12 17
M  V30 46 1 15 19
M  V30 47 1 37 42
M  V30 48 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekPtE@@MdPDNIKLfnaelbbTTTRTRtrRbMfTTRbTTUVtB\RIeuMZ`jBjJjZfjB`jbhb`NP@ !B_e?HoU\}R@I~wy\Bo`CHO\b}UsuWOTc|_e~H?Gy_UpI~PL`}RCwHoU\}UpIH@d`Be?q~PE\}epI~PE\}EpHh@gy_e{tAPK{@UswHoU\Bom~HPi^}e{v~wp

>  <Molecule Name>
BTM05157

>  <Molecule Name 2>
BTM05157

>  <InChI>
InChI=1S/C33H44N2O10/c1-4-43-25-17-20(12-13-22(25)32(42)45-33-29(39)27(37)28(38)30(44-33)31(40)41)18-26(36)34-23(16-19(2)3)21-10-6-7-11-24(21)35-14-8-5-9-15-35/h6-7,10-13,17,19,23,27-30,33,37-39H,4-5,8-9,14-16,18H2,1-3H3,(H,34,36)(H,40,41)/t23-,27?,28?,29?,30?,33?/m0/s1

>  <InChiKey>
HVHBBHOYIACRHO-MOPIMCRHSA-N

>  <SMILES>
C=1C(=C(C=CC1)[C@H](CC(C)C)NC(=O)CC2=CC(=C(C=C2)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)OCC)N4CCCCC4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H44N2O10

>  <Major_Isotope_Mass>
628.299596

>  <ALogP>
0.6888

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05157

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAEKWTJYAYMJKF-QHCPKHFHSA-N

>  <Precursor_SMILE>
C=1C(=C(C=CC1)[C@H](CC(C)C)NC(=O)CC2=CC(=C(C=C2)C(O)=O)OCC)N3CCCCC3

>  <Precursor_InChI>
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

>  <Precursor_InChIKey>
FAEKWTJYAYMJKF-QHCPKHFHSA-N

>  <Precursor_Major_Isotope_Mass>
452.2675

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 0.9999 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 N 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 C 7.7942 3.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 7.7942 4.0 0.0 0
M  V30 9 O 8.6602 -0.5 0.0 0
M  V30 10 C 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 O 8.6602 4.5 0.0 0
M  V30 13 O 6.9282 4.5 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 10.3923 -0.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 4.3301 1.0 0.0 0
M  V30 20 N 3.4641 -0.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0 CFG=2
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 1.732 1.4999 0.0 0
M  V30 25 C 3.4641 1.5 0.0 0
M  V30 26 C 1.732 -1.5 0.0 0
M  V30 27 N 0.866 0.9999 0.0 0
M  V30 28 C 1.732 2.4999 0.0 0
M  V30 29 C 3.4641 2.5 0.0 0
M  V30 30 C 2.598 -2.0 0.0 0
M  V30 31 C 0.866 -2.0 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 0.0 1.4999 0.0 0
M  V30 34 C 2.598 3.0 0.0 0
M  V30 35 C 0.0 -0.5 0.0 0
M  V30 36 C -0.866 0.9999 0.0 0
M  V30 37 C -0.866 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 21 20 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 11 15
M  V30 38 1 29 34
M  V30 39 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\J@@DLe`AMCDlbbTRbTRjrfTTRbTTUVT\NaqIZ`hFbij`hJhjB`JP@ !Bo`AW?H`Bu{uH_[x@U?s~Ox`BbOr~@M^}u{v~@Ox?b@IH__x?b@IH__x?b@HhoU\}o`BH?Kx??e~H@e_|bGu~@K_]b@JH@gx@

>  <Molecule Name>
BTM05158

>  <Molecule Name 2>
BTM05158

>  <InChI>
InChI=1S/C29H39N3O5/c1-4-37-26-17-21(12-13-23(26)29(36)30-19-28(34)35)18-27(33)31-24(16-20(2)3)22-10-6-7-11-25(22)32-14-8-5-9-15-32/h6-7,10-13,17,20,24H,4-5,8-9,14-16,18-19H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t24-/m0/s1

>  <InChiKey>
DAWXZEJNQGCETB-DEOSSOPVSA-N

>  <SMILES>
C=1C(=C(C=CC1)[C@H](CC(C)C)NC(=O)CC2=CC(=C(C=C2)C(=O)NCC(O)=O)OCC)N3CCCCC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H39N3O5

>  <Major_Isotope_Mass>
509.288971

>  <ALogP>
1.6544

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05158

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FAEKWTJYAYMJKF-QHCPKHFHSA-N

>  <Precursor_SMILE>
C=1C(=C(C=CC1)[C@H](CC(C)C)NC(=O)CC2=CC(=C(C=C2)C(O)=O)OCC)N3CCCCC3

>  <Precursor_InChI>
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

>  <Precursor_InChIKey>
FAEKWTJYAYMJKF-QHCPKHFHSA-N

>  <Precursor_Major_Isotope_Mass>
452.2675

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C 0.866 -1.9999 0.0 0
M  V30 22 C -2.598 0.0 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 24 C -1.732 1.5 0.0 0
M  V30 25 C -0.866 -2.9999 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 C -3.4641 -0.4999 0.0 0
M  V30 28 C -2.598 1.0 0.0 0
M  V30 29 C -2.598 -1.9999 0.0 0
M  V30 30 C 0.0 -3.4999 0.0 0
M  V30 31 C -3.4641 -1.4999 0.0 0
M  V30 32 C -4.3301 0.0 0.0 0
M  V30 33 C -3.4641 1.5 0.0 0
M  V30 34 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 25 30
M  V30 30 1 27 31
M  V30 31 2 27 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 2 20 23
M  V30 36 2 24 28
M  V30 37 1 26 30
M  V30 38 2 29 31
M  V30 39 2 33 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^PN@@@DBNIMKLbfbTTrVtTTTRRbvbhbfSWVtuqspLKUUUU@@@@@@D@@@@ !Buwu~O}\B_`AWoS]|oc|w?Gx@U{uW_]_|u?q~@M\Bb@I~@M^}_`Bpo]\Bb@KW@k@Bb@I~@M^}_`BHoX`BupKW@m^}

>  <Molecule Name>
BTM05159

>  <Molecule Name 2>
BTM05159

>  <InChI>
InChI=1S/C27H22O7/c28-22-23(29)25(26(31)32)34-27(24(22)30)33-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22-25,27-30H,12H2,(H,31,32)

>  <InChiKey>
BLEVFQLUSKDYPP-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=5C1=CC=CC5)C6OC(C(O)=O)C(C(C6O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H22O7

>  <Major_Isotope_Mass>
458.136553

>  <ALogP>
2.6044

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05159

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJQLVOHCPDYIFE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=5C1=CC=CC5

>  <Precursor_InChI>
InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2

>  <Precursor_InChIKey>
FJQLVOHCPDYIFE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
282.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C -0.866 1.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C 0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 C -1.732 1.5 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C 0.866 -3.0 0.0 0
M  V30 19 C -3.4641 -0.4999 0.0 0
M  V30 20 C -2.598 1.0 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C 0.0 -3.4999 0.0 0
M  V30 23 C -3.4641 -1.4999 0.0 0
M  V30 24 C -4.3301 0.0 0.0 0
M  V30 25 C -3.4641 1.5 0.0 0
M  V30 26 C -4.3301 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 2 17 22
M  V30 22 1 19 23
M  V30 23 2 19 24
M  V30 24 1 20 25
M  V30 25 1 24 26
M  V30 26 2 12 15
M  V30 27 2 16 20
M  V30 28 1 18 22
M  V30 29 2 21 23
M  V30 30 2 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feo@R@HHpP@QddarbbbbRTVtUt{vXuJt\uj`@@@@@@@@@@ !BeR}_Egx@bGwW@gx@u?rH?Gx@uwu~@KA}u?rH?M_|lOrH?Gx@uwu~@Ha}b@KW@m_|uwt

>  <Molecule Name>
BTM05160

>  <Molecule Name 2>
BTM05160

>  <InChI>
InChI=1S/C21H14O4S/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11H,12H2,(H,22,23,24)

>  <InChiKey>
WPJPSIKNQCJUCP-UHFFFAOYSA-N

>  <SMILES>
O(CC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=5C1=CC=CC5)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H14O4S

>  <Major_Isotope_Mass>
362.06128

>  <ALogP>
4.2003

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05160

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FJQLVOHCPDYIFE-UHFFFAOYSA-N

>  <Precursor_SMILE>
OCC1=C2C=3C=4C(C=C2)=CC=CC4C=CC3C=5C1=CC=CC5

>  <Precursor_InChI>
InChI=1S/C21H14O/c22-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14/h1-11,22H,12H2

>  <Precursor_InChIKey>
FJQLVOHCPDYIFE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
282.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 C -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAH@@HIrVkY[dTtRbfRttRbUDiMVjjjhHFJ`@@ !B_`CW@h`BbKu~`OC|upJH?Ha}_hA~@Gx?bOrHo]^}b@I~Owx?_`BH_]^}u{u~Op

>  <Molecule Name>
BTM05161

>  <Molecule Name 2>
BTM05161

>  <InChI>
InChI=1S/C15H18O9/c1-6(16)8-4-3-7(22-2)5-9(8)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h3-5,10-13,15,17-19H,1-2H3,(H,20,21)

>  <InChiKey>
MRWQTNGPULYHEU-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC(OC)=CC=C1C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O9

>  <Major_Isotope_Mass>
342.095082

>  <ALogP>
-0.2613

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05161

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UILPJVPSNHJFIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC(OC)=CC=C1C(=O)C

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

>  <Precursor_InChIKey>
UILPJVPSNHJFIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -1.299 1.5 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 O 0.0 2.25 0.0 0
M  V30 13 C -2.598 2.25 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 O -1.299 -4.4999 0.0 0
M  V30 16 C 0.0 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a@r@HHpSS`AFRRGQQJIUUejBAb`@@ !BPA[JKwx@uwvH?Gx@bKwW?H`Bb@KWoWx@bKvH_X`B

>  <Molecule Name>
BTM05162

>  <Molecule Name 2>
BTM05162

>  <InChI>
InChI=1S/C9H10O6S/c1-6(10)8-4-3-7(14-2)5-9(8)15-16(11,12)13/h3-5H,1-2H3,(H,11,12,13)

>  <InChiKey>
RSQFVCRSJCQZST-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=CC(OC)=CC=C1C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O6S

>  <Major_Isotope_Mass>
246.019809

>  <ALogP>
1.1481

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05162

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UILPJVPSNHJFIK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC(OC)=CC=C1C(=O)C

>  <Precursor_InChI>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

>  <Precursor_InChIKey>
UILPJVPSNHJFIK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
166.0629

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 O -1.299 -4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0 CFG=2
M  V30 14 O -3.8971 -2.9999 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 C -6.4951 -2.9999 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0
M  V30 19 C -6.4951 -4.4999 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0 CFG=2
M  V30 21 C -7.7942 -5.2499 0.0 0
M  V30 22 C -9.0932 -2.9999 0.0 0 CFG=2
M  V30 23 C -9.0932 -1.4999 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0 CFG=2
M  V30 25 C -10.3923 -2.2499 0.0 0
M  V30 26 C -10.3923 -5.2499 0.0 0 CFG=1
M  V30 27 C -11.6913 -2.9999 0.0 0
M  V30 28 C -11.6913 -4.4999 0.0 0 CFG=2
M  V30 29 C -10.7041 -6.7172 0.0 0
M  V30 30 C -12.806 -5.5036 0.0 0 CFG=2
M  V30 31 C -13.0616 -3.8898 0.0 0
M  V30 32 C -12.1959 -6.874 0.0 0
M  V30 33 C -14.2732 -5.1918 0.0 0
M  V30 34 O -14.7368 -3.7652 0.0 0
M  V30 35 C -15.2769 -6.3065 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=1
M  V30 24 1 22 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 30 33 CFG=3
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 18 20
M  V30 37 1 22 24
M  V30 38 1 27 28
M  V30 39 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 13 20 22 24 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el^PA@@@DBNIMKH\bfbTTrVfRfTRrTtRLDTbrjzVvn~ZjjjjijjjjijjxLVRjWRffrnP@ !BrCwH@gy_esthO_{_rOr~Wy\}JCwHOY\B_e}WOWx@YpIWPi\}_`CW@i]B?dA~@Gz`YtKW?Gz`KzToFcG@psaedKRD{vX

>  <Molecule Name>
BTM05163

>  <Molecule Name 2>
BTM05163

>  <InChI>
InChI=1S/C27H40O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h4,15-23,25,29-31H,5-12H2,1-3H3,(H,32,33)/t15-,16-,17+,18-,19-,20?,21?,22?,23?,25?,26-,27+/m0/s1

>  <InChiKey>
OIXRDYLASYTIRO-WYBNSGJFSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OC5OC(C(C(C5O)O)O)C(O)=O)=CC3)C)CC1)CC[C@@H]2C(=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H40O8

>  <Major_Isotope_Mass>
492.272318

>  <ALogP>
-1.3837

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05163

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2C(=O)C)C

>  <Precursor_InChI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

>  <Precursor_InChIKey>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

>  <Precursor_Major_Isotope_Mass>
316.2402

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.7754 0.6165 0.0 0
M  V30 2 O 12.6607 -0.3871 0.0 0
M  V30 3 O 14.8901 1.6202 0.0 0
M  V30 4 O 12.7717 1.7313 0.0 0
M  V30 5 O 14.7791 -0.4981 0.0 0
M  V30 6 C 11.3045 1.4194 0.0 0 CFG=2
M  V30 7 C 10.8409 -0.0071 0.0 0
M  V30 8 C 10.3008 2.5341 0.0 0
M  V30 9 C 9.3737 -0.319 0.0 0
M  V30 10 C 8.8335 2.2222 0.0 0
M  V30 11 C 8.9102 -1.7455 0.0 0
M  V30 12 C 8.37 0.7957 0.0 0 CFG=2
M  V30 13 C 7.443 -2.0574 0.0 0
M  V30 14 C 6.9028 0.4838 0.0 0 CFG=2
M  V30 15 C 7.3663 1.9104 0.0 0
M  V30 16 C 6.4393 -0.9427 0.0 0 CFG=2
M  V30 17 C 5.8991 1.5985 0.0 0
M  V30 18 C 4.972 -1.2546 0.0 0 CFG=1
M  V30 19 C 4.4319 1.2866 0.0 0
M  V30 20 C 3.9683 -0.1398 0.0 0 CFG=2
M  V30 21 C 4.222 -2.5536 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0 CFG=2
M  V30 23 C 2.8536 0.8638 0.0 0
M  V30 24 C 2.7548 -2.2417 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=3
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 10 12
M  V30 28 1 14 16
M  V30 29 1 19 20
M  V30 30 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 12 14 16 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmoAR@HHpRX@cIIChdieDleMDcIZmyNZ}VjjZjjjjZjyQZUeyQfUU@@ !Bl?ctAI\}rCvW@e\}_`Ag@e]Besu~@M\BetK~PGx@_jAgPm\B_j@oiR|ZL\CCNFVPmHSoY`

>  <Molecule Name>
BTM05164

>  <Molecule Name 2>
BTM05164

>  <InChI>
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

>  <InChiKey>
DIJBBUIOWGGQOP-QGVNFLHTSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)OS(O)(=O)=O)=CC3)C)CC1)CC[C@@H]2C(=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H32O5S

>  <Major_Isotope_Mass>
396.197045

>  <ALogP>
0.2122

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05164

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](CC4)O)=CC3)C)CC1)CC[C@@H]2C(=O)C)C

>  <Precursor_InChI>
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1

>  <Precursor_InChIKey>
ORNBQBCIOKFOEO-QGVNFLHTSA-N

>  <Precursor_Major_Isotope_Mass>
316.2402

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -3.4641 1.5 0.0 0
M  V30 21 C -5.1961 1.5 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -3.4641 2.5 0.0 0
M  V30 24 C -5.1961 2.5 0.0 0
M  V30 25 O -6.0621 -1.9999 0.0 0
M  V30 26 C -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 9 11
M  V30 27 1 19 22
M  V30 28 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feg@H@@HIrVkCR[efu{egUDiM^sZjjj``@BH@@@ !B?c?WoTa}bOs~wpa}MsvH_X`B?m?~Owx@RKvH@m_|bGu~@Gx@_c~H@m_|bGvH_Wx@b@H

>  <Molecule Name>
BTM05165

>  <Molecule Name 2>
BTM05165

>  <InChI>
InChI=1S/C18H18O8/c19-10-6-7-12(11(8-10)9-4-2-1-3-5-9)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

>  <InChiKey>
PKXFCMOLRNPOAP-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=CC(=C1)O)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O8

>  <Major_Isotope_Mass>
362.100168

>  <ALogP>
1.0114

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05165

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCZKKZXWDBOGPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=CC(=C1)O)O

>  <Precursor_InChI>
InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H

>  <Precursor_InChIKey>
XCZKKZXWDBOGPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.068

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 0.0 0.0 0
M  V30 21 O -6.0621 -1.9999 0.0 0
M  V30 22 C -6.0621 1.0 0.0 0
M  V30 23 C -6.9282 -0.4999 0.0 0
M  V30 24 C -6.9282 1.5 0.0 0
M  V30 25 C -7.7942 0.0 0.0 0
M  V30 26 C -7.7942 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 9 11
M  V30 27 1 18 19
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feg@H@@HIrVkER[efu{VvuDjJQsZjjj`@h@H@@@ !BUpIWoWy@ROrW@kx@U{w~`D`BepIW@lb}_dAH@g{_rKwHoW{_R@KHo\b}_hAH@d`B_h@

>  <Molecule Name>
BTM05166

>  <Molecule Name 2>
BTM05166

>  <InChI>
InChI=1S/C18H18O8/c19-12-7-6-10(8-11(12)9-4-2-1-3-5-9)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)

>  <InChiKey>
AHAQGBHDBKTVKV-UHFFFAOYSA-N

>  <SMILES>
C1(C2=CC=CC=C2)=C(C=CC(=C1)OC3OC(C(O)C(O)C3O)C(O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H18O8

>  <Major_Isotope_Mass>
362.100168

>  <ALogP>
1.0114

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05166

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XCZKKZXWDBOGPA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C2=CC=CC=C2)=C(C=CC(=C1)O)O

>  <Precursor_InChI>
InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H

>  <Precursor_InChIKey>
XCZKKZXWDBOGPA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
186.068

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 C -6.9757 -1.5932 0.0 0
M  V30 22 C -6.1667 -2.9945 0.0 0
M  V30 23 C -7.6448 -2.3364 0.0 0
M  V30 24 C -7.1448 -3.2024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 26 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakAp@@HIrVkIMrsZ}klheQRwkUUUT@EUQ@@@ !BBKtH_Gx?M{vHO_y?BGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@MpJOSSF@jpR_i`

>  <Molecule Name>
BTM05167

>  <Molecule Name 2>
BTM05167

>  <InChI>
InChI=1S/C17H22O7/c18-12-13(19)15(16(21)22)24-17(14(12)20)23-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12-15,17-20H,1-4H2,(H,21,22)

>  <InChiKey>
FJPKOQCTXQDVAM-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C2CCCC2)C=C1)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22O7

>  <Major_Isotope_Mass>
338.136553

>  <ALogP>
-0.6389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05167

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNBKPVVDUBFDEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C2CCCC2)C=C1

>  <Precursor_InChI>
InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2

>  <Precursor_InChIKey>
SNBKPVVDUBFDEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.5116 -1.5932 0.0 0
M  V30 14 C -2.7026 -2.9945 0.0 0
M  V30 15 C -4.1807 -2.3364 0.0 0
M  V30 16 C -3.6807 -3.2024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`q@R@HHpP@QddatRVTRdiwej@Bjb@@ !BwuXA@AVoPFY_ZUT_b?`_j[~Yb?a_zTvOvyR?Cm_]

>  <Molecule Name>
BTM05168

>  <Molecule Name 2>
BTM05168

>  <InChI>
InChI=1S/C11H14O4S/c12-16(13,14)15-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H,12,13,14)

>  <InChiKey>
LBAGOJZTSLBPQR-UHFFFAOYSA-N

>  <SMILES>
O(C1=CC=C(C2CCCC2)C=C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14O4S

>  <Major_Isotope_Mass>
242.06128

>  <ALogP>
0.7705

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05168

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNBKPVVDUBFDEJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=CC=C(C2CCCC2)C=C1

>  <Precursor_InChI>
InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2

>  <Precursor_InChIKey>
SNBKPVVDUBFDEJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
162.1044

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -4.4999 0.0 0
M  V30 2 C 1.732 -3.4999 0.0 0
M  V30 3 C 2.598 -3.0 0.0 0
M  V30 4 C 0.866 -2.9999 0.0 0
M  V30 5 C 2.598 -2.0 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 N 3.4641 -1.5 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 2.598 0.9999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 O 0.0 -1.4999 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 O 3.4641 2.5 0.0 0
M  V30 21 C -0.866 -2.0 0.0 0
M  V30 22 O -0.866 0.9999 0.0 0
M  V30 23 C -1.732 -0.5 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 C -0.866 -3.0 0.0 0
M  V30 26 C -1.732 -1.5 0.0 0
M  V30 27 O -2.598 0.0 0.0 0
M  V30 28 O 0.0 -3.5 0.0 0
M  V30 29 O -1.732 -3.5 0.0 0
M  V30 30 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 6 8
M  V30 31 1 10 11
M  V30 32 2 15 17
M  V30 33 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghTNH@FCHljemck`HaIe[VUWeY[yhxdT\BZf`@@BBJjjihB@@@ !Bu?sWoWx@upKW@m^}_`CW@m\B_`CWoWx@upKW@h`Bu{vH_Wx@u?rH@m_|b@KWoXa}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM05169

>  <Molecule Name 2>
BTM05169

>  <InChI>
InChI=1S/C20H19ClN2O7/c1-29-9-3-5-12-11(7-9)14(10-4-2-8(21)6-13(10)22-12)23-19-17(26)15(24)16(25)18(30-19)20(27)28/h2-7,15-19,24-26H,1H3,(H,22,23)(H,27,28)

>  <InChiKey>
DGWYHAGJWKRVGU-UHFFFAOYSA-N

>  <SMILES>
ClC1=CC=2N=C3C(=C(NC4OC(C(O)C(O)C4O)C(O)=O)C2C=C1)C=C(OC)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H19ClN2O7

>  <Major_Isotope_Mass>
434.088079

>  <ALogP>
2.1389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05169

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IHHSSHCBRVYGJX-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=CC=2N=C3C(=C(N)C2C=C1)C=C(OC)C=C3

>  <Precursor_InChI>
InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)

>  <Precursor_InChIKey>
IHHSSHCBRVYGJX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
258.0559

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -1.4999 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.1602 -2.366 0.0 0
M  V30 8 C 9.1602 -2.366 0.0 0
M  V30 9 O 10.3923 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekpJ@IVZpQgEjNX@cIEDheJhildhiXseUUULuTuM@@@ !BOwxBbKwWoX`@_gx?uwt?_`JH@m\@_`A~o]\BupJH@m\@_kwW@h`?_`KWoX`@_`KW@h`

>  <Molecule Name>
BTM05170

>  <Molecule Name 2>
BTM05170

>  <InChI>
InChI=1S/C14H23N3O8S/c15-7(14(23)24)1-2-11(19)17-8(13(22)16-3-12(20)21)6-26-10(4-18)9-5-25-9/h7-10,18H,1-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,23,24)

>  <InChiKey>
KWRRIMOMHGPRJU-UHFFFAOYSA-N

>  <SMILES>
C(CO)(C1CO1)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O8S

>  <Major_Isotope_Mass>
393.120586

>  <ALogP>
-3.3581

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05170

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFIVKAOQEXOYFY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CO1)C2CO2

>  <Precursor_InChI>
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2

>  <Precursor_InChIKey>
ZFIVKAOQEXOYFY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
86.03677

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.0 5.25 0.0 0
M  V30 2 C 0.0 3.75 0.0 0
M  V30 3 C 1.299 3.0 0.0 0
M  V30 4 C -1.299 2.9999 0.0 0
M  V30 5 C 1.299 1.5 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C 0.0 0.75 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 O 2.598 -2.25 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 N -2.598 -2.25 0.0 0
M  V30 18 C 3.8971 -3.0 0.0 0
M  V30 19 O 3.8971 1.4999 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 -4.5 0.0 0
M  V30 22 C 5.1961 -2.25 0.0 0
M  V30 23 O 6.4951 0.0 0.0 0
M  V30 24 O 2.598 -5.25 0.0 0
M  V30 25 O 5.1961 -5.25 0.0 0
M  V30 26 O 6.4951 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 14 17
M  V30 28 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegar@@b\eoQsADILkmJl{]ltYXNZp@UUUUUSQP@@ !BDHjxLqZ@DDhPRa[@DLhVWwvH@GxPe_rH?H`xmAZ_@G{`eWosXEUxmAZ_ye|iPABUxIT

>  <Molecule Name>
BTM05171

>  <Molecule Name 2>
BTM05171

>  <InChI>
InChI=1S/C17H22ClNO7/c18-10-3-1-9(2-4-10)17(5-7-19-8-6-17)26-16-13(22)11(20)12(21)14(25-16)15(23)24/h1-4,11-14,16,19-22H,5-8H2,(H,23,24)

>  <InChiKey>
IPAZNPLYBOGLEK-UHFFFAOYSA-N

>  <SMILES>
O(C1(CCNCC1)C2=CC=C(Cl)C=C2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H22ClNO7

>  <Major_Isotope_Mass>
387.10848

>  <ALogP>
-0.8971

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05171

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LZAYOZUFUAMFLD-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1(CCNCC1)C2=CC=C(Cl)C=C2

>  <Precursor_InChI>
InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2

>  <Precursor_InChIKey>
LZAYOZUFUAMFLD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
211.0763

>  <Dataset Name>
Metabolites_biotransformer_376_669_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 O 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 0.9999 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 O -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 6.9282 1.4999 0.0 0
M  V30 20 C 6.0621 2.9999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 6.9282 2.4999 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -2.598 1.0 0.0 0
M  V30 29 O -3.4641 -0.4999 0.0 0
M  V30 30 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 8
M  V30 31 1 11 13
M  V30 32 1 20 24
M  V30 33 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghPI@@@NI@jemckdfYYg^yUgoecaPsKijYhFHbB`jJfhH@@ !B_`BH@m\B_`BHoWx@upJH@gx?b@KW@hb}bKu~@M]}BOq~w}\BupJHo]^}|KwW_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM05172

>  <Molecule Name 2>
BTM05172

>  <InChI>
InChI=1S/C21H18O9/c22-11-9-14(10-5-2-1-3-6-10)28-12-7-4-8-13(15(11)12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)

>  <InChiKey>
YFZHQAJHLAMKEF-UHFFFAOYSA-N

>  <SMILES>
O1C=2C(C(=O)C=C1C3=CC=CC=C3)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=CC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O9

>  <Major_Isotope_Mass>
414.095082

>  <ALogP>
1.9779

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05172

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IYBLVRRCNVHZQJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C=2C(C(=O)C=C1C3=CC=CC=C3)=C(O)C=CC2

>  <Precursor_InChI>
InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H

>  <Precursor_InChIKey>
IYBLVRRCNVHZQJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
238.0629

>  <Dataset Name>
Metabolites_biotransformer_671_676_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 1.0 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 O -5.1961 1.5 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 9 11
M  V30 24 1 19 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HIrVkYjuInV[WnVTRdeZjjj`Hah@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOrH_]^}_c~H@gx?bGwWoXa}u{t

>  <Molecule Name>
BTM05173

>  <Molecule Name 2>
BTM05173

>  <InChI>
InChI=1S/C13H14O10/c14-3-5-6(16)1-4(15)2-7(5)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)

>  <InChiKey>
UZHIESYOFIERQK-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C(O)=CC(O)=C1)C=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.6328

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05173

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTQAJGSMXCDDAJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(O)=CC(O)=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

>  <Precursor_InChIKey>
BTQAJGSMXCDDAJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_671_676_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 O -6.0621 0.0 0.0 0
M  V30 20 C -5.1961 -1.4999 0.0 0
M  V30 21 O -4.3301 -2.9999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 O -6.0621 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@h@@HIrVkIJuInV[WmY|RhyZjjj`BJX@@ !B_`CW?Hc|bKu~`O@BupJH?Ha}_hA~@Gx?bOsWoXa}_c}~O}^}bGvH_Wx?bGt

>  <Molecule Name>
BTM05174

>  <Molecule Name 2>
BTM05174

>  <InChI>
InChI=1S/C13H14O10/c14-3-5-6(15)1-4(2-7(5)16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h1-3,8-11,13,15-19H,(H,20,21)

>  <InChiKey>
KGKQOKPRBPKZAN-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C(O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H14O10

>  <Major_Isotope_Mass>
330.058697

>  <ALogP>
-0.6328

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05174

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BTQAJGSMXCDDAJ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C(O)=CC(O)=C1)C=O

>  <Precursor_InChI>
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

>  <Precursor_InChIKey>
BTQAJGSMXCDDAJ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
154.0266

>  <Dataset Name>
Metabolites_biotransformer_671_676_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 20 C -6.0621 -1.9999 0.0 0
M  V30 21 N -6.9282 -1.4999 0.0 0
M  V30 22 C -6.0621 -2.9999 0.0 0
M  V30 23 C -7.7942 -1.9999 0.0 0
M  V30 24 N -6.9282 -3.4999 0.0 0
M  V30 25 N -5.1961 -3.4999 0.0 0
M  V30 26 C -8.6602 -1.4999 0.0 0
M  V30 27 C -7.7942 -2.9999 0.0 0
M  V30 28 N -9.5262 -1.9999 0.0 0
M  V30 29 N -8.6602 -0.4999 0.0 0
M  V30 30 N -8.6602 -3.4999 0.0 0
M  V30 31 C -9.5262 -2.9999 0.0 0
M  V30 32 N -10.3923 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 2 24 27
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\^N@@Bnamcko`DBNIMKLbfbTTrVfRrbTTLRHbdRWRussUUUT@DuKUSC@@@ !B?e?HoU_]ews~Ws_]rCwWwY]|?e?~W}]]U}vA_u_|eytw@u_|UsuW?Gy_UsuWOT`}U?q~Wu\}_dAWOWy_Ust

>  <Molecule Name>
BTM05175

>  <Molecule Name 2>
BTM05175

>  <InChI>
InChI=1S/C18H19N7O7/c19-13-7(22-8-14(20)24-18(21)25-15(8)23-13)5-1-3-6(4-2-5)31-17-11(28)9(26)10(27)12(32-17)16(29)30/h1-4,9-12,17,26-28H,(H,29,30)(H6,19,20,21,23,24,25)

>  <InChiKey>
TXCBAUZAUYJJQT-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(N)NC(=N)N3)N2)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19N7O7

>  <Major_Isotope_Mass>
445.134596

>  <ALogP>
-0.223

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05175

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(N)NC(=N)N3)N2)O

>  <Precursor_InChI>
InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)

>  <Precursor_InChIKey>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1025

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.75 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 O -1.299 4.5 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 N -6.4951 0.0 0.0 0
M  V30 16 C -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 N -3.8971 -2.9999 0.0 0
M  V30 19 C -6.4951 -2.9999 0.0 0
M  V30 20 N -9.0932 0.0 0.0 0
M  V30 21 N -7.7942 -2.2499 0.0 0
M  V30 22 C -3.8971 -4.4999 0.0 0
M  V30 23 N -6.4951 -4.4999 0.0 0
M  V30 24 C -5.1961 -5.2499 0.0 0
M  V30 25 C -2.598 -5.25 0.0 0
M  V30 26 N -5.1961 -6.7499 0.0 0
M  V30 27 C -2.598 -6.75 0.0 0
M  V30 28 C -1.299 -4.5 0.0 0
M  V30 29 C -1.299 -7.5 0.0 0
M  V30 30 C 0.0 -5.25 0.0 0
M  V30 31 C 0.0 -6.75 0.0 0
M  V30 32 O 1.299 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 19 21
M  V30 34 1 23 24
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\^N@@IGHlbfi`DBNMKOlbfbTTrVfTTRLrfRpbbQSWUssUUUUMSKR@ET@@@ !BEstW@gx_JCtWOWx_EpI~Gr`}EstWOWx__a|WOR`}_a|h@gx_EsthOR`}JCu~Gr`BJCthO_y`jLIH_Mx@rDH

>  <Molecule Name>
BTM05176

>  <Molecule Name 2>
BTM05176

>  <InChI>
InChI=1S/C18H19N7O7/c19-13-7(5-1-3-6(26)4-2-5)21-8-14(22-13)24-18(20)25-15(8)23-16-11(29)9(27)10(28)12(32-16)17(30)31/h1-4,9-12,16,26-29H,(H,30,31)(H5,19,20,22,23,24,25)

>  <InChiKey>
XUVKEIILVFLNHT-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(NC4OC(C(O)C(O)C4O)C(O)=O)NC(=N)N3)N2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19N7O7

>  <Major_Isotope_Mass>
445.134596

>  <ALogP>
0.0813

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05176

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(N)NC(=N)N3)N2)O

>  <Precursor_InChI>
InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)

>  <Precursor_InChIKey>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1025

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 N -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -4.3301 -1.9999 0.0 0
M  V30 16 N -3.4641 -3.4999 0.0 0
M  V30 17 N -1.732 -3.4999 0.0 0
M  V30 18 C -5.1961 -1.4999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0
M  V30 20 N -6.0621 -1.9999 0.0 0
M  V30 21 N -5.1961 -0.4999 0.0 0
M  V30 22 N -5.1961 -3.4999 0.0 0
M  V30 23 C -6.0621 -2.9999 0.0 0
M  V30 24 N -6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 23 24
M  V30 24 1 10 11
M  V30 25 2 16 19
M  V30 26 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakxR@C^Cdm^pQ``@cIIChdlheECDcIWduZmP@STmUHp@@ !B}OlKNy]|bDKWWXE?U?rWgS\CUpIWOU\B_e}WOU\}RCuW?Gy_Usu~PE\}_e}WOP

>  <Molecule Name>
BTM05177

>  <Molecule Name 2>
BTM05177

>  <InChI>
InChI=1S/C12H11N7O4S/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19)

>  <InChiKey>
UGLZTFAGJYBEIZ-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(N)NC(=N)N3)N2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H11N7O4S

>  <Major_Isotope_Mass>
349.059323

>  <ALogP>
1.1864

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05177

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C=CC1C=2C(=N)N=C3C(=C(N)NC(=N)N3)N2)O

>  <Precursor_InChI>
InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)

>  <Precursor_InChIKey>
QNJVMSASTUDLGC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
269.1025

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -4.5 0.0 0
M  V30 2 C 6.9282 -3.5 0.0 0
M  V30 3 O 7.7942 -3.0 0.0 0
M  V30 4 C 6.0621 -3.0 0.0 0
M  V30 5 O 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 4.3301 -2.9999 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 3.4641 -3.4999 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.4999 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 C 2.598 1.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkAR[efu{g]DiNVjjjhHBf@@@ !BbKvH?G{_u{uHO_z?ROr~O}\}RCvHOU_|_m}~@M\}b@IW?E_|uswWOU_|ust

>  <Molecule Name>
BTM05178

>  <Molecule Name 2>
BTM05178

>  <InChI>
InChI=1S/C15H18O8/c1-2-3-7-4-5-8(16)9(6-7)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h2,4-6,10-13,15-19H,1,3H2,(H,20,21)

>  <InChiKey>
QZHFDQLOZAPIAC-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CC=C)C=CC1O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O8

>  <Major_Isotope_Mass>
326.100168

>  <ALogP>
0.4933

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05178

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC=C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

>  <Precursor_InChIKey>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.5262 1.0 0.0 0
M  V30 2 C 8.6602 1.5 0.0 0
M  V30 3 O 8.6602 2.5 0.0 0
M  V30 4 C 7.7942 1.0 0.0 0
M  V30 5 O 6.9282 1.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.4999 0.0 0
M  V30 9 C 6.9282 -0.4999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.9282 -1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0
M  V30 14 O 5.1961 -0.4999 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 C 3.4641 -0.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 9 11
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc@H@@HIrVkAR[efu{guDiNVjjjhHBf@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dAH@g{__dCHo\b}_m?HoT`BrKt

>  <Molecule Name>
BTM05179

>  <Molecule Name 2>
BTM05179

>  <InChI>
InChI=1S/C15H18O8/c1-2-3-7-4-5-9(8(16)6-7)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h2,4-6,10-13,15-19H,1,3H2,(H,20,21)

>  <InChiKey>
PTUNZWVRRAZGFN-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CC=C)C=CC1OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H18O8

>  <Major_Isotope_Mass>
326.100168

>  <ALogP>
0.4933

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05179

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC=C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

>  <Precursor_InChIKey>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 4.1961 -1.4999 0.0 0
M  V30 3 O 6.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 O 5.1961 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do|J`HSBD@cIIChhlleuZ``JP@@ !B|wbt^M^}bKwW?Gx@u{vH@m_|u?sWo]^}upKWoP

>  <Molecule Name>
BTM05180

>  <Molecule Name 2>
BTM05180

>  <InChI>
InChI=1S/C9H10O5S/c1-2-3-7-4-5-8(10)9(6-7)14-15(11,12)13/h2,4-6,10H,1,3H2,(H,11,12,13)

>  <InChiKey>
NZJJNEPAJGOQNB-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CC=C)C=CC1O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H10O5S

>  <Major_Isotope_Mass>
230.024894

>  <ALogP>
1.9027

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05180

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC=C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

>  <Precursor_InChIKey>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLD@@iJ[g]xZB@i@@ !B|KvwoWy?|Grwo_C}|Owp_OA||Kwp_@

>  <Molecule Name>
BTM05181

>  <Molecule Name 2>
BTM05181

>  <InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <InChiKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <SMILES>
O(C=1C=C(CC=C)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O2

>  <Major_Isotope_Mass>
164.08373

>  <ALogP>
2.5465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05181

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC=C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

>  <Precursor_InChIKey>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 O 3.4641 2.5 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcLD@@iJ[guxZB@i@@ !Bu{u~@Gx?u?rHo]^}u{wW?M^}upKWoP

>  <Molecule Name>
BTM05182

>  <Molecule Name 2>
BTM05182

>  <InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3

>  <InChiKey>
NPBVQXIMTZKSBA-UHFFFAOYSA-N

>  <SMILES>
OC=1C=C(CC=C)C=CC1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12O2

>  <Major_Isotope_Mass>
164.08373

>  <ALogP>
2.5465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05182

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C=C(CC=C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

>  <Precursor_InChIKey>
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
150.068

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8195 2.1159 0.0 0
M  V30 2 C 5.4128 1.2024 0.0 0
M  V30 3 N 4.4346 0.9945 0.0 0
M  V30 4 C 5.9128 0.3364 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.6915 1.6636 0.0 0
M  V30 7 C 5.2436 -0.4067 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.8994 2.6418 0.0 0
M  V30 10 C 2.7404 1.3546 0.0 0
M  V30 11 C 5.4515 -1.3848 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 C 3.4641 -1.4999 0.0 0
M  V30 14 C 3.1562 3.3109 0.0 0
M  V30 15 C 1.9973 2.0237 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 4.3301 -1.9999 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 C 2.2052 3.0019 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 O 0.866 1.0 0.0 0
M  V30 24 O 0.0 -0.5 0.0 0
M  V30 25 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 5 7
M  V30 26 1 15 19
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{Qp@DDAhMV}FdsJrr{O_IFNSDkULEPUESTP@@ !BXNjXD~k`fBq~OpA~XJVHo]^}KAcFgxQT_c}~OvBef\A`i]^}qi~DUHQTvtm`iVBe

>  <Molecule Name>
BTM05183

>  <Molecule Name 2>
BTM05183

>  <InChI>
InChI=1S/C16H18N2O7/c1-8-7-10(19)18(9-5-3-2-4-6-9)17(8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-7,11-15,20-22H,1H3,(H,23,24)

>  <InChiKey>
XYFQQWOYQPRANX-UHFFFAOYSA-N

>  <SMILES>
O=C1N(C2=CC=CC=C2)N(C(=C1)C)C3C(C(O)C(C(O3)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H18N2O7

>  <Major_Isotope_Mass>
350.111401

>  <ALogP>
1.1097

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05183

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KZQYIMCESJLPQH-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1N(C2=CC=CC=C2)NC(=C1)C

>  <Precursor_InChI>
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3

>  <Precursor_InChIKey>
KZQYIMCESJLPQH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
174.0793

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 2.2499 0.0 0
M  V30 2 C 1.299 1.4999 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 0.0 2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -0.1567 3.7417 0.0 0
M  V30 7 C -1.3703 1.6398 0.0 0
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -1.624 4.0536 0.0 0
M  V30 11 C 0.8469 4.8565 0.0 0
M  V30 12 N -2.374 2.7546 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 O 1.299 -3.0 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C -2.0875 5.4802 0.0 0
M  V30 17 C 0.3833 6.283 0.0 0
M  V30 18 C -3.8971 0.0 0.0 0
M  V30 19 C -2.598 -2.2499 0.0 0
M  V30 20 O -1.299 -4.4999 0.0 0
M  V30 21 C -1.0838 6.5949 0.0 0
M  V30 22 O -3.8971 1.5 0.0 0
M  V30 23 O -5.1961 -0.7499 0.0 0
M  V30 24 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 10 12
M  V30 25 1 15 19
M  V30 26 1 17 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fak`H@M@QrvZmzdrsLkKv|rtyHRmTtETEPuP@@ !BJwo_Ifh_YRB`IUNgo|ZT~Ky?|OqLivT``NgepOA}|Kw_IiSxeGcpoLm{YRAeh@

>  <Molecule Name>
BTM05184

>  <Molecule Name 2>
BTM05184

>  <InChI>
InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)

>  <InChiKey>
BDNWJTRKUBXAGH-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)C=1C=2C(NC1)=CC=CC2)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H15NO8

>  <Major_Isotope_Mass>
337.079766

>  <ALogP>
-0.065

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05184

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=1C=2C(NC1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

>  <Precursor_InChIKey>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.0476

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.655 -2.0877 0.0 0
M  V30 7 C 4.2731 -2.0877 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.9641 -3.0388 0.0 0
M  V30 10 C 1.6769 -1.8798 0.0 0
M  V30 11 N 3.9641 -3.0388 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 O 0.0 -0.5 0.0 0
M  V30 14 C 2.2949 -3.7819 0.0 0
M  V30 15 C 1.0078 -2.623 0.0 0
M  V30 16 C 1.3168 -3.574 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 14 16
M  V30 16 1 9 11
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`qQ`@DJAhvQQJIQJITRg^Zi`f@`@@ !BJwo_Ifh_YRB`IUNgwrZ~_?A|SJ\k^vT`|Gwpo_B|

>  <Molecule Name>
BTM05185

>  <Molecule Name 2>
BTM05185

>  <InChI>
InChI=1S/C11H10N2O3/c14-10(15)6-13-11(16)8-5-12-9-4-2-1-3-7(8)9/h1-5,12H,6H2,(H,13,16)(H,14,15)

>  <InChiKey>
QBGTUKHXPABEHI-UHFFFAOYSA-N

>  <SMILES>
C(=O)(C=1C=2C(NC1)=CC=CC2)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H10N2O3

>  <Major_Isotope_Mass>
218.069142

>  <ALogP>
0.9006

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05185

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)C=1C=2C(NC1)=CC=CC2

>  <Precursor_InChI>
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

>  <Precursor_InChIKey>
KMAKOBLIOCQGJP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
161.0476

>  <Dataset Name>
Metabolites_biotransformer_679_687_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 80 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5402 -4.2443 0.0 0
M  V30 2 C 8.1709 -3.1319 0.0 0
M  V30 3 O 7.186 -3.6494 0.0 0
M  V30 4 C 8.8695 -2.7253 0.0 0
M  V30 5 C 6.2161 -3.3873 0.0 0
M  V30 6 C 9.3271 -1.8361 0.0 0
M  V30 7 C 9.4107 -3.5662 0.0 0
M  V30 8 C 5.0264 -2.6858 0.0 0
M  V30 9 N 10.3259 -1.7878 0.0 0
M  V30 10 C 9.3835 -0.8377 0.0 0
M  V30 11 C 10.4096 -3.5179 0.0 0
M  V30 12 O 5.417 -1.8065 0.0 0
M  V30 13 C 4.0317 -2.5833 0.0 0
M  V30 14 C 4.7221 -3.5218 0.0 0
M  V30 15 C 10.8672 -2.6287 0.0 0
M  V30 16 C 9.0289 0.0972 0.0 0
M  V30 17 C 4.6869 -1.1038 0.0 0
M  V30 18 C 2.7627 -2.0836 0.0 0
M  V30 19 C 3.8218 -1.6055 0.0 0
M  V30 20 C 8.3246 0.8072 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 5.3555 -0.4682 0.0 0
M  V30 23 O 1.8759 -2.7089 0.0 0
M  V30 24 C 2.6071 -1.0386 0.0 0
M  V30 25 O 3.0109 -1.2464 0.0 0
M  V30 26 C 7.3925 1.1693 0.0 0
M  V30 27 C 8.8727 1.6436 0.0 0
M  V30 28 C 3.5623 0.4173 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 O 6.2868 -0.8325 0.0 0
M  V30 31 C 5.2907 0.5296 0.0 0
M  V30 32 C 5.5918 -1.3785 0.0 0
M  V30 33 C 2.0946 -3.6817 0.0 0
M  V30 34 O 1.7461 -0.7631 0.0 0
M  V30 35 C 2.0996 -1.79 0.0 0
M  V30 36 O 7.5529 2.1564 0.0 0
M  V30 37 O 6.3937 1.121 0.0 0
M  V30 38 O 2.7069 0.9353 0.0 0
M  V30 39 C 4.3941 0.9724 0.0 0
M  V30 40 O 1.7236 -0.3425 0.0 0
M  V30 41 C 6.4369 -1.8212 0.0 0
M  V30 42 O 3.0172 -4.0674 0.0 0
M  V30 43 C 1.2992 -4.2878 0.0 0
M  V30 44 C 0.8828 -1.2511 0.0 0
M  V30 45 O 2.3168 -2.8312 0.0 0
M  V30 46 C 1.2887 -1.4309 0.0 0
M  V30 47 C 2.7278 1.9351 0.0 0
M  V30 48 O 4.3293 1.9703 0.0 0
M  V30 49 C 0.866 0.0 0.0 0
M  V30 50 O 5.6657 -2.45 0.0 0
M  V30 51 C 7.3682 -2.1855 0.0 0
M  V30 52 O 1.0405 -2.2681 0.0 0
M  V30 53 C 0.0214 -0.9015 0.0 0
M  V30 54 O 3.6041 2.4169 0.0 0
M  V30 55 C 1.8724 2.4531 0.0 0
M  V30 56 C 5.161 2.5254 0.0 0
M  V30 57 O 0.866 1.0 0.0 0
M  V30 58 C -0.0034 -0.4348 0.0 0
M  V30 59 C 5.7523 -3.4908 0.0 0
M  V30 60 O 8.1493 -1.5612 0.0 0
M  V30 61 C 7.4639 -3.0707 0.0 0
M  V30 62 O 6.0577 2.0826 0.0 0
M  V30 63 C 5.0962 3.5233 0.0 0
M  V30 64 C 5.0247 -4.0585 0.0 0
M  V30 65 C 6.7151 -3.8583 0.0 0
M  V30 66 O 8.5161 -3.5428 0.0 0
M  V30 67 C 5.928 4.0784 0.0 0
M  V30 68 C 4.1996 3.9661 0.0 0
M  V30 69 O 4.0934 -3.6942 0.0 0
M  V30 70 O 5.1748 -5.0472 0.0 0
M  V30 71 O 6.8872 -4.7872 0.0 0
M  V30 72 C 5.8631 5.0763 0.0 0
M  V30 73 C 4.1347 4.964 0.0 0
M  V30 74 C 4.9665 5.5191 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 21 29
M  V30 29 1 22 30
M  V30 30 1 22 31
M  V30 31 1 22 32
M  V30 32 1 23 33
M  V30 33 1 24 34
M  V30 34 1 25 35
M  V30 35 2 26 36
M  V30 36 1 26 37
M  V30 37 1 28 38
M  V30 38 1 28 39
M  V30 39 1 29 40
M  V30 40 1 30 41
M  V30 41 2 33 42
M  V30 42 1 33 43
M  V30 43 1 34 44
M  V30 44 2 35 45
M  V30 45 1 35 46
M  V30 46 1 38 47
M  V30 47 1 39 48
M  V30 48 1 40 49
M  V30 49 1 41 50
M  V30 50 1 41 51
M  V30 51 2 44 52
M  V30 52 1 44 53
M  V30 53 2 47 54
M  V30 54 1 47 55
M  V30 55 1 48 56
M  V30 56 2 49 57
M  V30 57 1 49 58
M  V30 58 1 50 59
M  V30 59 1 51 60
M  V30 60 1 51 61
M  V30 61 2 56 62
M  V30 62 1 56 63
M  V30 63 1 59 64
M  V30 64 1 59 65
M  V30 65 1 61 66
M  V30 66 2 63 67
M  V30 67 1 63 68
M  V30 68 2 64 69
M  V30 69 1 64 70
M  V30 70 1 65 71
M  V30 71 1 67 72
M  V30 72 2 68 73
M  V30 73 2 72 74
M  V30 74 1 11 15
M  V30 75 1 17 19
M  V30 76 1 21 24
M  V30 77 1 31 37
M  V30 78 1 31 39
M  V30 79 1 61 65
M  V30 80 1 73 74
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
geHV@L@@A@AAhZCKdKDRi\iQkuFsUavz}AHtVNQQJIQJQKJEQQJJJQIJZIFIPiJFFIQJNF[QQYUPxBIBgQxR^LcpDSIZ`bJbjjjjjjfjffjiffjZhF`Bj`@@@ !BaYuC_ci]ATI\_hV]QjPzW]kBNevh_nYx@sZEgUs~Vga~WDHEvdI~WDHEWSiBNgx[ATI\?dHzATIi_DHzYgq]AWxdP`U\_ciBMPABATM~[AQ~PutzS}qBNgyCpiqPw@UBZ[p|TUtE_es\TZVhnNtzPdM~RiIf_XhR_dMBNkT@OEG\TWy\PhVCSdjRRiIBNdHzPhT

>  <Molecule Name>
BTM05186

>  <Molecule Name 2>
BTM05186

>  <InChI>
InChI=1S/C49H57NO24/c1-21-16-17-29-28(15-12-18-50-29)44(63)65-19-46(7)30-34(66-23(3)52)39(68-25(5)54)48(20-64-22(2)51)40(69-26(6)55)36(70-43(62)27-13-10-9-11-14-27)38(72-42(21)61)47(8,49(48,74-46)37(30)67-24(4)53)73-45-33(58)31(56)32(57)35(71-45)41(59)60/h9-15,18,21,30-40,45,56-58H,16-17,19-20H2,1-8H3,(H,59,60)

>  <InChiKey>
FWWUANRYOLLJLB-UHFFFAOYSA-N

>  <SMILES>
O1C23C4(C(OC(=O)C)C(OC(=O)C)C(C2OC(=O)C)C1(COC(=O)C5=C(N=CC=C5)CCC(C(OC(C3(OC6OC(C(O)=O)C(C(C6O)O)O)C)C(OC(=O)C7=CC=CC=C7)C4OC(=O)C)=O)C)C)COC(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H57NO24

>  <Major_Isotope_Mass>
1043.327052

>  <ALogP>
-0.5741

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05186

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZOCKGJZEUVPPPI-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C23C4(C(OC(=O)C)C(OC(=O)C)C(C2OC(=O)C)C1(COC(=O)C5=C(N=CC=C5)CCC(C(OC(C3(O)C)C(OC(=O)C6=CC=CC=C6)C4OC(=O)C)=O)C)C)COC(=O)C

>  <Precursor_InChI>
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3

>  <Precursor_InChIKey>
ZOCKGJZEUVPPPI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
867.2949

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -9.7499 0.0 0
M  V30 2 C 9.0932 -8.9999 0.0 0
M  V30 3 O 7.7942 -9.7499 0.0 0
M  V30 4 C 9.0932 -7.4999 0.0 0
M  V30 5 O 7.7942 -6.7499 0.0 0
M  V30 6 C 10.3923 -6.7499 0.0 0
M  V30 7 C 7.7942 -5.2499 0.0 0
M  V30 8 O 11.6913 -7.4999 0.0 0
M  V30 9 C 10.3923 -5.2499 0.0 0
M  V30 10 O 6.4951 -4.4999 0.0 0
M  V30 11 C 9.0932 -4.4999 0.0 0
M  V30 12 O 11.6913 -4.4999 0.0 0
M  V30 13 C 6.4951 -2.9999 0.0 0
M  V30 14 O 9.0932 -2.9999 0.0 0
M  V30 15 C 5.1961 -2.25 0.0 0
M  V30 16 C 7.7942 -2.2499 0.0 0
M  V30 17 O 3.8971 -3.0 0.0 0
M  V30 18 C 5.1961 -0.7499 0.0 0
M  V30 19 C 7.7942 -0.7499 0.0 0
M  V30 20 C 3.8971 -4.5 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0
M  V30 23 C 6.4951 1.5 0.0 0
M  V30 24 N 3.8971 1.5 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 C 5.1961 2.25 0.0 0
M  V30 27 C 7.7942 2.25 0.0 0
M  V30 28 C 2.598 2.2499 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 C 5.1961 3.75 0.0 0
M  V30 31 C 7.7942 3.75 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 C 0.0 -0.75 0.0 0
M  V30 34 C 6.4951 4.5 0.0 0
M  V30 35 C 3.8971 4.4999 0.0 0
M  V30 36 C 6.4951 6.0 0.0 0
M  V30 37 C 3.8971 5.9999 0.0 0
M  V30 38 C 5.1961 6.75 0.0 0
M  V30 39 O 2.7823 7.0036 0.0 0
M  V30 40 O 4.8842 8.2172 0.0 0
M  V30 41 C 3.3925 8.374 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 30 35
M  V30 35 2 34 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 9 11
M  V30 42 1 19 21
M  V30 43 1 24 26
M  V30 44 1 31 34
M  V30 45 2 37 38
M  V30 46 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiWXM@@N`DBNIMK@of^\bfbTTrVfbRaTTRRtTjRRDTRJzf^aIiyEZjjj``bjB`X@Jh``@@ !BBCvH_Gx?u{vHOWy?bGr~os^}bCtHOS]|_c|woWx@_c|w_C]|BKu~@C^}MwsW_Gx?u{u~@C^}M{tw_M]|Mwq~Owx@M{tw_C]|M{woI^?jdq`

>  <Molecule Name>
BTM05187

>  <Molecule Name 2>
BTM05187

>  <InChI>
InChI=1S/C29H29NO11/c1-12(31)8-17-21-14(15-5-4-13-9-19-20(39-11-38-19)10-16(13)22(15)30(17)2)6-7-18(26(21)37-3)40-29-25(34)23(32)24(33)27(41-29)28(35)36/h4-7,9-10,17,23-25,27,29,32-34H,8,11H2,1-3H3,(H,35,36)

>  <InChiKey>
CNRZLCHPYXTZSL-UHFFFAOYSA-N

>  <SMILES>
CN1C(CC(C)=O)C2=C(C=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2OC)C4=CC=C5C(C=C6OCOC6=C5)=C14

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H29NO11

>  <Major_Isotope_Mass>
567.174061

>  <ALogP>
2.0831

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05187

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UTNGZOZDCCIQFH-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN1C(CC(C)=O)C2=C(C=CC(O)=C2OC)C3=CC=C4C(C=C5OCOC5=C4)=C13

>  <Precursor_InChI>
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3

>  <Precursor_InChIKey>
UTNGZOZDCCIQFH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
391.1419

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.7195 -1.3848 0.0 0
M  V30 2 C 3.5116 -0.4067 0.0 0
M  V30 3 O 4.1807 0.3364 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 3.6807 1.2024 0.0 0
M  V30 6 C 2.7026 0.9945 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 4.5942 0.7956 0.0 0
M  V30 9 C 3.7852 2.1969 0.0 0
M  V30 10 O 2.2026 1.8605 0.0 0
M  V30 11 O 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 5.2634 1.5388 0.0 0
M  V30 14 C 2.8717 2.6036 0.0 0
M  V30 15 C 4.7634 2.4048 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 O 3.0674 3.6526 0.0 0
M  V30 18 C 4.79 3.4715 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C 3.981 4.0593 0.0 0
M  V30 22 C 5.6866 3.9144 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O 5.7514 4.9123 0.0 0
M  V30 27 O 6.5184 3.3593 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 C 7.415 3.8022 0.0 0
M  V30 32 O -2.598 1.0 0.0 0
M  V30 33 O -3.4641 -0.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 5 6
M  V30 35 1 10 14
M  V30 36 1 13 15
M  V30 37 2 18 21
M  V30 38 1 25 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPK@@@DIE@dnieko`X\bbTTRbTqRbRTtTvTQEDeacdQPqsUUUMUUUSUSUS@@@ !BbxS_tRX`cSAW?CCRFQ}W?HtpfNNN`M?QFRC[bsCRk~joz`x@fFO[b}nKLEKQwuBRIa~ozhz@fFLXX}nKqzppTcAR

>  <Molecule Name>
BTM05188

>  <Molecule Name 2>
BTM05188

>  <InChI>
InChI=1S/C21H24O13/c1-6(31-20-13(24)11(22)12(23)14(32-20)16(25)26)9-15-21(34-18(9)28)4-3-7-8(17(27)29-2)5-30-19(33-15)10(7)21/h3-7,9-15,19-20,22-24H,1-2H3,(H,25,26)

>  <InChiKey>
DHEUKGSHUKGVGK-UHFFFAOYSA-N

>  <SMILES>
CC(C1C2C3(C=CC4C(=COC(C43)O2)C(=O)OC)OC1=O)OC5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H24O13

>  <Major_Isotope_Mass>
484.121691

>  <ALogP>
-3.058

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05188

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMYLCIMGXGYTTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1C2C3(C=CC4C(=COC(C43)O2)C(=O)OC)OC1=O)O

>  <Precursor_InChI>
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3

>  <Precursor_InChIKey>
RMYLCIMGXGYTTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.0896

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.3537 2.7206 0.0 0
M  V30 2 O 7.3516 2.7854 0.0 0
M  V30 3 O 5.3558 2.6558 0.0 0
M  V30 4 O 6.2889 3.7185 0.0 0
M  V30 5 O 6.4185 1.7227 0.0 0
M  V30 6 C 5.3923 4.1613 0.0 0
M  V30 7 C 4.5605 3.6063 0.0 0
M  V30 8 C 5.3275 5.1592 0.0 0
M  V30 9 C 3.6225 3.953 0.0 0
M  V30 10 C 4.5206 2.6071 0.0 0
M  V30 11 O 3.3516 4.9156 0.0 0
M  V30 12 O 3.0029 3.168 0.0 0
M  V30 13 O 5.0757 1.7752 0.0 0
M  V30 14 C 3.558 2.3362 0.0 0
M  V30 15 C 4.4561 0.9903 0.0 0
M  V30 16 C 2.62 2.6829 0.0 0
M  V30 17 C 3.5181 1.337 0.0 0
M  V30 18 O 4.3287 -0.069 0.0 0
M  V30 19 C 2.0004 1.898 0.0 0
M  V30 20 C 2.5555 1.0662 0.0 0
M  V30 21 C 3.4434 -0.5341 0.0 0
M  V30 22 C 2.598 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 12 14
M  V30 27 1 15 17
M  V30 28 1 19 20
M  V30 29 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
few@j@HHpQVcQzL@QddatTtTJbRVrfuYpTyKUZjijjfjZjP@@ !BnGTyi?sde|{Hd_sdR`\EFDa~Iskd?NQ}Na`@e@TXRGzhynS|Na`zFJcfNaac]JcfNa`

>  <Molecule Name>
BTM05189

>  <Molecule Name 2>
BTM05189

>  <InChI>
InChI=1S/C15H16O10S/c1-6(25-26(18,19)20)9-11-15(24-13(9)17)4-3-7-8(12(16)21-2)5-22-14(23-11)10(7)15/h3-7,9-11,14H,1-2H3,(H,18,19,20)

>  <InChiKey>
ZDVCYPUFONSMTA-UHFFFAOYSA-N

>  <SMILES>
CC(C1C2C3(C=CC4C(=COC(C43)O2)C(=O)OC)OC1=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H16O10S

>  <Major_Isotope_Mass>
388.046418

>  <ALogP>
-1.4621

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05189

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RMYLCIMGXGYTTK-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(C1C2C3(C=CC4C(=COC(C43)O2)C(=O)OC)OC1=O)O

>  <Precursor_InChI>
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3

>  <Precursor_InChIKey>
RMYLCIMGXGYTTK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.0896

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3092 -0.7318 0.0 0
M  V30 2 C 3.3147 -0.8364 0.0 0
M  V30 3 O 2.8147 -1.7024 0.0 0
M  V30 4 C 2.6455 -0.0932 0.0 0
M  V30 5 C 1.8365 -1.4945 0.0 0
M  V30 6 C 1.4814 0.7428 0.0 0
M  V30 7 C 1.8378 -0.5242 0.0 0
M  V30 8 C 0.5303 -0.9044 0.0 0
M  V30 9 O 2.2568 1.3743 0.0 0
M  V30 10 C 0.6438 0.1241 0.0 0
M  V30 11 C 1.0747 1.6564 0.0 0
M  V30 12 C 1.0134 -0.0152 0.0 0
M  V30 13 O -0.4641 -1.0089 0.0 0
M  V30 14 C -0.1277 0.5737 0.0 0
M  V30 15 C 1.4563 -0.4368 0.0 0
M  V30 16 O 0.4869 2.4654 0.0 0
M  V30 17 C 0.0801 1.5518 0.0 0
M  V30 18 C 0.8466 0.9913 0.0 0
M  V30 19 C -0.0022 -0.4789 0.0 0
M  V30 20 C -0.8708 -0.0953 0.0 0
M  V30 21 O -0.9937 1.0737 0.0 0
M  V30 22 C -1.8597 0.5737 0.0 0
M  V30 23 O -1.8597 -0.4262 0.0 0
M  V30 24 C -2.7258 1.0737 0.0 0
M  V30 25 C -2.7258 -0.9262 0.0 0
M  V30 26 O -2.7258 2.0737 0.0 0
M  V30 27 C -3.5918 0.5737 0.0 0
M  V30 28 C -2.7258 -1.9262 0.0 0
M  V30 29 C -3.5918 -0.4262 0.0 0
M  V30 30 O -4.4578 1.0737 0.0 0
M  V30 31 O -1.8597 -2.4262 0.0 0
M  V30 32 O -3.5918 -2.4262 0.0 0
M  V30 33 O -4.4578 -0.9262 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 7
M  V30 34 1 8 10
M  V30 35 1 14 17
M  V30 36 1 14 20
M  V30 37 1 16 17
M  V30 38 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVPC@@@DACOBfikgo`RaHQHQHaDrDaHQARDRDcDaBFNIK@kLo@ecfjjjjijjjjZjj@@@ !BKKFJBwcLTBh|fgyS^Dk]RcsE]bq?D|qnXcKUWPZ\sFxCfgy_]bqbLfriXcIvDvrikPvlj^Hr]aMvDwDl[JeljP

>  <Molecule Name>
BTM05190

>  <Molecule Name 2>
BTM05190

>  <InChI>
InChI=1S/C21H26O12/c1-5(2)6-7-17(27)30-11(6)13-19(3)20(4-29-13,14-15(32-14)21(7,19)28)33-18-10(24)8(22)9(23)12(31-18)16(25)26/h6-15,18,22-24,28H,1,4H2,2-3H3,(H,25,26)

>  <InChiKey>
RAFYBLMVPFPUIF-UHFFFAOYSA-N

>  <SMILES>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24O)O5)OC6OC(C(O)=O)C(C(C6O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26O12

>  <Major_Isotope_Mass>
470.142426

>  <ALogP>
-2.4773

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05190

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24O)O5)O

>  <Precursor_InChI>
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3

>  <Precursor_InChIKey>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1103

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.1041 2.6674 0.0 0
M  V30 2 C 2.5556 1.7752 0.0 0
M  V30 3 O 3.5429 1.6161 0.0 0
M  V30 4 C 2.0992 0.8854 0.0 0
M  V30 5 C 3.6966 0.628 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.86 0.3166 0.0 0
M  V30 8 C 3.6099 -0.8026 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 2.6007 -1.0624 0.0 0
M  V30 11 C 1.023 -1.2051 0.0 0
M  V30 12 C 2.7271 -0.6899 0.0 0
M  V30 13 O 4.0614 -1.6949 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.4626 -1.9436 0.0 0
M  V30 16 C 2.7312 -0.0077 0.0 0
M  V30 17 O 0.476 -2.0423 0.0 0
M  V30 18 C 1.4745 -2.0974 0.0 0
M  V30 19 C 1.7256 -1.1816 0.0 0
M  V30 20 C 3.4018 -1.4518 0.0 0
M  V30 21 C 3.3524 -2.4 0.0 0
M  V30 22 O 0.0 -1.4999 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 O 2.3035 -2.9309 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O -0.866 1.0 0.0 0
M  V30 27 C -1.732 -0.5 0.0 0
M  V30 28 C -0.866 -2.9999 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -2.598 0.0 0.0 0
M  V30 31 O 0.0 -3.5 0.0 0
M  V30 32 O -1.732 -3.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 14 23
M  V30 23 1 15 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 7
M  V30 34 1 8 10
M  V30 35 1 15 18
M  V30 36 1 15 21
M  V30 37 1 17 18
M  V30 38 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVPC@@@DAC@jnikgo`RaHQHQHaDQHRDaDaARLcDaBFNIGHgB`hecfjjjjjZjjjZjj@@@ !BvlJYmHaVvEH|ehtJiAkaFpy\p`U?y]HJxfV\{lL^OLgRBcECRtsBAWqFhTN\{nIeOUebYPIFhTNap~z\xfWbYP

>  <Molecule Name>
BTM05191

>  <Molecule Name 2>
BTM05191

>  <InChI>
InChI=1S/C21H26O12/c1-5(2)6-7-17(27)30-11(6)13-19(3)20(28,4-29-13)14-15(32-14)21(7,19)33-18-10(24)8(22)9(23)12(31-18)16(25)26/h6-15,18,22-24,28H,1,4H2,2-3H3,(H,25,26)

>  <InChiKey>
DOCAFEPZSWVXSD-UHFFFAOYSA-N

>  <SMILES>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24OC6OC(C(O)=O)C(C(C6O)O)O)O5)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H26O12

>  <Major_Isotope_Mass>
470.142426

>  <ALogP>
-2.4773

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05191

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24O)O5)O

>  <Precursor_InChI>
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3

>  <Precursor_InChIKey>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1103

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7372 3.0877 0.0 0
M  V30 5 C 6.1191 3.0877 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.093 2.1532 0.0 0
M  V30 8 C 7.3344 4.0379 0.0 0
M  V30 9 C 9.1634 3.2298 0.0 0
M  V30 10 O 5.1681 2.7787 0.0 0
M  V30 11 C 6.4282 4.0388 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 7.7372 4.9898 0.0 0
M  V30 15 C 8.2273 4.0388 0.0 0
M  V30 16 C 10.1145 3.5388 0.0 0
M  V30 17 C 8.6515 4.0388 0.0 0
M  V30 18 O 5.4282 4.0388 0.0 0
M  V30 19 C 6.1191 4.9898 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 O 6.9282 5.5776 0.0 0
M  V30 24 C 9.1634 4.8478 0.0 0
M  V30 25 O 10.9235 2.951 0.0 0
M  V30 26 O 10.1145 4.5388 0.0 0
M  V30 27 C 7.7494 4.083 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 C 3.4641 -0.5 0.0 0
M  V30 30 C 8.6602 -0.5 0.0 0
M  V30 31 C 7.0632 4.8877 0.0 0
M  V30 32 C 7.0632 3.1899 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 9 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23
M  V30 23 1 14 24
M  V30 24 2 16 25
M  V30 25 1 16 26
M  V30 26 1 17 27
M  V30 27 2 20 28
M  V30 28 1 20 29
M  V30 29 1 22 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 11
M  V30 42 1 17 24
M  V30 43 1 19 23
M  V30 44 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\CH@MJjVIHbfaimlR^QP@cIEDiEEMEMDhihcLydUEKNE@ndfnijjjjjjijZZZijZj@@@ !BXcHcyfqqXZqmCUW]fgrZ_WvZw@XcygYcw@YBuZp{KGxMXii|[Pt\jVtMXZqJN{Ec]Hh@XwYcH~YvXwxSjHImCVtMH~XcygYc\VqmCWYcH~X

>  <Molecule Name>
BTM05192

>  <Molecule Name 2>
BTM05192

>  <InChI>
InChI=1S/C25H35N3O12S/c1-9(2)14-15-22(36)40-16(14)18-23(3)24(37,8-39-18)17(32)19(25(15,23)38)41-7-11(20(33)27-6-13(30)31)28-12(29)5-4-10(26)21(34)35/h10-11,14-19,32,37-38H,1,4-8,26H2,2-3H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)

>  <InChiKey>
ZBKOFEDFUMSLAU-UHFFFAOYSA-N

>  <SMILES>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C(C(C24O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H35N3O12S

>  <Major_Isotope_Mass>
601.194145

>  <ALogP>
-3.8049

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05192

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24O)O5)O

>  <Precursor_InChI>
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3

>  <Precursor_InChIKey>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1103

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7372 3.0877 0.0 0
M  V30 5 C 6.1191 3.0877 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.0462 2.1367 0.0 0
M  V30 8 C 7.4656 3.9367 0.0 0
M  V30 9 C 8.7372 3.0877 0.0 0
M  V30 10 O 5.1681 2.7787 0.0 0
M  V30 11 C 6.4282 4.0388 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 8.2372 4.6266 0.0 0
M  V30 15 C 7.1927 4.8036 0.0 0
M  V30 16 O 9.0462 4.0388 0.0 0
M  V30 17 O 5.4294 4.0884 0.0 0
M  V30 18 C 6.1225 5.4391 0.0 0
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 7.6613 5.9391 0.0 0
M  V30 23 C 6.1225 6.4391 0.0 0
M  V30 24 C 7.0474 5.2017 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 O 7.0736 6.7482 0.0 0
M  V30 29 O 5.3135 7.0269 0.0 0
M  V30 30 C 7.2831 4.284 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 9.5262 0.0 0.0 0
M  V30 33 C 6.7336 3.4294 0.0 0
M  V30 34 C 8.3483 3.954 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 32 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 11
M  V30 42 1 14 16
M  V30 43 1 22 24
M  V30 44 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\CH@MBjVIO@lamclR^QP@cIEDiEEMEheEXidedXeCKNEKOJnfmjjjjjjfjZfiijZj@@@ !BXgim^n{|paem^[wQ@hyyXhz}rgIm^gy}{oqBilirIiu|_fuyXgem^ZQaF@yzXg{}[Wi~?^`I\iT@_fuy[Wez[YKD[Wim^g{}_gqm^W{}[Wh

>  <Molecule Name>
BTM05193

>  <Molecule Name 2>
BTM05193

>  <InChI>
InChI=1S/C25H35N3O12S/c1-9(2)14-15-22(36)40-16(14)18-23(3)24(37,8-39-18)19(17(32)25(15,23)38)41-7-11(20(33)27-6-13(30)31)28-12(29)5-4-10(26)21(34)35/h10-11,14-19,32,37-38H,1,4-8,26H2,2-3H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)

>  <InChiKey>
GJVPXFMXBGYJOI-UHFFFAOYSA-N

>  <SMILES>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C(C(C24O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H35N3O12S

>  <Major_Isotope_Mass>
601.194145

>  <ALogP>
-3.8049

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05193

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=C(C)C1C2C(=O)OC1C3C4(C)C(CO3)(C5C(C24O)O5)O

>  <Precursor_InChI>
InChI=1S/C15H18O6/c1-5(2)6-7-12(16)20-8(6)9-13(3)14(17,4-19-9)10-11(21-10)15(7,13)18/h6-11,17-18H,1,4H2,2-3H3

>  <Precursor_InChIKey>
IKTUZVAVHCTHSU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
294.1103

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 6.0 0.0 0
M  V30 2 C -1.299 4.5 0.0 0
M  V30 3 O -2.598 3.75 0.0 0
M  V30 4 C 0.0 3.75 0.0 0
M  V30 5 O 0.0 2.25 0.0 0
M  V30 6 C 1.299 4.5 0.0 0
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 O 1.299 6.0 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 2.598 2.25 0.0 0
M  V30 12 O 3.8971 4.5 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 O 3.8971 1.5 0.0 0
M  V30 15 C 1.276 -1.5385 0.0 0
M  V30 16 C -1.412 -1.2559 0.0 0
M  V30 17 C -0.0448 0.7493 0.0 0
M  V30 18 C 1.4551 -3.0278 0.0 0
M  V30 19 C 2.5401 -0.731 0.0 0
M  V30 20 C -2.3296 -0.0693 0.0 0
M  V30 21 C -1.8968 -2.6754 0.0 0
M  V30 22 C -1.4846 1.1699 0.0 0
M  V30 23 C 0.4024 -4.0963 0.0 0
M  V30 24 C -3.829 -0.1142 0.0 0
M  V30 25 C -2.5878 -4.0068 0.0 0
M  V30 26 C -1.0893 -3.9395 0.0 0
M  V30 27 C -4.0863 -4.0741 0.0 0
M  V30 28 C -3.2787 -5.3382 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 9 11
M  V30 29 1 20 22
M  V30 30 1 23 26
M  V30 31 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcAp@@HIrVkYEMDhidmIhheeKAJsUlqsZjjjjjjjjj`@@ !BnsRoyVY@xBh{MJZ@kqUfPNBjNsR{MObKYdAFp@pGK}Vpx`\Lp~\@_ax?lJvJKxBICCc@imx?

>  <Molecule Name>
BTM05194

>  <Molecule Name 2>
BTM05194

>  <InChI>
InChI=1S/C21H34O7/c1-9-7-8-21(10(2)5-6-11-13(12(9)21)20(11,3)4)28-19-16(24)14(22)15(23)17(27-19)18(25)26/h9-17,19,22-24H,5-8H2,1-4H3,(H,25,26)

>  <InChiKey>
LDLMAGNHYRUHNZ-UHFFFAOYSA-N

>  <SMILES>
CC1CCC2(C(C)CCC3C(C12)C3(C)C)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H34O7

>  <Major_Isotope_Mass>
398.230453

>  <ALogP>
-0.386

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05194

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QWRTXOOFEHOROQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1CCC2(C(C)CCC3C(C12)C3(C)C)O

>  <Precursor_InChI>
InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3

>  <Precursor_InChIKey>
QWRTXOOFEHOROQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
222.1983

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.2499 0.0 0
M  V30 2 C 3.8971 -2.9999 0.0 0
M  V30 3 C 3.8971 -4.4999 0.0 0
M  V30 4 C 5.1961 -2.2499 0.0 0
M  V30 5 C 5.1961 -5.2499 0.0 0
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 -1.4999 0.0 0
M  V30 9 C 6.4951 -4.4999 0.0 0
M  V30 10 C 7.7942 -2.2499 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 7.7942 -5.2499 0.0 0
M  V30 14 C 7.7942 -3.7499 0.0 0
M  V30 15 O 9.0932 -2.9999 0.0 0
M  V30 16 C 7.7942 -0.7499 0.0 0
M  V30 17 C 6.807 1.4672 0.0 0
M  V30 18 C 5.2816 0.8816 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 O 9.0932 -4.5 0.0 0
M  V30 21 O 7.7942 -6.75 0.0 0
M  V30 22 C 10.3923 -2.2499 0.0 0
M  V30 23 O 8.9089 0.2536 0.0 0
M  V30 24 C 6.1969 2.8375 0.0 0
M  V30 25 C 8.2988 1.624 0.0 0
M  V30 26 O 5.1961 2.2499 0.0 0
M  V30 27 O 2.598 2.25 0.0 0
M  V30 28 C 6.4951 -7.4999 0.0 0
M  V30 29 O 10.3923 -0.7499 0.0 0
M  V30 30 C 11.6913 -3.0 0.0 0
M  V30 31 C 7.3116 3.8412 0.0 0
M  V30 32 C 4.7297 3.1494 0.0 0
M  V30 33 C 8.6107 3.0912 0.0 0
M  V30 34 C 2.598 3.75 0.0 0
M  V30 35 C 11.6913 0.0 0.0 0
M  V30 36 O 11.6913 -4.4999 0.0 0
M  V30 37 C 12.9903 -2.25 0.0 0
M  V30 38 C 7.1548 5.333 0.0 0
M  V30 39 C 11.6913 1.5 0.0 0
M  V30 40 C 12.9903 -0.75 0.0 0
M  V30 41 O 14.2894 -2.9999 0.0 0
M  V30 42 C 8.2695 6.3367 0.0 0
M  V30 43 C 5.8558 6.083 0.0 0
M  V30 44 O 10.3923 2.25 0.0 0
M  V30 45 O 12.9903 2.2499 0.0 0
M  V30 46 O 14.2894 0.0 0.0 0
M  V30 47 O 7.6594 7.707 0.0 0
M  V30 48 C 6.1677 7.5502 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 2 13 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 2 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 22 30
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 27 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 1 30 37
M  V30 37 1 31 38
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 37 41
M  V30 41 2 38 42
M  V30 42 1 38 43
M  V30 43 2 39 44
M  V30 44 1 39 45
M  V30 45 1 40 46
M  V30 46 1 42 47
M  V30 47 2 43 48
M  V30 48 1 6 9
M  V30 49 1 11 16
M  V30 50 1 23 25
M  V30 51 1 31 33
M  V30 52 1 37 40
M  V30 53 1 47 48
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`zpG@@@GLbfieclQ]S[W\bbTbRfbbbTrTtrfbvTUfTTVU@bgcPspIOKokSUUUUSTsUUUUTsTuU@@@ !Be?rWoWy@e?rW?Lc|rKu~PGy@_dCHoQ|ieYBW?Lc|QMRpc\`Bl?bUswy@IjC@chvp_dCHoQ|iROpW@bZ`uEmDuLc|_dAWO[x@lMIH@a\Be?rfhJ`}rKu~PKy@pDzDm@

>  <Molecule Name>
BTM05195

>  <Molecule Name 2>
BTM05195

>  <InChI>
InChI=1S/C34H42O14/c1-14-16(15-8-10-45-13-15)11-17-21(14)34(4)18(12-20(36)43-5)33(3)19(35)7-9-32(2,31(42)44-6)27(33)26(28(34)46-17)48-30-24(39)22(37)23(38)25(47-30)29(40)41/h7-10,13,16-18,22-28,30,37-39H,11-12H2,1-6H3,(H,40,41)

>  <InChiKey>
QDZJEUXBLJPOTO-UHFFFAOYSA-N

>  <SMILES>
CC=1C(CC2C1C3(C)C(CC(=O)OC)C4(C)C(C=CC(C)(C4C(C3O2)OC5OC(C(O)=O)C(C(C5O)O)O)C(=O)OC)=O)C=6C=COC6

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H42O14

>  <Major_Isotope_Mass>
674.257456

>  <ALogP>
-0.0797

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05195

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTBHKOAPXBDFPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1C(CC2C1C3(C)C(CC(=O)OC)C4(C)C(C=CC(C)(C4C(C3O2)O)C(=O)OC)=O)C=5C=COC5

>  <Precursor_InChI>
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3

>  <Precursor_InChIKey>
CTBHKOAPXBDFPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
498.2253

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 -1.4999 0.0 0
M  V30 2 O 6.4282 -0.6339 0.0 0
M  V30 3 O 7.4282 -2.366 0.0 0
M  V30 4 O 6.0621 -1.9999 0.0 0
M  V30 5 O 7.7942 -0.9999 0.0 0
M  V30 6 C 5.1961 -1.4999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 -3.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 O 5.9392 0.1691 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 5.1961 -3.4999 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 4.3301 -4.0 0.0 0
M  V30 16 C 2.598 -2.0 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 C 2.598 -1.0 0.0 0
M  V30 19 C 5.5325 1.0826 0.0 0
M  V30 20 C 4.538 0.9781 0.0 0
M  V30 21 C 3.5211 0.5877 0.0 0
M  V30 22 O 6.0621 -2.9999 0.0 0
M  V30 23 O 5.1961 -4.5 0.0 0
M  V30 24 C 2.598 -3.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 5.7404 2.0608 0.0 0
M  V30 28 C 4.1313 1.8916 0.0 0
M  V30 29 C 4.3301 -5.0 0.0 0
M  V30 30 C 2.598 1.0 0.0 0
M  V30 31 C 4.8744 2.5608 0.0 0
M  V30 32 C 3.1531 2.0996 0.0 0
M  V30 33 O 3.4641 1.4999 0.0 0
M  V30 34 O 1.732 1.5 0.0 0
M  V30 35 C 4.7699 3.5553 0.0 0
M  V30 36 C 1.732 2.4999 0.0 0
M  V30 37 C 5.513 4.2244 0.0 0
M  V30 38 C 3.9038 4.0553 0.0 0
M  V30 39 O 5.1063 5.138 0.0 0
M  V30 40 C 4.1118 5.0334 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 1 10 17
M  V30 17 1 10 18
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 1 12 21
M  V30 21 2 13 22
M  V30 22 1 13 23
M  V30 23 2 14 24
M  V30 24 2 16 25
M  V30 25 1 17 26
M  V30 26 1 19 27
M  V30 27 2 20 28
M  V30 28 1 23 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 1 12 17
M  V30 41 1 16 24
M  V30 42 1 19 20
M  V30 43 1 28 31
M  V30 44 1 39 40
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPMH@HDLBEJfa`XVP@cIIChhhiEHeEEedRehbiehEyteel|srmUUUUUSKSUMSSUP@@ !Brb}@Egx@u{vH@gx@bKwW@h`BIi~H@e|V_`BUKwx@bKvH@hCQaDoPToM{eQBH@h`Bb@JDRxCQWqZHoX`BUHQ~Oxc|tDvHoRZ_r@J@t_`K

>  <Molecule Name>
BTM05196

>  <Molecule Name 2>
BTM05196

>  <InChI>
InChI=1S/C28H34O11S/c1-14-16(15-8-10-37-13-15)11-17-21(14)28(4)18(12-20(30)35-5)27(3)19(29)7-9-26(2,25(31)36-6)23(27)22(24(28)38-17)39-40(32,33)34/h7-10,13,16-18,22-24H,11-12H2,1-6H3,(H,32,33,34)

>  <InChiKey>
UMRVNDFHEBLFNP-UHFFFAOYSA-N

>  <SMILES>
CC=1C(CC2C1C3(C)C(CC(=O)OC)C4(C)C(C=CC(C)(C4C(C3O2)OS(O)(=O)=O)C(=O)OC)=O)C=5C=COC5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H34O11S

>  <Major_Isotope_Mass>
578.182183

>  <ALogP>
1.5162

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05196

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CTBHKOAPXBDFPX-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC=1C(CC2C1C3(C)C(CC(=O)OC)C4(C)C(C=CC(C)(C4C(C3O2)O)C(=O)OC)=O)C=5C=COC5

>  <Precursor_InChI>
InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3

>  <Precursor_InChIKey>
CTBHKOAPXBDFPX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
498.2253

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.5 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.0621 0.9999 0.0 0
M  V30 6 C 4.3301 0.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 6.9282 1.4999 0.0 0
M  V30 10 O 3.4641 1.4999 0.0 0
M  V30 11 O 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 C 3.4641 2.4999 0.0 0
M  V30 14 C 2.598 -1.9999 0.0 0
M  V30 15 O 2.598 2.9999 0.0 0
M  V30 16 C 4.3301 3.0 0.0 0
M  V30 17 C 2.598 -2.9999 0.0 0
M  V30 18 C 2.598 3.9999 0.0 0
M  V30 19 O 5.1961 2.5 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 3.4641 -3.5 0.0 0
M  V30 22 C 1.732 -3.5 0.0 0
M  V30 23 C 1.732 4.4999 0.0 0
M  V30 24 C 3.4641 4.4999 0.0 0
M  V30 25 O 5.1961 4.5 0.0 0
M  V30 26 O 0.866 3.9999 0.0 0
M  V30 27 O 1.732 5.4999 0.0 0
M  V30 28 O 3.4641 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 6 8
M  V30 29 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcw@h@@HdirQsWoHheEDh\hdhhicESf^mSMMUUUUMT@@ !BbGvH@gx?bKvHo]]}_c~H?Gx?_c?W@hb}uwwp?G{_upJHo]]}|GwW_Wx@bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM05197

>  <Molecule Name 2>
BTM05197

>  <InChI>
InChI=1S/C18H24O10/c1-7(2)4-5-9(19)11-10(6-8(3)26-17(11)25)27-18-14(22)12(20)13(21)15(28-18)16(23)24/h6-7,12-15,18,20-22H,4-5H2,1-3H3,(H,23,24)

>  <InChiKey>
BGONNBZNMUUINT-UHFFFAOYSA-N

>  <SMILES>
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H24O10

>  <Major_Isotope_Mass>
400.136947

>  <ALogP>
0.0412

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05197

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AJFJTORMMHWKFW-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O

>  <Precursor_InChI>
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3

>  <Precursor_InChIKey>
AJFJTORMMHWKFW-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
224.1048

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 O 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 O -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.75 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C -1.299 -3.0 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.25 0.0 0
M  V30 12 O -1.299 -4.5 0.0 0
M  V30 13 C -5.1961 -0.75 0.0 0
M  V30 14 O -3.8971 -3.0 0.0 0
M  V30 15 C -6.4952 0.0 0.0 0
M  V30 16 C -5.1961 -2.25 0.0 0
M  V30 17 C -6.4952 1.5 0.0 0
M  V30 18 C -7.7942 -0.75 0.0 0
M  V30 19 C -6.4952 -3.0 0.0 0
M  V30 20 O -5.1961 2.25 0.0 0
M  V30 21 C -7.7942 2.25 0.0 0
M  V30 22 C -7.7942 -2.25 0.0 0
M  V30 23 O -6.4952 -4.5 0.0 0
M  V30 24 C -9.0932 -3.0 0.0 0
M  V30 25 C -7.7942 -5.25 0.0 0
M  V30 26 C -9.0932 -4.5 0.0 0
M  V30 27 C -8.5442 -6.549 0.0 0
M  V30 28 C -7.0442 -6.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 9 11
M  V30 29 1 19 22
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoAH@@HIrVkY[dTtRbfRttRbQRTDiMQsZjjj``XjZb@@ !Bu?q~@M^}_c}W@c]}o`@woWx?UpKW?M^}u{u~O}\BbKwWo]^}_c~H?M_|upKWo]^}u?q_JYTP

>  <Molecule Name>
BTM05198

>  <Molecule Name 2>
BTM05198

>  <InChI>
InChI=1S/C19H22O9/c1-8(20)10-6-9-4-5-19(2,3)28-11(9)7-12(10)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-7,13-16,18,21-23H,1-3H3,(H,24,25)

>  <InChiKey>
HVLGGXBIFJUZDG-UHFFFAOYSA-N

>  <SMILES>
O1C(C=CC=2C1=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C(C2)C(=O)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22O9

>  <Major_Isotope_Mass>
394.126382

>  <ALogP>
0.5425

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05198

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SVUVYHFYZBCYRF-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C=CC=2C1=CC(O)=C(C2)C(=O)C)(C)C

>  <Precursor_InChI>
InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3

>  <Precursor_InChIKey>
SVUVYHFYZBCYRF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
218.0942

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 3.75 0.0 0
M  V30 2 C 10.3923 2.25 0.0 0
M  V30 3 O 9.0932 1.5 0.0 0
M  V30 4 C 11.6913 1.5 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 C 7.7942 -2.25 0.0 0
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 C 5.1961 -0.75 0.0 0
M  V30 13 O 6.6795 -3.2536 0.0 0
M  V30 14 C 9.0932 -3.0 0.0 0
M  V30 15 O 11.6913 -3.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 7.2896 -4.624 0.0 0
M  V30 18 C 8.7814 -4.4672 0.0 0
M  V30 19 C 12.9903 -2.25 0.0 0
M  V30 20 O 3.8971 1.5 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 1.299 0.0 0.0 0
M  V30 23 C 1.848 -2.049 0.0 0
M  V30 24 C 3.348 -2.049 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0
M  V30 26 O 0.0 -2.25 0.0 0
M  V30 27 C -1.299 0.0 0.0 0
M  V30 28 C -1.299 -3.0 0.0 0
M  V30 29 O -1.299 1.5 0.0 0
M  V30 30 C -2.598 -0.75 0.0 0
M  V30 31 C -1.299 -4.5 0.0 0
M  V30 32 C -2.598 -2.25 0.0 0
M  V30 33 O -3.8971 0.0 0.0 0
M  V30 34 O 0.0 -5.25 0.0 0
M  V30 35 O -2.598 -5.25 0.0 0
M  V30 36 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 6 8
M  V30 37 1 11 14
M  V30 38 2 17 18
M  V30 39 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^PK@@@DACGLjic`XT\\bbRfbRbRRT\bLRbfTUGBe`TUwsTaAQUUUUUUMPp@@ !BbOsHOWx@b@KH@db}_`A~Ox`Bb@JH_^Ceo`A~@Gx?KIa`Fm\Bu{vHoWx?RaA@JXa}|Oq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM05199

>  <Molecule Name 2>
BTM05199

>  <InChI>
InChI=1S/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)

>  <InChiKey>
KDOXXTHMQQQVIG-UHFFFAOYSA-N

>  <SMILES>
O(CC(O)C(OC1OC(C(O)=O)C(C(C1O)O)O)(C)C)C2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26O13

>  <Major_Isotope_Mass>
510.137341

>  <ALogP>
0.5555

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05199

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)C(O)(C)C)C1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3

>  <Precursor_InChI>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

>  <Precursor_InChIKey>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.1052

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 -2.9999 0.0 0
M  V30 2 C 6.0621 -1.9999 0.0 0
M  V30 3 O 5.1961 -1.4999 0.0 0
M  V30 4 C 6.9282 -1.4999 0.0 0
M  V30 5 C 5.1961 -0.4999 0.0 0
M  V30 6 C 6.9282 -0.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 O 3.5869 1.6691 0.0 0
M  V30 14 C 5.1961 1.5 0.0 0
M  V30 15 O 6.9282 1.5 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 C 3.9937 2.5826 0.0 0
M  V30 18 C 4.9882 2.4781 0.0 0
M  V30 19 C 7.7942 1.0 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 1.0 0.0 0
M  V30 23 O 2.732 -1.4999 0.0 0
M  V30 24 C 1.732 -2.5 0.0 0
M  V30 25 C 0.732 -1.5 0.0 0
M  V30 26 O 0.0 1.4999 0.0 0
M  V30 27 C 1.732 1.5 0.0 0
M  V30 28 C 0.0 2.4999 0.0 0
M  V30 29 O 2.598 1.0 0.0 0
M  V30 30 C 1.732 2.5 0.0 0
M  V30 31 C -0.866 2.9999 0.0 0
M  V30 32 C 0.866 2.9999 0.0 0
M  V30 33 O 2.598 3.0 0.0 0
M  V30 34 O -1.732 2.4999 0.0 0
M  V30 35 O -0.866 3.9999 0.0 0
M  V30 36 O 0.866 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 6 8
M  V30 37 1 11 14
M  V30 38 2 17 18
M  V30 39 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^PK@@@DACGLfic`XT\\bbRfbRbRRTjdTjbfTUGBe`TUwsTaAQUUUUUUMPp@@ !BbGqHwWx@bHIH_Hb}_`A~Oxa|bGrHo^Aeo`A~@Gx?sAa`Fm]|usvHoWx?raA~Ot@iBGuWOWx?u?q~_x`}UswWoXa|_c~~Op

>  <Molecule Name>
BTM05200

>  <Molecule Name 2>
BTM05200

>  <InChI>
InChI=1S/C23H26O13/c1-23(2,30)11(34-22-15(27)13(25)14(26)19(36-22)21(28)29)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(24)35-18(9)20/h4-7,11,13-15,19,22,25-27,30H,8H2,1-3H3,(H,28,29)

>  <InChiKey>
CBWDUQJPRMHIDO-UHFFFAOYSA-N

>  <SMILES>
O(CC(OC1OC(C(O)=O)C(C(C1O)O)O)C(O)(C)C)C2=C3OC=CC3=C(OC)C4=C2OC(=O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26O13

>  <Major_Isotope_Mass>
510.137341

>  <ALogP>
0.5555

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05200

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)C(O)(C)C)C1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3

>  <Precursor_InChI>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

>  <Precursor_InChIKey>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.1052

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.25 0.0 0
M  V30 2 O 6.6961 -2.25 0.0 0
M  V30 3 O 3.6961 -2.25 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 5.1961 -3.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 2.3971 1.5 0.0 0
M  V30 10 C 3.8971 3.0 0.0 0
M  V30 11 C 5.3971 1.5 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 14 C 0.0 -2.25 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 O 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -2.9999 0.0 0
M  V30 18 O -1.6109 1.4672 0.0 0
M  V30 19 C -2.598 -0.7499 0.0 0
M  V30 20 C 1.299 -4.5 0.0 0
M  V30 21 C -2.598 -2.2499 0.0 0
M  V30 22 C -1.299 -4.5 0.0 0
M  V30 23 C -3.1026 1.624 0.0 0
M  V30 24 C -3.7127 0.2536 0.0 0
M  V30 25 O 2.598 -5.25 0.0 0
M  V30 26 C 0.0 -5.25 0.0 0
M  V30 27 O -3.8971 -2.9999 0.0 0
M  V30 28 C -3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 27 28
M  V30 28 1 19 21
M  V30 29 2 22 26
M  V30 30 2 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fco@j@HHpPVoQFl@QddatTbjbbbTRTWRVlv}VjjjBHbijEaR`@ !BUR}_Egx@bGvH@ha}_`AJDGx?PBgW?Gx@UpJH@m\}_`C`y[x@epJH?M_|KIa`Fm]}_`A~@M_|

>  <Molecule Name>
BTM05201

>  <Molecule Name 2>
BTM05201

>  <InChI>
InChI=1S/C17H18O10S/c1-17(2,19)11(27-28(20,21)22)8-25-16-14-10(6-7-24-14)13(23-3)9-4-5-12(18)26-15(9)16/h4-7,11,19H,8H2,1-3H3,(H,20,21,22)

>  <InChiKey>
ATXUKWAPCSJZRQ-UHFFFAOYSA-N

>  <SMILES>
O(CC(OS(O)(=O)=O)C(O)(C)C)C1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H18O10S

>  <Major_Isotope_Mass>
414.062068

>  <ALogP>
2.1514

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05201

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(CC(O)C(O)(C)C)C1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3

>  <Precursor_InChI>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

>  <Precursor_InChIKey>
PKRPFNXROFUNDE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
334.1052

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 4.5 0.0 0
M  V30 2 C 9.5262 4.0 0.0 0
M  V30 3 O 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 3.0 0.0 0
M  V30 5 O 8.6602 2.5 0.0 0
M  V30 6 C 10.3923 2.5 0.0 0
M  V30 7 C 8.6602 1.5 0.0 0
M  V30 8 O 11.2583 3.0 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 O 7.7942 1.0 0.0 0
M  V30 11 C 9.5262 0.9999 0.0 0
M  V30 12 O 11.2583 0.9999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 9.5262 0.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 8.6602 -0.4999 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 8.6602 -1.5 0.0 0
M  V30 20 N 6.185 -2.1691 0.0 0
M  V30 21 C 7.7942 -2.0 0.0 0
M  V30 22 C 5.1961 -0.5 0.0 0
M  V30 23 C 6.5917 -3.0826 0.0 0
M  V30 24 C 7.5863 -2.9781 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0
M  V30 26 C 6.185 -3.9962 0.0 0
M  V30 27 C 8.1741 -3.7871 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 4.3301 1.0 0.0 0
M  V30 30 C 6.7728 -4.8052 0.0 0
M  V30 31 C 7.7673 -4.7007 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 O 6.3661 -5.7187 0.0 0
M  V30 34 C 8.3551 -5.5097 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 6.9538 -6.5278 0.0 0
M  V30 37 C 0.866 0.0 0.0 0
M  V30 38 C 0.866 1.0 0.0 0
M  V30 39 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 2 35 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 9 11
M  V30 40 1 19 21
M  V30 41 2 23 24
M  V30 42 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUXA@@L`DBNIMK@TfyYm^yYuUe]WxQQHikjyyjjjj@bJdJBjfh@BCj@ !BgrYKNzU`U@P_IjV`RsmeXERDGrZ_IlBYYVATaNiopAfeXL@YfBsj[y|ffAL@_jU`pBYTvy|fUHQTv|@fiVC@qeS[grYTvzU`grYTa@

>  <Molecule Name>
BTM05202

>  <Molecule Name 2>
BTM05202

>  <InChI>
InChI=1S/C30H37NO8/c1-15(2)7-6-8-16(3)9-10-19-22(38-30-27(34)25(32)26(33)28(39-30)29(35)36)12-11-18-20-13-17(4)23(37-5)14-21(20)31-24(18)19/h7,9,11-14,25-28,30-34H,6,8,10H2,1-5H3,(H,35,36)/b16-9+

>  <InChiKey>
YBFYHIHBUUNTKP-CXUHLZMHSA-N

>  <SMILES>
O(C1=C(C=2NC3=C(C2C=C1)C=C(C(OC)=C3)C)C/C=C(/CCC=C(C)C)\C)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H37NO8

>  <Major_Isotope_Mass>
539.251917

>  <ALogP>
4.9321

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05202

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RTEIBQDXHHQYRJ-CXUHLZMHSA-N

>  <Precursor_SMILE>
OC1=C(C=2NC3=C(C2C=C1)C=C(C(OC)=C3)C)C/C=C(/CCC=C(C)C)\C

>  <Precursor_InChI>
InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+

>  <Precursor_InChIKey>
RTEIBQDXHHQYRJ-CXUHLZMHSA-N

>  <Precursor_Major_Isotope_Mass>
363.2198

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.4614 2.2649 0.0 0
M  V30 2 C 10.4614 3.7749 0.0 0
M  V30 3 C 9.1537 1.5099 0.0 0
M  V30 4 C 9.1537 4.5299 0.0 0
M  V30 5 C 11.7691 4.5299 0.0 0 CFG=2
M  V30 6 C 9.1537 0.0 0.0 0
M  V30 7 O 7.8461 3.7749 0.0 0
M  V30 8 O 9.1537 6.0399 0.0 0
M  V30 9 O 11.5804 3.0199 0.0 0
M  V30 10 C 13.0768 3.7749 0.0 0 CFG=2
M  V30 11 C 11.7691 6.0399 0.0 0 CFG=2
M  V30 12 N 10.4614 -0.7549 0.0 0
M  V30 13 C 7.8461 -0.7549 0.0 0
M  V30 14 C 10.4614 6.7949 0.0 0 CFG=2
M  V30 15 C 13.0768 2.2649 0.0 0
M  V30 16 C 14.305 4.4472 0.0 0 CFG=1
M  V30 17 C 12.1466 3.0199 0.0 0
M  V30 18 C 13.0768 6.7949 0.0 0
M  V30 19 C 11.7691 7.5499 0.0 0
M  V30 20 C 10.4614 -2.2649 0.0 0
M  V30 21 O 7.8461 -2.2649 0.0 0
M  V30 22 N 6.5384 0.0 0.0 0
M  V30 23 C 10.4614 8.3049 0.0 0
M  V30 24 O 11.7691 1.5099 0.0 0
M  V30 25 C 14.3845 1.5099 0.0 0
M  V30 26 C 15.6922 3.7749 0.0 0 CFG=2
M  V30 27 C 14.3004 6.0455 0.0 0
M  V30 28 O 9.1537 -3.0199 0.0 0
M  V30 29 C 11.7691 -3.0199 0.0 0
M  V30 30 C 5.2307 -0.7549 0.0 0
M  V30 31 C 11.683 9.1924 0.0 0
M  V30 32 C 9.2398 9.1924 0.0 0
M  V30 33 O 14.3845 0.0 0.0 0
M  V30 34 C 15.6922 2.2649 0.0 0
M  V30 35 C 17.1282 4.2415 0.0 0 CFG=1
M  V30 36 C 14.7485 4.9089 0.0 0
M  V30 37 C 13.0768 -2.2649 0.0 0
M  V30 38 C 3.923 0.0 0.0 0
M  V30 39 O 11.2164 10.6285 0.0 0
M  V30 40 C 9.7064 10.6285 0.0 0
M  V30 41 C 17.1282 1.7983 0.0 0
M  V30 42 O 18.0158 3.0199 0.0 0
M  V30 43 C 17.4422 5.7185 0.0 0
M  V30 44 O 14.9791 6.3046 0.0 0
M  V30 45 C 14.3845 -3.0199 0.0 0
M  V30 46 O 2.6153 -0.7549 0.0 0
M  V30 47 O 3.923 1.5099 0.0 0
M  V30 48 C 16.8143 0.3214 0.0 0
M  V30 49 C 18.2504 0.788 0.0 0
M  V30 50 C 16.32 6.7289 0.0 0
M  V30 51 N 14.3845 -4.5299 0.0 0
M  V30 52 C 15.6922 -2.2649 0.0 0
M  V30 53 O 16.634 8.2059 0.0 0
M  V30 54 O 15.6922 -0.7549 0.0 0
M  V30 55 O 16.9998 -3.0199 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 10 5
M  V30 10 1 11 5
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 14 8
M  V30 14 1 10 15
M  V30 15 1 16 10
M  V30 16 1 10 17 CFG=3
M  V30 17 1 11 18
M  V30 18 1 11 19 CFG=1
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23 CFG=1
M  V30 23 2 15 24
M  V30 24 1 15 25
M  V30 25 1 26 16
M  V30 26 1 16 27 CFG=3
M  V30 27 2 20 28
M  V30 28 1 20 29
M  V30 29 1 22 30
M  V30 30 2 23 31
M  V30 31 1 23 32
M  V30 32 1 25 33
M  V30 33 2 25 34
M  V30 34 1 35 26
M  V30 35 1 26 36 CFG=3
M  V30 36 1 29 37
M  V30 37 1 30 38
M  V30 38 1 31 39
M  V30 39 2 32 40
M  V30 40 1 34 41
M  V30 41 1 35 42 CFG=3
M  V30 42 1 35 43
M  V30 43 1 36 44
M  V30 44 1 37 45
M  V30 45 2 38 46
M  V30 46 1 38 47
M  V30 47 1 41 48
M  V30 48 1 41 49
M  V30 49 1 43 50
M  V30 50 1 45 51
M  V30 51 1 45 52
M  V30 52 2 50 53
M  V30 53 2 52 54
M  V30 54 1 52 55
M  V30 55 1 11 14
M  V30 56 1 18 27
M  V30 57 1 26 34
M  V30 58 1 39 40
M  V30 59 1 41 42
M  V30 60 1 44 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 5 10 11 14 16 26 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ens|OH@MJdvNABnm`VY][WRzvp@cIEDhiEMiEDheEKLihhTeeDeCMh}EKHeihV^QY]XzjZjjjiijZZZjZjZjejjnBEHeEXoILdX@@ !Bb@KW@gx@bKwWo]\Bb@JHoWx?b@KW@gx?bKwWoXb}upJHoXc|_`BHo]^}b@KW@gx?_c~H@h`BupKW@mAMSdCWoXb}aDlfpGx@u{wTALBFIi}McvCjXNkW@gx?upI~O}?QIlCWoWx@XNjH@m\B

>  <Molecule Name>
BTM05203

>  <Molecule Name 2>
BTM05203

>  <InChI>
InChI=1S/C36H45N3O15S/c1-32(2)25-24(44)26(45)34(4)19(35(25)15-52-23(43)11-20(35)54-32)7-9-33(3)27(16-8-10-51-13-16)53-31(49)28(36(33,34)50)55-14-18(29(46)38-12-22(41)42)39-21(40)6-5-17(37)30(47)48/h8,10,13,17-20,27-28,44,50H,5-7,9,11-12,14-15,37H2,1-4H3,(H,38,46)(H,39,40)(H,41,42)(H,47,48)/t17?,18?,19-,20-,27-,28?,33-,34-,35-,36+/m0/s1

>  <InChiKey>
HDXCEBIRGNBUHV-HIASUUIDSA-N

>  <SMILES>
C[C@]12[C@@]3([C@](C)([C@@H](OC(C3SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)=O)C=4C=COC4)CC[C@@H]1[C@]56C(=C(C2=O)O)C(O[C@H]5CC(OC6)=O)(C)C)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H45N3O15S

>  <Major_Isotope_Mass>
791.257139

>  <ALogP>
-2.78

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05203

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGHLUWTFLYPMT-JPRNBFAHSA-N

>  <Precursor_SMILE>
C[C@]12[C@]34[C@](C)([C@@H](OC([C@H]3O4)=O)C=5C=COC5)CC[C@@H]1[C@]67C(=C(C2=O)O)C(O[C@H]6CC(OC7)=O)(C)C

>  <Precursor_InChI>
InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1

>  <Precursor_InChIKey>
SNGHLUWTFLYPMT-JPRNBFAHSA-N

>  <Precursor_Major_Isotope_Mass>
484.1733

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 60 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.2938 2.4348 0.0 0
M  V30 2 C 10.5006 3.789 0.0 0
M  V30 3 C 9.1218 1.3267 0.0 0
M  V30 4 C 11.8132 3.0312 0.0 0 CFG=2
M  V30 5 C 10.5006 5.3047 0.0 0 CFG=2
M  V30 6 C 9.188 3.0312 0.0 0 CFG=2
M  V30 7 C 9.188 0.0 0.0 0
M  V30 8 C 11.8132 1.5156 0.0 0
M  V30 9 C 13.046 3.706 0.0 0 CFG=1
M  V30 10 C 10.6844 2.1299 0.0 0
M  V30 11 C 9.188 6.0625 0.0 0 CFG=1
M  V30 12 C 11.8132 6.0625 0.0 0
M  V30 13 C 10.5006 6.8203 0.0 0
M  V30 14 O 9.3064 1.853 0.0 0
M  V30 15 C 7.8754 3.789 0.0 0
M  V30 16 N 10.5006 -0.7578 0.0 0
M  V30 17 C 7.8754 -0.7578 0.0 0
M  V30 18 O 10.5006 0.7578 0.0 0
M  V30 19 C 13.1257 0.7578 0.0 0
M  V30 20 C 14.4383 3.0312 0.0 0 CFG=2
M  V30 21 C 13.0414 5.3103 0.0 0
M  V30 22 O 7.8754 5.3047 0.0 0
M  V30 23 C 9.188 7.5781 0.0 0
M  V30 24 O 6.5628 3.0312 0.0 0
M  V30 25 C 10.5006 -2.2734 0.0 0
M  V30 26 O 7.8754 -2.2734 0.0 0
M  V30 27 N 6.5628 0.0 0.0 0
M  V30 28 O 13.1257 -0.7578 0.0 0
M  V30 29 C 14.4383 1.5156 0.0 0
M  V30 30 C 15.8798 3.4996 0.0 0 CFG=1
M  V30 31 C 13.4912 4.1694 0.0 0
M  V30 32 C 10.4142 8.469 0.0 0
M  V30 33 C 7.9618 8.469 0.0 0
M  V30 34 O 9.188 -3.0312 0.0 0
M  V30 35 C 11.8132 -3.0312 0.0 0
M  V30 36 C 5.2503 -0.7578 0.0 0
M  V30 37 C 15.8798 1.0472 0.0 0
M  V30 38 O 16.7706 2.2734 0.0 0
M  V30 39 C 16.1949 4.9821 0.0 0
M  V30 40 O 13.7226 5.5704 0.0 0
M  V30 41 O 9.9458 9.9104 0.0 0
M  V30 42 C 8.4302 9.9104 0.0 0
M  V30 43 C 11.8132 -4.5469 0.0 0
M  V30 44 C 3.9377 0.0 0.0 0
M  V30 45 C 15.5646 -0.4352 0.0 0
M  V30 46 C 17.0061 0.0331 0.0 0
M  V30 47 C 15.0685 5.9962 0.0 0
M  V30 48 C 13.1257 -5.3047 0.0 0
M  V30 49 O 2.6251 -0.7578 0.0 0
M  V30 50 O 3.9377 1.5156 0.0 0
M  V30 51 O 15.3837 7.4788 0.0 0
M  V30 52 N 14.4383 -4.5469 0.0 0
M  V30 53 C 13.1257 -6.8203 0.0 0
M  V30 54 O 11.8132 -7.5781 0.0 0
M  V30 55 O 14.4383 -7.5781 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 6 2
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 4 10 CFG=3
M  V30 10 1 11 5
M  V30 11 1 5 12
M  V30 12 1 5 13 CFG=1
M  V30 13 1 6 14 CFG=3
M  V30 14 1 6 15
M  V30 15 1 7 16
M  V30 16 1 7 17
M  V30 17 2 8 18
M  V30 18 1 8 19
M  V30 19 1 20 9
M  V30 20 1 9 21 CFG=3
M  V30 21 1 11 22
M  V30 22 1 11 23 CFG=1
M  V30 23 2 15 24
M  V30 24 1 16 25
M  V30 25 2 17 26
M  V30 26 1 17 27
M  V30 27 1 19 28
M  V30 28 2 19 29
M  V30 29 1 30 20
M  V30 30 1 20 31 CFG=3
M  V30 31 2 23 32
M  V30 32 1 23 33
M  V30 33 2 25 34
M  V30 34 1 25 35
M  V30 35 1 27 36
M  V30 36 1 29 37
M  V30 37 1 30 38 CFG=3
M  V30 38 1 30 39
M  V30 39 1 31 40
M  V30 40 1 32 41
M  V30 41 2 33 42
M  V30 42 1 35 43
M  V30 43 1 36 44
M  V30 44 1 37 45
M  V30 45 1 37 46
M  V30 46 1 39 47
M  V30 47 1 43 48
M  V30 48 2 44 49
M  V30 49 1 44 50
M  V30 50 2 47 51
M  V30 51 1 48 52
M  V30 52 1 48 53
M  V30 53 2 53 54
M  V30 54 1 53 55
M  V30 55 1 12 21
M  V30 56 1 15 22
M  V30 57 1 20 29
M  V30 58 1 37 38
M  V30 59 1 40 47
M  V30 60 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 5 6 9 11 20 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ens|OH@OEl{HjnimhZ^QPxtzvp@cIEHeHiEEEEMJeMECMMeDedijhUGMBgJlcbZ^WQYZjjjjijifffZjijjYijjnLDPjDIEIdkh@@ !B@FsGpgykSHiSbeOUT}ULuUNJ_fQLuTrJT}U~YENJ_fnK~gyk_fmLbeNJSHiSbgydSMUSuUOUSMV|W]XT]LVnyDrJTxiSbmXkQ_MTQeQFpcpTUgydT}U~ZvoauaQSbgykTxiTQeOU_fQLbeNJ

>  <Molecule Name>
BTM05204

>  <Molecule Name 2>
BTM05204

>  <InChI>
InChI=1S/C36H45N3O15S/c1-32(2)25-24(44)26(45)34(4)19(35(25)15-52-23(43)11-20(35)54-32)7-9-33(3)28(16-8-10-51-13-16)53-31(50)27(46)36(33,34)55-14-18(29(47)38-12-22(41)42)39-21(40)6-5-17(37)30(48)49/h8,10,13,17-20,27-28,44,46H,5-7,9,11-12,14-15,37H2,1-4H3,(H,38,47)(H,39,40)(H,41,42)(H,48,49)/t17?,18?,19-,20-,27+,28-,33-,34-,35-,36?/m0/s1

>  <InChiKey>
MZQLCFWMFLBUMW-MFLKKZTASA-N

>  <SMILES>
C[C@]12C3([C@](C)([C@@H](OC([C@H]3O)=O)C=4C=COC4)CC[C@@H]1[C@]56C(=C(C2=O)O)C(O[C@H]5CC(OC6)=O)(C)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H45N3O15S

>  <Major_Isotope_Mass>
791.257139

>  <ALogP>
-2.78

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05204

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SNGHLUWTFLYPMT-JPRNBFAHSA-N

>  <Precursor_SMILE>
C[C@]12[C@]34[C@](C)([C@@H](OC([C@H]3O4)=O)C=5C=COC5)CC[C@@H]1[C@]67C(=C(C2=O)O)C(O[C@H]6CC(OC7)=O)(C)C

>  <Precursor_InChI>
InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1

>  <Precursor_InChIKey>
SNGHLUWTFLYPMT-JPRNBFAHSA-N

>  <Precursor_Major_Isotope_Mass>
484.1733

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.7724 2.6302 0.0 0
M  V30 2 C 2.2904 1.7748 0.0 0
M  V30 3 O 3.2869 1.6911 0.0 0
M  V30 4 C 1.9029 0.853 0.0 0 CFG=2
M  V30 5 C 3.5152 0.7175 0.0 0 CFG=2
M  V30 6 C 1.7181 -0.4013 0.0 0 CFG=1
M  V30 7 C 2.6598 0.1995 0.0 0 CFG=1
M  V30 8 C 3.4752 -0.5501 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 2.4907 -1.1137 0.0 0 CFG=1
M  V30 11 C 0.9354 -1.1045 0.0 0 CFG=1
M  V30 12 C 2.5828 -0.6842 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 2.2321 -2.0564 0.0 0 CFG=1
M  V30 15 C 3.3101 -1.7241 0.0 0
M  V30 16 O 0.2884 -1.8697 0.0 0
M  V30 17 C 1.2643 -2.0489 0.0 0 CFG=2
M  V30 18 O 3.6247 -0.9876 0.0 0
M  V30 19 C 2.5738 -1.7525 0.0 0
M  V30 20 C 1.5597 -0.8278 0.0 0
M  V30 21 O -0.0127 -1.4836 0.0 0
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 O 2.3894 -3.0201 0.0 0
M  V30 24 C 3.1859 -2.4156 0.0 0
M  V30 25 C -0.866 -2.0 0.0 0
M  V30 26 O -0.866 0.9999 0.0 0
M  V30 27 C -1.732 -0.5 0.0 0
M  V30 28 C -0.866 -3.0 0.0 0
M  V30 29 C -1.732 -1.5 0.0 0
M  V30 30 O -2.598 0.0 0.0 0
M  V30 31 O 0.0 -3.5 0.0 0
M  V30 32 O -1.732 -3.5 0.0 0
M  V30 33 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 5 3 CFG=1
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 11 6
M  V30 11 1 7 12 CFG=1
M  V30 12 1 9 13
M  V30 13 1 14 10
M  V30 14 1 10 15 CFG=3
M  V30 15 1 11 16 CFG=3
M  V30 16 1 17 11
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 1 14 23 CFG=3
M  V30 23 1 14 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 7
M  V30 34 1 8 10
M  V30 35 1 14 17
M  V30 36 1 17 16 CFG=3
M  V30 37 1 23 24
M  V30 38 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 4 5 6 7 10 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVPC@@@DAOHbfikgo`RaHQHQHaLRDaHaHRARBcDaBFNIK@o@fnecfjjjjjjjjjZjjDpQBhcDdbdl`R@@ !B^|DE_]T|NsGT]XmuuGVN@Gy{q@ZK\nSjqCdnn?`nhmL}kHmu@jpL{R{xRSol_VSjtzJdZhsmKocN~AF{YNidz`

>  <Molecule Name>
BTM05205

>  <Molecule Name 2>
BTM05205

>  <InChI>
InChI=1S/C21H28O12/c1-18(2,28)7-6-4-19(3)20(5-29-20)13-14(32-13)21(19,8(7)16(27)30-6)33-17-11(24)9(22)10(23)12(31-17)15(25)26/h6-14,17,22-24,28H,4-5H2,1-3H3,(H,25,26)/t6-,7+,8+,9?,10?,11?,12?,13+,14-,17?,19-,20+,21-/m0/s1

>  <InChiKey>
GDXHSWBXFQHRTL-KHICPLMQSA-N

>  <SMILES>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)OC6OC(C(O)=O)C(C(C6O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H28O12

>  <Major_Isotope_Mass>
472.158076

>  <ALogP>
-3.1961

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05205

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_SMILE>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)O)C

>  <Precursor_InChI>
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

>  <Precursor_InChIKey>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_Major_Isotope_Mass>
296.1259

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.0874 2.1159 0.0 0
M  V30 2 C 3.6807 1.2024 0.0 0
M  V30 3 O 4.1807 0.3364 0.0 0
M  V30 4 C 2.7026 0.9945 0.0 0 CFG=2
M  V30 5 C 3.5116 -0.4067 0.0 0 CFG=2
M  V30 6 C 1.5672 0.4309 0.0 0 CFG=1
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 2.36 -1.1374 0.0 0
M  V30 9 O 1.4103 1.359 0.0 0
M  V30 10 C 1.4499 -0.6899 0.0 0 CFG=1
M  V30 11 C 0.543 0.6716 0.0 0 CFG=1
M  V30 12 C 1.8188 -0.4246 0.0 0
M  V30 13 C 0.543 -0.9464 0.0 0 CFG=1
M  V30 14 C 1.3274 -1.6558 0.0 0
M  V30 15 O -0.4515 0.7761 0.0 0
M  V30 16 C -0.0447 -0.1374 0.0 0 CFG=2
M  V30 17 O 1.7941 -1.5101 0.0 0
M  V30 18 C 0.7369 -0.4743 0.0 0
M  V30 19 C 1.1265 0.3169 0.0 0
M  V30 20 O -0.2001 -1.6155 0.0 0
M  V30 21 C 0.7509 -1.9245 0.0 0
M  V30 22 C 2.598 -2.0 0.0 0
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0
M  V30 25 C 4.3301 -1.9999 0.0 0
M  V30 26 O 1.732 -3.5 0.0 0
M  V30 27 C 3.4641 -3.4999 0.0 0
M  V30 28 C 5.1961 -1.5 0.0 0
M  V30 29 C 4.3301 -2.9999 0.0 0
M  V30 30 O 3.4641 -4.4999 0.0 0
M  V30 31 O 5.1961 -0.4999 0.0 0
M  V30 32 O 6.0621 -1.9999 0.0 0
M  V30 33 O 5.1961 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 5 3 CFG=1
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 11 6
M  V30 11 1 7 12 CFG=1
M  V30 12 1 13 10
M  V30 13 1 10 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 16 11
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20 CFG=3
M  V30 20 1 13 21
M  V30 21 1 17 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 5 7
M  V30 34 1 8 10
M  V30 35 1 13 16
M  V30 36 1 16 15 CFG=3
M  V30 37 1 20 21
M  V30 38 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 4 5 6 7 10 11 13 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVPC@@@DAG@lfikgo`\bbTRdQbbdTkbTTrbHXxdL|\|rJVNZjjjjjjjjijjhSADJbLRRJPr^H@ !B@NyJuLJkPM[W@h`BupKQwwx@[zVH_V?jtXC_tQLXb@Jt^?M{IlC[UHa}|Oq~wxb}uwwp_Xc|_m~~Owx@bKvHoP

>  <Molecule Name>
BTM05206

>  <Molecule Name 2>
BTM05206

>  <InChI>
InChI=1S/C21H28O12/c1-18(2,33-17-11(24)9(22)10(23)12(31-17)15(25)26)7-6-4-19(3)20(5-29-20)13-14(32-13)21(19,28)8(7)16(27)30-6/h6-14,17,22-24,28H,4-5H2,1-3H3,(H,25,26)/t6-,7+,8+,9?,10?,11?,12?,13+,14-,17?,19-,20+,21-/m0/s1

>  <InChiKey>
JDGGSKJFPAGMJJ-KHICPLMQSA-N

>  <SMILES>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(OC4OC(C(O)=O)C(C(C4O)O)O)(C)C)=O)([C@@H]5[C@H]([C@@]26OC6)O5)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H28O12

>  <Major_Isotope_Mass>
472.158076

>  <ALogP>
-3.1961

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05206

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_SMILE>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)O)C

>  <Precursor_InChI>
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

>  <Precursor_InChIKey>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_Major_Isotope_Mass>
296.1259

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7272 3.0462 0.0 0 CFG=1
M  V30 5 C 6.1191 3.0877 0.0 0 CFG=2
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 8.4063 2.3446 0.0 0
M  V30 8 C 7.4015 3.9679 0.0 0 CFG=1
M  V30 9 C 8.7153 3.2956 0.0 0
M  V30 10 O 5.1681 2.7787 0.0 0
M  V30 11 C 6.3605 4.1119 0.0 0 CFG=1
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 7.8882 4.9925 0.0 0
M  V30 15 C 8.4227 3.9343 0.0 0
M  V30 16 O 5.4317 3.9551 0.0 0
M  V30 17 C 5.7962 5.2473 0.0 0 CFG=1
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 N 7.7942 0.0 0.0 0
M  V30 21 C 7.1975 6.0564 0.0 0 CFG=1
M  V30 22 C 5.5883 6.2255 0.0 0
M  V30 23 C 6.7907 5.1428 0.0 0 CFG=1
M  V30 24 O 4.3301 1.0 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 8.6602 -0.5 0.0 0
M  V30 27 O 6.4543 6.7255 0.0 0
M  V30 28 O 4.6748 6.6322 0.0 0
M  V30 29 C 7.2319 4.3731 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 O 8.2606 4.7186 0.0 0
M  V30 33 C 7.8343 3.4907 0.0 0
M  V30 34 C 6.4738 3.6712 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 4 9
M  V30 9 1 5 10 CFG=3
M  V30 10 1 11 5
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 8 15 CFG=3
M  V30 15 1 11 16 CFG=3
M  V30 16 1 17 11
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 21 14
M  V30 21 1 17 22 CFG=1
M  V30 22 1 23 17
M  V30 23 2 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27 CFG=1
M  V30 27 2 22 28
M  V30 28 1 23 29 CFG=1
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 7 9
M  V30 42 1 8 11
M  V30 43 1 21 23
M  V30 44 1 22 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 5 8 11 17 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\CH@MLjVIODnemolR^QP@cIEDiEEMCDhcELdlcHeKKFANEBfjejjjjjjZijZjijZjxpaBxbdBaTZ`@ !Bb@KW@hz@tDwWoZU`pBZ_IbZ_UHSW@gx??H`SFEJO@G{WoXb}u{t@_cor?Ha~O}\B_c|GL~]C@G{Wo]^}DITBbBe_upKW@gx?_`CWoWx?upH

>  <Molecule Name>
BTM05207

>  <Molecule Name 2>
BTM05207

>  <InChI>
InChI=1S/C25H37N3O12S/c1-22(2,37)15-12-6-23(3)24(9-39-24)18(17(32)25(23,38)16(15)21(36)40-12)41-8-11(19(33)27-7-14(30)31)28-13(29)5-4-10(26)20(34)35/h10-12,15-18,32,37-38H,4-9,26H2,1-3H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)/t10?,11?,12-,15+,16+,17-,18?,23-,24+,25-/m0/s1

>  <InChiKey>
NBJSMXTUDOIOIH-OGCGWGOXSA-N

>  <SMILES>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@H](C([C@@]24OC4)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H37N3O12S

>  <Major_Isotope_Mass>
603.209795

>  <ALogP>
-4.5237

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05207

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_SMILE>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)O)C

>  <Precursor_InChI>
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

>  <Precursor_InChIKey>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_Major_Isotope_Mass>
296.1259

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9711 2.4942 0.0 0
M  V30 3 C 6.1494 0.9465 0.0 0
M  V30 4 C 6.1948 3.0924 0.0 0 CFG=1
M  V30 5 C 7.7372 3.0877 0.0 0 CFG=2
M  V30 6 C 6.1172 2.0055 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.3795 4.1258 0.0 0 CFG=2
M  V30 9 C 5.0699 2.9449 0.0 0
M  V30 10 C 5.7511 2.1905 0.0 0
M  V30 11 O 8.4063 3.8309 0.0 0
M  V30 12 C 7.4282 4.0388 0.0 0 CFG=1
M  V30 13 O 5.8103 1.1543 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 O 6.8157 4.9606 0.0 0
M  V30 17 C 5.474 5.0133 0.0 0 CFG=1
M  V30 18 C 4.2716 3.9306 0.0 0 CFG=1
M  V30 19 C 4.3301 0.0 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 N 7.7942 0.0 0.0 0
M  V30 22 C 4.608 5.5133 0.0 0
M  V30 23 C 5.2661 4.0351 0.0 0 CFG=1
M  V30 24 O 3.8649 4.8441 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 O 4.5035 6.5078 0.0 0
M  V30 29 C 5.8618 3.3777 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 C 9.5262 0.0 0.0 0
M  V30 32 O 6.7636 3.8818 0.0 0
M  V30 33 C 6.5185 2.5544 0.0 0
M  V30 34 C 5.2153 2.5061 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 8 4
M  V30 8 1 4 9
M  V30 9 1 4 10 CFG=1
M  V30 10 1 5 11 CFG=1
M  V30 11 1 12 5
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 1 7 15
M  V30 15 1 8 16 CFG=1
M  V30 16 1 17 8
M  V30 17 1 18 9
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22 CFG=3
M  V30 22 1 23 17
M  V30 23 1 18 24 CFG=3
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29 CFG=3
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 12
M  V30 42 1 12 11 CFG=1
M  V30 43 1 18 23
M  V30 44 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 5 8 12 17 18 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\CH@KBjUCOLnamolR^QP@cIEHeHheEDuMDidbmHeKKNMEMHfjnjjjjjjfjZZjijZjxpaBxVdBdTZ`@ !BfpBPSjns]T`Xpir{I|I~Ktaup?cOTQb]dDyuU{n\IutgWYr{gKoOTScn_b}JbGUWdDyuUqJhIyv\nyr{S|e~K~WpdDzPSgUW\db\nwUWdDx

>  <Molecule Name>
BTM05208

>  <Molecule Name 2>
BTM05208

>  <InChI>
InChI=1S/C25H37N3O12S/c1-22(2,37)15-12-6-23(3)24(9-29,17-18(40-17)25(23,38)16(15)21(36)39-12)41-8-11(19(33)27-7-14(31)32)28-13(30)5-4-10(26)20(34)35/h10-12,15-18,29,37-38H,4-9,26H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)(H,34,35)/t10?,11?,12-,15+,16+,17+,18-,23-,24?,25-/m0/s1

>  <InChiKey>
NENIJDUPKXBXGU-RIWQEBANSA-N

>  <SMILES>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H](C2(CO)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O4)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H37N3O12S

>  <Major_Isotope_Mass>
603.209795

>  <ALogP>
-4.5237

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05208

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_SMILE>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)O)C

>  <Precursor_InChI>
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

>  <Precursor_InChIKey>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_Major_Isotope_Mass>
296.1259

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.8276 3.0459 0.0 0 CFG=2
M  V30 5 C 6.1191 3.0877 0.0 0 CFG=1
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 7.9655 2.1141 0.0 0
M  V30 8 C 7.369 3.9915 0.0 0 CFG=2
M  V30 9 C 9.0818 2.8602 0.0 0 CFG=1
M  V30 10 O 5.1681 2.7787 0.0 0
M  V30 11 C 6.3917 4.0164 0.0 0 CFG=2
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 8.193 4.771 0.0 0
M  V30 15 C 7.0214 4.9523 0.0 0
M  V30 16 C 10.0764 2.9647 0.0 0
M  V30 17 C 8.6751 3.7737 0.0 0 CFG=1
M  V30 18 O 6.3236 5.0333 0.0 0
M  V30 19 C 5.5146 4.4455 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 O 6.9282 -1.4999 0.0 0
M  V30 22 N 7.7942 0.0 0.0 0
M  V30 23 C 9.4183 4.4429 0.0 0 CFG=1
M  V30 24 O 10.7455 2.2216 0.0 0
M  V30 25 O 10.2843 3.9429 0.0 0
M  V30 26 C 7.8068 3.9554 0.0 0
M  V30 27 O 4.3301 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 8.6602 -0.5 0.0 0
M  V30 30 O 7.3735 3.0175 0.0 0
M  V30 31 C 6.7814 4.2556 0.0 0
M  V30 32 C 7.8175 5.0406 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 O 10.3923 -0.5 0.0 0
M  V30 37 O 9.5262 1.0 0.0 0
M  V30 38 N 1.732 -1.5 0.0 0
M  V30 39 C 0.866 0.0 0.0 0
M  V30 40 O 0.866 1.0 0.0 0
M  V30 41 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 9 4
M  V30 9 1 5 10 CFG=1
M  V30 10 1 11 5
M  V30 11 1 6 12
M  V30 12 1 6 13
M  V30 13 1 8 14
M  V30 14 1 8 15 CFG=1
M  V30 15 1 9 16 CFG=3
M  V30 16 1 17 9
M  V30 17 1 11 18 CFG=1
M  V30 18 1 11 19
M  V30 19 1 12 20
M  V30 20 2 13 21
M  V30 21 1 13 22
M  V30 22 1 23 14
M  V30 23 2 16 24
M  V30 24 1 16 25
M  V30 25 1 17 26 CFG=3
M  V30 26 2 20 27
M  V30 27 1 20 28
M  V30 28 1 22 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 39 40
M  V30 40 1 39 41
M  V30 41 1 8 11
M  V30 42 1 17 23
M  V30 43 1 18 19
M  V30 44 1 23 25 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 4 5 8 9 11 17 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\CH@MJjVIHbnaeklR^QP@cIEDiEEMEMDhmDYkIeUEKNE@fhdfajjjjjjiiijjijZjxpQDxPdTPTZ`@ !BiV?@If~eKB_jXHz@_c?W@`A~Dr_@IdnDuwvNw|JkuwtYgxQKzfB_F^i`upH@{eVKu?qKaL@fRxSs^M^}mGcjXNi`pB[@IdnDUMojXDnDpBX

>  <Molecule Name>
BTM05209

>  <Molecule Name 2>
BTM05209

>  <InChI>
InChI=1S/C25H37N3O12S/c1-22(2,37)15-12-6-23(3)24(9-39-24)17(32)18(25(23,38)16(15)21(36)40-12)41-8-11(19(33)27-7-14(30)31)28-13(29)5-4-10(26)20(34)35/h10-12,15-18,32,37-38H,4-9,26H2,1-3H3,(H,27,33)(H,28,29)(H,30,31)(H,34,35)/t10?,11?,12-,15+,16+,17+,18?,23-,24+,25-/m0/s1

>  <InChiKey>
JYGPUAOECOUODO-BVFIYQSISA-N

>  <SMILES>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)(C([C@H]([C@@]24OC4)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H37N3O12S

>  <Major_Isotope_Mass>
603.209795

>  <ALogP>
-4.5237

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05209

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_SMILE>
[C@@]12([C@]([C@H]3C(O[C@@H](C1)[C@H]3C(O)(C)C)=O)([C@@H]4[C@H]([C@@]25OC5)O4)O)C

>  <Precursor_InChI>
InChI=1S/C15H20O6/c1-12(2,17)7-6-4-13(3)14(5-19-14)9-10(21-9)15(13,18)8(7)11(16)20-6/h6-10,17-18H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,13-,14+,15-/m0/s1

>  <Precursor_InChIKey>
LGZSARJAXHVXEV-YEJVQPDVSA-N

>  <Precursor_Major_Isotope_Mass>
296.1259

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 2.598 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 O 6.0621 2.9999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 O 3.4641 -3.5 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 11 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 11
M  V30 34 1 12 17
M  V30 35 1 15 19
M  V30 36 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@ACHlfaekgo`\bbbbbbbRQtVRbtvbxTtB\RfNZ@HbBDjjjijB@@@ !B_c?WoXb}upI~Ox`B_c}~@M^}bKwWoWx@bKvHo]_|_c}~Owx?mwu~`M]}bGwW@hc|m?sW?M]}_hC~@Gx?u?sW?@

>  <Molecule Name>
BTM05210

>  <Molecule Name 2>
BTM05210

>  <InChI>
InChI=1S/C21H18O12/c22-5-6-1-8-13(15(26)12-9(14(8)25)3-7(23)4-10(12)24)11(2-6)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-4,16-19,21-24,27-29H,5H2,(H,30,31)

>  <InChiKey>
BEEMZWRHVPERNA-UHFFFAOYSA-N

>  <SMILES>
O(C=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)CO)C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
-0.0183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05210

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)CO

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

>  <Precursor_InChIKey>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.5 0.0 0
M  V30 2 C 4.3301 -2.0 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 5.1961 -3.5 0.0 0
M  V30 8 C 3.4641 -3.5 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 O 6.0621 -3.0 0.0 0
M  V30 14 C 5.1961 -4.5 0.0 0
M  V30 15 C 3.4641 -4.5 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 1.732 -3.4999 0.0 0
M  V30 18 C 4.3301 -5.0 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 4.3301 -6.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 5.1961 -6.5 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 11
M  V30 34 1 12 16
M  V30 35 1 15 18
M  V30 36 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@AC@djfikgo`\bbbbbbbrNrRfTTrbxTt|\bVNZ@Hb@RjjjijB@@@ !B_e}HoU^}R@I~Wu\B_e}~PDb}U{uHoWy@U{uWoWy__e}~Wtb}U{uH@e\B_`CHO\`B_e~H?Gy@rCuHOU\Br@KH@`

>  <Molecule Name>
BTM05211

>  <Molecule Name 2>
BTM05211

>  <InChI>
InChI=1S/C21H18O12/c22-5-6-1-8-12(10(23)2-6)15(26)13-9(14(8)25)3-7(4-11(13)24)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-4,16-19,21-24,27-29H,5H2,(H,30,31)

>  <InChiKey>
SRPNZSJFJANPIM-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C=C(C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
-0.0183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05211

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)CO

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

>  <Precursor_InChIKey>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 13 O 2.598 2.9999 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 C 5.1961 1.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 2.598 -1.9999 0.0 0
M  V30 18 O 5.1961 -0.5 0.0 0
M  V30 19 C 5.1961 2.4999 0.0 0
M  V30 20 O -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 O 2.598 -3.0 0.0 0
M  V30 23 C 6.0621 2.9999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 O 6.0621 3.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 2 11 18
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 11
M  V30 34 1 12 17
M  V30 35 1 15 19
M  V30 36 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRPC@@@ACHljaekgo`\bbbbbbbRQtVRfTvbxTtB\RfNZ@HbBDjjjijB@@@ !B_e}HoU^}R@I~Wu\B_e}~PDb}U{uHoWy@U{uWoT`B_e}~Wwy__`CHOTb}U{wH@ky_bOqW@gy@rCuHOU\Br@KH?@

>  <Molecule Name>
BTM05212

>  <Molecule Name 2>
BTM05212

>  <InChI>
InChI=1S/C21H18O12/c22-5-6-1-8-12(10(24)2-6)15(26)13-9(14(8)25)3-7(23)4-11(13)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-4,16-19,21-24,27-29H,5H2,(H,30,31)

>  <InChiKey>
MYFXHMISZCJLQX-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C(C(=O)C3=C(C2=O)C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3)C=C(C1)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H18O12

>  <Major_Isotope_Mass>
462.079826

>  <ALogP>
-0.0183

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05212

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)CO

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

>  <Precursor_InChIKey>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0
M  V30 10 C -2.598 -0.7499 0.0 0
M  V30 11 C -1.299 -2.9999 0.0 0
M  V30 12 O -3.8971 0.0 0.0 0
M  V30 13 C -2.598 -2.2499 0.0 0
M  V30 14 C -1.299 -4.4999 0.0 0
M  V30 15 C -3.8971 -2.9999 0.0 0
M  V30 16 O 0.0 -5.2499 0.0 0
M  V30 17 C -2.598 -5.2499 0.0 0
M  V30 18 O -5.1961 -2.2499 0.0 0
M  V30 19 C -3.8971 -4.4999 0.0 0
M  V30 20 C -2.598 -6.7499 0.0 0
M  V30 21 C -5.1961 -5.2499 0.0 0
M  V30 22 C -3.8971 -7.4999 0.0 0
M  V30 23 O -6.4951 -4.4999 0.0 0
M  V30 24 C -5.1961 -6.7499 0.0 0
M  V30 25 O -3.8971 -8.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 11 13
M  V30 26 2 17 19
M  V30 27 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AJ@HHpSWhmF@HrRPyQIQYQSYJIQ`ikuZh@bfXBH@@@ !BmGos^xc|upJHoXc|_`BHoX`Bb@I~@Hb}bKvH@gx?b@I~@Hb}bKvH?H`B_`BHoXa}

>  <Molecule Name>
BTM05213

>  <Molecule Name 2>
BTM05213

>  <InChI>
InChI=1S/C15H10O9S/c16-7-3-9-13(11(18)4-7)15(20)12-8(14(9)19)1-6(2-10(12)17)5-24-25(21,22)23/h1-4,16-18H,5H2,(H,21,22,23)

>  <InChiKey>
ABSSHZMMMFKROD-UHFFFAOYSA-N

>  <SMILES>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H10O9S

>  <Major_Isotope_Mass>
366.004553

>  <ALogP>
1.7351

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05213

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C2=C(C(=O)C3=C(C2=O)C(O)=CC(O)=C3)C=C(C1)CO

>  <Precursor_InChI>
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2

>  <Precursor_InChIKey>
YQHZABGPIPECSQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
286.0477

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 16.8874 -3.0 0.0 0
M  V30 2 C 18.1865 -2.25 0.0 0
M  V30 3 O 19.4855 -3.0 0.0 0
M  V30 4 C 18.1865 -0.75 0.0 0
M  V30 5 C 19.4855 0.0 0.0 0
M  V30 6 C 16.8874 0.0 0.0 0
M  V30 7 O 20.7846 -0.75 0.0 0
M  V30 8 C 19.4855 1.4999 0.0 0
M  V30 9 C 16.8874 1.5 0.0 0
M  V30 10 C 15.5884 -0.75 0.0 0
M  V30 11 C 22.0836 0.0 0.0 0
M  V30 12 C 18.1865 2.25 0.0 0
M  V30 13 C 14.2894 0.0 0.0 0
M  V30 14 O 23.3826 -0.75 0.0 0
M  V30 15 C 22.0836 1.4999 0.0 0
M  V30 16 C 12.9903 -0.75 0.0 0
M  V30 17 C 24.6817 0.0 0.0 0
M  V30 18 O 20.7846 2.2499 0.0 0
M  V30 19 C 23.3826 2.2499 0.0 0
M  V30 20 C 11.6913 0.0 0.0 0
M  V30 21 C 25.9807 -0.75 0.0 0
M  V30 22 C 24.6817 1.4999 0.0 0
M  V30 23 O 23.3826 3.7499 0.0 0
M  V30 24 C 10.3923 -0.75 0.0 0
M  V30 25 O 25.9807 -2.25 0.0 0
M  V30 26 O 27.2798 0.0 0.0 0
M  V30 27 O 25.9807 2.2499 0.0 0
M  V30 28 C 9.0932 0.0 0.0 0
M  V30 29 C 7.7942 -0.75 0.0 0
M  V30 30 C 6.4951 0.0 0.0 0
M  V30 31 C 5.1961 -0.75 0.0 0
M  V30 32 C 3.8971 0.0 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 9 12
M  V30 36 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPI@@@DFKHfaielbfbbbVTrTRfRbuRRRDtRjZBBbjjjijjjb@@@ !Be?qWOWy@e?qH@e\}_hA~`Lb}e?qH@d`B_`BWO\b}e?s~W}]|R@J~PI\}UswHoT`Be?rW?D`BrKuH@lb}R@KHoT`BrKt

>  <Molecule Name>
BTM05214

>  <Molecule Name 2>
BTM05214

>  <InChI>
InChI=1S/C26H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)24(30)31)34-26-22(29)20(27)21(28)23(35-26)25(32)33/h13,15-16,20-23,26-29H,2-12,14H2,1H3,(H,30,31)(H,32,33)

>  <InChiKey>
GWZRBOBCZYGURZ-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H40O9

>  <Major_Isotope_Mass>
496.267233

>  <ALogP>
-3.7086

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05214

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2351

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.4855 -3.0 0.0 0
M  V30 2 C 18.1865 -2.25 0.0 0
M  V30 3 O 16.8874 -3.0 0.0 0
M  V30 4 C 18.1865 -0.75 0.0 0
M  V30 5 C 16.8874 -4.5 0.0 0
M  V30 6 C 19.4855 0.0 0.0 0
M  V30 7 C 16.8874 0.0 0.0 0
M  V30 8 O 15.5884 -5.25 0.0 0
M  V30 9 C 18.1865 -5.25 0.0 0
M  V30 10 O 20.7846 -0.75 0.0 0
M  V30 11 C 19.4855 1.5 0.0 0
M  V30 12 C 16.8874 1.5 0.0 0
M  V30 13 C 15.5884 -0.75 0.0 0
M  V30 14 C 15.5884 -6.75 0.0 0
M  V30 15 O 19.4855 -4.5 0.0 0
M  V30 16 C 18.1865 -6.75 0.0 0
M  V30 17 C 18.1865 2.25 0.0 0
M  V30 18 C 14.2894 0.0 0.0 0
M  V30 19 C 14.2894 -7.5 0.0 0
M  V30 20 C 16.8874 -7.5 0.0 0
M  V30 21 O 19.4855 -7.5 0.0 0
M  V30 22 C 14.2894 1.5 0.0 0
M  V30 23 O 12.9903 -6.75 0.0 0
M  V30 24 O 14.2894 -9.0 0.0 0
M  V30 25 O 16.8874 -9.0 0.0 0
M  V30 26 C 12.9903 2.25 0.0 0
M  V30 27 C 12.9903 3.75 0.0 0
M  V30 28 C 11.6913 4.5 0.0 0
M  V30 29 C 11.6913 6.0 0.0 0
M  V30 30 C 10.3923 6.75 0.0 0
M  V30 31 C 10.3923 8.25 0.0 0
M  V30 32 C 9.0932 9.0 0.0 0
M  V30 33 C 9.0932 10.5 0.0 0
M  V30 34 C 7.7942 11.25 0.0 0
M  V30 35 C 7.7942 12.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 12 17
M  V30 36 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elRPI@@@DNIGBfnalbbTTTTRfrfrbuRRRRtB|rZ`jBjJjZjjjb@@@ !B_e?HoU\}R@I~wy_|o`CHO\b}UsuWOWy@R@I~Wxc|e?rW@gy@rCuHOU\}U?qH?Lc|e?qWOY\BUsvW@e\}epIWOY\BUst

>  <Molecule Name>
BTM05215

>  <Molecule Name 2>
BTM05215

>  <InChI>
InChI=1S/C26H40O9/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(27)19(17)25(33)35-26-22(30)20(28)21(29)23(34-26)24(31)32/h13,15-16,20-23,26-30H,2-12,14H2,1H3,(H,31,32)

>  <InChiKey>
DUPZGPCNHPGGAH-UHFFFAOYSA-N

>  <SMILES>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H40O9

>  <Major_Isotope_Mass>
496.267233

>  <ALogP>
-3.7086

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05215

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2351

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 2.9999 0.0 0
M  V30 2 O 13.4903 2.1339 0.0 0
M  V30 3 O 12.4903 3.866 0.0 0
M  V30 4 O 12.1243 2.5 0.0 0
M  V30 5 O 13.8564 3.4999 0.0 0
M  V30 6 C 12.1243 1.4999 0.0 0
M  V30 7 C 11.2583 1.0 0.0 0
M  V30 8 C 12.9903 0.9999 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0
M  V30 10 C 10.3923 1.5 0.0 0
M  V30 11 C 12.9903 0.0 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0
M  V30 13 C 10.3923 -0.5 0.0 0
M  V30 14 O 10.3923 2.5 0.0 0
M  V30 15 O 9.5262 1.0 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{@r@HHpRs`AFRRGQQJJDiIIIIJtmPDDuUUUP@@ !BmGos^}\Bb@KWo]_|_c?WoWx@u{u~O}\BupJH@m^}upKWo]\Bu{wW@m^}upKWo]\Bu{wW@`

>  <Molecule Name>
BTM05216

>  <Molecule Name 2>
BTM05216

>  <InChI>
InChI=1S/C20H32O6S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19(17)20(21)22)26-27(23,24)25/h13,15-16H,2-12,14H2,1H3,(H,21,22)(H,23,24,25)

>  <InChiKey>
CLILHUXHSUQATN-UHFFFAOYSA-N

>  <SMILES>
O(C=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H32O6S

>  <Major_Isotope_Mass>
400.19196

>  <ALogP>
-2.2992

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05216

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2351

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.2583 -1.9999 0.0 0
M  V30 2 C 12.1243 -1.5 0.0 0
M  V30 3 N 12.9903 -2.0 0.0 0
M  V30 4 C 12.1243 -0.5 0.0 0
M  V30 5 C 13.8564 -1.5 0.0 0
M  V30 6 C 12.9903 0.0 0.0 0
M  V30 7 C 11.2583 0.0 0.0 0
M  V30 8 C 14.7224 -2.0 0.0 0
M  V30 9 O 13.8564 -0.5 0.0 0
M  V30 10 C 12.9903 0.9999 0.0 0
M  V30 11 C 11.2583 1.0 0.0 0
M  V30 12 C 10.3923 -0.5 0.0 0
M  V30 13 O 14.7224 -3.0 0.0 0
M  V30 14 O 15.5884 -1.5 0.0 0
M  V30 15 C 12.1243 1.4999 0.0 0
M  V30 16 C 9.5262 0.0 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.0 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 12 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 11 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fm{`P@D@DZvQQJIQQSZiIIIIJ\uAPSEUUUP@@ !BupKWoWx@upKW?Hc|u{wWoWx@_`BHoWx?upJH@hc|bKvH?Hb}bOrHoX`BbKvH@hb}b@JHoP

>  <Molecule Name>
BTM05217

>  <Molecule Name 2>
BTM05217

>  <InChI>
InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(24)21(18)22(27)23-17-20(25)26/h13,15-16,24H,2-12,14,17H2,1H3,(H,23,27)(H,25,26)

>  <InChiKey>
CLVQYOQTHSCBCK-UHFFFAOYSA-N

>  <SMILES>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H35NO4

>  <Major_Isotope_Mass>
377.256609

>  <ALogP>
-2.743

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05217

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O

>  <Precursor_InChI>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)

>  <Precursor_InChIKey>
VEPUCZUJLKAVNM-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
320.2351

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 N 4.3301 -1.9999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 -2.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 6.0621 -1.9999 0.0 0
M  V30 10 C 5.1961 -0.4999 0.0 0
M  V30 11 O 4.3301 1.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 6.0621 -2.9999 0.0 0
M  V30 14 C 6.9282 -1.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 6.9282 -3.5 0.0 0
M  V30 19 C 6.9282 -0.4999 0.0 0
M  V30 20 C 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 6.9282 -4.5 0.0 0
M  V30 23 C 7.7942 -3.0 0.0 0
M  V30 24 C 7.7942 -5.0 0.0 0
M  V30 25 O 7.7942 -2.0 0.0 0
M  V30 26 C 8.6602 -3.5 0.0 0
M  V30 27 C 7.7942 -6.0 0.0 0
M  V30 28 C 8.6602 -4.5 0.0 0
M  V30 29 O 9.5262 -3.0 0.0 0
M  V30 30 O 6.9282 -6.5 0.0 0
M  V30 31 O 8.6602 -6.5 0.0 0
M  V30 32 O 9.5262 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 7 10
M  V30 33 1 15 19
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXI@@D@ECJackgolbbbbfRbRRLTjbfTSDcbTvsULEPSEUUTuD@@@ !BbOrHoWx@bOq~Ox`Bu?rHoWx@_`CWoWx?b@JH@hc|u?rHoWx@u{u~@OC|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM05218

>  <Molecule Name 2>
BTM05218

>  <InChI>
InChI=1S/C22H27NO9/c1-10(2)8-9-12-18(30-4)11-6-5-7-13(14(11)23(3)20(12)27)31-22-17(26)15(24)16(25)19(32-22)21(28)29/h5-8,15-17,19,22,24-26H,9H2,1-4H3,(H,28,29)

>  <InChiKey>
PCIVSDOLOCMHRB-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C(=O)N(C2=C1C=CC=C2OC3OC(C(O)C(O)C3O)C(O)=O)C)CC=C(C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H27NO9

>  <Major_Isotope_Mass>
449.168581

>  <ALogP>
2.2284

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05218

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KBMGLVFFJUCSBR-UHFFFAOYSA-N

>  <Precursor_SMILE>
O(C1=C(C(=O)N(C2=C1C=CC=C2O)C)CC=C(C)C)C

>  <Precursor_InChI>
InChI=1S/C16H19NO3/c1-10(2)8-9-12-15(20-4)11-6-5-7-13(18)14(11)17(3)16(12)19/h5-8,18H,9H2,1-4H3

>  <Precursor_InChIKey>
KBMGLVFFJUCSBR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.1364

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.4331 -1.6687 0.0 0
M  V30 2 C -1.4331 -2.6687 0.0 0
M  V30 3 C -2.2991 -1.1687 0.0 0
M  V30 4 O -2.2991 -3.1687 0.0 0
M  V30 5 O -0.5671 -3.1687 0.0 0
M  V30 6 C -0.5671 -4.1687 0.0 0
M  V30 7 C 0.2989 -4.6687 0.0 0
M  V30 8 C 0.4034 -5.6632 0.0 0
M  V30 9 C 1.2124 -4.2619 0.0 0
M  V30 10 C 1.3815 -5.8711 0.0 0
M  V30 11 C 1.8179 -3.3833 0.0 0
M  V30 12 C 1.8815 -5.0051 0.0 0
M  V30 13 O 2.0507 -6.6143 0.0 0
M  V30 14 O 2.8179 -3.3833 0.0 0
M  V30 15 O 1.3528 -2.498 0.0 0
M  V30 16 C 2.8597 -5.213 0.0 0
M  V30 17 C 2.9642 -6.2075 0.0 0
M  V30 18 C 3.3179 -4.2493 0.0 0
M  V30 19 C 1.887 -1.6526 0.0 0
M  V30 20 O 3.8302 -6.7075 0.0 0
M  V30 21 O 2.8862 -1.6925 0.0 0
M  V30 22 C 1.4219 -0.7673 0.0 0
M  V30 23 C 3.4203 -0.8471 0.0 0
M  V30 24 O 0.4227 -0.7275 0.0 0
M  V30 25 C 1.956 0.078 0.0 0
M  V30 26 C 2.9552 0.0381 0.0 0
M  V30 27 C 4.4195 -0.887 0.0 0
M  V30 28 C -0.0423 0.1577 0.0 0
M  V30 29 O 1.491 0.9632 0.0 0
M  V30 30 O 3.4894 0.8835 0.0 0
M  V30 31 O 4.9536 -0.0416 0.0 0
M  V30 32 O 0.4917 1.0031 0.0 0
M  V30 33 C -1.0415 0.1976 0.0 0
M  V30 34 C 0.0267 1.8884 0.0 0
M  V30 35 O -1.5756 -0.6477 0.0 0
M  V30 36 C -1.5066 1.0829 0.0 0
M  V30 37 C 0.5608 2.7338 0.0 0
M  V30 38 C -0.9724 1.9283 0.0 0
M  V30 39 O -2.5058 1.1227 0.0 0
M  V30 40 O 1.56 2.6939 0.0 0
M  V30 41 O 0.0957 3.619 0.0 0
M  V30 42 O -1.4375 2.8135 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 10 12
M  V30 43 1 16 17
M  V30 44 2 16 18
M  V30 45 1 25 26
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPHh@LBCKGLbnckgodV^QYP@cIEBeDheDdmieEDdeJhieEIixEyDMMcSSTuUUTuUUUUUSUM@@@ !B[zTDrqf_NyQoiSnTchB_FX?Ro]^}bKvHOwy|ux?Rgqf}bKwWNyQ|m}}~OS^}bKvwwwy|us?~O?x}Mstwo[^}RC?~@`a??ctwoTc}bGsWO?x??`

>  <Molecule Name>
BTM05219

>  <Molecule Name 2>
BTM05219

>  <InChI>
InChI=1S/C24H30O17S/c1-42-24(34)36-4-6-2-8-11-7(20(33)37-8)5-35-21(10(6)11)41-23-18(14(28)12(26)9(3-25)38-23)40-22-16(30)13(27)15(29)17(39-22)19(31)32/h2,5,8-18,21-23,25-30H,3-4H2,1H3,(H,31,32)

>  <InChiKey>
MABBURWPOXVTSH-UHFFFAOYSA-N

>  <SMILES>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)OC5OC(C(O)=O)C(C(C5O)O)O)C(=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O17S

>  <Major_Isotope_Mass>
622.120371

>  <ALogP>
-3.2005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05219

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3325 -7.5104 0.0 0
M  V30 2 C 1.4122 -6.5136 0.0 0
M  V30 3 C 2.1559 -8.0778 0.0 0
M  V30 4 O 2.3153 -6.0842 0.0 0
M  V30 5 O 0.5888 -5.9462 0.0 0
M  V30 6 C 0.6685 -4.9494 0.0 0
M  V30 7 C -0.1549 -4.3819 0.0 0
M  V30 8 C -1.0979 -4.7146 0.0 0
M  V30 9 C -0.1798 -3.3822 0.0 0
M  V30 10 C -1.7057 -3.9205 0.0 0
M  V30 11 C 0.3536 -2.4581 0.0 0
M  V30 12 C -1.1383 -3.097 0.0 0
M  V30 13 O -2.6642 -3.6353 0.0 0
M  V30 14 O -0.0757 -1.555 0.0 0
M  V30 15 O 1.3528 -2.498 0.0 0
M  V30 16 C -1.7461 -2.3029 0.0 0
M  V30 17 C -2.6891 -2.6356 0.0 0
M  V30 18 C -1.0725 -1.4753 0.0 0
M  V30 19 C 1.887 -1.6526 0.0 0
M  V30 20 O -3.5125 -2.0682 0.0 0
M  V30 21 O 2.8862 -1.6925 0.0 0
M  V30 22 C 1.4219 -0.7673 0.0 0
M  V30 23 C 3.4203 -0.8471 0.0 0
M  V30 24 O 0.4227 -0.7275 0.0 0
M  V30 25 C 1.956 0.078 0.0 0
M  V30 26 C 2.9552 0.0381 0.0 0
M  V30 27 C 4.4195 -0.887 0.0 0
M  V30 28 O 1.491 0.9632 0.0 0
M  V30 29 O 3.4894 0.8835 0.0 0
M  V30 30 O 4.9536 -0.0416 0.0 0
M  V30 31 C 2.0251 1.8086 0.0 0
M  V30 32 O 3.0243 1.7687 0.0 0
M  V30 33 C 1.56 2.6939 0.0 0
M  V30 34 C 3.5584 2.6141 0.0 0
M  V30 35 O 0.5608 2.7338 0.0 0
M  V30 36 C 2.0942 3.5393 0.0 0
M  V30 37 C 4.5576 2.5743 0.0 0
M  V30 38 C 3.0934 3.4994 0.0 0
M  V30 39 O 1.6291 4.4246 0.0 0
M  V30 40 O 5.0227 1.689 0.0 0
M  V30 41 O 5.0918 3.4197 0.0 0
M  V30 42 O 3.6275 4.3448 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 10 12
M  V30 43 1 16 17
M  V30 44 2 16 18
M  V30 45 1 25 26
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPHh@LBCKGLbnmckodV^QYP@cIEBeDheDdmieELdcDhieEIixEyDMMcSSTuUUTuUUUUUSUM@@@ !BiVAKvy|fUHReXERD`MDYpEKPu?rH?Hc|_`CW_UKPF\BH?M_|UHRw_Wz@u?rH?K_|_hCW__x@upKW?M\BMww~`C\BRGrw@e]}?h@A@Kx?MpHw@`

>  <Molecule Name>
BTM05220

>  <Molecule Name 2>
BTM05220

>  <InChI>
InChI=1S/C24H30O17S/c1-42-24(34)36-4-6-2-8-11-7(20(33)37-8)5-35-21(10(6)11)41-23-16(30)17(12(26)9(3-25)38-23)39-22-15(29)13(27)14(28)18(40-22)19(31)32/h2,5,8-18,21-23,25-30H,3-4H2,1H3,(H,31,32)

>  <InChiKey>
HFVUHBKQYWUKAB-UHFFFAOYSA-N

>  <SMILES>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)OC5OC(C(O)=O)C(C(C5O)O)O)O)C(=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O17S

>  <Major_Isotope_Mass>
622.120371

>  <ALogP>
-3.2005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05220

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3325 -7.5104 0.0 0
M  V30 2 C 1.4122 -6.5136 0.0 0
M  V30 3 C 2.1559 -8.0778 0.0 0
M  V30 4 O 2.3153 -6.0842 0.0 0
M  V30 5 O 0.5888 -5.9462 0.0 0
M  V30 6 C 0.6685 -4.9494 0.0 0
M  V30 7 C -0.1549 -4.3819 0.0 0
M  V30 8 C -1.0979 -4.7146 0.0 0
M  V30 9 C -0.1798 -3.3822 0.0 0
M  V30 10 C -1.7057 -3.9205 0.0 0
M  V30 11 C 0.3536 -2.4581 0.0 0
M  V30 12 C -1.1383 -3.097 0.0 0
M  V30 13 O -2.6642 -3.6353 0.0 0
M  V30 14 O -0.0757 -1.555 0.0 0
M  V30 15 O 1.3528 -2.498 0.0 0
M  V30 16 C -1.7461 -2.3029 0.0 0
M  V30 17 C -2.6891 -2.6356 0.0 0
M  V30 18 C -1.0725 -1.4753 0.0 0
M  V30 19 C 1.887 -1.6526 0.0 0
M  V30 20 O -3.5125 -2.0682 0.0 0
M  V30 21 O 2.8862 -1.6925 0.0 0
M  V30 22 C 1.4219 -0.7673 0.0 0
M  V30 23 C 3.4203 -0.8471 0.0 0
M  V30 24 O 0.4227 -0.7275 0.0 0
M  V30 25 C 1.956 0.078 0.0 0
M  V30 26 C 2.9552 0.0381 0.0 0
M  V30 27 C 4.4195 -0.887 0.0 0
M  V30 28 O 1.491 0.9632 0.0 0
M  V30 29 O 3.4894 0.8835 0.0 0
M  V30 30 O 4.8846 -1.7722 0.0 0
M  V30 31 C 3.0243 1.7687 0.0 0
M  V30 32 O 2.0251 1.8086 0.0 0
M  V30 33 C 3.5584 2.6141 0.0 0
M  V30 34 C 1.56 2.6939 0.0 0
M  V30 35 O 4.5576 2.5743 0.0 0
M  V30 36 C 3.0934 3.4994 0.0 0
M  V30 37 C 0.5608 2.7338 0.0 0
M  V30 38 C 2.0942 3.5393 0.0 0
M  V30 39 O 3.6275 4.3448 0.0 0
M  V30 40 O 0.0267 1.8884 0.0 0
M  V30 41 O 0.0957 3.619 0.0 0
M  V30 42 O 1.6291 4.4246 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 10 12
M  V30 43 1 16 17
M  V30 44 2 16 18
M  V30 45 1 25 26
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPHh@LBCKGLbnmckodV^QYP@cIEBeDheDdmieELemDhieEIixEyDMMcSSTuUUTuUUUUUSUM@@@ !BiQBKV~|fuDReDMQDpMDYhMJpepKH@l`B_dBWo]JpFZCH@i\BuDSWoW{@UpKH@m\B_lBWo_y@UpIW@oy@ROrW@gy@e{u~@L`BepJW@l`}_dA~P@

>  <Molecule Name>
BTM05221

>  <Molecule Name 2>
BTM05221

>  <InChI>
InChI=1S/C24H30O17S/c1-42-24(34)36-4-6-2-8-11-7(20(33)37-8)5-35-21(10(6)11)41-22-16(30)14(28)17(9(3-25)38-22)39-23-15(29)12(26)13(27)18(40-23)19(31)32/h2,5,8-18,21-23,25-30H,3-4H2,1H3,(H,31,32)

>  <InChiKey>
DOEDRGWXWZXAJK-UHFFFAOYSA-N

>  <SMILES>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)OC5OC(C(O)=O)C(C(C5O)O)O)O)O)C(=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O17S

>  <Major_Isotope_Mass>
622.12037

>  <ALogP>
-3.2005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05221

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.1651 -4.6687 0.0 0
M  V30 2 C -2.2991 -4.1687 0.0 0
M  V30 3 C -4.0312 -4.1687 0.0 0
M  V30 4 O -2.2991 -3.1687 0.0 0
M  V30 5 O -1.4331 -4.6687 0.0 0
M  V30 6 C -0.5671 -4.1687 0.0 0
M  V30 7 C 0.2989 -4.6687 0.0 0
M  V30 8 C 0.4034 -5.6632 0.0 0
M  V30 9 C 1.2124 -4.2619 0.0 0
M  V30 10 C 1.3815 -5.8711 0.0 0
M  V30 11 C 1.8179 -3.3833 0.0 0
M  V30 12 C 1.8815 -5.0051 0.0 0
M  V30 13 O 2.0507 -6.6143 0.0 0
M  V30 14 O 2.8179 -3.3833 0.0 0
M  V30 15 O 1.3528 -2.498 0.0 0
M  V30 16 C 2.8597 -5.213 0.0 0
M  V30 17 C 2.9642 -6.2075 0.0 0
M  V30 18 C 3.3179 -4.2493 0.0 0
M  V30 19 C 1.887 -1.6526 0.0 0
M  V30 20 O 3.8302 -6.7075 0.0 0
M  V30 21 O 2.8862 -1.6925 0.0 0
M  V30 22 C 1.4219 -0.7673 0.0 0
M  V30 23 C 3.4203 -0.8471 0.0 0
M  V30 24 O 0.4227 -0.7275 0.0 0
M  V30 25 C 1.956 0.078 0.0 0
M  V30 26 C 2.9552 0.0381 0.0 0
M  V30 27 C 4.4195 -0.887 0.0 0
M  V30 28 O 1.491 0.9632 0.0 0
M  V30 29 O 3.4894 0.8835 0.0 0
M  V30 30 O 4.8846 -1.7722 0.0 0
M  V30 31 C 5.8838 -1.8121 0.0 0
M  V30 32 O 6.3488 -2.6974 0.0 0
M  V30 33 C 6.4179 -0.9667 0.0 0
M  V30 34 C 7.348 -2.7373 0.0 0
M  V30 35 O 5.9528 -0.0815 0.0 0
M  V30 36 C 7.4171 -1.0066 0.0 0
M  V30 37 C 7.8131 -3.6225 0.0 0
M  V30 38 C 7.8822 -1.8919 0.0 0
M  V30 39 O 7.9512 -0.1612 0.0 0
M  V30 40 O 7.279 -4.4679 0.0 0
M  V30 41 O 8.8123 -3.6624 0.0 0
M  V30 42 O 8.8814 -1.9318 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 10 12
M  V30 43 1 16 17
M  V30 44 2 16 18
M  V30 45 1 25 26
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPHh@LBCKGLbnmckodV^QYP@cIEBeDheDdmieELdUDhieEIixEyDMMcSSTuUUTuUUUUUSUM@@@ !BiVCKNu|fe@ReXIPD@MDYPMIPMwpH_@a|_`@wo]IPFT@H_C]|e@RwoWx@MpJH_G]|_`CWo_x@MpHw?M^}_g?W?M_}?`Bw@{x?u?pw?@`}uwwW?P

>  <Molecule Name>
BTM05222

>  <Molecule Name 2>
BTM05222

>  <InChI>
InChI=1S/C24H30O17S/c1-42-24(34)37-3-6-2-8-11-7(20(33)38-8)4-35-21(10(6)11)41-23-17(30)13(26)12(25)9(39-23)5-36-22-16(29)14(27)15(28)18(40-22)19(31)32/h2,4,8-18,21-23,25-30H,3,5H2,1H3,(H,31,32)

>  <InChiKey>
HFMNBHBSQXYOBE-UHFFFAOYSA-N

>  <SMILES>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(COC5OC(C(O)=O)C(C(C5O)O)O)O4)O)O)O)C(=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30O17S

>  <Major_Isotope_Mass>
622.120371

>  <ALogP>
-3.2005

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05222

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.5912 -7.3626 0.0 0
M  V30 2 O 6.4765 -7.8277 0.0 0
M  V30 3 O 4.7059 -6.8976 0.0 0
M  V30 4 O 6.0563 -6.4773 0.0 0
M  V30 5 O 5.1262 -8.2479 0.0 0
M  V30 6 C 5.5222 -5.6319 0.0 0
M  V30 7 C 5.9872 -4.7467 0.0 0
M  V30 8 O 5.4531 -3.9013 0.0 0
M  V30 9 C 6.9864 -4.7068 0.0 0
M  V30 10 C 5.9182 -3.016 0.0 0
M  V30 11 O 7.5206 -5.5522 0.0 0
M  V30 12 C 7.4515 -3.8215 0.0 0
M  V30 13 O 5.384 -2.1706 0.0 0
M  V30 14 C 6.9174 -2.9761 0.0 0
M  V30 15 O 8.4507 -3.7816 0.0 0
M  V30 16 C 5.8491 -1.2853 0.0 0
M  V30 17 O 7.3824 -2.0909 0.0 0
M  V30 18 O 6.8491 -1.2853 0.0 0
M  V30 19 C 5.2436 -0.4067 0.0 0
M  V30 20 C 7.3491 -0.4193 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 5.9128 0.3364 0.0 0
M  V30 23 C 6.8909 0.5443 0.0 0
M  V30 24 C 4.4346 0.9945 0.0 0
M  V30 25 C 3.4641 -0.5 0.0 0
M  V30 26 C 5.4128 1.2024 0.0 0
M  V30 27 C 6.9954 1.5388 0.0 0
M  V30 28 O 2.598 0.0 0.0 0
M  V30 29 O 6.0819 1.9455 0.0 0
M  V30 30 O 7.8615 2.0388 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 S 0.866 0.0 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 28 31
M  V30 31 1 31 32
M  V30 32 2 31 33
M  V30 33 1 32 34
M  V30 34 1 12 14
M  V30 35 1 22 23
M  V30 36 1 24 26
M  V30 37 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPGD@HDLBNECG@hmck`P@cxHrRPyQJJYKSJIQKIHqZVUM]SKGKUUUUUUKUSSUP@@ !B?IM}TyPrJsHTCYPrE@u~NNPrJ{JTtiPM_cc~vIPreCI~vIPMeCJV~yPr@ItxDPOck@LxD_h{eCH|k@Oc~co{e`Oc

>  <Molecule Name>
BTM05223

>  <Molecule Name 2>
BTM05223

>  <InChI>
InChI=1S/C18H22O14S2/c1-33-18(23)28-3-6-2-8-11-7(15(22)30-8)4-27-16(10(6)11)32-17-14(21)13(20)12(19)9(31-17)5-29-34(24,25)26/h2,4,8-14,16-17,19-21H,3,5H2,1H3,(H,24,25,26)

>  <InChiKey>
PPUSKIBVSQZUIY-UHFFFAOYSA-N

>  <SMILES>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(COS(O)(=O)=O)O4)O)O)O)C(=O)O2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22O14S2

>  <Major_Isotope_Mass>
526.045097

>  <ALogP>
-1.6046

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05223

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 2.4999 0.0 0 CHG=1
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 0.866 3.0 0.0 0
M  V30 5 O 2.598 0.9999 0.0 0
M  V30 6 O 0.866 0.9999 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C -0.9135 -0.0932 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0
M  V30 11 C -1.5826 -0.8364 0.0 0
M  V30 12 C 0.3536 -2.4581 0.0 0
M  V30 13 C -1.0826 -1.7024 0.0 0
M  V30 14 O -2.5608 -1.0443 0.0 0
M  V30 15 O -0.1463 -3.3242 0.0 0
M  V30 16 O 1.3528 -2.498 0.0 0
M  V30 17 C -1.7518 -2.4455 0.0 0
M  V30 18 C -2.6653 -2.0388 0.0 0
M  V30 19 C -1.1463 -3.3242 0.0 0
M  V30 20 C 1.8179 -3.3833 0.0 0
M  V30 21 O -3.5313 -2.5388 0.0 0
M  V30 22 O 1.2838 -4.2287 0.0 0
M  V30 23 C 2.8171 -3.4232 0.0 0
M  V30 24 C 1.7488 -5.114 0.0 0
M  V30 25 O 3.3512 -2.5778 0.0 0
M  V30 26 C 3.2822 -4.3084 0.0 0
M  V30 27 C 2.748 -5.1538 0.0 0
M  V30 28 C 1.2147 -5.9594 0.0 0
M  V30 29 O 4.2814 -4.3483 0.0 0
M  V30 30 O 3.2131 -6.0391 0.0 0
M  V30 31 O 1.6798 -6.8446 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 11 13
M  V30 32 1 17 18
M  V30 33 2 17 19
M  V30 34 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodPMHHBJKGOBjackg`@`B\dbeRbTRbRVtrbfRTLBbBRfVjZfjjjfjjji`@@ !Bza|T~M|f`Adkn~h_J{n?cb[_S\?p_[]}mwu~_?B|S\|fw{^}|Gtkn{B|_k?po[]}lGu~o?B|og?po_B}

>  <Molecule Name>
BTM05224

>  <Molecule Name 2>
BTM05224

>  <InChI>
InChI=1S/C19H25O11S/c1-31(2)19(25)27-5-7-3-9-12-8(16(24)28-9)6-26-17(11(7)12)30-18-15(23)14(22)13(21)10(4-20)29-18/h3,6,9-15,17-18,20-23H,4-5H2,1-2H3/q+1

>  <InChiKey>
YKHWTVWDFGRIQU-UHFFFAOYSA-N

>  <SMILES>
C[S+](C(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25O11S

>  <Major_Isotope_Mass>
461.111758

>  <ALogP>
-2.0441

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05224

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_SMILE>
CSC(=O)OCC1=CC2C3C(=COC(C13)OC4C(C(C(C(CO)O4)O)O)O)C(=O)O2

>  <Precursor_InChI>
InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3

>  <Precursor_InChIKey>
OJISWUQNQQWEND-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
446.0882

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -5.25 0.0 0
M  V30 2 C 6.4951 -4.5 0.0 0
M  V30 3 C 6.4951 -3.0 0.0 0
M  V30 4 C 5.1961 -5.25 0.0 0
M  V30 5 C 5.1961 -2.25 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -6.75 0.0 0
M  V30 8 C 3.8971 -4.5 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 9.0932 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 3.8971 -7.5 0.0 0
M  V30 14 C 6.4951 -7.5 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 9.0932 0.0 0.0 0
M  V30 18 C 3.8971 -9.0 0.0 0
M  V30 19 C 6.4951 -9.0 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 C 5.1961 -9.75 0.0 0
M  V30 24 C 7.7942 2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 5.1961 -11.25 0.0 0
M  V30 27 C 8.5442 3.549 0.0 0
M  V30 28 C 7.0442 3.549 0.0 0
M  V30 29 C 1.299 1.5 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 31 C 6.4951 -12.0 0.0 0
M  V30 32 O 6.4951 -13.5 0.0 0
M  V30 33 C 7.7942 -11.25 0.0 0
M  V30 34 C 7.7942 -14.25 0.0 0
M  V30 35 O 7.7942 -9.75 0.0 0
M  V30 36 C 9.0932 -12.0 0.0 0
M  V30 37 C 7.7942 -15.75 0.0 0
M  V30 38 C 9.0932 -13.5 0.0 0
M  V30 39 O 10.3923 -11.25 0.0 0
M  V30 40 O 6.4951 -16.5 0.0 0
M  V30 41 O 9.0932 -16.5 0.0 0
M  V30 42 O 10.3923 -14.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 8 9
M  V30 43 1 12 15
M  V30 44 1 19 23
M  V30 45 1 22 24
M  V30 46 1 36 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPM@@@AELiodV^QY\bbbbbbafRRRrrbb\RbfTW@fcbSUWVMKPSD@TEIMUUUUMPT@@@ !B_c|H?[_}_k|H_C]|_k|woX`}_`AHoWx@estH_Gx?bGrW_@}|BGtHoP`}CsvHoGx?u{q@ydhoBKtwoS_]@W}W_C\}o`Awo_x?UwsW_Hc}MstwOP

>  <Molecule Name>
BTM05225

>  <Molecule Name 2>
BTM05225

>  <InChI>
InChI=1S/C31H32O11/c1-14(2)5-10-18-26-17(11-12-31(3,4)42-26)21(32)20-22(33)19(13-39-27(18)20)15-6-8-16(9-7-15)40-30-25(36)23(34)24(35)28(41-30)29(37)38/h5-9,11-13,23-25,28,30,32,34-36H,10H2,1-4H3,(H,37,38)

>  <InChiKey>
JMVMIVDBDPSITN-UHFFFAOYSA-N

>  <SMILES>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)CC=C(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H32O11

>  <Major_Isotope_Mass>
580.194462

>  <ALogP>
4.0555

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05225

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)CC=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3

>  <Precursor_InChIKey>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.1623

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -5.25 0.0 0
M  V30 2 C 6.4951 -4.5 0.0 0
M  V30 3 C 6.4951 -3.0 0.0 0
M  V30 4 C 5.1961 -5.25 0.0 0
M  V30 5 C 5.1961 -2.25 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -6.75 0.0 0
M  V30 8 C 3.8971 -4.5 0.0 0
M  V30 9 O 3.8971 -3.0 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 9.0932 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 3.8971 -7.5 0.0 0
M  V30 14 C 6.4951 -7.5 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 10.3923 -2.25 0.0 0
M  V30 18 C 9.0932 0.0 0.0 0
M  V30 19 C 3.8971 -9.0 0.0 0
M  V30 20 C 6.4951 -9.0 0.0 0
M  V30 21 O 6.4951 1.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 O 10.3923 -0.75 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0
M  V30 25 C 9.0932 1.5 0.0 0
M  V30 26 C 5.1961 -9.75 0.0 0
M  V30 27 C 7.7942 2.25 0.0 0
M  V30 28 C 1.299 0.0 0.0 0
M  V30 29 C 11.6913 0.0 0.0 0
M  V30 30 O 11.6913 -4.5 0.0 0
M  V30 31 C 12.9903 -2.25 0.0 0
M  V30 32 O 5.1961 -11.25 0.0 0
M  V30 33 C 8.5442 3.549 0.0 0
M  V30 34 C 7.0442 3.549 0.0 0
M  V30 35 C 1.299 1.5 0.0 0
M  V30 36 C 0.0 -0.75 0.0 0
M  V30 37 C 11.6913 1.5 0.0 0
M  V30 38 C 12.9903 -0.75 0.0 0
M  V30 39 O 14.2894 -3.0 0.0 0
M  V30 40 O 10.3923 2.25 0.0 0
M  V30 41 O 12.9903 2.25 0.0 0
M  V30 42 O 14.2894 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 2 18 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 28 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 29 38
M  V30 38 1 31 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 8 9
M  V30 43 1 12 15
M  V30 44 1 20 26
M  V30 45 1 25 27
M  V30 46 1 31 38
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWPM@@@AEBfkof^QY\bbbbbbabRRRbVRTrbbf|W@fcfTprsuKPSD@UAUIMUUUMPT@@@ !BU?q~`M_]UwqH`oy_UwqWw[{@RCu~pD`}eyuH`i]|RHIHPkx_@W~~PKy@o`CHwSy@MpNHpi]|ROq~Wxa|oe|tAKNxodAWwWy@rMuHwU_|ROqH?@

>  <Molecule Name>
BTM05226

>  <Molecule Name 2>
BTM05226

>  <InChI>
InChI=1S/C31H32O11/c1-14(2)5-10-17-25-18(11-12-31(3,4)42-25)27(40-30-24(36)22(34)23(35)28(41-30)29(37)38)20-21(33)19(13-39-26(17)20)15-6-8-16(32)9-7-15/h5-9,11-13,22-24,28,30,32,34-36H,10H2,1-4H3,(H,37,38)

>  <InChiKey>
SXURKSSCMWLCDD-UHFFFAOYSA-N

>  <SMILES>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2OC4OC(C(O)C(O)C4O)C(O)=O)C5=CC=C(O)C=C5)CC=C(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H32O11

>  <Major_Isotope_Mass>
580.194462

>  <ALogP>
4.0555

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05226

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)CC=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3

>  <Precursor_InChIKey>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.1623

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 -12.0 0.0 0
M  V30 2 O 3.1471 -10.7009 0.0 0
M  V30 3 O 4.6471 -13.299 0.0 0
M  V30 4 O 5.1961 -11.25 0.0 0
M  V30 5 O 2.598 -12.75 0.0 0
M  V30 6 C 5.1961 -9.75 0.0 0
M  V30 7 C 6.4951 -9.0 0.0 0
M  V30 8 C 3.8971 -9.0 0.0 0
M  V30 9 C 6.4951 -7.5 0.0 0
M  V30 10 C 3.8971 -7.5 0.0 0
M  V30 11 C 5.1961 -6.75 0.0 0
M  V30 12 C 5.1961 -5.25 0.0 0
M  V30 13 C 6.4951 -4.5 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 O 7.7942 -5.25 0.0 0
M  V30 16 C 6.4951 -3.0 0.0 0
M  V30 17 O 3.8971 -3.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 21 O 9.0932 -3.0 0.0 0
M  V30 22 C 7.7942 -0.75 0.0 0
M  V30 23 C 6.4951 0.0 0.0 0
M  V30 24 C 3.8971 0.0 0.0 0
M  V30 25 C 9.0932 0.0 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 C 9.0932 1.5 0.0 0
M  V30 29 C 7.7942 2.25 0.0 0
M  V30 30 C 1.299 0.0 0.0 0
M  V30 31 C 8.5442 3.549 0.0 0
M  V30 32 C 7.0442 3.549 0.0 0
M  V30 33 C 1.299 1.5 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 10 11
M  V30 35 1 17 18
M  V30 36 1 22 23
M  V30 37 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZPAH@HDLBG@bi`@cIIChdlhhmLhiddehiHhEETul\mP@Tm@PUSMTQ@@@ !B]@\K^p`BUwqH_SC|_c?Ho[A}_c~HoPa|_k}~@Ha}BKu~oxc|RCu~@Db}bOq~Otc|bKvHoX`}RKq~OtCfbb~Ho]^}

>  <Molecule Name>
BTM05227

>  <Molecule Name 2>
BTM05227

>  <InChI>
InChI=1S/C25H24O8S/c1-14(2)5-10-18-23-17(11-12-25(3,4)32-23)21(26)20-22(27)19(13-31-24(18)20)15-6-8-16(9-7-15)33-34(28,29)30/h5-9,11-13,26H,10H2,1-4H3,(H,28,29,30)

>  <InChiKey>
QZZFJEMDLMZQHL-UHFFFAOYSA-N

>  <SMILES>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(OS(O)(=O)=O)C=C4)CC=C(C)C)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H24O8S

>  <Major_Isotope_Mass>
484.119189

>  <ALogP>
5.4649

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05227

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_SMILE>
O1C(C=CC=2C1=C(C=3OC=C(C(=O)C3C2O)C4=CC=C(O)C=C4)CC=C(C)C)(C)C

>  <Precursor_InChI>
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3

>  <Precursor_InChIKey>
HGHOPAZIUPORIN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
404.1623

>  <Dataset Name>
Natural_insecticides_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.9316 -3.034 0.0 0
M  V30 2 O 9.3383 -3.9476 0.0 0
M  V30 3 C 7.937 -2.9295 0.0 0
M  V30 4 C 9.5193 -2.225 0.0 0
M  V30 5 C 7.3492 -3.7385 0.0 0
M  V30 6 C 7.5303 -2.016 0.0 0
M  V30 7 C 6.3547 -3.634 0.0 0
M  V30 8 C 6.5358 -1.9114 0.0 0
M  V30 9 C 5.948 -2.7205 0.0 0
M  V30 10 C 4.9535 -2.6159 0.0 0
M  V30 11 C 4.5467 -1.7024 0.0 0
M  V30 12 C 5.0467 -0.8364 0.0 0
M  V30 13 C 3.5686 -1.4945 0.0 0
M  V30 14 C 4.3776 -0.0932 0.0 0
M  V30 15 C 6.0249 -0.6284 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 2.8254 -2.1636 0.0 0
M  V30 18 C 4.6866 0.8577 0.0 0
M  V30 19 C 6.3339 0.3225 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 5.6648 1.0657 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 F 5.9738 2.0167 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 27 O -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 O 0.866 -2.0 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 C -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -0.866 -2.9999 0.0 0
M  V30 35 O -2.598 1.0 0.0 0
M  V30 36 O -3.4641 -0.4999 0.0 0
M  V30 37 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 8 9
M  V30 38 1 14 16
M  V30 39 1 19 21
M  V30 40 1 31 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQPID@HNaekhT\RP@ajPrRZYKIQQQI[IPjIQSJK`RsqHixEh@IhFBJZjjihb@`dP !B`AdknzT`wr[jGrm{JwojGrn{za|`iUNg_g?p_Drg_w{p?_C}iQ?p_M|Y|Gtk~JT_wqeegroxwygjHK~YiQ|k~JoxEKo_f]~Y

>  <Molecule Name>
BTM05228

>  <Molecule Name 2>
BTM05228

>  <InChI>
InChI=1S/C26H25FO9S/c1-12-17(9-13-3-6-15(7-4-13)37(2)34)16-8-5-14(27)10-19(16)18(12)11-20(28)35-26-23(31)21(29)22(30)24(36-26)25(32)33/h3-10,21-24,26,29-31H,11H2,1-2H3,(H,32,33)/b17-9-

>  <InChiKey>
ZGOXLKUBXKIPQX-MFOYZWKCSA-N

>  <SMILES>
C/1(\C(=C(CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C3=C1C=CC(=C3)F)C)=C/C4=CC=C(S(=O)C)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H25FO9S

>  <Major_Isotope_Mass>
532.120332

>  <ALogP>
1.8939

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05228

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

>  <Precursor_SMILE>
C/1(\C(=C(CC(=O)O)C2=C1C=CC(=C2)F)C)=C/C3=CC=C(S(=O)C)C=C3

>  <Precursor_InChI>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

>  <Precursor_InChIKey>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

>  <Precursor_Major_Isotope_Mass>
356.0882

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.6636 -3.034 0.0 0 CFG=2
M  V30 2 O 11.0703 -3.9476 0.0 0
M  V30 3 C 9.6691 -2.9295 0.0 0
M  V30 4 C 11.2514 -2.225 0.0 0
M  V30 5 C 9.0813 -3.7385 0.0 0
M  V30 6 C 9.2623 -2.016 0.0 0
M  V30 7 C 8.0868 -3.634 0.0 0
M  V30 8 C 8.2678 -1.9114 0.0 0
M  V30 9 C 7.68 -2.7205 0.0 0
M  V30 10 C 6.6855 -2.6159 0.0 0
M  V30 11 C 6.2788 -1.7024 0.0 0
M  V30 12 C 6.7788 -0.8364 0.0 0
M  V30 13 C 5.3006 -1.4945 0.0 0
M  V30 14 C 6.1096 -0.0932 0.0 0
M  V30 15 C 7.7569 -0.6284 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C 4.5575 -2.1636 0.0 0
M  V30 18 C 6.4187 0.8577 0.0 0
M  V30 19 C 8.0659 0.3225 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 7.3968 1.0657 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 F 7.7058 2.0167 0.0 0
M  V30 24 O 3.4641 -1.5 0.0 0
M  V30 25 N 2.598 0.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4 CFG=3
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 8 9
M  V30 30 1 14 16
M  V30 31 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 1)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fk`Q@Ap{lx@aladdtrVRbbbRvRaRgAV|dkP@SPLDTuLQ@EDIH !B`AdknzT`wr[jGrm{JwojGrn{za|`iUNg_g?p_Drg_w{p?_C}iQ?p_M|Y|Gtk~JT_wqfeGqR{wqd

>  <Molecule Name>
BTM05229

>  <Molecule Name 2>
BTM05229

>  <InChI>
InChI=1S/C22H20FNO4S/c1-13-18(9-14-3-6-16(7-4-14)29(2)28)17-8-5-15(23)10-20(17)19(13)11-21(25)24-12-22(26)27/h3-10H,11-12H2,1-2H3,(H,24,25)(H,26,27)/b18-9-

>  <InChiKey>
YHIPTYHDOZQZLO-NVMNQCDNSA-N

>  <SMILES>
C/1(\C(=C(CC(=O)NCC(O)=O)C2=C1C=CC(=C2)F)C)=C/C3=CC=C(S(=O)C)C=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H20FNO4S

>  <Major_Isotope_Mass>
413.109707

>  <ALogP>
2.8595

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05229

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

>  <Precursor_SMILE>
C/1(\C(=C(CC(=O)O)C2=C1C=CC(=C2)F)C)=C/C3=CC=C(S(=O)C)C=C3

>  <Precursor_InChI>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

>  <Precursor_InChIKey>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

>  <Precursor_Major_Isotope_Mass>
356.0882

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.4793 -2.2453 0.0 0
M  V30 2 C 5.8915 -1.4363 0.0 0
M  V30 3 C 6.2982 -0.5228 0.0 0
M  V30 4 C 4.897 -1.5408 0.0 0
M  V30 5 O 7.2928 -0.4182 0.0 0
M  V30 6 N 5.7105 0.2861 0.0 0
M  V30 7 N 4.3092 -0.7318 0.0 0
M  V30 8 C 4.7159 0.1816 0.0 0
M  V30 9 C 3.3147 -0.8364 0.0 0 CFG=2
M  V30 10 O 4.1282 0.9906 0.0 0
M  V30 11 O 2.6455 -0.0932 0.0 0
M  V30 12 C 2.8147 -1.7024 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 C 1.8365 -1.4945 0.0 0 CFG=1
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 1.0934 -2.1636 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 18 C 1.3013 -3.1418 0.0 0
M  V30 19 O 0.5582 -3.8109 0.0 0
M  V30 20 C 2.2524 -3.4508 0.0 0
M  V30 21 C 0.7661 -4.789 0.0 0
M  V30 22 O 2.9955 -2.7816 0.0 0
M  V30 23 C 2.4603 -4.4289 0.0 0
M  V30 24 C 0.0229 -5.4582 0.0 0
M  V30 25 C 1.7171 -5.098 0.0 0
M  V30 26 O 3.4113 -4.7379 0.0 0
M  V30 27 O -0.928 -5.1491 0.0 0
M  V30 28 O 0.2308 -6.4363 0.0 0
M  V30 29 O 1.925 -6.0762 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7 CFG=1
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 14 12
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQj@JLIIW`ikM^s`dDfYu[UWefvV\MYhzVjZjjjjijk@dZV`@ !Bu{u~O}_|bKwWo]^}u?sW?M^}tPBOcU~frpQMtC?QOxzMc{|qKB]McpBNS\|?tRpgKB\SFDvOSX|

>  <Molecule Name>
BTM05230

>  <Molecule Name 2>
BTM05230

>  <InChI>
InChI=1S/C15H19FN2O11/c16-4-2-18(15(26)17-12(4)23)7-1-5(6(3-19)27-7)28-14-10(22)8(20)9(21)11(29-14)13(24)25/h2,5-11,14,19-22H,1,3H2,(H,24,25)(H,17,23,26)/t5-,6+,7+,8?,9?,10?,11?,14?/m0/s1

>  <InChiKey>
PXVPNJCKIFQMHK-YFTSSJHOSA-N

>  <SMILES>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19FN2O11

>  <Major_Isotope_Mass>
422.097288

>  <ALogP>
-2.2066

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05230

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

>  <Precursor_InChIKey>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_Major_Isotope_Mass>
246.0651

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.4832 3.2385 0.0 0
M  V30 2 C 5.4887 3.134 0.0 0
M  V30 3 C 4.9009 3.943 0.0 0
M  V30 4 C 5.082 2.2205 0.0 0
M  V30 5 O 5.3076 4.8566 0.0 0
M  V30 6 N 3.9064 3.8385 0.0 0
M  V30 7 N 4.0874 2.1159 0.0 0
M  V30 8 C 3.4997 2.9249 0.0 0
M  V30 9 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 10 O 2.5051 2.8204 0.0 0
M  V30 11 O 2.7026 0.9945 0.0 0
M  V30 12 C 4.1807 0.3364 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 9 7 CFG=1
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 13 11
M  V30 13 1 14 12
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQj@JLIIW`ikM^s`dDfYu[U]efvV\MYhzVjZjjjjijk@dZV`@ !Bu{u~O}_|bKwWo]^}u?sW?M^}tPBOcU~frpQMtM?QOxyMtK~NkAaMt@AQsY@?SjpXkNccitwPs]@

>  <Molecule Name>
BTM05231

>  <Molecule Name 2>
BTM05231

>  <InChI>
InChI=1S/C15H19FN2O11/c16-4-2-18(15(26)17-12(4)23)7-1-5(19)6(28-7)3-27-14-10(22)8(20)9(21)11(29-14)13(24)25/h2,5-11,14,19-22H,1,3H2,(H,24,25)(H,17,23,26)/t5-,6+,7+,8?,9?,10?,11?,14?/m0/s1

>  <InChiKey>
LWUUYYGVBIJNSJ-YFTSSJHOSA-N

>  <SMILES>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H](C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H19FN2O11

>  <Major_Isotope_Mass>
422.097288

>  <ALogP>
-2.2066

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05231

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

>  <Precursor_InChIKey>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_Major_Isotope_Mass>
246.0651

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 C -2.9839 0.1816 0.0 0
M  V30 15 C -3.1649 -1.5408 0.0 0
M  V30 16 O -2.3961 0.9906 0.0 0
M  V30 17 N -3.9784 0.2861 0.0 0
M  V30 18 C -4.1595 -1.4363 0.0 0
M  V30 19 C -4.5662 -0.5228 0.0 0
M  V30 20 F -4.7472 -2.2453 0.0 0
M  V30 21 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPI@CA`cANJ|T@QfPrRPyQJHqQYJVhiVjjjifflL`iI@@ !BxP@`~eJOwxz@tUJOPNf}Ux{_wsETvxb}_c~H?M^}bKvHoXc|bOrHoP

>  <Molecule Name>
BTM05232

>  <Molecule Name 2>
BTM05232

>  <InChI>
InChI=1S/C9H11FN2O8S/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H,16,17,18)/t5-,6+,7+/m0/s1

>  <InChiKey>
XXSSQZBYOXEVLY-RRKCRQDMSA-N

>  <SMILES>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11FN2O8S

>  <Major_Isotope_Mass>
326.022015

>  <ALogP>
-0.6107

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05232

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

>  <Precursor_InChIKey>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_Major_Isotope_Mass>
246.0651

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 C -1.1214 0.8848 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 12 O -2.0725 1.1939 0.0 0
M  V30 13 N -1.4894 -2.6159 0.0 0
M  V30 14 C -2.4839 -2.7205 0.0 0
M  V30 15 C -0.9016 -3.4249 0.0 0
M  V30 16 O -3.0717 -1.9114 0.0 0
M  V30 17 N -2.8906 -3.634 0.0 0
M  V30 18 C -1.3083 -4.3385 0.0 0
M  V30 19 C -2.3028 -4.443 0.0 0
M  V30 20 F -0.7205 -5.1475 0.0 0
M  V30 21 O -2.7096 -5.3566 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=3
M  V30 10 1 11 8
M  V30 11 1 10 12
M  V30 12 1 11 13 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPI@CA`cAAZ|T@QfPrRPzJKKQQYHRhiVjjjifflTSDj@@ !BaR@pXlrgOsD@CorHeCn@zTuPtEH?c`b}_k|H_C^}BKtHoPa|BOpHoP

>  <Molecule Name>
BTM05233

>  <Molecule Name 2>
BTM05233

>  <InChI>
InChI=1S/C9H11FN2O8S/c10-4-2-12(9(15)11-8(4)14)7-1-5(6(3-13)19-7)20-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H,16,17,18)/t5-,6+,7+/m0/s1

>  <InChiKey>
USHYGUYEGDXPNX-RRKCRQDMSA-N

>  <SMILES>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H11FN2O8S

>  <Major_Isotope_Mass>
326.022015

>  <ALogP>
-0.6107

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05233

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)F)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

>  <Precursor_InChIKey>
ODKNJVUHOIMIIZ-RRKCRQDMSA-N

>  <Precursor_Major_Isotope_Mass>
246.0651

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6062 -0.7523 0.0 0 CHG=1
M  V30 2 C 2.6062 -2.257 0.0 0
M  V30 3 C 3.9093 0.0 0.0 0 CFG=1
M  V30 4 C 1.3031 0.0 0.0 0
M  V30 5 O 3.9093 -3.0094 0.0 0
M  V30 6 C 1.3031 -3.0094 0.0 0
M  V30 7 C 3.9093 1.5047 0.0 0 CFG=2
M  V30 8 C 5.2124 -0.7523 0.0 0
M  V30 9 C 5.2124 2.257 0.0 0 CFG=1
M  V30 10 C 2.6062 2.257 0.0 0 CFG=1
M  V30 11 C 6.5155 0.0 0.0 0
M  V30 12 C 6.5155 1.5047 0.0 0 CFG=2
M  V30 13 C 5.2124 3.7617 0.0 0
M  V30 14 C 2.6062 3.7617 0.0 0 CFG=2
M  V30 15 C 1.1751 1.792 0.0 0
M  V30 16 C 7.8186 -0.7523 0.0 0
M  V30 17 C 7.8186 2.257 0.0 0
M  V30 18 C 6.5155 3.0094 0.0 0
M  V30 19 C 3.9093 4.5141 0.0 0
M  V30 20 C 1.1751 4.2267 0.0 0 CFG=2
M  V30 21 C 2.5937 5.189 0.0 0
M  V30 22 C 0.2907 3.0094 0.0 0
M  V30 23 C 9.1217 0.0 0.0 0
M  V30 24 C 9.1217 1.5047 0.0 0
M  V30 25 O 1.9871 5.4786 0.0 0
M  V30 26 C -0.2558 4.6917 0.0 0
M  V30 27 O 10.4248 -0.7523 0.0 0
M  V30 28 C 1.1751 6.6613 0.0 0
M  V30 29 C -0.2558 6.1964 0.0 0
M  V30 30 O 1.6401 8.0924 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=1
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 7 3 CFG=1
M  V30 7 1 3 8
M  V30 8 1 9 7
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 10 15 CFG=3
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18 CFG=3
M  V30 18 1 13 19
M  V30 19 1 20 14
M  V30 20 1 14 21 CFG=3
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 20 25
M  V30 25 1 20 26 CFG=1
M  V30 26 2 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 11 12
M  V30 31 1 14 19
M  V30 32 1 20 22
M  V30 33 1 23 24
M  V30 34 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 3 7 9 10 12 14 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egdPBHHBAek`@`B\dbbebTTRbTRQarrfebVUSWVquSUUUMUUTtuUpaFDIIIhkEd`@ !Bu{u~@Hb}u?q~Ox`BupI~@Hb}_`CW?Hc|bOpfg}_|_`BH@hb}aDldyHCQ_`CW?EKPaDoW?HCQb@ITa@

>  <Molecule Name>
BTM05234

>  <Molecule Name 2>
BTM05234

>  <InChI>
InChI=1S/C25H35O4S/c1-15(26)30(4)20-14-16-13-17(27)5-9-23(16,2)18-6-10-24(3)19(22(18)20)7-11-25(24)12-8-21(28)29-25/h13,18-20,22H,5-12,14H2,1-4H3/q+1/t18-,19-,20+,22+,23-,24-,25+,30?/m0/s1

>  <InChiKey>
ULYWQEDUBPZWIG-TUSBLOBUSA-N

>  <SMILES>
[C@@]12(CCC(C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(O5)=O)C)[S+](C(=O)C)C)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H35O4S

>  <Major_Isotope_Mass>
431.225606

>  <ALogP>
0.9129

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05234

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXMSZDCAJNLERA-ZHYRCANASA-N

>  <Precursor_SMILE>
[C@@]12(CCC(C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(O5)=O)C)SC(=O)C)=O)C

>  <Precursor_InChI>
InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

>  <Precursor_InChIKey>
LXMSZDCAJNLERA-ZHYRCANASA-N

>  <Precursor_Major_Isotope_Mass>
416.2021

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9008 -3.3261 0.0 0
M  V30 2 C 2.3763 -2.4747 0.0 0
M  V30 3 N 3.152 -1.8435 0.0 0
M  V30 4 C 1.4637 -2.8836 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.4339 -2.9824 0.0 0
M  V30 7 C 1.75 -3.8417 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C -0.4779 -2.9059 0.0 0
M  V30 11 O 5.1704 -0.5421 0.0 0
M  V30 12 C 4.4618 1.3298 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 C 1.8444 -0.301 0.0 0
M  V30 15 C -1.3599 -2.3521 0.0 0
M  V30 16 C 5.2321 1.9675 0.0 0
M  V30 17 C 3.5244 1.678 0.0 0
M  V30 18 O 1.7062 1.4524 0.0 0
M  V30 19 N 1.732 -1.5 0.0 0
M  V30 20 C -2.2631 -1.9981 0.0 0 CFG=1
M  V30 21 O 6.1695 1.6193 0.0 0
M  V30 22 C 5.0649 2.9534 0.0 0
M  V30 23 C 3.3572 2.664 0.0 0
M  V30 24 C 0.8685 0.9062 0.0 0
M  V30 25 N 0.866 -2.0 0.0 0
M  V30 26 C -2.8942 -1.2224 0.0 0 CFG=2
M  V30 27 C -2.849 -2.8085 0.0 0
M  V30 28 C 4.1275 3.3017 0.0 0
M  V30 29 C 5.8352 3.5911 0.0 0
M  V30 30 C 2.5127 3.1995 0.0 0
M  V30 31 O -0.0232 1.3586 0.0 0
M  V30 32 C 0.9226 -0.0922 0.0 0
M  V30 33 C 0.9119 -3.1155 0.0 0
M  V30 34 C -0.1878 -1.5085 0.0 0
M  V30 35 O -3.7457 -1.7469 0.0 0
M  V30 36 C -3.3031 -0.3099 0.0 0 CFG=2
M  V30 37 O 3.7591 4.2313 0.0 0
M  V30 38 O 1.5831 2.831 0.0 0
M  V30 39 C 2.7611 4.1682 0.0 0 CFG=2
M  V30 40 C -0.8609 0.8125 0.0 0
M  V30 41 O 1.8686 -0.6264 0.0 0
M  V30 42 C 0.0849 -0.6384 0.0 0
M  V30 43 C 0.0 -3.5 0.0 0
M  V30 44 C -0.866 -2.0 0.0 0
M  V30 45 C -3.4619 0.6774 0.0 0 CFG=1
M  V30 46 C -4.2613 -0.5961 0.0 0
M  V30 47 O 1.2526 4.5136 0.0 0
M  V30 48 C 2.8419 5.1649 0.0 0
M  V30 49 C -1.7527 1.2649 0.0 0
M  V30 50 C -0.8068 -0.1859 0.0 0
M  V30 51 O 0.137 -1.788 0.0 0
M  V30 52 N -0.9385 -3.0564 0.0 0
M  V30 53 O -4.4615 0.6488 0.0 0
M  V30 54 C -3.3597 1.6721 0.0 0 CFG=2
M  V30 55 C 0.2653 4.3548 0.0 0
M  V30 56 O -1.8068 2.2634 0.0 0
M  V30 57 O -2.5904 0.7188 0.0 0
M  V30 58 O -1.6445 -0.7321 0.0 0
M  V30 59 C -1.732 -3.5 0.0 0
M  V30 60 C -3.0035 2.6065 0.0 0 CFG=2
M  V30 61 C -4.3326 1.9033 0.0 0
M  V30 62 C -0.7294 4.457 0.0 0
M  V30 63 O -3.8835 3.0816 0.0 0
M  V30 64 C -2.4177 3.4169 0.0 0 CFG=1
M  V30 65 C -1.642 4.0481 0.0 0 CFG=1
M  V30 66 C -3.912 4.0812 0.0 0
M  V30 67 C -3.1141 4.054 0.0 0
M  V30 68 O -2.1665 4.8995 0.0 0
M  V30 69 O -3.0606 4.6057 0.0 0
M  V30 70 C -4.7919 4.5563 0.0 0
M  V30 71 C -1.6914 5.7794 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 26 20
M  V30 26 1 20 27 CFG=3
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 25 34
M  V30 34 1 26 35 CFG=3
M  V30 35 1 36 26
M  V30 36 1 28 37
M  V30 37 2 30 38
M  V30 38 1 39 30
M  V30 39 1 31 40
M  V30 40 1 32 41
M  V30 41 1 32 42
M  V30 42 1 33 43
M  V30 43 1 34 44
M  V30 44 1 45 36
M  V30 45 1 36 46 CFG=1
M  V30 46 1 39 47
M  V30 47 1 39 48 CFG=3
M  V30 48 1 40 49
M  V30 49 1 40 50
M  V30 50 1 42 51
M  V30 51 1 43 52
M  V30 52 1 45 53 CFG=1
M  V30 53 1 54 45
M  V30 54 1 47 55
M  V30 55 2 49 56
M  V30 56 1 49 57
M  V30 57 1 50 58
M  V30 58 1 52 59
M  V30 59 1 60 54
M  V30 60 1 54 61 CFG=1
M  V30 61 2 55 62
M  V30 62 1 60 63 CFG=3
M  V30 63 1 64 60
M  V30 64 1 65 62
M  V30 65 1 63 66
M  V30 66 1 64 67 CFG=3
M  V30 67 1 65 68 CFG=1
M  V30 68 2 66 69
M  V30 69 1 66 70
M  V30 70 1 68 71
M  V30 71 1 13 17
M  V30 72 1 23 28
M  V30 73 1 37 39
M  V30 74 1 42 50
M  V30 75 1 44 52
M  V30 76 1 64 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 20 26 36 39 45 54 60 64 65)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnId`d@@DBPYf@JHaQxbITaSiLV{Cis{BQrJIQQZJKQIJIISQJJJ[QJIZFJYZ[Q[QNYIJXpDZ[BSJUFuYopEjXJBPf`jbjjijjjjjijijjZBjdYILVILdZeY[e~`FDBCXhd^` !BhzrGzTXxVP_XijNla~glxqschzqYAudGfEEYAx_i{NNNq?KD{NNckEdGVP_sOQ`^VP_Xinsca~gbJxzgNvibJ?KDa~glxzDgdjo}L?N}tY`K_Q`^FAyYA}bf@GNufx{GNvh{zoKDa~glxs`fAFWso_N}FAyYA}bf{NOlxx_ivJ[XijNl{NMFNNscVP\

>  <Molecule Name>
BTM05235

>  <Molecule Name 2>
BTM05235

>  <InChI>
InChI=1S/C49H66N4O18/c1-21-12-11-13-22(2)46(63)51-33-28(20-50-53-17-15-52(9)16-18-53)43(69-48-40(61)38(59)39(60)44(70-48)47(64)65)30-31(37(33)58)36(57)26(6)42-32(30)45(62)49(8,71-42)67-19-14-29(66-10)23(3)41(68-27(7)54)25(5)35(56)24(4)34(21)55/h11-14,19-21,23-25,29,34-35,38-41,44,48,55-61H,15-18H2,1-10H3,(H,51,63)(H,64,65)/b12-11+,19-14+,22-13-,50-20+/t21-,23+,24+,25+,29-,34-,35+,38?,39?,40?,41+,44?,48?,49-/m0/s1

>  <InChiKey>
BFAYETBODDEMPF-YBFNGQEPSA-N

>  <SMILES>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](/C=C/C=C(\C(NC=4C(=C(C2=C(C4O)C(O)=C3C)OC5OC(C(O)C(O)C5O)C(O)=O)/C=N/N6CCN(CC6)C)=O)/C)C)C)O)C)OC(=O)C)C)OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H66N4O18

>  <Major_Isotope_Mass>
998.437211

>  <ALogP>
0.4449

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05235

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_SMILE>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](\C=C\C=C(/C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)\C)C)C)O)C)OC(=O)C)C)OC)C

>  <Precursor_InChI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

>  <Precursor_InChIKey>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_Major_Isotope_Mass>
822.4051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9008 -3.3261 0.0 0
M  V30 2 C 2.3763 -2.4747 0.0 0
M  V30 3 N 3.152 -1.8435 0.0 0
M  V30 4 C 1.4637 -2.8836 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.4764 -3.0423 0.0 0
M  V30 7 C 1.75 -3.8417 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C -0.5183 -2.9401 0.0 0
M  V30 11 O 5.1704 -0.5421 0.0 0
M  V30 12 C 4.4618 1.3298 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C -1.3287 -2.3543 0.0 0
M  V30 16 C 5.2321 1.9675 0.0 0
M  V30 17 C 3.5244 1.678 0.0 0
M  V30 18 O 1.7062 1.4524 0.0 0
M  V30 19 N 0.866 0.0 0.0 0
M  V30 20 C -2.1917 -2.1337 0.0 0 CFG=1
M  V30 21 O 6.1695 1.6193 0.0 0
M  V30 22 C 5.0649 2.9534 0.0 0
M  V30 23 C 3.3572 2.664 0.0 0
M  V30 24 N 0.0 -0.4999 0.0 0
M  V30 25 C -2.8942 -1.2224 0.0 0 CFG=2
M  V30 26 C -2.849 -2.8085 0.0 0
M  V30 27 C 6.9397 2.257 0.0 0
M  V30 28 C 4.1275 3.3017 0.0 0
M  V30 29 C 5.8352 3.5911 0.0 0
M  V30 30 C 2.5127 3.1995 0.0 0
M  V30 31 C -0.866 0.0 0.0 0
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 O -3.7457 -1.7469 0.0 0
M  V30 34 C -3.3031 -0.3099 0.0 0 CFG=2
M  V30 35 O 6.7726 3.2429 0.0 0
M  V30 36 C 7.8772 1.9087 0.0 0
M  V30 37 O 3.7591 4.2313 0.0 0
M  V30 38 O 1.5831 2.831 0.0 0
M  V30 39 C 2.7611 4.1682 0.0 0 CFG=2
M  V30 40 C -1.732 -0.4999 0.0 0
M  V30 41 C -0.866 -1.9999 0.0 0
M  V30 42 C -3.4619 0.6774 0.0 0 CFG=1
M  V30 43 C -4.2613 -0.5961 0.0 0
M  V30 44 C 7.5429 3.8806 0.0 0
M  V30 45 O 8.0443 0.9228 0.0 0
M  V30 46 C 8.6474 2.5464 0.0 0
M  V30 47 O 1.2526 4.5136 0.0 0
M  V30 48 C 2.8419 5.1649 0.0 0
M  V30 49 N -1.732 -1.4999 0.0 0
M  V30 50 O -4.4615 0.6488 0.0 0
M  V30 51 C -3.3597 1.6721 0.0 0 CFG=2
M  V30 52 C 7.3758 4.8665 0.0 0
M  V30 53 C 8.4803 3.5324 0.0 0
M  V30 54 O 9.5848 2.1982 0.0 0
M  V30 55 C 0.2653 4.3548 0.0 0
M  V30 56 C -2.6875 -2.0028 0.0 0
M  V30 57 C -3.0035 2.6065 0.0 0 CFG=2
M  V30 58 C -4.3326 1.9033 0.0 0
M  V30 59 O 6.4384 5.2148 0.0 0
M  V30 60 O 8.1461 5.5042 0.0 0
M  V30 61 O 9.2506 4.1701 0.0 0
M  V30 62 C -0.7294 4.457 0.0 0
M  V30 63 O -3.8835 3.0816 0.0 0
M  V30 64 C -2.4177 3.4169 0.0 0 CFG=1
M  V30 65 C -1.642 4.0481 0.0 0 CFG=1
M  V30 66 C -3.912 4.0812 0.0 0
M  V30 67 C -3.1141 4.054 0.0 0
M  V30 68 O -2.1665 4.8995 0.0 0
M  V30 69 O -3.0606 4.6057 0.0 0
M  V30 70 C -4.7919 4.5563 0.0 0
M  V30 71 C -1.6914 5.7794 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 2 17 23
M  V30 23 1 19 24
M  V30 24 1 25 20
M  V30 25 1 20 26 CFG=3
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33 CFG=3
M  V30 33 1 34 25
M  V30 34 1 27 35
M  V30 35 1 27 36
M  V30 36 1 28 37
M  V30 37 2 30 38
M  V30 38 1 39 30
M  V30 39 1 31 40
M  V30 40 1 32 41
M  V30 41 1 42 34
M  V30 42 1 34 43 CFG=1
M  V30 43 1 35 44
M  V30 44 1 36 45
M  V30 45 1 36 46
M  V30 46 1 39 47
M  V30 47 1 39 48 CFG=3
M  V30 48 1 40 49
M  V30 49 1 42 50 CFG=1
M  V30 50 1 51 42
M  V30 51 1 44 52
M  V30 52 1 44 53
M  V30 53 1 46 54
M  V30 54 1 47 55
M  V30 55 1 49 56
M  V30 56 1 57 51
M  V30 57 1 51 58 CFG=1
M  V30 58 2 52 59
M  V30 59 1 52 60
M  V30 60 1 53 61
M  V30 61 2 55 62
M  V30 62 1 57 63 CFG=3
M  V30 63 1 64 57
M  V30 64 1 65 62
M  V30 65 1 63 66
M  V30 66 1 64 67 CFG=3
M  V30 67 1 65 68 CFG=1
M  V30 68 2 66 69
M  V30 69 1 66 70
M  V30 70 1 68 71
M  V30 71 1 13 17
M  V30 72 1 23 28
M  V30 73 1 37 39
M  V30 74 1 41 49
M  V30 75 1 46 53
M  V30 76 1 64 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 20 25 34 39 42 51 57 64 65)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnId`d@@DBShF@JHaPDbITcSjMVW[cs{BQrJIQQZJKQIJKJIQJJZKQKQJFKSSKZJKZMIJXpDZ[BSHTFmEopEjXJBPf`jbjjijjjjjjiijjZBjdYHLTILeJbYCe~`FDBCXhd^` !BkG{E_\W|fgvZ?NM~qWvl_jq~xwzZ_Yi}lfJZ_\U}kGzl_lL@kG{c_ii}fgw|zIi}z\OE_Zq~qWwllZpAQWsE_Zq~fguc_kJmwMenxqk|ForZ_Yk|qWwE?LU}ZJYfptU|qWvl_ii}Xw{c?ik|F`JZ_Yk|kG{E_\U}kGzl_lU}forZ?NM~kG{E?Jq~fgt

>  <Molecule Name>
BTM05236

>  <Molecule Name 2>
BTM05236

>  <InChI>
InChI=1S/C49H66N4O18/c1-21-12-11-13-22(2)46(63)51-33-28(20-50-53-17-15-52(9)16-18-53)36(57)30-31(37(33)58)42(69-48-40(61)38(59)39(60)44(70-48)47(64)65)26(6)43-32(30)45(62)49(8,71-43)67-19-14-29(66-10)23(3)41(68-27(7)54)25(5)35(56)24(4)34(21)55/h11-14,19-21,23-25,29,34-35,38-41,44,48,55-61H,15-18H2,1-10H3,(H,51,63)(H,64,65)/b12-11+,19-14+,22-13-,50-20+/t21-,23+,24+,25+,29-,34-,35+,38?,39?,40?,41+,44?,48?,49-/m0/s1

>  <InChiKey>
CNXUSVSMBWEBII-YBFNGQEPSA-N

>  <SMILES>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](/C=C/C=C(\C(NC=4C(=C(C2=C(C4O)C(OC5OC(C(O)C(O)C5O)C(O)=O)=C3C)O)/C=N/N6CCN(CC6)C)=O)/C)C)C)O)C)OC(=O)C)C)OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H66N4O18

>  <Major_Isotope_Mass>
998.437211

>  <ALogP>
0.4449

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05236

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_SMILE>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](\C=C\C=C(/C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)\C)C)C)O)C)OC(=O)C)C)OC)C

>  <Precursor_InChI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

>  <Precursor_InChIKey>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_Major_Isotope_Mass>
822.4051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.9008 -3.3261 0.0 0
M  V30 2 C 2.3763 -2.4747 0.0 0
M  V30 3 N 3.152 -1.8435 0.0 0
M  V30 4 C 1.4637 -2.8836 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.4764 -3.0423 0.0 0
M  V30 7 C 1.75 -3.8417 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C -0.5183 -2.9401 0.0 0
M  V30 11 O 5.1704 -0.5421 0.0 0
M  V30 12 C 4.4618 1.3298 0.0 0
M  V30 13 C 2.598 0.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C -1.3287 -2.3543 0.0 0
M  V30 16 C 6.06 -0.0854 0.0 0
M  V30 17 C 5.2321 1.9675 0.0 0
M  V30 18 C 3.5244 1.678 0.0 0
M  V30 19 O 1.7062 1.4524 0.0 0
M  V30 20 N 0.866 0.0 0.0 0
M  V30 21 C -2.1917 -2.1337 0.0 0 CFG=1
M  V30 22 O 6.1094 0.9133 0.0 0
M  V30 23 C 6.9003 -0.6275 0.0 0
M  V30 24 O 6.1695 1.6193 0.0 0
M  V30 25 C 5.0649 2.9534 0.0 0
M  V30 26 C 3.3572 2.664 0.0 0
M  V30 27 N 0.0 -0.4999 0.0 0
M  V30 28 C -2.8942 -1.2224 0.0 0 CFG=2
M  V30 29 C -2.849 -2.8085 0.0 0
M  V30 30 C 6.999 1.37 0.0 0
M  V30 31 O 6.851 -1.6263 0.0 0
M  V30 32 C 7.79 -0.1708 0.0 0
M  V30 33 C 4.1275 3.3017 0.0 0
M  V30 34 C 5.8352 3.5911 0.0 0
M  V30 35 C 2.5127 3.1995 0.0 0
M  V30 36 C -0.866 0.0 0.0 0
M  V30 37 C 0.0 -1.4999 0.0 0
M  V30 38 O -3.7457 -1.7469 0.0 0
M  V30 39 C -3.3031 -0.3099 0.0 0 CFG=2
M  V30 40 C 7.0483 2.3687 0.0 0
M  V30 41 C 7.8393 0.8278 0.0 0
M  V30 42 O 8.6303 -0.713 0.0 0
M  V30 43 O 3.7591 4.2313 0.0 0
M  V30 44 O 1.5831 2.831 0.0 0
M  V30 45 C 2.7611 4.1682 0.0 0 CFG=2
M  V30 46 C -1.732 -0.4999 0.0 0
M  V30 47 C -0.866 -1.9999 0.0 0
M  V30 48 C -3.4619 0.6774 0.0 0 CFG=1
M  V30 49 C -4.2613 -0.5961 0.0 0
M  V30 50 O 6.208 2.9108 0.0 0
M  V30 51 O 7.938 2.8254 0.0 0
M  V30 52 O 8.7289 1.2845 0.0 0
M  V30 53 O 1.2526 4.5136 0.0 0
M  V30 54 C 2.8419 5.1649 0.0 0
M  V30 55 N -1.732 -1.4999 0.0 0
M  V30 56 O -4.4615 0.6488 0.0 0
M  V30 57 C -3.3597 1.6721 0.0 0 CFG=2
M  V30 58 C 0.2653 4.3548 0.0 0
M  V30 59 C -2.6875 -2.0028 0.0 0
M  V30 60 C -3.0035 2.6065 0.0 0 CFG=2
M  V30 61 C -4.3326 1.9033 0.0 0
M  V30 62 C -0.7294 4.457 0.0 0
M  V30 63 O -3.8835 3.0816 0.0 0
M  V30 64 C -2.4177 3.4169 0.0 0 CFG=1
M  V30 65 C -1.642 4.0481 0.0 0 CFG=1
M  V30 66 C -3.912 4.0812 0.0 0
M  V30 67 C -3.1141 4.054 0.0 0
M  V30 68 O -2.1665 4.8995 0.0 0
M  V30 69 O -3.0606 4.6057 0.0 0
M  V30 70 C -4.7919 4.5563 0.0 0
M  V30 71 C -1.6914 5.7794 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 21 15
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24
M  V30 24 1 17 25
M  V30 25 2 18 26
M  V30 26 1 20 27
M  V30 27 1 28 21
M  V30 28 1 21 29 CFG=3
M  V30 29 1 22 30
M  V30 30 1 23 31
M  V30 31 1 23 32
M  V30 32 2 25 33
M  V30 33 1 25 34
M  V30 34 1 26 35
M  V30 35 1 27 36
M  V30 36 1 27 37
M  V30 37 1 28 38 CFG=3
M  V30 38 1 39 28
M  V30 39 1 30 40
M  V30 40 1 30 41
M  V30 41 1 32 42
M  V30 42 1 33 43
M  V30 43 2 35 44
M  V30 44 1 45 35
M  V30 45 1 36 46
M  V30 46 1 37 47
M  V30 47 1 48 39
M  V30 48 1 39 49 CFG=1
M  V30 49 2 40 50
M  V30 50 1 40 51
M  V30 51 1 41 52
M  V30 52 1 45 53
M  V30 53 1 45 54 CFG=3
M  V30 54 1 46 55
M  V30 55 1 48 56 CFG=1
M  V30 56 1 57 48
M  V30 57 1 53 58
M  V30 58 1 55 59
M  V30 59 1 60 57
M  V30 60 1 57 61 CFG=1
M  V30 61 2 58 62
M  V30 62 1 60 63 CFG=3
M  V30 63 1 64 60
M  V30 64 1 65 62
M  V30 65 1 63 66
M  V30 66 1 64 67 CFG=3
M  V30 67 1 65 68 CFG=1
M  V30 68 2 66 69
M  V30 69 1 66 70
M  V30 70 1 68 71
M  V30 71 1 13 18
M  V30 72 1 26 33
M  V30 73 1 32 41
M  V30 74 1 43 45
M  V30 75 1 47 55
M  V30 76 1 64 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 21 28 39 45 48 57 60 64 65)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gnId`d@@DFQXv@JDeSh|iReVjLfsEns{BQrJIQQZJIJIIQQYQJZIQSSKQKQQVKQ{QZYIJXqDf@o`iTZ]MopEjXJBXIj`jjJjjijijjjijjZBjdEIlSIFez`y[e~`FDBEXdd^` !BbgSU]DQ~VwzJ\}UsuWSU\}Vs~aQ[_em~Cim[_lQvuWSU\}UsEOgU\|Jc~aRJ]Em~VwxNfum~bgOD}awlQG[U\}Utw\Mc{QSyuWSU\rJc~aQzEAnIDzuKf`z[Cim[_hisnRoD}lSvIW|[MaSyuWSU\xjsCim[_hisuWOU\}UtbgNJ\xituWMD_mUsVwx

>  <Molecule Name>
BTM05237

>  <Molecule Name 2>
BTM05237

>  <InChI>
InChI=1S/C49H66N4O18/c1-21-12-11-13-22(2)46(63)51-33-28(20-50-53-17-15-52(9)16-18-53)37(58)30-31(43(33)69-48-40(61)38(59)39(60)44(70-48)47(64)65)36(57)26(6)42-32(30)45(62)49(8,71-42)67-19-14-29(66-10)23(3)41(68-27(7)54)25(5)35(56)24(4)34(21)55/h11-14,19-21,23-25,29,34-35,38-41,44,48,55-61H,15-18H2,1-10H3,(H,51,63)(H,64,65)/b12-11+,19-14+,22-13+,50-20+/t21-,23+,24+,25+,29-,34-,35+,38?,39?,40?,41+,44?,48?,49-/m0/s1

>  <InChiKey>
QZUIYTPWNPOEOY-CCMRXCHQSA-N

>  <SMILES>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](/C=C/C=C(\C(NC=4C(=C(C2=C(C4OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=C3C)O)/C=N/N6CCN(CC6)C)=O)/C)C)C)O)C)OC(=O)C)C)OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H66N4O18

>  <Major_Isotope_Mass>
998.437211

>  <ALogP>
0.4449

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05237

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_SMILE>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](\C=C\C=C(/C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)\C)C)C)O)C)OC(=O)C)C)OC)C

>  <Precursor_InChI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

>  <Precursor_InChIKey>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_Major_Isotope_Mass>
822.4051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -1.3693 -6.4097 0.0 0
M  V30 2 O -1.4727 -5.2205 0.0 0
M  V30 3 O -1.3979 -7.4093 0.0 0
M  V30 4 O -0.3697 -6.4382 0.0 0
M  V30 5 O -2.3689 -6.3811 0.0 0
M  V30 6 C 0.1547 -5.5868 0.0 0 CFG=1
M  V30 7 C 1.0673 -5.9957 0.0 0 CFG=2
M  V30 8 C -0.6209 -4.9556 0.0 0 CFG=1
M  V30 9 C 2.0546 -6.1544 0.0 0 CFG=2
M  V30 10 C 0.8116 -6.9042 0.0 0
M  V30 11 C -1.2068 -4.1452 0.0 0 CFG=1
M  V30 12 C -1.5976 -5.6352 0.0 0
M  V30 13 O 2.026 -7.154 0.0 0
M  V30 14 C 3.0493 -6.0522 0.0 0 CFG=1
M  V30 15 O -2.0867 -4.6203 0.0 0
M  V30 16 C -1.6447 -3.0812 0.0 0 CFG=2
M  V30 17 C 1.1461 -7.6291 0.0 0
M  V30 18 C 3.9838 -5.6961 0.0 0 CFG=1
M  V30 19 C 3.2805 -7.0252 0.0 0
M  V30 20 C -1.4042 -2.2235 0.0 0
M  V30 21 C -2.5577 -3.313 0.0 0
M  V30 22 O 0.2947 -7.1046 0.0 0
M  V30 23 C 1.1176 -8.6287 0.0 0
M  V30 24 O 4.4588 -6.576 0.0 0
M  V30 25 C 4.7942 -5.1102 0.0 0
M  V30 26 C -1.5064 -1.2287 0.0 0
M  V30 27 C 5.4584 -6.6045 0.0 0
M  V30 28 C 5.203 -4.1976 0.0 0
M  V30 29 C -1.0975 -0.3161 0.0 0
M  V30 30 O 5.8342 -3.422 0.0 0
M  V30 31 C -0.4663 0.4594 0.0 0
M  V30 32 C 6.2893 -1.9429 0.0 0 CFG=1
M  V30 33 C 0.344 1.0453 0.0 0
M  V30 34 C -1.153 1.1864 0.0 0
M  V30 35 O 6.843 -1.1101 0.0 0
M  V30 36 C 5.3263 -1.6736 0.0 0
M  V30 37 C 7.1929 -2.3712 0.0 0
M  V30 38 O -0.131 1.9252 0.0 0
M  V30 39 N 1.2784 1.4015 0.0 0
M  V30 40 C 6.2221 -0.3262 0.0 0
M  V30 41 O 4.5423 -2.2945 0.0 0
M  V30 42 C 5.2847 -0.6745 0.0 0
M  V30 43 C 2.598 1.0 0.0 0
M  V30 44 C 6.3893 0.6596 0.0 0
M  V30 45 C 4.5145 -0.0368 0.0 0
M  V30 46 C 3.4641 1.5 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 5.619 1.2973 0.0 0
M  V30 49 C 7.3267 1.0078 0.0 0
M  V30 50 C 3.4641 -0.4999 0.0 0
M  V30 51 C 4.6816 0.9491 0.0 0
M  V30 52 O 3.4147 2.4987 0.0 0
M  V30 53 C 1.732 -0.5 0.0 0
M  V30 54 O 5.7861 2.2832 0.0 0
M  V30 55 O 3.4099 -1.4985 0.0 0
M  V30 56 N 1.732 -1.5 0.0 0
M  V30 57 N 0.866 -2.0 0.0 0
M  V30 58 C 0.866 -3.0 0.0 0
M  V30 59 C 0.0 -1.5 0.0 0
M  V30 60 C 0.0 -3.5 0.0 0
M  V30 61 C -0.866 -2.0 0.0 0
M  V30 62 N -0.866 -3.0 0.0 0
M  V30 63 C -1.7792 -3.576 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 11 8
M  V30 11 1 8 12 CFG=3
M  V30 12 1 9 13 CFG=1
M  V30 13 1 14 9
M  V30 14 1 11 15 CFG=1
M  V30 15 1 16 11
M  V30 16 1 13 17
M  V30 17 1 18 14
M  V30 18 1 14 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24 CFG=3
M  V30 24 1 18 25
M  V30 25 2 20 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 32 30
M  V30 32 1 31 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 32 37 CFG=1
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 2 36 41
M  V30 41 1 36 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 2 43 47
M  V30 47 2 44 48
M  V30 48 1 44 49
M  V30 49 2 45 50
M  V30 50 1 45 51
M  V30 51 1 46 52
M  V30 52 1 47 53
M  V30 53 1 48 54
M  V30 54 1 50 55
M  V30 55 2 53 56
M  V30 56 1 56 57
M  V30 57 1 57 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 59 61
M  V30 61 1 60 62
M  V30 62 1 62 63
M  V30 63 2 40 42
M  V30 64 2 46 51
M  V30 65 1 47 50
M  V30 66 1 48 51
M  V30 67 1 61 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 7 8 9 11 14 16 18 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
govDax`@FWX]^`HLA@pxj]KbJdJsUfp@HrRPzJJJZYSQQSUKIJJQSJEYQQQIXeQI[eJmIgT[tfOWejjjjjjZfZZjff`@`jfjj@JQPcA\HHRbVIxTR_HPFRrnKZ@ !BGZMsbbJc~aRyJ}UtQGy[_mUsbgNJ]MUtuWOU\tQ~bgQ[_hisbgNJ]DQ~uWSU]MUsQGy[_hisbkOUl}UsFg}[_hisKimTfalIuWSU\rRID~JBpum~bgMD_mUsuWQD_mUsbgRJ\xisClRJ\}UtEKhNqFNbEKhNq@{DEKhNq@

>  <Molecule Name>
BTM05238

>  <Molecule Name 2>
BTM05238

>  <InChI>
InChI=1S/C43H58N4O15S/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)25(5)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)38(60-27(7)48)26(6)39(24(4)34(21)49)62-63(55,56)57/h11-14,19-21,23-24,26,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H,55,56,57)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,26-,29-,34-,38+,39+,43-/m0/s1

>  <InChiKey>
NFPHPTXBFLYOKS-YGIGQNKZSA-N

>  <SMILES>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](/C=C/C=C(\C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)/C)C)C)OS(O)(=O)=O)C)OC(=O)C)C)OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H58N4O15S

>  <Major_Isotope_Mass>
902.361938

>  <ALogP>
2.1983

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05238

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_SMILE>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](\C=C\C=C(/C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)\C)C)C)O)C)OC(=O)C)C)OC)C

>  <Precursor_InChI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

>  <Precursor_InChIKey>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_Major_Isotope_Mass>
822.4051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1152 -5.6199 0.0 0
M  V30 2 O -0.9339 -5.7909 0.0 0
M  V30 3 O -3.1148 -5.5914 0.0 0
M  V30 4 O -2.0867 -4.6203 0.0 0
M  V30 5 O -2.1438 -6.6195 0.0 0
M  V30 6 C -1.2068 -4.1452 0.0 0 CFG=1
M  V30 7 C -1.6443 -3.0834 0.0 0 CFG=2
M  V30 8 C -0.6209 -4.9556 0.0 0 CFG=2
M  V30 9 C -1.6651 -2.216 0.0 0
M  V30 10 C -2.5359 -3.442 0.0 0
M  V30 11 C 0.1547 -5.5868 0.0 0 CFG=1
M  V30 12 C -1.355 -5.8919 0.0 0
M  V30 13 C -1.2562 -1.3035 0.0 0
M  V30 14 O -0.3697 -6.4382 0.0 0
M  V30 15 C 1.0673 -5.9957 0.0 0 CFG=2
M  V30 16 C -1.0975 -0.3161 0.0 0
M  V30 17 C 2.0546 -6.1544 0.0 0 CFG=2
M  V30 18 C 0.781 -6.9538 0.0 0
M  V30 19 C -0.4663 0.4594 0.0 0
M  V30 20 O 2.026 -7.154 0.0 0
M  V30 21 C 3.0493 -6.0522 0.0 0 CFG=1
M  V30 22 C 0.344 1.0453 0.0 0
M  V30 23 C -1.153 1.1864 0.0 0
M  V30 24 C 2.8774 -7.6785 0.0 0
M  V30 25 C 3.9838 -5.6961 0.0 0 CFG=1
M  V30 26 C 3.2528 -6.9739 0.0 0
M  V30 27 O -0.131 1.9252 0.0 0
M  V30 28 N 1.2784 1.4015 0.0 0
M  V30 29 O 3.7574 -7.2034 0.0 0
M  V30 30 C 2.8489 -8.6781 0.0 0
M  V30 31 O 4.5696 -6.5065 0.0 0
M  V30 32 C 4.6149 -4.9204 0.0 0
M  V30 33 C 2.598 1.0 0.0 0
M  V30 34 C 5.5644 -6.4043 0.0 0
M  V30 35 C 5.4253 -4.3345 0.0 0
M  V30 36 C 3.4641 1.5 0.0 0
M  V30 37 C 2.598 0.0 0.0 0
M  V30 38 O 5.8342 -3.422 0.0 0
M  V30 39 O 3.4147 2.4987 0.0 0
M  V30 40 C 4.6816 0.9491 0.0 0
M  V30 41 C 3.4641 -0.4999 0.0 0
M  V30 42 C 1.732 -0.5 0.0 0
M  V30 43 C 6.2893 -1.9429 0.0 0 CFG=1
M  V30 44 C 5.619 1.2973 0.0 0
M  V30 45 C 4.5145 -0.0368 0.0 0
M  V30 46 O 3.4099 -1.4985 0.0 0
M  V30 47 N 1.732 -1.5 0.0 0
M  V30 48 O 6.843 -1.1101 0.0 0
M  V30 49 C 5.3263 -1.6736 0.0 0
M  V30 50 C 7.1929 -2.3712 0.0 0
M  V30 51 O 5.7861 2.2832 0.0 0
M  V30 52 C 6.3893 0.6596 0.0 0
M  V30 53 C 5.2847 -0.6745 0.0 0
M  V30 54 N 0.866 -2.0 0.0 0
M  V30 55 C 6.2221 -0.3262 0.0 0
M  V30 56 O 4.5423 -2.2945 0.0 0
M  V30 57 C 7.3267 1.0078 0.0 0
M  V30 58 C 0.866 -2.9999 0.0 0
M  V30 59 C 0.0 -1.5 0.0 0
M  V30 60 C 0.0 -3.5 0.0 0
M  V30 61 C -0.866 -2.0 0.0 0
M  V30 62 N -0.866 -3.0 0.0 0
M  V30 63 C -1.7732 -3.5797 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 8
M  V30 11 1 8 12 CFG=3
M  V30 12 2 9 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 2 16 19
M  V30 19 1 17 20 CFG=1
M  V30 20 1 21 17
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 25 21
M  V30 25 1 21 26 CFG=1
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31 CFG=3
M  V30 31 1 25 32
M  V30 32 1 28 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 37 42
M  V30 42 1 43 38
M  V30 43 2 40 44
M  V30 44 1 40 45
M  V30 45 1 41 46
M  V30 46 2 42 47
M  V30 47 1 43 48
M  V30 48 1 43 49
M  V30 49 1 43 50 CFG=1
M  V30 50 1 44 51
M  V30 51 1 44 52
M  V30 52 2 45 53
M  V30 53 1 47 54
M  V30 54 1 48 55
M  V30 55 2 49 56
M  V30 56 1 52 57
M  V30 57 1 54 58
M  V30 58 1 54 59
M  V30 59 1 58 60
M  V30 60 1 59 61
M  V30 61 1 60 62
M  V30 62 1 62 63
M  V30 63 1 41 45
M  V30 64 1 49 53
M  V30 65 2 52 55
M  V30 66 1 53 55
M  V30 67 1 61 62
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 7 8 11 15 17 21 25 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
govDax`@Mcjm^`HLABqdVGGeIeZ}Inp@HrRPzJJKSZISQJJZJDiSJJKQIRJKIGRiXTZCElsXlvOWejjjZjZjifjdJB`fjBfjjHJQPcA\DhcaADT`rJhPtTQaUj@ !BEOiqqEm~bgOU\tQ~uWRJ\}UsVwzJ]DQ~uWOU]HjsVwzJ]MUsuWSU\um~bgNJ]Em~bgOU]MUsQG{U]MUtuWM[_em~bgOU\}Utu[NJ\um~VwxNqAi?uWOU]MUtXzHnfuRZFpfJ\um~VwxNqBRID~KU\qRzXzHNq@{DXzHNq@

>  <Molecule Name>
BTM05239

>  <Molecule Name 2>
BTM05239

>  <InChI>
InChI=1S/C43H58N4O15S/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H,55,56,57)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1

>  <InChiKey>
VTJOLVIBZAVWGP-WSSVZIAPSA-N

>  <SMILES>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](OS(O)(=O)=O)[C@H](/C=C/C=C(\C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)/C)C)C)O)C)OC(=O)C)C)OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H58N4O15S

>  <Major_Isotope_Mass>
902.361938

>  <ALogP>
2.1983

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05239

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_SMILE>
C12=C3O[C@@](C1=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](O)[C@H](\C=C\C=C(/C(NC=4C(=C(C2=C(C4O)C(O)=C3C)O)/C=N/N5CCN(CC5)C)=O)\C)C)C)O)C)OC(=O)C)C)OC)C

>  <Precursor_InChI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

>  <Precursor_InChIKey>
JQXXHWHPUNPDRT-WLSIYKJHSA-N

>  <Precursor_Major_Isotope_Mass>
822.4051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.8263 -0.0703 0.0 0
M  V30 2 C 5.9603 0.4296 0.0 0
M  V30 3 C 5.9603 1.4296 0.0 0
M  V30 4 C 5.0942 -0.0703 0.0 0
M  V30 5 C 6.8263 1.9296 0.0 0
M  V30 6 C 5.0942 1.9296 0.0 0
M  V30 7 N 4.1807 0.3364 0.0 0
M  V30 8 C 4.9897 -1.0648 0.0 0
M  V30 9 C 6.8263 2.9296 0.0 0
M  V30 10 C 5.0942 2.9296 0.0 0
M  V30 11 C 3.5116 -0.4067 0.0 0
M  V30 12 C 3.6807 1.2024 0.0 0
M  V30 13 C 4.0116 -1.2727 0.0 0
M  V30 14 C 5.9603 3.4296 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 2.7026 0.9945 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 10 14
M  V30 32 2 11 13
M  V30 33 1 15 16
M  V30 34 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodXI@@F@HdbnmckglbbbbRbVQtrbTTrbdlTL\|FVZBPjJfjjjZF`@@ !BRxR_F^i`RpRe[vCjDyb_FY|Y_`A`iRrXiV}`zbrXzfAKaL@fzfCK~BCFzfATv~h`RxP`qlCFgygjXNi`

>  <Molecule Name>
BTM05240

>  <Molecule Name 2>
BTM05240

>  <InChI>
InChI=1S/C21H21NO9/c23-14(10-4-2-1-3-5-10)13-7-6-12-11(8-9-22(12)13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-7,11,15-18,21,24-26H,8-9H2,(H,27,28)

>  <InChiKey>
OAKSFFKSMVSYJD-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1C(=O)C2=CC=C3N2CCC3C(=O)OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H21NO9

>  <Major_Isotope_Mass>
431.121631

>  <ALogP>
0.268

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05240

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1C(=O)C2=CC=C3N2CCC3C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)

>  <Precursor_InChIKey>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.0895

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.5583 -0.0703 0.0 0
M  V30 2 C 7.6923 0.4296 0.0 0
M  V30 3 C 7.6923 1.4296 0.0 0
M  V30 4 C 6.8263 -0.0703 0.0 0
M  V30 5 C 8.5583 1.9296 0.0 0
M  V30 6 C 6.8263 1.9296 0.0 0
M  V30 7 N 5.9128 0.3364 0.0 0
M  V30 8 C 6.7218 -1.0648 0.0 0
M  V30 9 C 8.5583 2.9296 0.0 0
M  V30 10 C 6.8263 2.9296 0.0 0
M  V30 11 C 5.2436 -0.4067 0.0 0
M  V30 12 C 5.4128 1.2024 0.0 0
M  V30 13 C 5.7436 -1.2727 0.0 0
M  V30 14 C 7.6923 3.4296 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=1
M  V30 16 C 4.4346 0.9945 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 3.4641 -1.5 0.0 0
M  V30 19 N 2.598 0.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 15 11
M  V30 15 1 12 16
M  V30 16 1 15 17 CFG=3
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 10 14
M  V30 24 2 11 13
M  V30 25 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsPP@FIAFk\bbbbRbVQtrTeYQg^ZBPjJfiahNH@@ !BRxR_F^i`RpRe[vCjDyb_FY|Y_`A`iRrXiV}`zbrXzfAKaL@fzfC@IeS[zf@

>  <Molecule Name>
BTM05241

>  <Molecule Name 2>
BTM05241

>  <InChI>
InChI=1S/C17H16N2O4/c20-15(21)10-18-17(23)12-8-9-19-13(12)6-7-14(19)16(22)11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,18,23)(H,20,21)

>  <InChiKey>
RGRSQEUZEKUOEJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC=C1C(=O)C2=CC=C3N2CCC3C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H16N2O4

>  <Major_Isotope_Mass>
312.111007

>  <ALogP>
1.2336

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05241

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC=C1C(=O)C2=CC=C3N2CCC3C(=O)O

>  <Precursor_InChI>
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)

>  <Precursor_InChIKey>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.0895

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 S 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 N 5.1961 1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 1.0 0.0 0
M  V30 16 N -0.866 -1.9999 0.0 0
M  V30 17 O 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 O 4.3301 -1.9999 0.0 0
M  V30 20 O -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -1.732 1.5 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 6.9282 1.5 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 O 7.7942 0.9999 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 8.6602 1.4999 0.0 0
M  V30 29 O 8.6602 -1.5 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 8.6602 2.4999 0.0 0
M  V30 32 C 9.5262 0.9999 0.0 0
M  V30 33 O 10.3923 -0.5 0.0 0
M  V30 34 O 7.7942 2.9999 0.0 0
M  V30 35 O 9.5262 2.9999 0.0 0
M  V30 36 O 10.3923 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 2 14 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 13 18
M  V30 37 1 16 21
M  V30 38 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVTED@CO@dljic`XT\P@b@HrQIJJJIQJKQYGPjJYQFQ^EW_UT@DDQQUUUTtD@@@ !BU{uHoU\BR@IWoTb}_dAW?Gy_ROq~Wt`BU{u~PE^}RKu~PDb}UpI~Wu\BR@IH@e^}_`CHO\`Boe~H?Gy@rCuHOU\Br@KH@`

>  <Molecule Name>
BTM05242

>  <Molecule Name 2>
BTM05242

>  <InChI>
InChI=1S/C22H28N2O10S2/c1-9-15(27)13(5-25)11(3-23-9)7-35-36-8-12-4-24-10(2)19(14(12)6-26)33-22-18(30)16(28)17(29)20(34-22)21(31)32/h3-4,16-18,20,22,25-30H,5-8H2,1-2H3,(H,31,32)

>  <InChiKey>
XDYAQZBFSJOSKO-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C(N=C2)C)CO)C)OC3OC(C(O)C(O)C3O)C(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H28N2O10S2

>  <Major_Isotope_Mass>
544.118537

>  <ALogP>
0.2574

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05242

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C(N=C2)C)CO)C)O)CO

>  <Precursor_InChI>
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

>  <Precursor_InChIKey>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.0864

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 S 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 5.1961 -0.4999 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 N 5.1961 1.4999 0.0 0 CHG=1
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 1.0 0.0 0
M  V30 16 N -0.866 -1.9999 0.0 0
M  V30 17 O 6.9282 -0.5 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 O 6.0621 -2.0 0.0 0
M  V30 20 C 5.1961 2.4999 0.0 0
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -1.732 1.5 0.0 0
M  V30 24 C 6.9282 1.5 0.0 0
M  V30 25 O 6.0621 2.9999 0.0 0
M  V30 26 C 4.3301 2.9999 0.0 0
M  V30 27 C -2.598 -1.9999 0.0 0
M  V30 28 C 6.0621 3.9999 0.0 0
M  V30 29 O 3.4641 2.4999 0.0 0
M  V30 30 C 4.3301 4.0 0.0 0
M  V30 31 C 6.9282 4.5 0.0 0
M  V30 32 C 5.1961 4.4999 0.0 0
M  V30 33 O 3.4641 4.5 0.0 0
M  V30 34 O 7.7942 4.0 0.0 0
M  V30 35 O 6.9282 5.5 0.0 0
M  V30 36 O 5.1961 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 2 14 22
M  V30 22 1 15 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 13 18
M  V30 37 1 16 22
M  V30 38 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVTEDHCO@dbfac`XT\P@b@HLgIDdhhheDhdhcibiieDYEyU]}UP@PQEQUUUSPP@@ !Bu?rH?M^}bKwW?Hc|_c?WoWx@bKu~@Hb}u?q~O}_|bOq~Oxc|_c?WoWx@u{vHo]]}bKwW?Gx?bOq~O}^}bKvHo]_|_c}~Op

>  <Molecule Name>
BTM05243

>  <Molecule Name 2>
BTM05243

>  <InChI>
InChI=1S/C22H28N2O10S2/c1-9-15(27)13(5-25)11(3-23-9)7-35-36-8-12-4-24(10(2)16(28)14(12)6-26)21-19(31)17(29)18(30)20(34-21)22(32)33/h3-4,17-21,25-26,29-31H,5-8H2,1-2H3,(H2-,27,28,32,33)/p+1

>  <InChiKey>
PHZADFTYEDFQLB-UHFFFAOYSA-O

>  <SMILES>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C([N+](=C2)C3OC(C(O)C(O)C3O)C(O)=O)C)CO)C)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H29N2O10S2

>  <Major_Isotope_Mass>
545.126362

>  <ALogP>
-1.7279

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05243

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C(N=C2)C)CO)C)O)CO

>  <Precursor_InChI>
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

>  <Precursor_InChIKey>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.0864

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -2.9999 0.0 0
M  V30 2 O 3.3301 -2.9999 0.0 0
M  V30 3 O 5.3301 -3.0 0.0 0
M  V30 4 O 4.3301 -2.0 0.0 0
M  V30 5 O 4.3301 -3.9999 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 6.9282 -0.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 N 5.1961 1.4999 0.0 0
M  V30 15 C 6.9282 1.4999 0.0 0
M  V30 16 S 2.598 0.0 0.0 0
M  V30 17 S 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 1.0 0.0 0
M  V30 24 N -0.866 -1.9999 0.0 0
M  V30 25 O -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -1.732 1.5 0.0 0
M  V30 28 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 12 14
M  V30 29 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwQs@K]`cAICV@H|DABLddNTTTtqRTTRbNk]fmTDDUTADT@@@ !B|wbt^Hb}u{vH@gx@upJH@m]}_`A~@Ha}b@KW?H`BbGvH@ha}b@I~Oxb}_`BHoXc|_c~H@ha}

>  <Molecule Name>
BTM05244

>  <Molecule Name 2>
BTM05244

>  <InChI>
InChI=1S/C16H20N2O7S3/c1-9-15(20)13(5-19)11(3-17-9)7-26-27-8-12-4-18-10(2)16(21)14(12)6-25-28(22,23)24/h3-4,19-21H,5-8H2,1-2H3,(H,22,23,24)

>  <InChiKey>
KPDQIOQEBXVAAV-UHFFFAOYSA-N

>  <SMILES>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C(N=C2)C)CO)C)O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O7S3

>  <Major_Isotope_Mass>
448.043264

>  <ALogP>
2.0108

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05244

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(C(=C(N=CC1CSSCC2=C(C(O)=C(N=C2)C)CO)C)O)CO

>  <Precursor_InChI>
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

>  <Precursor_InChIKey>
SIXLXDIJGIWWFU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
368.0864

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 11.25 0.0 0
M  V30 2 C 6.4951 10.5 0.0 0
M  V30 3 O 5.1961 11.2499 0.0 0
M  V30 4 C 6.4951 9.0 0.0 0
M  V30 5 O 5.1961 8.25 0.0 0
M  V30 6 C 7.7942 8.25 0.0 0
M  V30 7 C 5.1961 6.75 0.0 0
M  V30 8 O 9.0932 9.0 0.0 0
M  V30 9 C 7.7942 6.75 0.0 0
M  V30 10 O 3.8971 6.0 0.0 0
M  V30 11 C 6.4951 6.0 0.0 0
M  V30 12 O 9.0932 6.0 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 O 6.4951 4.5 0.0 0
M  V30 15 C 2.598 3.75 0.0 0
M  V30 16 C 5.1961 3.7499 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 5.1961 2.25 0.0 0
M  V30 19 C 3.8971 1.5 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 2.598 -2.25 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0
M  V30 26 C 1.299 -3.0 0.0 0
M  V30 27 C 3.8971 -3.0 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 C 1.299 -4.5 0.0 0
M  V30 30 C 3.8971 -4.5 0.0 0
M  V30 31 C 2.598 -5.25 0.0 0
M  V30 32 O 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 2 29 31
M  V30 31 1 31 32
M  V30 32 1 9 11
M  V30 33 1 18 19
M  V30 34 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TPA@@@DBNIMKOdfyYm^uvYYwqEHdkgfjjjh@Ij``J@BCJ@ !BJCth@gx_Esvhw_y_J@J~gq_]jMthwQ\B_a|wO_x`YxHw`ox`ExKgo_x`ExJ~Gq^By{w~XN^}ErKW?DD@e|H

>  <Molecule Name>
BTM05245

>  <Molecule Name 2>
BTM05245

>  <InChI>
InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+

>  <InChiKey>
LJMPVHCKUXKZAV-ISLYRVAYSA-N

>  <SMILES>
C(=C(/C=1C=CC(=CC1)O)\CC)(\C2=CC=C(C=C2)OC3OC(C(O)C(O)C3O)C(O)=O)/CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H28O8

>  <Major_Isotope_Mass>
444.178418

>  <ALogP>
1.7018

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05245

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

>  <Precursor_SMILE>
C(=C(/C=1C=CC(=CC1)O)\CC)(\C2=CC=C(C=C2)O)/CC

>  <Precursor_InChI>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

>  <Precursor_InChIKey>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

>  <Precursor_Major_Isotope_Mass>
268.1463

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 4.5 0.0 0
M  V30 2 O 3.9641 3.6339 0.0 0
M  V30 3 O 2.9641 5.366 0.0 0
M  V30 4 O 2.598 4.0 0.0 0
M  V30 5 O 4.3301 5.0 0.0 0
M  V30 6 C 2.598 3.0 0.0 0
M  V30 7 C 1.732 2.5 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 1.732 1.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 2.598 -2.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -2.9999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -3.5 0.0 0
M  V30 24 O 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 10 11
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasAR@HHpSh@cIIChdlhheEemIUVkT@DuPPD@HZ` !B]GosntbBewsHoWC|_e~hOW@}_e}HwTc|oe}Hw_y@UswH_Gx_UxKHg_C}wg~HWP

>  <Molecule Name>
BTM05246

>  <Molecule Name 2>
BTM05246

>  <InChI>
InChI=1S/C18H20O5S/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(12-8-14)23-24(20,21)22/h5-12,19H,3-4H2,1-2H3,(H,20,21,22)/b18-17+

>  <InChiKey>
SLFNCHKSXVCTKJ-ISLYRVAYSA-N

>  <SMILES>
C(=C(/C=1C=CC(=CC1)O)\CC)(\C2=CC=C(C=C2)OS(O)(=O)=O)/CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H20O5S

>  <Major_Isotope_Mass>
348.103145

>  <ALogP>
3.1112

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05246

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

>  <Precursor_SMILE>
C(=C(/C=1C=CC(=CC1)O)\CC)(\C2=CC=C(C=C2)O)/CC

>  <Precursor_InChI>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

>  <Precursor_InChIKey>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

>  <Precursor_Major_Isotope_Mass>
268.1463

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5051 2.8204 0.0 0
M  V30 2 C 3.4997 2.9249 0.0 0
M  V30 3 N 4.0874 2.1159 0.0 0
M  V30 4 N 3.9064 3.8385 0.0 0
M  V30 5 C 5.082 2.2205 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0 CFG=1
M  V30 7 C 4.9009 3.943 0.0 0
M  V30 8 C 5.4887 3.134 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0
M  V30 11 O 5.3076 4.8566 0.0 0
M  V30 12 C 6.4832 3.2385 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=2
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=2
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=3
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 13 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQh@DX@IW`ikM^syEEDeDdbeeDhieDsakMFuTtuUUUUMUXiCJr@@ !BbOq~@Hb}bOsW?Hc|bKwQ@H~MbKvH?E~frpQMtM?QOxyMtK~NkAaMt@AQsY@?SjpXkNccitwPs]@

>  <Molecule Name>
BTM05247

>  <Molecule Name 2>
BTM05247

>  <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(28-8)4-27-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m1/s1

>  <InChiKey>
FLISVGDMHAUJRC-FBYLFCTDSA-N

>  <SMILES>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22N2O11

>  <Major_Isotope_Mass>
418.12236

>  <ALogP>
-1.9259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05247

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_SMILE>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1CO

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1282 0.9906 0.0 0
M  V30 2 C 4.7159 0.1816 0.0 0
M  V30 3 N 4.3092 -0.7318 0.0 0
M  V30 4 N 5.7105 0.2861 0.0 0
M  V30 5 C 4.897 -1.5408 0.0 0
M  V30 6 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 7 C 6.2982 -0.5228 0.0 0
M  V30 8 C 5.8915 -1.4363 0.0 0
M  V30 9 O 2.6455 -0.0932 0.0 0
M  V30 10 C 2.8147 -1.7024 0.0 0
M  V30 11 O 7.2928 -0.4182 0.0 0
M  V30 12 C 6.4793 -2.2453 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=2
M  V30 14 C 1.8365 -1.4945 0.0 0 CFG=2
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 1.0934 -2.1636 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 18 C 1.3013 -3.1418 0.0 0
M  V30 19 O 0.5582 -3.8109 0.0 0
M  V30 20 C 2.2524 -3.4508 0.0 0
M  V30 21 C 0.7661 -4.789 0.0 0
M  V30 22 O 2.9955 -2.7816 0.0 0
M  V30 23 C 2.4603 -4.4289 0.0 0
M  V30 24 C 0.0229 -5.4582 0.0 0
M  V30 25 C 1.7171 -5.098 0.0 0
M  V30 26 O 3.4113 -4.7379 0.0 0
M  V30 27 O -0.928 -5.1491 0.0 0
M  V30 28 O 0.2308 -6.4363 0.0 0
M  V30 29 O 1.925 -6.0762 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=3
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 13 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQh@DX@IW`ikM^syEEDeDdbdmDhieDsakMFuTtuUUUUMUXiCJr@@ !BbOq~@Hb}bOsW?Hc|bKwQ@H~MbKvH?E~frpQMtC?QOxzMc{|qKB]McpBNS\|?tRpgKB\SFDvOSX|

>  <Molecule Name>
BTM05248

>  <Molecule Name 2>
BTM05248

>  <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(7(4-19)27-8)28-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m1/s1

>  <InChiKey>
ZELHSGIFDKWMGL-FBYLFCTDSA-N

>  <SMILES>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22N2O11

>  <Major_Isotope_Mass>
418.12236

>  <ALogP>
-1.9259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05248

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_SMILE>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1CO

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=2
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 C -2.9839 0.1816 0.0 0
M  V30 15 C -3.1649 -1.5408 0.0 0
M  V30 16 O -2.3961 0.9906 0.0 0
M  V30 17 N -3.9784 0.2861 0.0 0
M  V30 18 C -4.1595 -1.4363 0.0 0
M  V30 19 C -4.5662 -0.5228 0.0 0
M  V30 20 C -4.7472 -2.2453 0.0 0
M  V30 21 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPJ@CA`cANJ|T@QddarbTQbbrTmQRmUUUSMMXXaJT@@ !BxP@`~eJOwxz@tUJOPNf}Ux{_wsETvxb}_c~H?M^}bKvHoXc|bOrHoP

>  <Molecule Name>
BTM05249

>  <Molecule Name 2>
BTM05249

>  <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m1/s1

>  <InChiKey>
RCJUEGCCNRGRSZ-CSMHCCOUSA-N

>  <SMILES>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O8S

>  <Major_Isotope_Mass>
322.047086

>  <ALogP>
-0.33

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05249

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_SMILE>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1CO

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 C -1.1214 0.8848 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 12 O -2.0725 1.1939 0.0 0
M  V30 13 N -1.4894 -2.6159 0.0 0
M  V30 14 C -2.4839 -2.7205 0.0 0
M  V30 15 C -0.9016 -3.4249 0.0 0
M  V30 16 O -3.0717 -1.9114 0.0 0
M  V30 17 N -2.8906 -3.634 0.0 0
M  V30 18 C -1.3083 -4.3385 0.0 0
M  V30 19 C -2.3028 -4.443 0.0 0
M  V30 20 C -0.7205 -5.1475 0.0 0
M  V30 21 O -2.7096 -5.3566 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 11 8
M  V30 11 1 10 12
M  V30 12 1 11 13 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPJ@CA`cAAZ|T@QddatTVVbbrPeQRmUUUSMMXiFQR@@ !BaR@pXlrgOsD@CorHeCn@zTuPtEH?c`b}_k|H_C^}BKtHoPa|BOpHoP

>  <Molecule Name>
BTM05250

>  <Molecule Name 2>
BTM05250

>  <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m1/s1

>  <InChiKey>
ZOMJZEFDGBIYSJ-CSMHCCOUSA-N

>  <SMILES>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](OS(O)(=O)=O)[C@@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O8S

>  <Major_Isotope_Mass>
322.047086

>  <ALogP>
-0.33

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05250

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_SMILE>
O1[C@H](N2C=C(C(=O)NC2=O)C)C[C@@H](O)[C@@H]1CO

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-CSMHCCOUSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.0 0.0 0
M  V30 2 N 3.4641 -1.5 0.0 0
M  V30 3 N 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 O 4.3301 1.0 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 7.7942 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 C 6.9282 1.4999 0.0 0
M  V30 17 C 8.6602 -0.5 0.0 0
M  V30 18 C 7.7942 0.9999 0.0 0
M  V30 19 O 6.9282 2.4999 0.0 0
M  V30 20 O 8.6602 -1.5 0.0 0
M  V30 21 O 9.5262 0.0 0.0 0
M  V30 22 O 8.6602 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmpH@HHXBbgIrVjRsNlk]l~buMUUUTu@@@ !BbOrHoXc|_c~HoWx@uwvH?Gx?bGu~@M]}b@KW?H`BbGu~@Gx@_c~H?Hc|

>  <Molecule Name>
BTM05251

>  <Molecule Name 2>
BTM05251

>  <InChI>
InChI=1S/C11H19N3O8/c1-2-3-4-14(13-21)11(20)12-9-7(17)5(15)6(16)8(22-9)10(18)19/h5-9,15-17H,2-4H2,1H3,(H,12,20)(H,18,19)

>  <InChiKey>
JUDXXCVWUKXDOL-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCCC)N=O)NC1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19N3O8

>  <Major_Isotope_Mass>
321.117215

>  <ALogP>
-2.6942

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05251

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LSWOCDLIYSKTRX-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCCC)N=O)N

>  <Precursor_InChI>
InChI=1S/C5H11N3O2/c1-2-3-4-8(7-10)5(6)9/h2-4H2,1H3,(H2,6,9)

>  <Precursor_InChIKey>
LSWOCDLIYSKTRX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
145.0851

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9969 3.2888 0.0 0
M  V30 2 C 3.7381 2.3229 0.0 0
M  V30 3 C 3.2898 3.9959 0.0 0 CFG=2
M  V30 4 C 4.3674 1.5457 0.0 0
M  V30 5 C 2.8045 1.9645 0.0 0 CFG=1
M  V30 6 C 3.4462 4.9836 0.0 0
M  V30 7 C 2.3021 3.8395 0.0 0
M  V30 8 N 3.8228 0.7071 0.0 0
M  V30 9 C 5.366 1.5981 0.0 0
M  V30 10 C 2.8568 0.9659 0.0 0 CFG=1
M  V30 11 C 1.9658 2.5091 0.0 0
M  V30 12 N 2.5552 5.4376 0.0 0
M  V30 13 C 1.8481 4.7305 0.0 0 CFG=2
M  V30 14 C 3.564 -0.2588 0.0 0
M  V30 15 O 5.9107 0.7594 0.0 0
M  V30 16 O 5.82 2.4891 0.0 0
M  V30 17 C 2.598 0.0 0.0 0 CFG=2
M  V30 18 C 0.8604 4.8869 0.0 0
M  V30 19 O 4.064 -1.1248 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0 CFG=2
M  V30 21 O 0.2311 4.1098 0.0 0
M  V30 22 N 0.5021 5.8205 0.0 0
M  V30 23 O 0.866 0.0 0.0 0
M  V30 24 C 1.732 -1.5 0.0 0
M  V30 25 C 1.1314 6.5976 0.0 0
M  V30 26 C -0.4855 5.9769 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=1
M  V30 3 2 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 10 5
M  V30 10 1 5 11 CFG=1
M  V30 11 1 6 12
M  V30 12 1 13 7
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 17 10
M  V30 17 1 13 18 CFG=1
M  V30 18 2 14 19
M  V30 19 1 20 17
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 10 8 CFG=1
M  V30 39 1 12 13
M  V30 40 1 17 14 CFG=3
M  V30 41 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 10 13 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\MH@NMJgODbfmgd\RZP@cIEEEEDdhbbiihkDhieEqIhYXE}CSUUUMSMUUUUMUSBBHddLPRrP@ !B@Gy}bBsGKIcRLM~NXNje[vBeiVC[eAg@@GyTvy|Y@GzOtjSkiJPgDsF@HOgyHH?RFBrdiOg@hGfdiKh_ILSyHJAyHGd_^fRdYJP

>  <Molecule Name>
BTM05252

>  <Molecule Name 2>
BTM05252

>  <InChI>
InChI=1S/C23H33N3O11S/c1-7-12-11(8(2)36-23-16(29)14(27)15(28)17(37-23)22(34)35)20(31)26(12)13(21(32)33)18(7)38-9-5-10(24-6-9)19(30)25(3)4/h7-12,14-17,23-24,27-29H,5-6H2,1-4H3,(H,32,33)(H,34,35)/t7-,8-,9+,10+,11-,12-,14?,15?,16?,17?,23?/m1/s1

>  <InChiKey>
NVECBHIBTNIKFM-NOQQMTFGSA-N

>  <SMILES>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33N3O11S

>  <Major_Isotope_Mass>
559.18358

>  <ALogP>
-4.2101

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05252

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_SMILE>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Precursor_InChI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
383.1514

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.7195 -1.3848 0.0 0
M  V30 2 C 3.5116 -0.4067 0.0 0
M  V30 3 C 4.6705 -1.6939 0.0 0 CFG=2
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 4.1807 0.3364 0.0 0 CFG=1
M  V30 6 C 4.9796 -2.6449 0.0 0
M  V30 7 C 5.4796 -1.1061 0.0 0
M  V30 8 N 2.7026 0.9945 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.6807 1.2024 0.0 0 CFG=1
M  V30 11 C 5.1752 0.2318 0.0 0
M  V30 12 N 5.9796 -2.6449 0.0 0
M  V30 13 C 6.2886 -1.6939 0.0 0 CFG=2
M  V30 14 C 2.4946 1.9726 0.0 0
M  V30 15 O 1.732 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 3.4728 2.1805 0.0 0 CFG=2
M  V30 18 C 7.2396 -1.3848 0.0 0
M  V30 19 O 1.656 2.5173 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 4.0174 3.0192 0.0 0 CFG=2
M  V30 22 O 7.4475 -0.4067 0.0 0
M  V30 23 N 7.9828 -2.054 0.0 0
M  V30 24 O -0.866 0.0 0.0 0
M  V30 25 C 0.0 -1.4999 0.0 0
M  V30 26 O 5.0161 2.9669 0.0 0
M  V30 27 C 3.5634 3.9102 0.0 0
M  V30 28 C 7.7749 -3.0321 0.0 0
M  V30 29 C 8.9338 -1.7449 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=1
M  V30 3 2 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 10 5
M  V30 10 1 5 11 CFG=1
M  V30 11 1 6 12
M  V30 12 1 13 7
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 17 10
M  V30 17 1 13 18 CFG=1
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26 CFG=1
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 25 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 10 8 CFG=1
M  V30 39 1 12 13
M  V30 40 1 17 14 CFG=3
M  V30 41 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 10 13 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efY\MH@NMFgODjnigd\RZP@cIEEEEDdhbleMEMDhyeEqIhYXE}CSUUUMSSUUUUMUSBBHddLPRJP@ !B@Gy}bBsGKIcRLM~NXNje[vBeiVC[eAg@@GyTvy|Y@GzOtjSkiV~diB\SLXBTnq~Y~R@`~X?RFBre[tnDiQ}Tvq~Ygyg@qjUoiV|

>  <Molecule Name>
BTM05253

>  <Molecule Name 2>
BTM05253

>  <InChI>
InChI=1S/C23H33N3O11S/c1-7-12-11(8(2)27)20(32)26(12)13(18(7)38-9-5-10(24-6-9)19(31)25(3)4)22(35)37-23-16(30)14(28)15(29)17(36-23)21(33)34/h7-12,14-17,23-24,27-30H,5-6H2,1-4H3,(H,33,34)/t7-,8-,9+,10+,11-,12-,14?,15?,16?,17?,23?/m1/s1

>  <InChiKey>
TUTBMFSBLJLFDX-NOQQMTFGSA-N

>  <SMILES>
N12[C@H]([C@H](C(=C1C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)S[C@H]4C[C@H](NC4)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H33N3O11S

>  <Major_Isotope_Mass>
559.18358

>  <ALogP>
-4.3676

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05253

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_SMILE>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Precursor_InChI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
383.1514

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.4165 -4.7586 0.0 0
M  V30 2 O 7.5729 -5.7463 0.0 0
M  V30 3 O 7.26 -3.7709 0.0 0
M  V30 4 O 6.4288 -4.9151 0.0 0
M  V30 5 O 8.4042 -4.6022 0.0 0
M  V30 6 C 5.7995 -4.1379 0.0 0 CFG=1
M  V30 7 C 6.1578 -3.2043 0.0 0 CFG=1
M  V30 8 C 4.8118 -4.2943 0.0 0
M  V30 9 C 7.0714 -2.7976 0.0 0
M  V30 10 C 5.7511 -2.2908 0.0 0 CFG=2
M  V30 11 O 8.005 -3.156 0.0 0
M  V30 12 N 6.6646 -1.884 0.0 0
M  V30 13 C 5.082 -1.5476 0.0 0 CFG=2
M  V30 14 C 6.5601 -0.8895 0.0 0
M  V30 15 C 5.582 -0.6816 0.0 0
M  V30 16 C 4.0874 -1.6522 0.0 0
M  V30 17 C 7.3033 -0.2204 0.0 0
M  V30 18 S 5.1752 0.2318 0.0 0
M  V30 19 O 8.2543 -0.5294 0.0 0
M  V30 20 O 7.0953 0.7577 0.0 0
M  V30 21 C 4.1807 0.3364 0.0 0 CFG=2
M  V30 22 C 3.6807 1.2024 0.0 0
M  V30 23 C 3.5116 -0.4067 0.0 0
M  V30 24 N 2.7026 0.9945 0.0 0
M  V30 25 C 2.598 0.0 0.0 0 CFG=2
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 O 1.732 -1.5 0.0 0
M  V30 28 N 0.866 0.0 0.0 0
M  V30 29 C 0.866 1.0 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16 CFG=1
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 21 18 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 25 23
M  V30 25 1 25 26 CFG=1
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 10 12 CFG=1
M  V30 31 2 14 15
M  V30 32 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 7 10 13 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`\AD@MNmhDLBEDle`@bHHrRPzJZKJIZHqKJZRZVN]CKUUMUTuUSULqQFIHcDTad@@ !BYzpRtAl[pOf_nal[~\A~o{}~IAn?_n?j{zVSIzV`i^~?_iP{Wqe}BMKPOxx{EAe@S}JgdsD@S}Khs@

>  <Molecule Name>
BTM05254

>  <Molecule Name 2>
BTM05254

>  <InChI>
InChI=1S/C17H25N3O8S2/c1-7-12-11(8(2)28-30(25,26)27)16(22)20(12)13(17(23)24)14(7)29-9-5-10(18-6-9)15(21)19(3)4/h7-12,18H,5-6H2,1-4H3,(H,23,24)(H,25,26,27)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <InChiKey>
REEDYYLVQCANPJ-PQTSNVLCSA-N

>  <SMILES>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H25N3O8S2

>  <Major_Isotope_Mass>
463.108307

>  <ALogP>
-2.6142

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05254

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_SMILE>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Precursor_InChI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
383.1514

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1752 0.2318 0.0 0 CHG=1
M  V30 2 C 5.763 1.0408 0.0 0
M  V30 3 C 5.582 -0.6816 0.0 0 CFG=2
M  V30 4 C 4.1807 0.3364 0.0 0
M  V30 5 C 5.454 1.9919 0.0 0
M  V30 6 C 6.763 1.0408 0.0 0 CFG=1
M  V30 7 C 5.082 -1.5476 0.0 0
M  V30 8 C 6.5601 -0.8895 0.0 0
M  V30 9 N 6.263 2.5797 0.0 0
M  V30 10 C 4.5029 2.3009 0.0 0
M  V30 11 C 7.072 1.9919 0.0 0 CFG=1
M  V30 12 C 7.3508 0.2318 0.0 0
M  V30 13 N 5.7511 -2.2908 0.0 0
M  V30 14 C 6.6646 -1.884 0.0 0 CFG=2
M  V30 15 C 6.8508 3.3887 0.0 0
M  V30 16 O 4.295 3.2791 0.0 0
M  V30 17 O 3.7598 1.6318 0.0 0
M  V30 18 C 7.6598 2.8009 0.0 0 CFG=2
M  V30 19 C 7.5307 -2.384 0.0 0
M  V30 20 O 6.6944 4.3764 0.0 0
M  V30 21 C 8.6475 2.9574 0.0 0 CFG=2
M  V30 22 O 8.3967 -1.884 0.0 0
M  V30 23 N 7.5307 -3.384 0.0 0
M  V30 24 O 9.2768 2.1802 0.0 0
M  V30 25 C 9.0059 3.8909 0.0 0
M  V30 26 C 6.6646 -3.884 0.0 0
M  V30 27 C 8.3967 -3.884 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=1
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 6 2
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 11 6
M  V30 11 1 6 12 CFG=1
M  V30 12 1 7 13
M  V30 13 1 14 8
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 10 17
M  V30 17 1 18 11
M  V30 18 1 14 19 CFG=1
M  V30 19 2 15 20
M  V30 20 1 21 18
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24 CFG=1
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 11 9 CFG=1
M  V30 28 1 13 14
M  V30 29 1 18 15 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 6 11 14 18 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwqRDAF[xNZ}@D@gIHhihhdeDTUMMAJMYtZfjjjZfZjjXaTbiYQQT@ !B@Gy}bGwWKL\lfMHpwxy`zjUoXJVeXMnTF\@@_eS[gqd@_h?RiNndiB\SLXCyHBCyc}HXK@

>  <Molecule Name>
BTM05255

>  <Molecule Name 2>
BTM05255

>  <InChI>
InChI=1S/C18H27N3O5S/c1-8-13-12(9(2)22)17(24)21(13)14(18(25)26)15(8)27(5)10-6-11(19-7-10)16(23)20(3)4/h8-13,19,22H,6-7H2,1-5H3/p+1/t8-,9-,10+,11+,12-,13-,27?/m1/s1

>  <InChiKey>
SHHMBBZGBOSNCR-LAACKAHNSA-O

>  <SMILES>
N12[C@H]([C@H](C(=C1C(=O)O)[S+]([C@H]3C[C@H](NC3)C(N(C)C)=O)C)C)[C@H](C2=O)[C@H](O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H28N3O5S

>  <Major_Isotope_Mass>
398.174967

>  <ALogP>
-3.0537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05255

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_SMILE>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Precursor_InChI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
383.1514

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.4515 -1.3848 0.0 0
M  V30 2 C 5.2436 -0.4067 0.0 0
M  V30 3 C 6.4026 -1.6939 0.0 0 CFG=2
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 5.9128 0.3364 0.0 0 CFG=1
M  V30 6 C 6.7116 -2.6449 0.0 0
M  V30 7 C 7.2116 -1.1061 0.0 0
M  V30 8 N 4.4346 0.9945 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.4128 1.2024 0.0 0 CFG=1
M  V30 11 C 6.9073 0.2318 0.0 0
M  V30 12 N 7.7116 -2.6449 0.0 0
M  V30 13 C 8.0206 -1.6939 0.0 0 CFG=2
M  V30 14 C 4.2267 1.9726 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 N 2.598 0.0 0.0 0
M  V30 17 C 5.2048 2.1805 0.0 0 CFG=2
M  V30 18 C 8.9717 -1.3848 0.0 0
M  V30 19 O 3.388 2.5173 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 5.7495 3.0192 0.0 0 CFG=2
M  V30 22 O 9.1796 -0.4067 0.0 0
M  V30 23 N 9.7148 -2.054 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 6.7481 2.9669 0.0 0
M  V30 26 C 5.2955 3.9102 0.0 0
M  V30 27 C 9.5069 -3.0321 0.0 0
M  V30 28 C 10.6659 -1.7449 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=1
M  V30 3 2 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 10 5
M  V30 10 1 5 11 CFG=1
M  V30 11 1 6 12
M  V30 12 1 13 7
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 17 10
M  V30 17 1 13 18 CFG=1
M  V30 18 2 14 19
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25 CFG=1
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 10 8 CFG=1
M  V30 31 1 12 13
M  V30 32 1 17 14 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 3 5 10 13 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`RFH@NMOFgDjack`@cIEEEEDdhbleLihiqIhYXESUUUMSSUTuSBBHddLPRJP@ !B@Gy}bBsGKIcRLM~NXNje[vBeiVC[eAg@@GyTvy|Y@GzOtjSkiV~diB\SLXB_F_d`HOfOta`lRxRe[p

>  <Molecule Name>
BTM05256

>  <Molecule Name 2>
BTM05256

>  <InChI>
InChI=1S/C19H28N4O6S/c1-8-14-13(9(2)24)19(29)23(14)15(17(27)21-7-12(25)26)16(8)30-10-5-11(20-6-10)18(28)22(3)4/h8-11,13-14,20,24H,5-7H2,1-4H3,(H,21,27)(H,25,26)/t8-,9-,10+,11+,13-,14-/m1/s1

>  <InChiKey>
WZNBVXAXESFNOF-BSTSDWCZSA-N

>  <SMILES>
N12[C@H]([C@H](C(=C1C(=O)NCC(O)=O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H28N4O6S

>  <Major_Isotope_Mass>
440.172956

>  <ALogP>
-3.402

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05256

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_SMILE>
N12[C@H]([C@H](C(=C1C(=O)O)S[C@H]3C[C@H](NC3)C(N(C)C)=O)C)[C@H](C2=O)[C@H](O)C

>  <Precursor_InChI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

>  <Precursor_InChIKey>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

>  <Precursor_Major_Isotope_Mass>
383.1514

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 -2.0 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 O 1.732 -0.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 O 1.732 -3.5 0.0 0
M  V30 9 C 3.4641 -3.4999 0.0 0
M  V30 10 O 5.1961 -1.4999 0.0 0
M  V30 11 C 4.3301 -2.9999 0.0 0
M  V30 12 O 3.4641 -4.4999 0.0 0
M  V30 13 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 14 O 5.1961 -3.4999 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -0.5 0.0 0
M  V30 18 N 4.3301 1.0 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 8.6602 -0.4999 0.0 0
M  V30 22 C 7.7942 1.0 0.0 0
M  V30 23 C 3.4641 2.5 0.0 0
M  V30 24 C 9.5262 0.0 0.0 0
M  V30 25 C 8.8681 -1.4781 0.0 0
M  V30 26 C 8.6602 1.5 0.0 0
M  V30 27 O 4.3301 2.9999 0.0 0
M  V30 28 N 10.2694 -0.6691 0.0 0
M  V30 29 C 9.5262 1.0 0.0 0
M  V30 30 C 9.8626 -1.5826 0.0 0
M  V30 31 C 8.2803 -2.2871 0.0 0
M  V30 32 C 4.3301 4.0 0.0 0
M  V30 33 C 10.2694 -2.4962 0.0 0
M  V30 34 C 8.6871 -3.2007 0.0 0
M  V30 35 C 5.1961 4.4999 0.0 0
M  V30 36 C 3.4641 4.5 0.0 0
M  V30 37 C 9.6816 -3.3052 0.0 0
M  V30 38 O 6.0621 3.9999 0.0 0
M  V30 39 C 5.1961 5.5 0.0 0
M  V30 40 C 3.4641 5.5 0.0 0
M  V30 41 C 6.9282 4.4999 0.0 0
M  V30 42 C 4.3301 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 35 38
M  V30 38 1 35 39
M  V30 39 2 36 40
M  V30 40 1 38 41
M  V30 41 2 39 42
M  V30 42 1 9 11
M  V30 43 1 26 29
M  V30 44 1 28 30
M  V30 45 1 34 37
M  V30 46 1 40 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWTE@@Hm`DBNIMK@ej\bfbTTrVfRRbTRTTqRbtVPbdqvutIOLkUUUUUTDQPD@DDQA@Y@@ !B@AdT^Fh_Jwn@F^i_EGbjGrm{`Ad@FS|fZa~eHBm{Or[jGzT`Jwo_IaQxza}eHF]SYR@k^w}~EGagSMF?za?OS\}MJwn@F]F?OrYjGvh_Jwl@FP

>  <Molecule Name>
BTM05257

>  <Molecule Name 2>
BTM05257

>  <InChI>
InChI=1S/C30H34N2O10/c1-38-21-10-4-5-11-22(21)39-14-13-31-15-17(41-30-27(35)25(33)26(34)28(42-30)29(36)37)16-40-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32-20/h2-12,17,25-28,30-35H,13-16H2,1H3,(H,36,37)/t17-,25?,26?,27?,28?,30?/m1/s1

>  <InChiKey>
PUVQFGCELBOSRN-DNJQRGDASA-N

>  <SMILES>
O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)C[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)CNCCOC=5C(OC)=CC=CC5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H34N2O10

>  <Major_Isotope_Mass>
582.221345

>  <ALogP>
2.7523

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05257

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGHNVEJMJSYVRP-QGZVFWFLSA-N

>  <Precursor_SMILE>
O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)C[C@H](O)CNCCOC=4C(OC)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1

>  <Precursor_InChIKey>
OGHNVEJMJSYVRP-QGZVFWFLSA-N

>  <Precursor_Major_Isotope_Mass>
406.1892

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -1.9999 0.0 0
M  V30 2 O 3.8301 -1.1339 0.0 0
M  V30 3 O 4.8301 -2.866 0.0 0
M  V30 4 O 5.1961 -1.4999 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 6.9282 -0.5 0.0 0
M  V30 10 N 4.3301 1.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 3.4641 1.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 C 8.6602 -0.4999 0.0 0
M  V30 15 C 3.4641 2.5 0.0 0
M  V30 16 C 8.6602 1.5 0.0 0
M  V30 17 C 7.051 1.6691 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 O 2.598 3.0 0.0 0
M  V30 20 N 8.4523 2.4781 0.0 0
M  V30 21 C 9.5262 1.0 0.0 0
M  V30 22 C 7.4578 2.5826 0.0 0
M  V30 23 C 6.0565 1.5646 0.0 0
M  V30 24 C 2.598 4.0 0.0 0
M  V30 25 C 6.87 3.3916 0.0 0
M  V30 26 C 5.4687 2.3736 0.0 0
M  V30 27 C 1.732 4.5 0.0 0
M  V30 28 C 3.4641 4.5 0.0 0
M  V30 29 C 5.8755 3.2871 0.0 0
M  V30 30 O 0.866 4.0 0.0 0
M  V30 31 C 1.732 5.5 0.0 0
M  V30 32 C 3.4641 5.5 0.0 0
M  V30 33 C 0.0 4.5 0.0 0
M  V30 34 C 2.598 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 18 21
M  V30 35 1 20 22
M  V30 36 1 26 29
M  V30 37 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZTNH@ILhDLBADk`@cIIChddheDeELThmEeDUeUL]}BmUUPQE@P@PPPPTP@ !B|DJLazU`R}n_IjU`R}mTaNioiVAKvuRDgr[j[zU`@GzeXDo[fBr_Ini`UMoj[|@fpBYKN|@YUMn_IfioZf}KN|@Y

>  <Molecule Name>
BTM05258

>  <Molecule Name 2>
BTM05258

>  <InChI>
InChI=1S/C24H26N2O7S/c1-30-21-10-4-5-11-22(21)31-14-13-25-15-17(33-34(27,28)29)16-32-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-26H,13-16H2,1H3,(H,27,28,29)/t17-/m1/s1

>  <InChiKey>
SRHIKNJRDKXBOA-QGZVFWFLSA-N

>  <SMILES>
O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)C[C@H](OS(O)(=O)=O)CNCCOC=4C(OC)=CC=CC4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26N2O7S

>  <Major_Isotope_Mass>
486.146072

>  <ALogP>
4.3482

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05258

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OGHNVEJMJSYVRP-QGZVFWFLSA-N

>  <Precursor_SMILE>
O(C=1C=2C=3C(NC2C=CC1)=CC=CC3)C[C@H](O)CNCCOC=4C(OC)=CC=CC4

>  <Precursor_InChI>
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1

>  <Precursor_InChIKey>
OGHNVEJMJSYVRP-QGZVFWFLSA-N

>  <Precursor_Major_Isotope_Mass>
406.1892

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.5058 -3.6968 0.0 0
M  V30 2 C 6.9062 -4.2343 0.0 0
M  V30 3 C 5.5843 -2.1988 0.0 0 CFG=1
M  V30 4 C 7.8502 -3.0686 0.0 0 CFG=1
M  V30 5 C 6.518 -5.6832 0.0 0
M  V30 6 C 7.9669 -5.295 0.0 0
M  V30 7 N 7.0332 -1.8106 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 9 C 9.3481 -3.1471 0.0 0
M  V30 10 C 6.645 -0.3617 0.0 0
M  V30 11 N 3.8971 0.0 0.0 0
M  V30 12 O 10.1651 -1.8891 0.0 0
M  V30 13 O 10.0291 -4.4836 0.0 0
M  V30 14 O 7.395 0.9372 0.0 0
M  V30 15 C 2.598 -0.75 0.0 0
M  V30 16 C 11.5271 -4.5621 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0 CFG=2
M  V30 19 O 12.2081 -5.8987 0.0 0
M  V30 20 C 12.344 -3.3041 0.0 0
M  V30 21 N 1.299 1.5 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0
M  V30 23 C 13.706 -5.9772 0.0 0
M  V30 24 O 11.663 -1.9676 0.0 0
M  V30 25 C 13.842 -3.3826 0.0 0
M  V30 26 C -1.299 0.0 0.0 0
M  V30 27 C 0.0 -2.25 0.0 0
M  V30 28 C 14.387 -7.3137 0.0 0
M  V30 29 C 14.523 -4.7191 0.0 0
M  V30 30 O 14.6589 -2.1246 0.0 0
M  V30 31 C -2.598 -0.75 0.0 0
M  V30 32 C -1.299 -3.0 0.0 0
M  V30 33 O 13.57 -8.5717 0.0 0
M  V30 34 O 15.8849 -7.3922 0.0 0
M  V30 35 O 16.0209 -4.7977 0.0 0
M  V30 36 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=3
M  V30 3 1 4 2
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 8 3
M  V30 8 1 4 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 2 31 36
M  V30 36 1 4 7
M  V30 37 1 8 10
M  V30 38 1 25 29
M  V30 39 1 32 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^\EH@FEBmCK@dnk`XTP@cIEHhbeDmhiheMELdhm`qqHL]}cUUULtuUTEPMEPPaLIqHd@@ !BD|]`iRsGvto[UGx?@Gze[pA~iJQTvy|YiNl`~ZUona~diIR{GygyHBCyiV}KaJT_na~diES[Gyf_fRCyHOg@qjUoiV~di@

>  <Molecule Name>
BTM05259

>  <Molecule Name 2>
BTM05259

>  <InChI>
InChI=1S/C22H27N3O10S/c1-22(2)15(20(33)35-21-13(28)11(26)12(27)14(34-21)19(31)32)25-17(30)10(18(25)36-22)24-16(29)9(23)8-6-4-3-5-7-8/h3-7,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)/t9-,10-,11?,12?,13?,14?,15+,18-,21?/m1/s1

>  <InChiKey>
NIZHIVSBZIVJQJ-DVYLSOGJSA-N

>  <SMILES>
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)NC([C@@H](C=4C=CC=CC4)N)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H27N3O10S

>  <Major_Isotope_Mass>
525.141715

>  <ALogP>
-1.5417

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05259

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVKUERGKIZMTKX-NJBDSQKTSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)NC([C@@H](C=3C=CC=CC3)N)=O

>  <Precursor_InChI>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

>  <Precursor_InChIKey>
AVKUERGKIZMTKX-NJBDSQKTSA-N

>  <Precursor_Major_Isotope_Mass>
349.1096

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.1192 1.8036 0.0 0
M  V30 2 C 6.6519 1.4917 0.0 0
M  V30 3 C 8.8692 0.5046 0.0 0 CFG=1
M  V30 4 C 6.4952 0.0 0.0 0 CFG=1
M  V30 5 C 6.1884 2.9183 0.0 0
M  V30 6 C 5.1847 1.8036 0.0 0
M  V30 7 N 7.8655 -0.6101 0.0 0
M  V30 8 C 9.9839 -0.499 0.0 0 CFG=1
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 8.9802 -1.6138 0.0 0
M  V30 11 N 11.4818 -0.4205 0.0 0
M  V30 12 O 5.1961 -2.25 0.0 0
M  V30 13 N 3.8971 0.0 0.0 0
M  V30 14 O 9.0587 -3.1117 0.0 0
M  V30 15 C 12.1628 0.9159 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 O 11.3459 2.1739 0.0 0
M  V30 18 C 13.6608 0.9944 0.0 0 CFG=2
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 N 14.4777 -0.2635 0.0 0
M  V30 21 C 14.3418 2.3309 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 O 0.0 -0.75 0.0 0
M  V30 24 C 15.8397 2.4094 0.0 0
M  V30 25 C 13.5248 3.5889 0.0 0
M  V30 26 C 16.5207 3.7459 0.0 0
M  V30 27 C 14.2058 4.9254 0.0 0
M  V30 28 C 15.7037 5.0039 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1 CFG=3
M  V30 3 1 4 2
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 8 3
M  V30 8 1 4 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 8 11 CFG=3
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 18 20 CFG=1
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 4 7
M  V30 29 1 8 10
M  V30 30 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 8 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoIR@FJMgU`uZ@HrQRJHiQKZKQSPiXYrR}uUUSMMTp@TDQLSdb`@ !BD|]`iRsGvto[UGx?@Gze[pA~iJQTvy|YiNl`~ZUona~diI|Y~R@`~TnDiV~zGzRdHOd`~ZRd

>  <Molecule Name>
BTM05260

>  <Molecule Name 2>
BTM05260

>  <InChI>
InChI=1S/C18H22N4O5S/c1-18(2)13(15(26)20-8-10(23)24)22-16(27)12(17(22)28-18)21-14(25)11(19)9-6-4-3-5-7-9/h3-7,11-13,17H,8,19H2,1-2H3,(H,20,26)(H,21,25)(H,23,24)/t11-,12-,13+,17-/m1/s1

>  <InChiKey>
GHZJLXDIJWJVPB-KOFHJDLBSA-N

>  <SMILES>
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)NCC(O)=O)NC([C@@H](C=3C=CC=CC3)N)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O5S

>  <Major_Isotope_Mass>
406.131091

>  <ALogP>
-0.5761

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05260

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AVKUERGKIZMTKX-NJBDSQKTSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)NC([C@@H](C=3C=CC=CC3)N)=O

>  <Precursor_InChI>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

>  <Precursor_InChIKey>
AVKUERGKIZMTKX-NJBDSQKTSA-N

>  <Precursor_Major_Isotope_Mass>
349.1096

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 1.732 1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 O 0.0 -1.4999 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.866 -2.9999 0.0 0
M  V30 19 C 2.598 -3.0 0.0 0
M  V30 20 C -0.866 -2.0 0.0 0
M  V30 21 O -0.866 0.9999 0.0 0
M  V30 22 C -1.732 -0.5 0.0 0
M  V30 23 C 1.732 -3.5 0.0 0
M  V30 24 C -0.866 -3.0 0.0 0
M  V30 25 C -1.732 -1.5 0.0 0
M  V30 26 O -2.598 0.0 0.0 0
M  V30 27 S 1.732 -4.5 0.0 0
M  V30 28 O 0.0 -3.5 0.0 0
M  V30 29 O -1.732 -3.5 0.0 0
M  V30 30 O -2.598 -2.0 0.0 0
M  V30 31 O 0.732 -4.5 0.0 0
M  V30 32 O 2.732 -4.5 0.0 0
M  V30 33 C 1.732 -5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 19 23
M  V30 34 1 22 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTXML@JBIMOBimckgo`HaBHVBDf{Ye[eV^ugiIjhZijjhJBhjfebPXgB@@ !Bu?sWoWx@b@KW?Gx@u?rH?Gx@u{vH_]_|_c?W?K^}_hCWo]^}upJH?K_|u?sWoWz@_`CWoWx?upKW@e|ieQA~Op

>  <Molecule Name>
BTM05261

>  <Molecule Name 2>
BTM05261

>  <InChI>
InChI=1S/C18H23Cl2NO11S/c1-33(29,30)8-4-2-7(3-5-8)13(9(6-22)21-16(26)15(19)20)31-18-12(25)10(23)11(24)14(32-18)17(27)28/h2-5,9-15,18,22-25H,6H2,1H3,(H,21,26)(H,27,28)/t9-,10?,11?,12?,13-,14?,18?/m1/s1

>  <InChiKey>
VTGVIOXMWKLQDR-DKZBHRNESA-N

>  <SMILES>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(OC1OC(C(O)=O)C(C(C1O)O)O)C2=CC=C(S(C)(=O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23Cl2NO11S

>  <Major_Isotope_Mass>
531.036887

>  <ALogP>
-0.8019

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05261

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_SMILE>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

>  <Precursor_InChIKey>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
355.0047

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 1.0 0.0 0 CFG=2
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 3.4641 1.4999 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 0.0 2.5 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 S -0.866 3.0 0.0 0
M  V30 25 C -2.598 0.0 0.0 0
M  V30 26 C -1.732 -1.4999 0.0 0
M  V30 27 O -0.866 -2.9999 0.0 0
M  V30 28 O -0.366 3.866 0.0 0
M  V30 29 O -1.366 2.1339 0.0 0
M  V30 30 C -1.732 3.5 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 17 20
M  V30 34 1 23 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTXML@JBIMHjemcgo`PHaBHzBDf{YgeV]emidKIjZijj``hjjefbPXgB@@ !BbGvH?Gx?u{vH_Wx?u{vH_]_|_c}~O}^}bGvH_Wx?_c?p?G{_bGvHo]]}|Gu~Oxc|_m}~O|hoPA[WoWx@bKvHoP

>  <Molecule Name>
BTM05262

>  <Molecule Name 2>
BTM05262

>  <InChI>
InChI=1S/C18H23Cl2NO11S/c1-33(29,30)8-4-2-7(3-5-8)10(22)9(21-16(26)15(19)20)6-31-18-13(25)11(23)12(24)14(32-18)17(27)28/h2-5,9-15,18,22-25H,6H2,1H3,(H,21,26)(H,27,28)/t9-,10-,11?,12?,13?,14?,18?/m1/s1

>  <InChiKey>
NKCFELUGCUUHIZ-DZSQSHOOSA-N

>  <SMILES>
[C@@H]([C@H](NC(C(Cl)Cl)=O)COC1OC(C(O)=O)C(C(C1O)O)O)(O)C2=CC=C(S(C)(=O)=O)C=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23Cl2NO11S

>  <Major_Isotope_Mass>
531.036887

>  <ALogP>
-0.8019

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05262

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_SMILE>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

>  <Precursor_InChIKey>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
355.0047

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 1.0 0.0 0 CFG=2
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 3.4641 1.4999 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 S 0.0 -0.5 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O -0.4999 0.366 0.0 0
M  V30 19 O 0.4999 -1.366 0.0 0
M  V30 20 O -0.866 -0.9999 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 S -0.866 3.0 0.0 0
M  V30 23 O -0.366 3.866 0.0 0
M  V30 24 O -1.366 2.1339 0.0 0
M  V30 25 C -1.732 3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 17 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`H`JDejJ\mzBHQDNBJaFQSSJJKQIJQMRAKTuUPPKDlHYNH@ !Bu{wW?Gx?bGwWoWx?u{vH_Wx?u?rH@m^}_`BH_]\BupJt^?M{bOq~@M_||wbt^M^}

>  <Molecule Name>
BTM05263

>  <Molecule Name 2>
BTM05263

>  <InChI>
InChI=1S/C12H15Cl2NO8S2/c1-24(18,19)8-4-2-7(3-5-8)10(16)9(6-23-25(20,21)22)15-12(17)11(13)14/h2-5,9-11,16H,6H2,1H3,(H,15,17)(H,20,21,22)/t9-,10-/m1/s1

>  <InChiKey>
IHFRLNORIAAQEW-NXEZZACHSA-N

>  <SMILES>
[C@@H]([C@H](NC(C(Cl)Cl)=O)COS(O)(=O)=O)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15Cl2NO8S2

>  <Major_Isotope_Mass>
434.961614

>  <ALogP>
0.794

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05263

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_SMILE>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

>  <Precursor_InChIKey>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
355.0047

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 Cl 5.1961 -1.4999 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=2
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 O 1.732 1.5 0.0 0
M  V30 13 S 0.0 -0.5 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 O -0.4999 0.366 0.0 0
M  V30 17 O 0.4999 -1.366 0.0 0
M  V30 18 O -0.866 -0.9999 0.0 0
M  V30 19 C 0.866 -2.9999 0.0 0
M  V30 20 C 2.598 -3.0 0.0 0
M  V30 21 C 1.732 -3.5 0.0 0
M  V30 22 S 1.732 -4.5 0.0 0
M  V30 23 O 0.732 -4.5 0.0 0
M  V30 24 O 2.732 -4.5 0.0 0
M  V30 25 C 1.732 -5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 8 7
M  V30 8 1 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 19 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fis`H`JDekpXmzBHQDFBJaFQSSJJIJZQJyRYKTuUTBpDlHYNH@ !Bu{u~O}_|_`CWo]_|u{u~@Gx?u?rH@m^}uwu~@E|ieQA~O}\BupI~@M_||wbt^M^}

>  <Molecule Name>
BTM05264

>  <Molecule Name 2>
BTM05264

>  <InChI>
InChI=1S/C12H15Cl2NO8S2/c1-24(18,19)8-4-2-7(3-5-8)10(23-25(20,21)22)9(6-16)15-12(17)11(13)14/h2-5,9-11,16H,6H2,1H3,(H,15,17)(H,20,21,22)/t9-,10-/m1/s1

>  <InChiKey>
NLKIEUJIFDQEMU-NXEZZACHSA-N

>  <SMILES>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(OS(O)(=O)=O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15Cl2NO8S2

>  <Major_Isotope_Mass>
434.961614

>  <ALogP>
0.794

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05264

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_SMILE>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

>  <Precursor_InChIKey>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
355.0047

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 -1.5 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 S 7.7942 0.0 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 9.5262 1.0 0.0 0
M  V30 7 N 10.3923 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 11.2583 0.0 0.0 0 CFG=1
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 12.1243 -0.5 0.0 0 CFG=2
M  V30 13 C 11.2583 0.9999 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 12.9903 0.0 0.0 0
M  V30 18 C 12.1243 -1.5 0.0 0
M  V30 19 O 10.3923 1.4999 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 6.9282 2.5 0.0 0
M  V30 23 C 11.2583 -1.9999 0.0 0
M  V30 24 C 12.9903 -2.0 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.7942 3.0 0.0 0
M  V30 27 C 11.2583 -3.0 0.0 0
M  V30 28 C 12.9903 -3.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 O 8.6602 2.5 0.0 0
M  V30 31 O 7.7942 4.0 0.0 0
M  V30 32 C 12.1243 -3.5 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 S 12.1243 -4.5 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 38 O 11.1243 -4.5 0.0 0
M  V30 39 O 13.1243 -4.5 0.0 0
M  V30 40 C 12.1243 -5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 9 7 CFG=3
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17 CFG=3
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 32 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 2 35 39
M  V30 39 1 35 40
M  V30 40 1 28 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 9 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaQRML@FIO@ZG@dlkglRZVPHa@HQBLbbTVTTRbbTvaRRTVatTfwuTuUTuSPTDqTrp`IMD@@ !B_c?WoXa}u?q~Ox`Bu{vH_]_|_c~H@gx?_`BH_]^}_`BH_Xa}b@KW?M_|b@I~Owx@u{vH_Xa}u?q~O}_|_c?WoWx@bGvH@m_|mGos^x`B

>  <Molecule Name>
BTM05265

>  <Molecule Name 2>
BTM05265

>  <InChI>
InChI=1S/C22H31ClN4O11S2/c1-40(37,38)12-4-2-11(3-5-12)18(32)14(9-28)27-21(34)19(23)39-10-15(20(33)25-8-17(30)31)26-16(29)7-6-13(24)22(35)36/h2-5,13-15,18-19,28,32H,6-10,24H2,1H3,(H,25,33)(H,26,29)(H,27,34)(H,30,31)(H,35,36)/t13?,14-,15?,18-,19?/m1/s1

>  <InChiKey>
BYQRHFYYPTWGQV-PUFJLKEESA-N

>  <SMILES>
[C@@H]([C@H](NC(C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H31ClN4O11S2

>  <Major_Isotope_Mass>
626.111927

>  <ALogP>
-2.357

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05265

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_SMILE>
[C@@H]([C@H](NC(C(Cl)Cl)=O)CO)(O)C1=CC=C(S(C)(=O)=O)C=C1

>  <Precursor_InChI>
InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

>  <Precursor_InChIKey>
OTVAEFIXJLOWRX-NXEZZACHSA-N

>  <Precursor_Major_Isotope_Mass>
355.0047

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.4908 -6.0364 0.0 0
M  V30 2 C -4.0222 -5.7242 0.0 0
M  V30 3 C -3.0175 -6.84 0.0 0
M  V30 4 C -3.5582 -4.2963 0.0 0
M  V30 5 C -3.4815 -8.268 0.0 0
M  V30 6 C -1.5488 -6.5279 0.0 0 CFG=1
M  V30 7 C -2.0895 -3.9841 0.0 0 CFG=2
M  V30 8 C -2.4768 -9.3838 0.0 0
M  V30 9 C -1.0849 -5.0999 0.0 0 CFG=2
M  V30 10 C -0.5442 -7.6437 0.0 0 CFG=2
M  V30 11 C -0.0802 -6.2157 0.0 0
M  V30 12 C -1.6256 -2.5561 0.0 0 CFG=1
M  V30 13 O -2.9408 -10.8118 0.0 0
M  V30 14 C -1.0081 -9.0717 0.0 0 CFG=1
M  V30 15 C 0.3837 -4.7877 0.0 0
M  V30 16 C 0.4604 -8.7595 0.0 0
M  V30 17 C -0.1569 -2.2439 0.0 0 CFG=2
M  V30 18 C -2.3763 -1.2558 0.0 0
M  V30 19 C 0.7898 -3.4105 0.0 0
M  V30 20 C 0.0 -0.7507 0.0 0 CFG=1
M  V30 21 C 1.405 -1.956 0.0 0
M  V30 22 C -1.3716 -0.14 0.0 0
M  V30 23 O 1.3003 0.0 0.0 0
M  V30 24 C 1.2281 -1.3997 0.0 0
M  V30 25 C 1.3003 1.5014 0.0 0
M  V30 26 O 1.2964 -2.9663 0.0 0
M  V30 27 C 2.597 -0.8868 0.0 0
M  V30 28 O 0.0 2.2522 0.0 0
M  V30 29 C 2.6006 2.2522 0.0 0
M  V30 30 C 0.0 3.7536 0.0 0
M  V30 31 O 3.9009 1.5014 0.0 0
M  V30 32 C 2.6006 3.7536 0.0 0
M  V30 33 C -1.3003 4.5044 0.0 0
M  V30 34 C 1.3003 4.5044 0.0 0
M  V30 35 O 3.9009 4.5044 0.0 0
M  V30 36 O -2.6006 3.7536 0.0 0
M  V30 37 O -1.3003 6.0058 0.0 0
M  V30 38 O 1.3003 6.0058 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 6 3
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 9 6
M  V30 9 1 10 6
M  V30 10 1 6 11 CFG=3
M  V30 11 1 12 7
M  V30 12 2 8 13
M  V30 13 1 14 8
M  V30 14 1 9 15 CFG=3
M  V30 15 1 10 16 CFG=1
M  V30 16 1 17 12
M  V30 17 1 12 18 CFG=3
M  V30 18 1 15 19
M  V30 19 1 20 17
M  V30 20 1 17 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24 CFG=3
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 9
M  V30 39 1 10 14
M  V30 40 1 14 16 CFG=1
M  V30 41 1 17 19
M  V30 42 1 20 22
M  V30 43 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 6 7 9 10 12 14 17 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef]PIH@CFimgd\RZPHcHhhdiDheh]EhUEBhieDpIIYYxDeeU}CRuUSUUUTuUUMUUBTQaBJQZRrAKJ@@ !B_f`dTamRIDu~ZGyhIEH[dbRR_f`[dbSM_fa~ZBQR_fbG~QmRawjQZCuTX`@[ToOpF|u~ZN^QJo`}UFaNoYQgTRkxJg`UnsuToUP

>  <Molecule Name>
BTM05266

>  <Molecule Name 2>
BTM05266

>  <InChI>
InChI=1S/C28H35ClO9/c1-11(30)28(38-25-22(34)20(32)21(33)23(37-25)24(35)36)7-5-14-12-9-18(29)17-10-19(31)13-8-16(13)27(17,3)15(12)4-6-26(14,28)2/h9-10,12-16,20-23,25,32-34H,4-8H2,1-3H3,(H,35,36)/t12-,13+,14-,15-,16-,20?,21?,22?,23?,25?,26-,27-,28-/m0/s1

>  <InChiKey>
NKOLNCCMUKSUJM-MQUDPYLFSA-N

>  <SMILES>
[C@@]12(C(C(Cl)=C[C@@H]3[C@@H]1CC[C@@]4([C@](C(=O)C)(OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@H]43)C)=CC([C@H]6[C@@H]2C6)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H35ClO9

>  <Major_Isotope_Mass>
550.19696

>  <ALogP>
-0.7515

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05266

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DUSHUSLJJMDGTE-ZJPMUUANSA-N

>  <Precursor_SMILE>
[C@@]12(C(C(Cl)=C[C@@H]3[C@@H]1CC[C@@]4([C@](C(=O)C)(O)CC[C@H]43)C)=CC([C@H]5[C@@H]2C5)=O)C

>  <Precursor_InChI>
InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1

>  <Precursor_InChIKey>
DUSHUSLJJMDGTE-ZJPMUUANSA-N

>  <Precursor_Major_Isotope_Mass>
374.1648

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6491 -2.8552 0.0 0
M  V30 2 C 0.8796 -1.8403 0.0 0
M  V30 3 O -0.0104 -1.1472 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0 CFG=1
M  V30 5 C -0.9051 -1.534 0.0 0
M  V30 6 C 0.9128 -0.9264 0.0 0
M  V30 7 C 1.4732 -2.4659 0.0 0
M  V30 8 C 2.5512 -0.9264 0.0 0
M  V30 9 C 1.0426 0.1512 0.0 0
M  V30 10 C -0.0314 -1.4364 0.0 0
M  V30 11 N 1.6981 -3.4402 0.0 0
M  V30 12 C 0.3665 -2.3536 0.0 0
M  V30 13 C 1.996 -0.0563 0.0 0 CFG=2
M  V30 14 O 1.853 0.5035 0.0 0
M  V30 15 C 0.1275 0.6544 0.0 0
M  V30 16 C -0.8125 -0.7754 0.0 0
M  V30 17 C 0.841 -3.9553 0.0 0
M  V30 18 C 0.0863 -3.2992 0.0 0
M  V30 19 C 0.4583 -1.3816 0.0 0
M  V30 20 C 1.2068 -0.3949 0.0 0
M  V30 21 C 2.1469 1.0349 0.0 0
M  V30 22 C 2.7255 -0.0811 0.0 0
M  V30 23 C -0.7254 0.2207 0.0 0
M  V30 24 C -1.7869 -1.0004 0.0 0 CFG=1
M  V30 25 C 0.6502 -4.9369 0.0 0
M  V30 26 C -0.8592 -3.6248 0.0 0
M  V30 27 C -0.2942 -0.6483 0.0 0
M  V30 28 N 0.2705 0.0945 0.0 0
M  V30 29 C 1.3277 1.6085 0.0 0 CFG=1
M  V30 30 N -1.6459 0.6114 0.0 0
M  V30 31 C -2.3019 -0.1432 0.0 0 CFG=1
M  V30 32 C -2.7613 -1.2253 0.0 0 CFG=1
M  V30 33 C -1.2759 -1.8612 0.0 0
M  V30 34 C -0.2953 -5.2625 0.0 0
M  V30 35 C -1.05 -4.6064 0.0 0
M  V30 36 C 0.4214 1.1859 0.0 0
M  V30 37 O 0.5086 2.1821 0.0 0
M  V30 38 C 1.4149 2.6047 0.0 0
M  V30 39 C -1.8605 1.5706 0.0 0
M  V30 40 C -3.0189 0.4633 0.0 0 CFG=1
M  V30 41 N -2.8484 -2.2215 0.0 0
M  V30 42 C -3.6957 -1.131 0.0 0 CFG=2
M  V30 43 C -1.9279 -2.6122 0.0 0
M  V30 44 C 2.3212 3.0273 0.0 0
M  V30 45 O -3.9074 0.9221 0.0 0
M  V30 46 C -2.9907 1.4629 0.0 0
M  V30 47 C -3.8175 -0.1384 0.0 0 CFG=1
M  V30 48 C -3.4777 -2.9294 0.0 0
M  V30 49 C -4.554 -1.5723 0.0 0
M  V30 50 C -4.5795 -0.6631 0.0 0
M  V30 51 O -3.8423 1.9871 0.0 0
M  V30 52 N -2.1316 1.9687 0.0 0
M  V30 53 O -4.8795 0.2612 0.0 0
M  V30 54 C -4.4076 -2.5616 0.0 0
M  V30 55 C -4.5071 0.4724 0.0 0
M  V30 56 C -5.5367 -0.3495 0.0 0
M  V30 57 O -5.4148 -1.342 0.0 0
M  V30 58 C -6.4572 0.0411 0.0 0
M  V30 59 C -6.2134 -1.9439 0.0 0
M  V30 60 O -6.579 1.0337 0.0 0
M  V30 61 C -7.2558 -0.5606 0.0 0
M  V30 62 C -6.0916 -2.9364 0.0 0
M  V30 63 C -7.1339 -1.5531 0.0 0
M  V30 64 O -8.1763 -0.1698 0.0 0
M  V30 65 O -5.1711 -3.3271 0.0 0
M  V30 66 O -6.8902 -3.5382 0.0 0
M  V30 67 O -7.9326 -2.1549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 13 8 CFG=3
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 24 16
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 29 21
M  V30 29 1 23 30
M  V30 30 1 31 24
M  V30 31 1 24 32 CFG=3
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 2 26 35
M  V30 35 1 28 36
M  V30 36 1 29 37 CFG=1
M  V30 37 1 29 38
M  V30 38 1 30 39
M  V30 39 1 40 31
M  V30 40 1 32 41 CFG=1
M  V30 41 1 42 32
M  V30 42 1 33 43
M  V30 43 1 38 44
M  V30 44 1 40 45 CFG=1
M  V30 45 1 40 46
M  V30 46 1 47 40
M  V30 47 1 41 48
M  V30 48 1 42 49
M  V30 49 1 42 50 CFG=3
M  V30 50 2 46 51
M  V30 51 1 46 52
M  V30 52 1 47 53 CFG=1
M  V30 53 1 48 54
M  V30 54 1 50 55
M  V30 55 1 53 56
M  V30 56 1 56 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 58 61
M  V30 61 1 59 62
M  V30 62 1 59 63
M  V30 63 1 61 64
M  V30 64 2 62 65
M  V30 65 1 62 66
M  V30 66 1 63 67
M  V30 67 1 16 23
M  V30 68 2 17 18
M  V30 69 1 27 28
M  V30 70 1 29 36
M  V30 71 1 31 30 CFG=3
M  V30 72 1 34 35
M  V30 73 1 41 43
M  V30 74 1 42 47
M  V30 75 2 49 54
M  V30 76 1 61 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 13 24 29 31 32 40 42 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glIfaX@@EFrxJs@DE`dZSEav{|A`h\bbTfbbTRTTRRRRrdRrbRb^dRebVIbTTrb|M@dQYlNXkcrDbEJiShMVOOfjhIhJjbBjjBjjjjijjjjf`jJZQ`aa]H\cr_IrdiNh@@ !B_\xi`oM{JcH@_a[]JcIz[WibPfdUCRfB^Vu|_gq~pWtzkWwN_\{fUWim^fIxXhjuBSti`hdwl[U|_gim^fK}_`d}bkWrlWrAqi}z[Wq~^VI|_gebv|nQ_XHi^fIzXgib_G{N_SHjeGy|_gib^fwy{_q~^fvzXkkm~Vw|_gq~?Wyz[Wim

>  <Molecule Name>
BTM05267

>  <Molecule Name 2>
BTM05267

>  <InChI>
InChI=1S/C49H63N5O13/c1-6-45(62)21-25-22-48(44(61)65-5,37-27(13-17-53(23-25)24-45)26-11-8-9-12-30(26)51-37)29-19-28-31(20-32(29)64-4)52(3)41-47(28)15-18-54-16-10-14-46(7-2,40(47)54)42(49(41,63)43(50)60)67-39-35(57)33(55)34(56)36(66-39)38(58)59/h8-12,14,19-20,25,33-36,39-42,51,55-57,62-63H,6-7,13,15-18,21-24H2,1-5H3,(H2,50,60)(H,58,59)/t25-,33?,34?,35?,36?,39?,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1

>  <InChiKey>
LZEOFXSCVHEUOS-FSVCHSNYSA-N

>  <SMILES>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](CN(CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)OC%10OC(C(O)=O)C(C(C%10O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H63N5O13

>  <Major_Isotope_Mass>
929.442237

>  <ALogP>
-0.7307

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05267

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](C[N@@](CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Precursor_InChI>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <Precursor_InChIKey>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_Major_Isotope_Mass>
753.4101

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.6491 -2.8552 0.0 0
M  V30 2 C 0.8796 -1.8403 0.0 0
M  V30 3 O -0.0104 -1.1472 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0 CFG=1
M  V30 5 C -0.9051 -1.534 0.0 0
M  V30 6 C 0.9128 -0.9264 0.0 0
M  V30 7 C 1.4732 -2.4659 0.0 0
M  V30 8 C 2.5512 -0.9264 0.0 0
M  V30 9 C 1.0426 0.1512 0.0 0
M  V30 10 C -0.0314 -1.4364 0.0 0
M  V30 11 N 1.6981 -3.4402 0.0 0
M  V30 12 C 0.3665 -2.3536 0.0 0
M  V30 13 C 1.996 -0.0563 0.0 0 CFG=2
M  V30 14 O 1.853 0.5035 0.0 0
M  V30 15 C 0.1275 0.6544 0.0 0
M  V30 16 C -0.8125 -0.7754 0.0 0
M  V30 17 C 0.841 -3.9553 0.0 0
M  V30 18 C 0.0863 -3.2992 0.0 0
M  V30 19 C 0.4583 -1.3816 0.0 0
M  V30 20 C 1.2068 -0.3949 0.0 0
M  V30 21 C 2.1469 1.0349 0.0 0
M  V30 22 C 2.7255 -0.0811 0.0 0
M  V30 23 C -0.7254 0.2207 0.0 0
M  V30 24 C -1.7869 -1.0004 0.0 0 CFG=1
M  V30 25 C 0.6502 -4.9369 0.0 0
M  V30 26 C -0.8592 -3.6248 0.0 0
M  V30 27 C -0.2942 -0.6483 0.0 0
M  V30 28 N 0.2705 0.0945 0.0 0
M  V30 29 C 1.3277 1.6085 0.0 0 CFG=1
M  V30 30 N -1.5223 0.7701 0.0 0
M  V30 31 C -2.3019 -0.1432 0.0 0 CFG=1
M  V30 32 C -2.7613 -1.2253 0.0 0 CFG=1
M  V30 33 C -1.2759 -1.8612 0.0 0
M  V30 34 C -0.2953 -5.2625 0.0 0
M  V30 35 C -1.05 -4.6064 0.0 0
M  V30 36 C 0.4214 1.1859 0.0 0
M  V30 37 O 0.5086 2.1821 0.0 0
M  V30 38 C 1.4149 2.6047 0.0 0
M  V30 39 C -1.7177 1.5769 0.0 0
M  V30 40 C -3.0189 0.4633 0.0 0 CFG=1
M  V30 41 N -2.8484 -2.2215 0.0 0
M  V30 42 C -3.6957 -1.131 0.0 0 CFG=2
M  V30 43 C -1.9279 -2.6122 0.0 0
M  V30 44 C 2.3212 3.0273 0.0 0
M  V30 45 O -2.9907 1.4629 0.0 0
M  V30 46 C -2.1361 0.869 0.0 0
M  V30 47 C -3.8175 -0.1384 0.0 0 CFG=1
M  V30 48 C -3.4777 -2.9294 0.0 0
M  V30 49 C -4.554 -1.5723 0.0 0
M  V30 50 C -4.5795 -0.6631 0.0 0
M  V30 51 C -3.8423 1.9871 0.0 0
M  V30 52 O -1.3128 0.2282 0.0 0
M  V30 53 N -2.0432 1.952 0.0 0
M  V30 54 O -4.738 0.2522 0.0 0
M  V30 55 C -4.4076 -2.5616 0.0 0
M  V30 56 C -5.4265 -1.1946 0.0 0
M  V30 57 O -4.722 1.5118 0.0 0
M  V30 58 C -3.814 2.9867 0.0 0
M  V30 59 C -5.5736 2.036 0.0 0
M  V30 60 O -2.9342 3.4621 0.0 0
M  V30 61 C -4.6656 3.511 0.0 0
M  V30 62 C -6.4534 1.5606 0.0 0
M  V30 63 C -5.5454 3.0356 0.0 0
M  V30 64 O -4.6374 4.5106 0.0 0
M  V30 65 O -6.4816 0.561 0.0 0
M  V30 66 O -7.305 2.0849 0.0 0
M  V30 67 O -6.397 3.5598 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 13 8 CFG=3
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 24 16
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 29 21
M  V30 29 1 23 30
M  V30 30 1 31 24
M  V30 31 1 24 32 CFG=3
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 2 26 35
M  V30 35 1 28 36
M  V30 36 1 29 37 CFG=1
M  V30 37 1 29 38
M  V30 38 1 30 39
M  V30 39 1 40 31
M  V30 40 1 32 41 CFG=1
M  V30 41 1 42 32
M  V30 42 1 33 43
M  V30 43 1 38 44
M  V30 44 1 40 45 CFG=1
M  V30 45 1 40 46
M  V30 46 1 47 40
M  V30 47 1 41 48
M  V30 48 1 42 49
M  V30 49 1 42 50 CFG=3
M  V30 50 1 45 51
M  V30 51 2 46 52
M  V30 52 1 46 53
M  V30 53 1 47 54 CFG=1
M  V30 54 1 48 55
M  V30 55 1 50 56
M  V30 56 1 51 57
M  V30 57 1 51 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 58 61
M  V30 61 1 59 62
M  V30 62 1 59 63
M  V30 63 1 61 64
M  V30 64 2 62 65
M  V30 65 1 62 66
M  V30 66 1 63 67
M  V30 67 1 16 23
M  V30 68 2 17 18
M  V30 69 1 27 28
M  V30 70 1 29 36
M  V30 71 1 31 30 CFG=3
M  V30 72 1 34 35
M  V30 73 1 41 43
M  V30 74 1 42 47
M  V30 75 2 49 55
M  V30 76 1 61 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 13 24 29 31 32 40 42 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glIfaX@@EFrxJK@DE`dZsUav{|A`h\bbTfbbTRTTRRRRrdRrbRb^dRaTRrgTTrb|M@dQYlNXkcrDbEJiShLvOOfjhIhJjbBjjBjjjjjZjjjf`jJZQ`aa]H\cr_IrdiNh@@ !BESHV`c|ioLxxbrg]oLzQ?XHVAnw}dQZBwRdrESHUu[Wa_QTrESJQ]YG}`aYpRUxCKTTV`jocEYdrEYG}`aXMJbuEW`OFEWIUgP~Q?SHUskprE\z|_|DMEWim`aZBEhHVLaWvrwemOGxrESHU`a[|j_TUSow]EdxC`bguE_TULbkN?T{}

>  <Molecule Name>
BTM05268

>  <Molecule Name 2>
BTM05268

>  <InChI>
InChI=1S/C49H63N5O13/c1-6-45(63)21-25-22-48(44(62)65-5,37-27(13-17-53(23-25)24-45)26-11-8-9-12-30(26)51-37)29-19-28-31(20-32(29)64-4)52(3)41-47(28)15-18-54-16-10-14-46(7-2,40(47)54)42(60)49(41,43(50)61)67-39-35(57)33(55)34(56)36(66-39)38(58)59/h8-12,14,19-20,25,33-36,39-42,51,55-57,60,63H,6-7,13,15-18,21-24H2,1-5H3,(H2,50,61)(H,58,59)/t25-,33?,34?,35?,36?,39?,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1

>  <InChiKey>
YCDRRWBCLHGTEO-FSVCHSNYSA-N

>  <SMILES>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](CN(CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(OC%10OC(C(O)=O)C(C(C%10O)O)O)C(=O)N)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H63N5O13

>  <Major_Isotope_Mass>
929.442237

>  <ALogP>
-0.7307

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05268

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](C[N@@](CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Precursor_InChI>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <Precursor_InChIKey>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_Major_Isotope_Mass>
753.4101

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6351 -0.0188 0.0 0
M  V30 2 C 1.7603 -0.5826 0.0 0
M  V30 3 O 0.8046 0.0167 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0 CFG=1
M  V30 5 C 0.862 0.9898 0.0 0
M  V30 6 C 0.9128 -0.9264 0.0 0
M  V30 7 C 2.5512 -0.9264 0.0 0
M  V30 8 C 1.4732 -2.4659 0.0 0
M  V30 9 C -0.0554 -1.4169 0.0 0
M  V30 10 C 1.0691 0.1354 0.0 0
M  V30 11 N 3.5437 -0.8045 0.0 0
M  V30 12 C 2.0671 0.0751 0.0 0
M  V30 13 C 0.4657 -2.2418 0.0 0 CFG=2
M  V30 14 O -0.1092 -2.2989 0.0 0
M  V30 15 C -0.8412 -0.7291 0.0 0
M  V30 16 C 0.1809 0.6433 0.0 0
M  V30 17 C 3.7345 0.177 0.0 0
M  V30 18 C 2.8599 0.6618 0.0 0
M  V30 19 C 1.1851 -0.3436 0.0 0
M  V30 20 C 0.514 -1.3843 0.0 0
M  V30 21 C -0.5081 -2.7568 0.0 0
M  V30 22 C 0.7385 -2.9188 0.0 0
M  V30 23 C -0.7254 0.2207 0.0 0
M  V30 24 C 0.059 1.6358 0.0 0 CFG=1
M  V30 25 C 4.5917 0.6921 0.0 0
M  V30 26 C 2.8424 1.6617 0.0 0
M  V30 27 C 0.2387 0.1127 0.0 0
M  V30 28 N -0.2662 -0.672 0.0 0
M  V30 29 C -1.3272 -2.1833 0.0 0 CFG=1
M  V30 30 N -1.4074 0.952 0.0 0
M  V30 31 C -0.9225 1.8267 0.0 0 CFG=1
M  V30 32 C -0.0628 2.6284 0.0 0 CFG=1
M  V30 33 C 1.0426 1.4501 0.0 0
M  V30 34 C 4.5742 1.6919 0.0 0
M  V30 35 C 3.6996 2.1767 0.0 0
M  V30 36 C -1.2401 -1.1871 0.0 0
M  V30 37 O -2.2335 -2.6059 0.0 0
M  V30 38 C -2.1464 -1.6097 0.0 0
M  V30 39 C -2.3821 0.8256 0.0 0
M  V30 40 C -1.7378 2.2929 0.0 0 CFG=1
M  V30 41 N 0.8434 3.051 0.0 0
M  V30 42 C -0.471 3.4742 0.0 0 CFG=2
M  V30 43 C 1.5254 2.3197 0.0 0
M  V30 44 C -2.3207 -3.6021 0.0 0
M  V30 45 C -3.0527 -2.0323 0.0 0
M  V30 46 O -2.4728 2.971 0.0 0
M  V30 47 C -2.6675 1.9245 0.0 0
M  V30 48 C -1.4454 3.2492 0.0 0 CFG=1
M  V30 49 C 1.2934 3.8845 0.0 0
M  V30 50 C -0.3499 4.4317 0.0 0
M  V30 51 C -1.2129 4.1447 0.0 0
M  V30 52 O -1.5015 -4.1756 0.0 0
M  V30 53 C -3.227 -4.0247 0.0 0
M  V30 54 O -3.4513 2.5454 0.0 0
M  V30 55 N -2.8489 0.9443 0.0 0
M  V30 56 O -2.1274 3.9806 0.0 0
M  V30 57 C 0.6297 4.6325 0.0 0
M  V30 58 C -1.0032 5.1224 0.0 0
M  V30 59 C -1.5887 -5.1718 0.0 0
M  V30 60 O -4.0462 -3.4511 0.0 0
M  V30 61 C -3.3142 -5.0209 0.0 0
M  V30 62 C -0.7695 -5.7454 0.0 0
M  V30 63 C -2.495 -5.5945 0.0 0
M  V30 64 O -4.2205 -5.4435 0.0 0
M  V30 65 O 0.1367 -5.3228 0.0 0
M  V30 66 O -0.8567 -6.7416 0.0 0
M  V30 67 O -2.5822 -6.5906 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 13 8 CFG=1
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 24 16
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 29 21
M  V30 29 1 23 30
M  V30 30 1 31 24
M  V30 31 1 24 32 CFG=1
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 2 26 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 29 38 CFG=1
M  V30 38 1 30 39
M  V30 39 1 40 31
M  V30 40 1 32 41 CFG=3
M  V30 41 1 42 32
M  V30 42 1 33 43
M  V30 43 1 37 44
M  V30 44 1 38 45
M  V30 45 1 40 46 CFG=3
M  V30 46 1 40 47
M  V30 47 1 48 40
M  V30 48 1 41 49
M  V30 49 1 42 50
M  V30 50 1 42 51 CFG=1
M  V30 51 1 44 52
M  V30 52 1 44 53
M  V30 53 2 47 54
M  V30 54 1 47 55
M  V30 55 1 48 56 CFG=3
M  V30 56 1 49 57
M  V30 57 1 51 58
M  V30 58 1 52 59
M  V30 59 1 53 60
M  V30 60 1 53 61
M  V30 61 1 59 62
M  V30 62 1 59 63
M  V30 63 1 61 64
M  V30 64 2 62 65
M  V30 65 1 62 66
M  V30 66 1 63 67
M  V30 67 1 16 23
M  V30 68 2 17 18
M  V30 69 1 27 28
M  V30 70 1 29 36
M  V30 71 1 31 30 CFG=1
M  V30 72 1 34 35
M  V30 73 1 41 43
M  V30 74 1 42 48
M  V30 75 2 50 57
M  V30 76 1 61 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 13 24 29 31 32 40 42 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glIfaX@@EFrxJ[@DE`eZsUnv{|A`h\bbTfbbTRTTRRRRrdRrbRbjtbTtLRrT|rb|M@dQYlNXkcrDbEJiWjLNOOfjhIhJjbBjjBjjjjjijjjf`jJZQ`aa]H\cr_Irdi^h@@ !BXoKIxAsiXoK_x~dcmVI~DwvZpygr[ZX\_LU}q[wEgaNeOZrNkHxYCWxSoYi?_hwMUjNfGAX?mlu}qWxSoYi|feZcc\wM|^?A\^M~D{wE_bq}qWxlLrCHA?ImmVw}fovZoYj}qYNAncrfH~NNo\V}q[vZYPHlWfU|DxFzOKh|APMe@fTB

>  <Molecule Name>
BTM05269

>  <Molecule Name 2>
BTM05269

>  <InChI>
InChI=1S/C49H63N5O13/c1-6-45(67-39-35(57)33(55)34(56)36(66-39)38(58)59)21-25-22-48(44(62)65-5,37-27(13-17-53(23-25)24-45)26-11-8-9-12-30(26)51-37)29-19-28-31(20-32(29)64-4)52(3)41-47(28)15-18-54-16-10-14-46(7-2,40(47)54)42(60)49(41,63)43(50)61/h8-12,14,19-20,25,33-36,39-42,51,55-57,60,63H,6-7,13,15-18,21-24H2,1-5H3,(H2,50,61)(H,58,59)/t25-,33?,34?,35?,36?,39?,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1

>  <InChiKey>
OPGGEIYFJVABKY-FSVCHSNYSA-N

>  <SMILES>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](CN(CCC=8C=9C=CC=CC9NC68)C7)(CC)OC%10OC(C(O)=O)C(C(C%10O)O)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H63N5O13

>  <Major_Isotope_Mass>
929.442237

>  <ALogP>
-0.7307

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05269

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](C[N@@](CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Precursor_InChI>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <Precursor_InChIKey>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_Major_Isotope_Mass>
753.4101

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.4922 -4.7137 0.0 0
M  V30 2 C 5.6941 -3.6928 0.0 0
M  V30 3 O 4.7848 -3.025 0.0 0
M  V30 4 C 6.5365 -3.3285 0.0 0 CFG=1
M  V30 5 C 3.9013 -3.4369 0.0 0
M  V30 6 C 5.7015 -2.7782 0.0 0
M  V30 7 C 6.305 -4.3013 0.0 0
M  V30 8 C 7.3391 -2.732 0.0 0
M  V30 9 C 5.8008 -1.6973 0.0 0
M  V30 10 C 4.7719 -3.3147 0.0 0
M  V30 11 N 6.5574 -5.269 0.0 0
M  V30 12 C 5.1956 -4.2203 0.0 0
M  V30 13 C 6.7596 -1.878 0.0 0 CFG=2
M  V30 14 O 6.6009 -1.3223 0.0 0
M  V30 15 C 4.8719 -1.2201 0.0 0
M  V30 16 C 3.9725 -2.676 0.0 0
M  V30 17 C 5.7151 -5.808 0.0 0
M  V30 18 C 4.9422 -5.1735 0.0 0
M  V30 19 C 5.26 -3.2461 0.0 0
M  V30 20 C 5.9803 -2.2387 0.0 0
M  V30 21 C 6.8797 -0.7828 0.0 0
M  V30 22 C 7.4895 -1.8822 0.0 0
M  V30 23 C 4.0315 -1.6778 0.0 0
M  V30 24 C 3.0048 -2.9284 0.0 0 CFG=1
M  V30 25 C 5.552 -6.7946 0.0 0
M  V30 26 C 4.0062 -5.5256 0.0 0
M  V30 27 C 4.487 -2.5344 0.0 0
M  V30 28 N 5.0306 -1.7758 0.0 0
M  V30 29 C 6.0447 -0.2326 0.0 0 CFG=1
M  V30 30 N 3.1003 -1.3132 0.0 0
M  V30 31 C 2.4658 -2.0861 0.0 0 CFG=1
M  V30 32 C 2.0372 -3.1807 0.0 0 CFG=1
M  V30 33 C 3.5398 -3.7744 0.0 0
M  V30 34 C 4.6161 -7.1467 0.0 0
M  V30 35 C 3.8432 -6.5122 0.0 0
M  V30 36 C 5.1507 -0.6806 0.0 0
M  V30 37 O 5.2097 0.3175 0.0 0
M  V30 38 C 6.1037 0.7656 0.0 0
M  V30 39 C 2.8695 -0.3753 0.0 0
M  V30 40 C 1.732 -1.5 0.0 0 CFG=1
M  V30 41 N 1.9782 -4.179 0.0 0
M  V30 42 C 1.1005 -3.1128 0.0 0 CFG=2
M  V30 43 C 2.9093 -4.5436 0.0 0
M  V30 44 C 6.9977 1.2136 0.0 0
M  V30 45 O 2.582 -1.079 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0
M  V30 47 C 0.9507 -2.1241 0.0 0 CFG=1
M  V30 48 C 1.3691 -4.9044 0.0 0
M  V30 49 C 0.2549 -3.5782 0.0 0
M  V30 50 C 0.2038 -2.6701 0.0 0
M  V30 51 O 0.866 0.0 0.0 0
M  V30 52 N 2.5873 0.0148 0.0 0
M  V30 53 O 0.0195 -1.7595 0.0 0
M  V30 54 C 0.4292 -4.5629 0.0 0
M  V30 55 C -0.6278 -3.2252 0.0 0
M  V30 56 C 2.598 0.9999 0.0 0
M  V30 57 O 3.4641 1.4999 0.0 0
M  V30 58 C 1.732 1.5 0.0 0
M  V30 59 C 3.4641 2.5 0.0 0
M  V30 60 O 0.866 0.9999 0.0 0
M  V30 61 C 1.732 2.5 0.0 0
M  V30 62 C 4.3301 3.0 0.0 0
M  V30 63 C 2.598 3.0 0.0 0
M  V30 64 O 0.866 3.0 0.0 0
M  V30 65 O 5.1961 2.4999 0.0 0
M  V30 66 O 4.3301 3.9999 0.0 0
M  V30 67 O 2.598 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 13 8 CFG=3
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 24 16
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 1 20 28
M  V30 28 1 29 21
M  V30 29 1 23 30
M  V30 30 1 31 24
M  V30 31 1 24 32 CFG=3
M  V30 32 1 24 33
M  V30 33 2 25 34
M  V30 34 2 26 35
M  V30 35 1 28 36
M  V30 36 1 29 37 CFG=1
M  V30 37 1 29 38
M  V30 38 1 30 39
M  V30 39 1 40 31
M  V30 40 1 32 41 CFG=1
M  V30 41 1 42 32
M  V30 42 1 33 43
M  V30 43 1 38 44
M  V30 44 1 40 45 CFG=1
M  V30 45 1 40 46
M  V30 46 1 47 40
M  V30 47 1 41 48
M  V30 48 1 42 49
M  V30 49 1 42 50 CFG=3
M  V30 50 2 46 51
M  V30 51 1 46 52
M  V30 52 1 47 53 CFG=1
M  V30 53 1 48 54
M  V30 54 1 50 55
M  V30 55 1 52 56
M  V30 56 1 56 57
M  V30 57 1 56 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 58 61
M  V30 61 1 59 62
M  V30 62 1 59 63
M  V30 63 1 61 64
M  V30 64 2 62 65
M  V30 65 1 62 66
M  V30 66 1 63 67
M  V30 67 1 16 23
M  V30 68 2 17 18
M  V30 69 1 27 28
M  V30 70 1 29 36
M  V30 71 1 31 30 CFG=3
M  V30 72 1 34 35
M  V30 73 1 41 43
M  V30 74 1 42 47
M  V30 75 2 49 54
M  V30 76 1 61 63
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 13 24 29 31 32 40 42 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
glIfaX@@EFrxJs@DE`dZSEav{|A`h\bbTfbbTRTTRRRRrdRrbRb^dRebVubTTrb|M@dQYlNXkcrDbEJiShMVOOfjhIhJjbBjjBjjjjijjjjf`jJZQ`aa]H\cr_IrdiNh@@ !BJcJi@`@i?\y[KZd}e]I~?^vzw^djC^XBhogm~^wygovE[WsN_LziuW{}{[kw_cVuMkwf@eZw}gWm~W{}{[jbncZ}M[Uul_vALWu~?^wy_ksm~Wz|ABljCQTM{[kmnnvz{_gfO_wN{_gm~^vzEPu}snX}EPu|dQTM_\xVO^X}JPHUCQTM

>  <Molecule Name>
BTM05270

>  <Molecule Name 2>
BTM05270

>  <InChI>
InChI=1S/C49H63N5O13/c1-6-45(63)21-25-22-48(44(62)66-5,37-27(13-17-53(23-25)24-45)26-11-8-9-12-30(26)50-37)29-19-28-31(20-32(29)65-4)52(3)41-47(28)15-18-54-16-10-14-46(7-2,40(47)54)42(60)49(41,64)43(61)51-38-35(57)33(55)34(56)36(67-38)39(58)59/h8-12,14,19-20,25,33-36,38,40-42,50,55-57,60,63-64H,6-7,13,15-18,21-24H2,1-5H3,(H,51,61)(H,58,59)/t25-,33?,34?,35?,36?,38?,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1

>  <InChiKey>
NIJPVDADFXYHEV-OUNCTQPVSA-N

>  <SMILES>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](CN(CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)NC%10C(C(O)C(C(O%10)C(O)=O)O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C49H63N5O13

>  <Major_Isotope_Mass>
929.442237

>  <ALogP>
-1.0369

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05270

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](C[N@@](CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Precursor_InChI>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <Precursor_InChIKey>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_Major_Isotope_Mass>
753.4101

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.1018 3.7556 0.0 0
M  V30 2 O -2.8768 2.7813 0.0 0
M  V30 3 O -3.3267 4.73 0.0 0
M  V30 4 O -2.1274 3.9806 0.0 0
M  V30 5 O -4.0762 3.5307 0.0 0
M  V30 6 C -1.4454 3.2492 0.0 0 CFG=1
M  V30 7 C -1.7378 2.2929 0.0 0 CFG=2
M  V30 8 C -0.471 3.4742 0.0 0 CFG=2
M  V30 9 O -1.8158 1.3489 0.0 0
M  V30 10 C -2.6675 1.9245 0.0 0
M  V30 11 C -0.9225 1.8267 0.0 0 CFG=2
M  V30 12 C -0.3499 4.4317 0.0 0
M  V30 13 C -0.0628 2.6284 0.0 0 CFG=1
M  V30 14 C -1.2129 4.1447 0.0 0
M  V30 15 O -2.8489 0.9443 0.0 0
M  V30 16 N -3.4513 2.5454 0.0 0
M  V30 17 N -1.4074 0.952 0.0 0
M  V30 18 C 0.059 1.6358 0.0 0 CFG=1
M  V30 19 C 0.6297 4.6325 0.0 0
M  V30 20 N 0.8434 3.051 0.0 0
M  V30 21 C -1.0032 5.1224 0.0 0
M  V30 22 C -0.7254 0.2207 0.0 0
M  V30 23 C -2.3821 0.8256 0.0 0
M  V30 24 C 0.1809 0.6433 0.0 0
M  V30 25 C 1.0426 1.4501 0.0 0
M  V30 26 C 1.2934 3.8845 0.0 0
M  V30 27 C 1.5254 2.3197 0.0 0
M  V30 28 C -0.8412 -0.7291 0.0 0
M  V30 29 C 1.0691 0.1354 0.0 0
M  V30 30 C -0.0554 -1.4169 0.0 0
M  V30 31 C 0.9128 -0.9264 0.0 0
M  V30 32 O -0.1092 -2.2989 0.0 0
M  V30 33 C 1.732 -1.5 0.0 0 CFG=1
M  V30 34 C 0.7385 -2.9188 0.0 0
M  V30 35 C 2.5512 -0.9264 0.0 0
M  V30 36 C 1.7603 -0.5826 0.0 0
M  V30 37 C 1.4732 -2.4659 0.0 0
M  V30 38 N 3.5437 -0.8045 0.0 0
M  V30 39 C 2.0671 0.0751 0.0 0
M  V30 40 O 2.6351 -0.0188 0.0 0
M  V30 41 O 0.8046 0.0167 0.0 0
M  V30 42 C 0.4657 -2.2418 0.0 0 CFG=2
M  V30 43 C 3.7345 0.177 0.0 0
M  V30 44 C 2.8599 0.6618 0.0 0
M  V30 45 C 1.1851 -0.3436 0.0 0
M  V30 46 C 0.862 0.9898 0.0 0
M  V30 47 C 0.514 -1.3843 0.0 0
M  V30 48 C -0.5081 -2.7568 0.0 0
M  V30 49 C 4.5917 0.6921 0.0 0
M  V30 50 C 2.8424 1.6617 0.0 0
M  V30 51 C 0.2387 0.1127 0.0 0
M  V30 52 N -0.2662 -0.672 0.0 0
M  V30 53 C -1.3272 -2.1833 0.0 0 CFG=1
M  V30 54 C 4.5742 1.6919 0.0 0
M  V30 55 C 3.6996 2.1767 0.0 0
M  V30 56 C -1.2401 -1.1871 0.0 0
M  V30 57 O -2.1464 -1.6097 0.0 0
M  V30 58 C -2.2335 -2.6059 0.0 0
M  V30 59 C -2.3207 -3.6021 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 11 7
M  V30 11 1 8 12
M  V30 12 1 13 8
M  V30 13 1 8 14 CFG=1
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17 CFG=1
M  V30 17 1 18 11 CFG=3
M  V30 18 2 12 19
M  V30 19 1 13 20 CFG=3
M  V30 20 1 14 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 33 31 CFG=3
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 2 35 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 42 37 CFG=1
M  V30 42 1 38 43
M  V30 43 1 39 44
M  V30 44 1 39 45
M  V30 45 1 41 46
M  V30 46 1 42 47
M  V30 47 1 42 48
M  V30 48 1 43 49
M  V30 49 1 44 50
M  V30 50 1 45 51
M  V30 51 1 47 52
M  V30 52 1 53 48
M  V30 53 2 49 54
M  V30 54 2 50 55
M  V30 55 1 52 56
M  V30 56 1 53 57 CFG=3
M  V30 57 1 53 58
M  V30 58 1 58 59
M  V30 59 1 13 18
M  V30 60 1 20 26
M  V30 61 2 22 24
M  V30 62 1 25 27
M  V30 63 1 30 31
M  V30 64 2 43 44
M  V30 65 1 51 52
M  V30 66 1 53 56
M  V30 67 1 54 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 7 8 11 13 18 33 42 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmvF`h`@O@SIRsPDF@`H\_NPh\@BLddNbdTfbbRLTRvjRRdtTRTrbRrRrcLQLdritFKKcqUjSYbwZlvVjjjfijjh@jjejjhJ`jjHJIEBLEpRaFID`JRdV`@ !BESHjLjKy{_eLrjKy_mpjCQTMhkkmnjJz{_gfOPONhoe~wG{\_msmnjJz_hOP_jJzhkkP_jKyhkjbnjKyhodDDgzCjSu?EiWRw^djCQTMj_sf?IzCaVt|s`ONOLziuSVuMkwf?E[w}gTvoSVu][FC`SG}^Fl

>  <Molecule Name>
BTM05271

>  <Molecule Name 2>
BTM05271

>  <InChI>
InChI=1S/C43H55N5O10S/c1-6-39(51)21-25-22-42(38(50)57-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)56-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(58-59(53,54)55)43(35,52)37(44)49/h8-12,14,19-20,25,34-36,45,51-52H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,49)(H,53,54,55)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <InChiKey>
GAJBVIAYGNLALJ-KOTLKJBCSA-N

>  <SMILES>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](CN(CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)OS(O)(=O)=O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H55N5O10S

>  <Major_Isotope_Mass>
833.366964

>  <ALogP>
0.8652

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05271

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_SMILE>
[C@@]12([C@H]([C@]([C@H]3[C@@]4([C@H]1N(CC=C2)CC4)C=5C=C(C(=CC5N3C)OC)[C@]6(C[C@H]7C[C@](C[N@@](CCC=8C=9C=CC=CC9NC68)C7)(CC)O)C(=O)OC)(O)C(=O)N)O)CC

>  <Precursor_InChI>
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1

>  <Precursor_InChIKey>
HHJUWIANJFBDHT-KOTLKJBCSA-N

>  <Precursor_Major_Isotope_Mass>
753.4101

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.778 -0.0581 0.0 0
M  V30 2 C 6.3108 0.2536 0.0 0
M  V30 3 O 5.7007 1.624 0.0 0
M  V30 4 C 5.1961 -0.7499 0.0 0 CFG=2
M  V30 5 C 4.2089 1.4672 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0 CFG=1
M  V30 7 C 3.8971 0.0 0.0 0 CFG=2
M  V30 8 C 3.8971 -3.0 0.0 0
M  V30 9 C 6.4951 -2.9999 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=2
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 C 3.8971 -4.4999 0.0 0
M  V30 13 C 6.4951 -4.4999 0.0 0
M  V30 14 C 7.7942 -2.2499 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 1.299 -2.9999 0.0 0
M  V30 17 C 2.598 -5.25 0.0 0
M  V30 18 C 7.7942 -5.2499 0.0 0
M  V30 19 C 9.0932 -2.9999 0.0 0
M  V30 20 C 1.299 1.4999 0.0 0
M  V30 21 C 1.299 -4.5 0.0 0
M  V30 22 O 2.2862 -6.7172 0.0 0
M  V30 23 O 7.7942 -6.7499 0.0 0
M  V30 24 C 9.0932 -4.4999 0.0 0
M  V30 25 O 10.3923 -2.2499 0.0 0
M  V30 26 O 2.598 2.2499 0.0 0
M  V30 27 C 0.0 2.25 0.0 0
M  V30 28 O 0.1843 -5.5036 0.0 0
M  V30 29 C 0.7944 -6.874 0.0 0
M  V30 30 C 9.0932 -7.4999 0.0 0
M  V30 31 O 10.3923 -5.2499 0.0 0
M  V30 32 C 10.3923 -0.7499 0.0 0
M  V30 33 C 2.598 3.75 0.0 0
M  V30 34 O -1.299 1.5 0.0 0
M  V30 35 C 0.0 3.75 0.0 0
M  V30 36 C 11.6913 -4.5 0.0 0
M  V30 37 C 3.8971 4.4999 0.0 0
M  V30 38 C 1.299 4.5 0.0 0
M  V30 39 O -1.299 4.5 0.0 0
M  V30 40 O 5.1961 3.7499 0.0 0
M  V30 41 O 3.8971 6.0 0.0 0
M  V30 42 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 6 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 7
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15 CFG=3
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 35 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 7 5 CFG=1
M  V30 43 1 10 11
M  V30 44 1 17 21
M  V30 45 1 19 24
M  V30 46 1 28 29
M  V30 47 1 35 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 4 6 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee_PG@@@DGJfaimghV^QY\bbTtRbbRRRRbTRRRTnftQCDb`QRWVqrMKUUPA@DTUUUUUMTEDXJbLJQ@@ !BuEm@cad_t`}WoTb}_e}W?Gy_RKuWoWz@U{uHoWy__e}W?E_|ROqWoUnK_dAWoU^}_`CHOQd_t`}W@e_|U?sH@ky_bOq~PGy@rCuHOU\BrOsH?@

>  <Molecule Name>
BTM05272

>  <Molecule Name 2>
BTM05272

>  <InChI>
InChI=1S/C28H30O14/c1-35-16-4-10(5-17(36-2)24(16)37-3)18-11-6-14-15(40-9-39-14)7-12(11)23(13-8-38-27(34)19(13)18)41-28-22(31)20(29)21(30)25(42-28)26(32)33/h4-7,13,18-23,25,28-31H,8-9H2,1-3H3,(H,32,33)/t13-,18+,19-,20?,21?,22?,23-,25?,28?/m0/s1

>  <InChiKey>
IPLZCGGYMBXCIW-OTHIJXQESA-N

>  <SMILES>
COC1=C(OC)C(=CC(=C1)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC4OC(C(O)=O)C(C(C4O)O)O)C5=CC6=C(OCO6)C=C25)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H30O14

>  <Major_Isotope_Mass>
590.163556

>  <ALogP>
0.6065

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05272

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YJGVMLPVUAXIQN-XVVDYKMHSA-N

>  <Precursor_SMILE>
COC1=C(OC)C(=CC(=C1)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)C4=CC5=C(OCO5)C=C24)OC

>  <Precursor_InChI>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

>  <Precursor_InChIKey>
YJGVMLPVUAXIQN-XVVDYKMHSA-N

>  <Precursor_Major_Isotope_Mass>
414.1314

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0 CFG=2
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 0.9999 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 12 C 0.7431 -2.1691 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 15 C -1.732 1.5 0.0 0
M  V30 16 C -0.6581 -2.9781 0.0 0
M  V30 17 O 0.3364 -3.0826 0.0 0
M  V30 18 C -2.598 1.0 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 O -1.9399 2.4781 0.0 0
M  V30 21 O -1.3272 -3.7212 0.0 0
M  V30 22 O -3.3412 1.6691 0.0 0
M  V30 23 C -3.4641 -1.4999 0.0 0
M  V30 24 C -2.598 -2.9999 0.0 0
M  V30 25 C -2.9344 2.5826 0.0 0
M  V30 26 C -4.3301 -1.9999 0.0 0
M  V30 27 C -3.4641 -3.4999 0.0 0
M  V30 28 O -5.1961 -1.4999 0.0 0
M  V30 29 C -4.3301 -2.9999 0.0 0
M  V30 30 O -3.4641 -4.4999 0.0 0
M  V30 31 C -6.0621 -1.9999 0.0 0
M  V30 32 O -5.1961 -3.4999 0.0 0
M  V30 33 C -2.598 -5.0 0.0 0
M  V30 34 C -5.1961 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 8 12 CFG=1
M  V30 12 1 9 13
M  V30 13 1 14 9
M  V30 14 2 10 15
M  V30 15 1 11 16 CFG=3
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 14 19 CFG=3
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 11 14
M  V30 35 1 15 18
M  V30 36 1 16 17
M  V30 37 1 22 25
M  V30 38 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 8 11 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPMH@HDLB@lbjmko`@cIIChhhhdddlhbmDdliXyExETLl\mUAQEELDDUUEAEDxRdlP@ !BeR}_Egx@bKwW@gx@u{wW@h`BupHYgwx@u{u~@MmKw}FH@m\BaER_Ib[@uwu~@DwPupKW@m^}_`A~@M\BupKW@m^}

>  <Molecule Name>
BTM05273

>  <Molecule Name 2>
BTM05273

>  <InChI>
InChI=1S/C22H22O11S/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(32-9-31-14)7-12(11)20(33-34(24,25)26)13-8-30-22(23)19(13)18/h4-7,13,18-20H,8-9H2,1-3H3,(H,24,25,26)/t13-,18+,19-,20-/m0/s1

>  <InChiKey>
BDCJWBDUPJYYAH-XVVDYKMHSA-N

>  <SMILES>
COC1=C(OC)C(=CC(=C1)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OS(O)(=O)=O)C4=CC5=C(OCO5)C=C24)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O11S

>  <Major_Isotope_Mass>
494.088283

>  <ALogP>
2.2024

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05273

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YJGVMLPVUAXIQN-XVVDYKMHSA-N

>  <Precursor_SMILE>
COC1=C(OC)C(=CC(=C1)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)C4=CC5=C(OCO5)C=C24)OC

>  <Precursor_InChI>
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1

>  <Precursor_InChIKey>
YJGVMLPVUAXIQN-XVVDYKMHSA-N

>  <Precursor_Major_Isotope_Mass>
414.1314

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.6187 -3.7798 0.0 0
M  V30 2 C 3.9281 -3.0238 0.0 0
M  V30 3 C 3.9281 -1.5119 0.0 0
M  V30 4 C 5.2375 -3.7798 0.0 0
M  V30 5 C 5.2375 -0.7559 0.0 0
M  V30 6 C 2.6187 -0.7559 0.0 0
M  V30 7 C 6.5469 -3.0238 0.0 0
M  V30 8 C 6.5469 -1.5119 0.0 0
M  V30 9 O 3.9281 0.0 0.0 0
M  V30 10 C 2.6187 -2.2679 0.0 0
M  V30 11 C 1.3093 0.0 0.0 0
M  V30 12 F 7.8562 -3.7798 0.0 0
M  V30 13 C 3.9281 1.5119 0.0 0
M  V30 14 N 1.3093 -3.0238 0.0 0
M  V30 15 N 0.0 -0.7559 0.0 0
M  V30 16 O 5.2375 2.2679 0.0 0
M  V30 17 C 2.6187 2.2679 0.0 0
M  V30 18 N 0.0011 -2.5352 0.0 0
M  V30 19 C 1.1513 -4.5275 0.0 0
M  V30 20 N -1.3812 -0.141 0.0 0
M  V30 21 C -0.3039 -2.0069 0.0 0
M  V30 22 C 5.2375 3.7798 0.0 0
M  V30 23 O 1.3093 1.5119 0.0 0
M  V30 24 C 2.6187 3.7798 0.0 0
M  V30 25 C -1.0835 -3.5325 0.0 0
M  V30 26 N -0.3275 -4.8418 0.0 0
M  V30 27 C -2.3929 -1.2646 0.0 0
M  V30 28 N -1.6369 -2.5739 0.0 0
M  V30 29 C 6.5469 4.5358 0.0 0
M  V30 30 C 3.9281 4.5358 0.0 0
M  V30 31 O 1.3093 4.5358 0.0 0
M  V30 32 O 7.8562 3.7798 0.0 0
M  V30 33 O 6.5469 6.0477 0.0 0
M  V30 34 O 3.9281 6.0477 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 2 18 25
M  V30 25 2 19 26
M  V30 26 2 20 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 22 30
M  V30 30 1 24 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 7 8
M  V30 35 1 24 30
M  V30 36 1 25 26
M  V30 37 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZVND@KGHlimaOFgo`XPICRPrJJIJQYKQQQJIIJYqL\]WCSK[PDEUUUUTjuMEP@@ !BqKjv~Br}qKhS@lRzKKtXHKtl~YlloP@inlR{|Si[?Jpm]HQFeZoCwOcq~\RxBTILwga{CllunilBkOrloQOx|_`I

>  <Molecule Name>
BTM05274

>  <Molecule Name 2>
BTM05274

>  <InChI>
InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)

>  <InChiKey>
GJQIGLSHRFZUJD-UHFFFAOYSA-N

>  <SMILES>
N=1C=NN(C1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H20F2N6O7

>  <Major_Isotope_Mass>
482.136153

>  <ALogP>
-0.8943

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05274

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

>  <Precursor_SMILE>
N=1C=NN(C1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O

>  <Precursor_InChI>
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

>  <Precursor_InChIKey>
RFHAOTPXVQNOHP-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
306.104

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0 CHG=1
M  V30 16 N -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0 CHG=-1
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 N -6.0621 0.0 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 N -4.3301 -2.9999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -3.4641 -3.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -3.4641 -4.4999 0.0 0
M  V30 27 C -4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 19 21
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwipBIN}fhDDyjpWRGlbfbTTrVfbtQbRDiIYkZjjj``bjjH@@ !Bu{wW?Gx?bGwWoWx?upI~Oxb}u{wWoX`B_c}~@Hb}upJH?Hc|_`BHoXb}_c~H?Hb}bKvH?@

>  <Molecule Name>
BTM05275

>  <Molecule Name 2>
BTM05275

>  <InChI>
InChI=1S/C15H23N5O7/c16-7-6-8(19-4-2-1-3-5-19)17-15(20(7)26)18-13-11(23)9(21)10(22)12(27-13)14(24)25/h6,9-13,21-23H,1-5,16H2,(H,17,18)(H,24,25)

>  <InChiKey>
IAFMNOYKBUFCNF-UHFFFAOYSA-N

>  <SMILES>
[N+]1(=C(N=C(C=C1N)N2CCCCC2)NC3OC(C(O)C(O)C3O)C(O)=O)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23N5O7

>  <Major_Isotope_Mass>
385.159748

>  <ALogP>
-2.4533

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05275

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]1(=C(N=C(C=C1N)N2CCCCC2)N)[O-]

>  <Precursor_InChI>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

>  <Precursor_InChIKey>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.1276

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -4.3301 0.0 0.0 0 CHG=1
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3301 1.0 0.0 0 CHG=-1
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 N -5.1961 -1.4999 0.0 0
M  V30 21 N -6.0621 0.0 0.0 0
M  V30 22 N -4.3301 -2.9999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -3.4641 -3.4999 0.0 0
M  V30 25 C -5.1961 -4.4999 0.0 0
M  V30 26 C -3.4641 -4.4999 0.0 0
M  V30 27 C -4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 19 20
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwipBINrVhDDyjpWRGlbfbTTrVfbtQbRDiNYkZjjj``JjjH@@ !Bu{wW?Gx?bGwWoWx?u?q~Oxb}u{wWoX`B_c}~@Hb}u?rH?Hc|bKu~@Hb}bOq~Oxb}bKu~Op

>  <Molecule Name>
BTM05276

>  <Molecule Name 2>
BTM05276

>  <InChI>
InChI=1S/C15H23N5O7/c16-15-18-7(19-4-2-1-3-5-19)6-8(20(15)26)17-13-11(23)9(21)10(22)12(27-13)14(24)25/h6,9-13,17,21-23H,1-5H2,(H2,16,18)(H,24,25)

>  <InChiKey>
VSMOWIUALYMRJP-UHFFFAOYSA-N

>  <SMILES>
[N+]1(=C(N=C(C=C1NC2OC(C(O)C(O)C2O)C(O)=O)N3CCCCC3)N)[O-]

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23N5O7

>  <Major_Isotope_Mass>
385.159748

>  <ALogP>
-2.4533

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05276

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]1(=C(N=C(C=C1N)N2CCCCC2)N)[O-]

>  <Precursor_InChI>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

>  <Precursor_InChIKey>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.1276

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 N -3.4641 -0.4999 0.0 0 CHG=1
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 N -5.1961 -0.4999 0.0 0
M  V30 18 N -4.3301 1.0 0.0 0
M  V30 19 N -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 N -6.0621 -1.9999 0.0 0
M  V30 23 C -6.9282 -1.4999 0.0 0
M  V30 24 C -6.0621 -2.9999 0.0 0
M  V30 25 C -7.7942 -1.9999 0.0 0
M  V30 26 C -6.9282 -3.4999 0.0 0
M  V30 27 C -7.7942 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 9 11
M  V30 28 1 20 21
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmwipDCAbfhDDyKUcSdTtRbfRttTUTRPeYKM[UUUTAPUUQ@@@ !BUpJWoWy@rOrW@gx@e{w~`Dc|epIW@db}?dAH?G{_RKu~PE^}RKu~wtb}ROq~wtb}RKu~wp

>  <Molecule Name>
BTM05277

>  <Molecule Name 2>
BTM05277

>  <InChI>
InChI=1S/C15H23N5O7/c16-7-6-8(19-4-2-1-3-5-19)18-15(17)20(7)27-14-11(23)9(21)10(22)12(26-14)13(24)25/h6,9-12,14,21-23H,1-5H2,(H4,16,17,18,24,25)/p+1

>  <InChiKey>
LROBBFGRUDJFDG-UHFFFAOYSA-O

>  <SMILES>
[N+]1(=C(N=C(C=C1N)N2CCCCC2)N)OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H24N5O7

>  <Major_Isotope_Mass>
386.167573

>  <ALogP>
-3.9259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05277

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of N-oxide

>  <Reaction>
BTMR0184

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_SMILE>
[N+]1(=C(N=C(C=C1N)N2CCCCC2)N)[O-]

>  <Precursor_InChI>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

>  <Precursor_InChIKey>
ZFMITUMMTDLWHR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
209.1276

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 N 1.732 1.5 0.0 0 CHG=1
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 1.232 0.6339 0.0 0
M  V30 20 C 0.866 2.0 0.0 0
M  V30 21 C 2.232 2.366 0.0 0
M  V30 22 O 2.598 -2.0 0.0 0
M  V30 23 O 0.866 -2.0 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}aHB@`PSdmVjtLmyInV[WmZXRfjjjjjjZ`Z@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dAH@gy_rKwHoT`B}Kmsnwy_R@H

>  <Molecule Name>
BTM05278

>  <Molecule Name 2>
BTM05278

>  <InChI>
InChI=1S/C13H23NO9/c1-14(2,3)5-6(4-7(15)16)22-13-10(19)8(17)9(18)11(23-13)12(20)21/h6,8-11,13,17-19H,4-5H2,1-3H3,(H-,15,16,20,21)/t6-,8?,9?,10?,11?,13?/m1/s1

>  <InChiKey>
FQZKYNVGXSJNHD-GZDZRACQSA-N

>  <SMILES>
C(C[C@H](C[N+](C)(C)C)OC1OC(C(O)=O)C(C(C1O)O)O)([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23NO9

>  <Major_Isotope_Mass>
337.137281

>  <ALogP>
-4.1636

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05278

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

>  <Precursor_SMILE>
C(C[C@H](C[N+](C)(C)C)O)([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

>  <Precursor_InChIKey>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

>  <Precursor_Major_Isotope_Mass>
161.1051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.25 0.0 0
M  V30 2 O 6.6961 -2.25 0.0 0
M  V30 3 O 3.6961 -2.25 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 5.1961 -3.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=1
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 N 5.1961 2.25 0.0 0 CHG=1
M  V30 10 C 1.299 0.0 0.0 0
M  V30 11 C 5.9461 0.9509 0.0 0
M  V30 12 C 6.4951 3.0 0.0 0
M  V30 13 C 4.4461 3.549 0.0 0
M  V30 14 O 1.299 1.5 0.0 0
M  V30 15 O 0.0 -0.75 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
do^FaAaLJw@HFW{IIChdiEEjjjfbh@ !BWrfUDH`B_c}~@H`BupJH_]]}b@Jt^?M{_c?W@`

>  <Molecule Name>
BTM05279

>  <Molecule Name 2>
BTM05279

>  <InChI>
InChI=1S/C7H15NO6S/c1-8(2,3)5-6(4-7(9)10)14-15(11,12)13/h6H,4-5H2,1-3H3,(H-,9,10,11,12,13)/t6-/m1/s1

>  <InChiKey>
HTLKVLPYYQCQCA-ZCFIWIBFSA-N

>  <SMILES>
C(C[C@H](C[N+](C)(C)C)OS(O)(=O)=O)([O-])=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H15NO6S

>  <Major_Isotope_Mass>
241.062008

>  <ALogP>
-2.5677

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05279

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

>  <Precursor_SMILE>
C(C[C@H](C[N+](C)(C)C)O)([O-])=O

>  <Precursor_InChI>
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1

>  <Precursor_InChIKey>
PHIQHXFUZVPYII-ZCFIWIBFSA-N

>  <Precursor_Major_Isotope_Mass>
161.1051

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 3.4641 -1.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 5.1961 -1.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 1.4999 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 5.1961 2.4999 0.0 0
M  V30 17 C 3.4641 2.5 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 6.9282 -1.5 0.0 0
M  V30 20 C 4.3301 2.9999 0.0 0
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 15 19
M  V30 32 1 17 20
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohXAH@CHMBnmckg`@cIIheEEDdlmhUELhgD`laefj`A`BBjjf``@@ !B_`BHo]^}b@I~O}\BbGu~@M^}bKu~@M^}bOrH@gx?_c?W@gx@bKu~@M^}u?q~O}_|_`CWo]^}bOsW?M\B

>  <Molecule Name>
BTM05280

>  <Molecule Name 2>
BTM05280

>  <InChI>
InChI=1S/C21H23NO8S/c23-14(22-20-17(26)15(24)16(25)18(30-20)21(27)28)11-31(29)19(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15-20,24-26H,11H2,(H,22,23)(H,27,28)

>  <InChiKey>
XFLKNOQDNIFUGG-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(S(=O)CC(NC2C(C(O)C(C(O2)C(O)=O)O)O)=O)C3=CC=CC=C3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23NO8S

>  <Major_Isotope_Mass>
449.114438

>  <ALogP>
-0.0107

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05280

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YFGHCGITMMYXAQ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(S(=O)CC(N)=O)C2=CC=CC=C2)=C1

>  <Precursor_InChI>
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

>  <Precursor_InChIKey>
YFGHCGITMMYXAQ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
273.0823

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0 VAL=4
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 N 2.598 2.25 0.0 0
M  V30 11 C 0.0 2.25 0.0 0
M  V30 12 O -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0
M  V30 16 C 2.598 3.75 0.0 0
M  V30 17 O -1.299 1.5 0.0 0
M  V30 18 C 0.0 3.75 0.0 0
M  V30 19 C -2.598 -0.75 0.0 0
M  V30 20 O 1.299 -3.0 0.0 0
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 C 6.4951 1.5 0.0 0
M  V30 23 N 1.299 4.5 0.0 0
M  V30 24 C -2.598 2.25 0.0 0
M  V30 25 O -1.299 4.5 0.0 0
M  V30 26 C -3.8971 0.0 0.0 0
M  V30 27 C -2.598 -2.25 0.0 0
M  V30 28 O -1.299 -4.5 0.0 0
M  V30 29 N 7.7942 2.25 0.0 0
M  V30 30 C -2.598 3.75 0.0 0
M  V30 31 O -3.8971 1.5 0.0 0
M  V30 32 O -5.1961 -0.75 0.0 0
M  V30 33 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 2 16 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 1 15 22
M  V30 34 1 18 23
M  V30 35 1 21 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\REH@LIFchDM@lamgo`P@cIICEEEDdheEdeLbhgJhfbeej`B`HjBjjZB@@@ !BeR}_Egx@bKwW@h`Bb@I~Owx@uwvHoWx@bKvHo]\B_c?W@h`Bu?rH@gx?uwwWo]^}bKu~@Gx@bKwW@gx?bOrH@`

>  <Molecule Name>
BTM05281

>  <Molecule Name 2>
BTM05281

>  <InChI>
InChI=1S/C18H23N4O10S/c1-30-14-15(20-7-21-16(14)31-2)22(33(28,29)9-5-3-8(19)4-6-9)17-12(25)10(23)11(24)13(32-17)18(26)27/h3-7,10-13,17,22-25H,19H2,1-2H3,(H,26,27)

>  <InChiKey>
GIYFSILQPMYJBM-UHFFFAOYSA-N

>  <SMILES>
C1=C(N)C=CC(S(=O)(=O)[NH](C2=C(OC)C(OC)=NC=N2)C3OC(C(O)C(O)C3O)C(O)=O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23N4O10S

>  <Major_Isotope_Mass>
487.113489

>  <ALogP>
-1.1371

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05281

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=C(OC)C(OC)=NC=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N 0.0 -2.25 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 N -2.598 -2.25 0.0 0
M  V30 18 C 0.0 2.25 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 N 7.7942 2.25 0.0 0
M  V30 21 C -3.8971 1.5 0.0 0
M  V30 22 C 7.7942 3.75 0.0 0
M  V30 23 O 9.0932 4.5 0.0 0
M  V30 24 C 6.4951 4.5 0.0 0
M  V30 25 C 9.0932 6.0 0.0 0
M  V30 26 O 5.1961 3.75 0.0 0
M  V30 27 C 6.4951 6.0 0.0 0
M  V30 28 C 10.3923 6.75 0.0 0
M  V30 29 C 7.7942 6.75 0.0 0
M  V30 30 O 5.1961 6.75 0.0 0
M  V30 31 O 11.6913 6.0 0.0 0
M  V30 32 O 10.3923 8.25 0.0 0
M  V30 33 O 7.7942 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 12 16
M  V30 34 1 15 17
M  V30 35 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\REH@LA@lhDKDfikgo`P@cIIBhhdeEddUheELhmOG@ecej@@HBjjjjZB@@@ !B|wbt^Hb}u{vH?Gx?u?q~@Ha}uwwW_Xc|_c~H?M_|bGvHoXb}u{vH@m_|_`CWo]_|_c?W?Gx@u{wWoXc|u?sW?@

>  <Molecule Name>
BTM05282

>  <Molecule Name 2>
BTM05282

>  <InChI>
InChI=1S/C18H22N4O10S/c1-30-14-15(19-7-20-17(14)31-2)22-33(28,29)9-5-3-8(4-6-9)21-16-12(25)10(23)11(24)13(32-16)18(26)27/h3-7,10-13,16,21,23-25H,1-2H3,(H,26,27)(H,19,20,22)

>  <InChiKey>
WFOFQXZONYIRKY-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=CC(S(=O)(=O)NC3=C(OC)C(OC)=NC=N3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N4O10S

>  <Major_Isotope_Mass>
486.105664

>  <ALogP>
-0.6841

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05282

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=C(OC)C(OC)=NC=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 N 0.0 -2.25 0.0 0
M  V30 10 C -1.299 0.0 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C -1.299 -3.0 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C 6.4952 1.5 0.0 0
M  V30 17 N -2.598 -2.25 0.0 0
M  V30 18 C 0.0 2.25 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 N 7.7942 2.25 0.0 0
M  V30 21 C -3.8971 1.5 0.0 0
M  V30 22 C 9.0932 1.5 0.0 0
M  V30 23 O 9.0932 0.0 0.0 0
M  V30 24 C 10.3923 2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 12 16
M  V30 25 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasIR@LBCfBKIZ@HrRPjJIIQYIEZZ|xJu@@DAUS@@@ !BmGos^}\Bb@KWoWx@bKu~O}_|bOrH?M^}_`CWoXb}u?sW@m\Bb@KWoXb}_c~H?@

>  <Molecule Name>
BTM05283

>  <Molecule Name 2>
BTM05283

>  <InChI>
InChI=1S/C14H16N4O5S/c1-9(19)17-10-4-6-11(7-5-10)24(20,21)18-13-12(22-2)14(23-3)16-8-15-13/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

>  <InChiKey>
PBSUUNCQTRDFCM-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC(=O)C)C=CC(S(=O)(=O)NC2=C(OC)C(OC)=NC=N2)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H16N4O5S

>  <Major_Isotope_Mass>
352.084141

>  <ALogP>
0.7844

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05283

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=CC(S(=O)(=O)NC2=C(OC)C(OC)=NC=N2)=C1

>  <Precursor_InChI>
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)

>  <Precursor_InChIKey>
PJSFRIWCGOHTNF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
310.0735

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 2.9999 0.0 0
M  V30 2 C 5.1961 2.4999 0.0 0
M  V30 3 O 4.3301 3.0 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 O 6.9282 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 O 5.1961 -1.5 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 N 1.732 1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 0.866 1.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.866 3.0 0.0 0
M  V30 25 C 0.0 1.5 0.0 0
M  V30 26 O 0.866 -1.9999 0.0 0
M  V30 27 C -0.866 -2.0 0.0 0
M  V30 28 C -1.732 -0.5 0.0 0
M  V30 29 N 0.0 2.5 0.0 0
M  V30 30 C 0.866 -2.9999 0.0 0
M  V30 31 C -1.732 -1.5 0.0 0
M  V30 32 C -0.866 3.0 0.0 0
M  V30 33 C -1.732 2.5 0.0 0
M  V30 34 O -1.732 1.5 0.0 0
M  V30 35 N -2.598 3.0 0.0 0
M  V30 36 C -3.4641 2.5 0.0 0
M  V30 37 C -4.3301 3.0 0.0 0
M  V30 38 C -3.4641 1.5 0.0 0
M  V30 39 C -5.1961 2.5 0.0 0
M  V30 40 C -4.3301 4.0 0.0 0
M  V30 41 C -4.3301 1.0 0.0 0
M  V30 42 C -2.598 1.0 0.0 0
M  V30 43 C -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 9 11
M  V30 44 1 25 29
M  V30 45 1 28 31
M  V30 46 1 41 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
emW\E@@HcdPDBNIMK@ih\bfbTTrVfRTTRTRrqTrbbbDTFNv^EUZjjjjjhJ`hihBHh@@@ !B_`CW@hc|bKu~`OC|u?rH_Ha}_hC~@Gx?bOq{|xa}K|jH@gos_`BH_QY_K|jH@h`BDEU{\wmsbGtVWr}Jb@JH_Wx?b@JH_Wx?b@JHo]]}bKu~@H`B

>  <Molecule Name>
BTM05284

>  <Molecule Name 2>
BTM05284

>  <InChI>
InChI=1S/C30H41N3O10/c1-18-7-6-8-19(2)24(18)31-23(34)16-33-13-11-32(12-14-33)15-20(17-41-22-10-5-4-9-21(22)40-3)42-30-27(37)25(35)26(36)28(43-30)29(38)39/h4-10,20,25-28,30,35-37H,11-17H2,1-3H3,(H,31,34)(H,38,39)

>  <InChiKey>
NSPLWSOQWBPAMK-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C)C(NC(=O)CN2CCN(CC2)CC(OC3OC(C(O)=O)C(C(C3O)O)O)COC4=C(C=CC=C4)OC)=C(C)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H41N3O10

>  <Major_Isotope_Mass>
603.279195

>  <ALogP>
1.705

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05284

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XKLMZUWKNUAPSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C)C(NC(=O)CN2CCN(CC2)CC(O)COC3=C(C=CC=C3)OC)=C(C)C1

>  <Precursor_InChI>
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)

>  <Precursor_InChIKey>
XKLMZUWKNUAPSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
427.2471

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 N 1.732 1.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 1.732 2.5 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.866 3.0 0.0 0
M  V30 17 C 0.0 1.5 0.0 0
M  V30 18 O 0.866 -1.9999 0.0 0
M  V30 19 C -0.866 -2.0 0.0 0
M  V30 20 C -1.732 -0.5 0.0 0
M  V30 21 N 0.0 2.5 0.0 0
M  V30 22 C 0.866 -2.9999 0.0 0
M  V30 23 C -1.732 -1.5 0.0 0
M  V30 24 C -0.866 3.0 0.0 0
M  V30 25 C -1.732 2.5 0.0 0
M  V30 26 O -1.732 1.5 0.0 0
M  V30 27 N -2.598 3.0 0.0 0
M  V30 28 C -3.4641 2.5 0.0 0
M  V30 29 C -4.3301 3.0 0.0 0
M  V30 30 C -3.4641 1.5 0.0 0
M  V30 31 C -5.1961 2.5 0.0 0
M  V30 32 C -4.3301 4.0 0.0 0
M  V30 33 C -4.3301 1.0 0.0 0
M  V30 34 C -2.598 1.0 0.0 0
M  V30 35 C -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 17 21
M  V30 36 1 20 23
M  V30 37 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elZ\NH@IBehDLBAHi`@cIIChdeEDeDllULhhh`blf`TUjjj`jBbf`HbBBb`@ !B|wbt^M^}bKu~Oxb}u{vH?M_|bKu~@M^}_c}H?M\Bu?sW_Xb}bKwWoWx?bOsW@m^}_c?W?M^}_c?W?M^}bGwWoWx@u?p

>  <Molecule Name>
BTM05285

>  <Molecule Name 2>
BTM05285

>  <InChI>
InChI=1S/C24H33N3O7S/c1-18-7-6-8-19(2)24(18)25-23(28)16-27-13-11-26(12-14-27)15-20(34-35(29,30)31)17-33-22-10-5-4-9-21(22)32-3/h4-10,20H,11-17H2,1-3H3,(H,25,28)(H,29,30,31)

>  <InChiKey>
HKTJMGUYSOUQKY-UHFFFAOYSA-N

>  <SMILES>
C=1C=C(C)C(NC(=O)CN2CCN(CC2)CC(OS(O)(=O)=O)COC3=C(C=CC=C3)OC)=C(C)C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H33N3O7S

>  <Major_Isotope_Mass>
507.203921

>  <ALogP>
3.3009

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05285

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XKLMZUWKNUAPSZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=C(C)C(NC(=O)CN2CCN(CC2)CC(O)COC3=C(C=CC=C3)OC)=C(C)C1

>  <Precursor_InChI>
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)

>  <Precursor_InChIKey>
XKLMZUWKNUAPSZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
427.2471

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=1
M  V30 17 O -5.1961 -0.4999 0.0 0
M  V30 18 O -4.3301 1.0 0.0 0
M  V30 19 N -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 21 C -5.1961 -1.4999 0.0 0 CFG=1
M  V30 22 C -5.1961 1.5 0.0 0 CFG=2
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 C -6.0621 -1.9999 0.0 0
M  V30 25 C -5.1961 2.5 0.0 0 CFG=1
M  V30 26 C -6.0621 1.0 0.0 0 CFG=2
M  V30 27 O -6.0621 -2.9999 0.0 0
M  V30 28 O -4.3301 3.0 0.0 0
M  V30 29 C -6.0621 3.0 0.0 0 CFG=2
M  V30 30 N -6.0621 0.0 0.0 0
M  V30 31 C -6.9282 1.5 0.0 0
M  V30 32 O -6.0621 4.0 0.0 0
M  V30 33 C -6.9282 2.5 0.0 0 CFG=2
M  V30 34 C -6.9282 4.5 0.0 0 CFG=1
M  V30 35 N -7.7942 3.0 0.0 0
M  V30 36 O -7.7942 4.0 0.0 0
M  V30 37 C -6.9282 5.5 0.0 0 CFG=2
M  V30 38 C -8.6602 4.5 0.0 0 CFG=1
M  V30 39 N -6.0621 6.0 0.0 0
M  V30 40 C -7.7942 6.0 0.0 0
M  V30 41 C -8.6602 5.5 0.0 0 CFG=2
M  V30 42 C -9.5262 4.0 0.0 0
M  V30 43 O -9.5262 6.0 0.0 0
M  V30 44 N -10.3923 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 22 18 CFG=1
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 25 22
M  V30 25 1 26 22
M  V30 26 1 24 27
M  V30 27 1 25 28 CFG=3
M  V30 28 1 29 25
M  V30 29 1 26 30 CFG=3
M  V30 30 1 26 31
M  V30 31 1 29 32 CFG=1
M  V30 32 1 33 29
M  V30 33 1 34 32 CFG=1
M  V30 34 1 33 35 CFG=3
M  V30 35 1 34 36
M  V30 36 1 37 34
M  V30 37 1 38 36
M  V30 38 1 37 39 CFG=1
M  V30 39 1 37 40
M  V30 40 1 41 38
M  V30 41 1 38 42 CFG=3
M  V30 42 1 41 43 CFG=1
M  V30 43 1 42 44
M  V30 44 1 9 11
M  V30 45 1 20 21
M  V30 46 1 31 33
M  V30 47 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 13 15 16 20 21 22 25 26 29 33 34 37 38 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZO@@DkdV]PDBNIMK@hfemolU\bfbTTrVfbbVRfTTLJTrbaPbfQSpOHkUUUUUUUUUUUUUUUNFQq^SJERiCRYGHEPpeTpU@@ !Bo`BH?E_|u{v~`C_|B@KW_M^}ohB~@Gx?U?sWoXa}_c?W?Hc|_c~H_]^}bGu~O}_|?c~H_Wx@u{vH_U^}u?q~Owx@u{vH?M_|_`CWoWx@u?rH?Gx@_`@

>  <Molecule Name>
BTM05286

>  <Molecule Name 2>
BTM05286

>  <InChI>
InChI=1S/C24H45N5O15/c25-3-9-8(31)2-7(28)22(39-9)41-17-5(26)1-6(27)18(16(17)36)42-24-19(11(29)12(32)10(4-30)40-24)43-23-15(35)13(33)14(34)20(44-23)21(37)38/h5-20,22-24,30-36H,1-4,25-29H2,(H,37,38)/t5-,6+,7+,8-,9+,10+,11-,12+,13?,14?,15?,16-,17+,18-,19+,20?,22+,23?,24+/m0/s1

>  <InChiKey>
BZXOVICDDOTBCB-KCCSWPBOSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N5O15

>  <Major_Isotope_Mass>
643.291216

>  <ALogP>
-9.2053

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05286

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -6.4951 6.0 0.0 0
M  V30 2 C -6.4951 4.5 0.0 0
M  V30 3 O -7.7942 3.75 0.0 0
M  V30 4 C -5.1961 3.75 0.0 0
M  V30 5 O -5.1961 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -2.598 3.7499 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.2499 0.0 0
M  V30 12 O -1.299 4.4999 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0 CFG=1
M  V30 14 O -1.299 1.4999 0.0 0
M  V30 15 C -6.4951 0.0 0.0 0 CFG=2
M  V30 16 C -5.1961 -2.2499 0.0 0 CFG=2
M  V30 17 N -6.4951 1.5 0.0 0
M  V30 18 C -7.7942 -0.7499 0.0 0 CFG=1
M  V30 19 O -6.4951 -2.9999 0.0 0
M  V30 20 C -3.8971 -2.9999 0.0 0
M  V30 21 O -9.0932 0.0 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0 CFG=2
M  V30 23 O -2.598 -2.25 0.0 0
M  V30 24 O -9.0932 -2.9999 0.0 0
M  V30 25 C -9.0932 -4.4999 0.0 0 CFG=2
M  V30 26 C -10.3923 -5.2499 0.0 0 CFG=1
M  V30 27 C -7.7942 -5.2499 0.0 0 CFG=2
M  V30 28 O -11.6913 -4.4999 0.0 0
M  V30 29 C -10.3923 -6.7499 0.0 0 CFG=2
M  V30 30 N -6.4951 -4.4999 0.0 0
M  V30 31 C -7.7942 -6.7499 0.0 0
M  V30 32 O -11.6913 -7.4999 0.0 0
M  V30 33 C -9.0932 -7.4999 0.0 0 CFG=2
M  V30 34 C -11.6913 -8.9999 0.0 0 CFG=1
M  V30 35 N -9.0932 -8.9999 0.0 0
M  V30 36 O -10.3923 -9.7499 0.0 0
M  V30 37 C -12.9903 -9.7499 0.0 0 CFG=2
M  V30 38 C -10.3923 -11.2499 0.0 0 CFG=1
M  V30 39 N -14.2894 -8.9999 0.0 0
M  V30 40 C -12.9903 -11.2499 0.0 0
M  V30 41 C -11.6913 -11.9999 0.0 0 CFG=2
M  V30 42 C -9.0932 -11.9999 0.0 0
M  V30 43 O -11.6913 -13.4999 0.0 0
M  V30 44 N -9.0932 -13.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=3
M  V30 24 1 25 24 CFG=1
M  V30 25 1 26 25
M  V30 26 1 27 25
M  V30 27 1 26 28 CFG=3
M  V30 28 1 29 26
M  V30 29 1 27 30 CFG=3
M  V30 30 1 27 31
M  V30 31 1 29 32 CFG=1
M  V30 32 1 33 29
M  V30 33 1 34 32 CFG=1
M  V30 34 1 33 35 CFG=3
M  V30 35 1 34 36
M  V30 36 1 37 34
M  V30 37 1 38 36
M  V30 38 1 37 39 CFG=1
M  V30 39 1 37 40
M  V30 40 1 41 38
M  V30 41 1 38 42 CFG=3
M  V30 42 1 41 43 CFG=1
M  V30 43 1 42 44
M  V30 44 1 9 11
M  V30 45 1 19 22
M  V30 46 1 31 33
M  V30 47 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 13 15 16 18 22 25 26 27 29 33 34 37 38 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZO@@@kdV]PDBNIMKDbfnmolU\bfbTTrVfbffvTTTtJTrbaPbbUSpOHkUUUUUUUUUUUUUUUNFQq^JJUHYSQYGHEPpeTpU@@ !BUpIWoWy@R@JW@kx@e{w~`D`BepIW@lb}_dA~wt`BUsuHoTb}_dA~Wt`BepKHoT`BRKu~PGy_R@IW@l`BRKu~`Gy_R@IWoTb}_m}H?G{_RKuWoWy__e|

>  <Molecule Name>
BTM05287

>  <Molecule Name 2>
BTM05287

>  <InChI>
InChI=1S/C24H45N5O15/c25-3-9-8(31)2-7(28)22(39-9)41-17-5(26)1-6(27)18(16(17)36)42-23-12(32)11(29)19(10(4-30)40-23)43-24-15(35)13(33)14(34)20(44-24)21(37)38/h5-20,22-24,30-36H,1-4,25-29H2,(H,37,38)/t5-,6+,7+,8-,9+,10+,11+,12+,13?,14?,15?,16-,17+,18-,19+,20?,22+,23+,24?/m0/s1

>  <InChiKey>
HXGYQWZGFWLMNH-NLMYPRJBSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4OC(C(O)=O)C(C(C4O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N5O15

>  <Major_Isotope_Mass>
643.291216

>  <ALogP>
-9.2053

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05287

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 18 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 23 N -0.866 -2.9999 0.0 0
M  V30 24 C -2.598 1.0 0.0 0 CFG=2
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 C -3.4641 1.5 0.0 0 CFG=1
M  V30 27 C -1.732 1.5 0.0 0 CFG=2
M  V30 28 O -4.3301 1.0 0.0 0
M  V30 29 C -3.4641 2.5 0.0 0 CFG=2
M  V30 30 N -0.866 1.0 0.0 0
M  V30 31 C -1.732 2.5 0.0 0
M  V30 32 O -4.3301 3.0 0.0 0
M  V30 33 C -2.598 3.0 0.0 0 CFG=2
M  V30 34 C -4.3301 4.0 0.0 0 CFG=1
M  V30 35 N -2.598 4.0 0.0 0
M  V30 36 O -3.4641 4.5 0.0 0
M  V30 37 C -5.1961 4.5 0.0 0 CFG=2
M  V30 38 C -3.4641 5.5 0.0 0 CFG=1
M  V30 39 N -6.0621 4.0 0.0 0
M  V30 40 C -5.1961 5.5 0.0 0
M  V30 41 C -4.3301 6.0 0.0 0 CFG=2
M  V30 42 C -2.598 6.0 0.0 0
M  V30 43 O -4.3301 7.0 0.0 0
M  V30 44 N -2.598 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 21 CFG=3
M  V30 24 1 22 25 CFG=1
M  V30 25 1 26 24
M  V30 26 1 27 24
M  V30 27 1 26 28 CFG=1
M  V30 28 1 29 26
M  V30 29 1 27 30 CFG=1
M  V30 30 1 27 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 34 32 CFG=3
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 37 34
M  V30 37 1 38 36
M  V30 38 1 37 39 CFG=3
M  V30 39 1 37 40
M  V30 40 1 41 38
M  V30 41 1 38 42 CFG=1
M  V30 42 1 41 43 CFG=3
M  V30 43 1 42 44
M  V30 44 1 9 11
M  V30 45 1 20 22
M  V30 46 1 31 33
M  V30 47 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 15 17 18 20 22 24 26 27 29 33 34 37 38 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZO@@FkdV]PDBNIMKODbamolU\bfbTTrVtRbfRttTtJTrbaPbfUSpOHkUUUUUUUUUUUUUUUNNPJQKJUSiSQYGHEPpeTpU@@ !B?`CW?Dc|bKw~`@c|upIH_Hb}?hC~@Hc|ROrHoXc|_c~Ho]]}bKvH?Gx?_c}~@Hb}bOsW@hb}_`CW__z@ROsW@hb}?`B~Otc|bKw~@Hb}ROr~Oxb}bKt

>  <Molecule Name>
BTM05288

>  <Molecule Name 2>
BTM05288

>  <InChI>
InChI=1S/C24H45N5O15/c25-3-9-8(30)2-7(28)22(40-9)42-18-5(26)1-6(27)19(17(18)36)43-24-13(32)11(29)12(31)10(41-24)4-39-23-16(35)14(33)15(34)20(44-23)21(37)38/h5-20,22-24,30-36H,1-4,25-29H2,(H,37,38)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14?,15?,16?,17-,18+,19-,20?,22+,23?,24+/m0/s1

>  <InChiKey>
MGFGILHJGZDIRR-HYGMNSQCSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC4OC(C(O)=O)C(C(C4O)O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N5O15

>  <Major_Isotope_Mass>
643.291216

>  <ALogP>
-9.2053

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05288

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 6.0 0.0 0
M  V30 2 C -1.299 4.5 0.0 0
M  V30 3 O 0.0 3.75 0.0 0
M  V30 4 C -2.598 3.75 0.0 0
M  V30 5 O -2.598 2.25 0.0 0
M  V30 6 C -3.8971 4.5 0.0 0
M  V30 7 C -3.8971 1.5 0.0 0
M  V30 8 O -3.8971 6.0 0.0 0
M  V30 9 C -5.1961 3.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -5.1961 2.25 0.0 0
M  V30 12 O -6.4951 4.5 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0 CFG=2
M  V30 14 O -6.4951 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0 CFG=2
M  V30 16 C -6.4951 0.0 0.0 0
M  V30 17 O -6.4951 -2.9999 0.0 0
M  V30 18 C -3.8971 -2.9999 0.0 0
M  V30 19 C -7.7942 -0.7499 0.0 0 CFG=2
M  V30 20 C -7.7942 -2.2499 0.0 0 CFG=1
M  V30 21 N -3.8971 -4.4999 0.0 0
M  V30 22 N -9.0932 0.0 0.0 0
M  V30 23 O -9.0932 -2.9999 0.0 0
M  V30 24 C -9.0932 -4.4999 0.0 0 CFG=1
M  V30 25 C -10.3923 -5.2499 0.0 0 CFG=2
M  V30 26 C -7.7942 -5.2499 0.0 0 CFG=1
M  V30 27 O -11.6913 -4.4999 0.0 0
M  V30 28 C -10.3923 -6.7499 0.0 0 CFG=1
M  V30 29 N -6.4951 -4.4999 0.0 0
M  V30 30 C -7.7942 -6.7499 0.0 0
M  V30 31 O -11.6913 -7.4999 0.0 0
M  V30 32 C -9.0932 -7.4999 0.0 0 CFG=1
M  V30 33 C -11.6913 -8.9999 0.0 0 CFG=1
M  V30 34 N -9.0932 -8.9999 0.0 0
M  V30 35 O -10.3923 -9.7499 0.0 0
M  V30 36 C -12.9903 -9.7499 0.0 0 CFG=2
M  V30 37 C -10.3923 -11.2499 0.0 0 CFG=1
M  V30 38 O -14.2894 -8.9999 0.0 0
M  V30 39 C -12.9903 -11.2499 0.0 0 CFG=2
M  V30 40 C -11.6913 -11.9999 0.0 0 CFG=2
M  V30 41 C -9.0932 -11.9999 0.0 0
M  V30 42 N -14.2894 -11.9999 0.0 0
M  V30 43 O -11.6913 -13.4999 0.0 0
M  V30 44 O -9.0932 -13.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 16
M  V30 19 1 20 17
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23 CFG=3
M  V30 23 1 24 23 CFG=3
M  V30 24 1 25 24
M  V30 25 1 26 24
M  V30 26 1 25 27 CFG=1
M  V30 27 1 28 25
M  V30 28 1 26 29 CFG=1
M  V30 29 1 26 30
M  V30 30 1 28 31 CFG=3
M  V30 31 1 32 28
M  V30 32 1 33 31 CFG=1
M  V30 33 1 32 34 CFG=1
M  V30 34 1 33 35
M  V30 35 1 36 33
M  V30 36 1 37 35
M  V30 37 1 36 38 CFG=1
M  V30 38 1 39 36
M  V30 39 1 40 37
M  V30 40 1 37 41 CFG=3
M  V30 41 1 39 42 CFG=3
M  V30 42 1 40 43 CFG=1
M  V30 43 1 41 44
M  V30 44 1 9 11
M  V30 45 1 19 20
M  V30 46 1 30 32
M  V30 47 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 13 15 19 20 24 25 26 28 32 33 36 37 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZO@@BjchYPDBNIMK@fegdZU]\bfbTTrVfbRRJbbfaRfTTrPbbVUwsOKUUUUUUUUUUUUUUUNFIqIKJ]PYSSZ_PFXhfLke@@ !BUpJW__y@rOqW`gx@ewtA`L`BUxIW`d`}?dCH@k{_RCw~PD`}om}W@ky_RCwH@gz@RCuW@l`Boe?H@gy@RKwH?L`BRCu~PD`BUpIH@gy@RCu~PL`Br@H

>  <Molecule Name>
BTM05289

>  <Molecule Name 2>
BTM05289

>  <InChI>
InChI=1S/C24H45N5O15/c25-3-9-8(39-24-16(35)14(33)15(34)20(44-24)21(37)38)2-7(28)22(40-9)42-18-5(26)1-6(27)19(17(18)36)43-23-13(32)11(29)12(31)10(4-30)41-23/h5-20,22-24,30-36H,1-4,25-29H2,(H,37,38)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14?,15?,16?,17-,18+,19-,20?,22+,23+,24?/m0/s1

>  <InChiKey>
WEEPCCAADQQYRH-HYDBCPIWSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)OC3OC(C(O)=O)C(C(C3O)O)O)N)N)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N5O15

>  <Major_Isotope_Mass>
643.291216

>  <ALogP>
-9.2053

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05289

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -4.3301 3.9999 0.0 0
M  V30 2 C -4.4373 3.2038 0.0 0
M  V30 3 O -4.9956 2.4238 0.0 0
M  V30 4 C -3.4641 2.5 0.0 0
M  V30 5 O -3.4641 1.5 0.0 0
M  V30 6 C -2.598 2.9999 0.0 0
M  V30 7 C -2.598 1.0 0.0 0
M  V30 8 O -2.598 4.0 0.0 0
M  V30 9 C -1.732 2.4999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 1.5 0.0 0
M  V30 12 O -0.866 3.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 14 O -0.866 0.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=1
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=2
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0 CFG=2
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=2
M  V30 21 C -5.1961 1.5 0.0 0 CFG=1
M  V30 22 N -6.0621 0.0 0.0 0
M  V30 23 C -5.1961 -1.4999 0.0 0
M  V30 24 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 25 N -4.3301 -2.9999 0.0 0
M  V30 26 O -6.0621 1.0 0.0 0
M  V30 27 C -5.3296 2.5506 0.0 0 CFG=2
M  V30 28 O -3.4641 -3.4999 0.0 0
M  V30 29 C -1.732 -3.4999 0.0 0 CFG=2
M  V30 30 C -6.9282 1.5 0.0 0 CFG=1
M  V30 31 O -4.1249 3.0633 0.0 0
M  V30 32 C -6.0621 3.0 0.0 0 CFG=2
M  V30 33 C -3.4641 -4.4999 0.0 0 CFG=1
M  V30 34 N -0.866 -3.0 0.0 0
M  V30 35 C -1.732 -4.4999 0.0 0
M  V30 36 C -6.9282 2.4999 0.0 0 CFG=2
M  V30 37 C -7.7942 1.0 0.0 0
M  V30 38 N -6.0621 4.0 0.0 0
M  V30 39 C -2.598 -4.9999 0.0 0 CFG=2
M  V30 40 C -4.3301 -4.9999 0.0 0
M  V30 41 O -7.7942 2.9999 0.0 0
M  V30 42 O -8.6602 1.5 0.0 0
M  V30 43 O -2.598 -5.9999 0.0 0
M  V30 44 N -4.3301 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 21 17 CFG=1
M  V30 21 1 18 22 CFG=1
M  V30 22 1 18 23
M  V30 23 1 24 19 CFG=3
M  V30 24 1 20 25 CFG=1
M  V30 25 1 21 26
M  V30 26 1 27 21
M  V30 27 1 24 28
M  V30 28 1 29 24
M  V30 29 1 30 26
M  V30 30 1 27 31 CFG=1
M  V30 31 1 32 27
M  V30 32 1 33 28
M  V30 33 1 29 34 CFG=3
M  V30 34 1 29 35
M  V30 35 1 36 30
M  V30 36 1 30 37 CFG=3
M  V30 37 1 32 38 CFG=3
M  V30 38 1 39 33
M  V30 39 1 33 40 CFG=1
M  V30 40 1 36 41 CFG=1
M  V30 41 1 37 42
M  V30 42 1 39 43 CFG=3
M  V30 43 1 40 44
M  V30 44 1 9 11
M  V30 45 1 20 23
M  V30 46 1 32 36
M  V30 47 1 35 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 13 15 16 18 20 21 24 27 29 30 32 33 36 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_ZO@@JahZ]PDBNIMK@dimgaYU\bfbTTrVfbbTRTLrbTTraVPbfSWvJKKUUUUUUUUUUUUUUUNFIr^JIYHj]QYGJz_HFXie@@ !Bs[r|dg?r_\tqMGMFoIJsakwMLSPqM@xKLxYly^OekJi~R~Nj_dmlyVseX~WcyVOe_dnljgyKxzilEWyT[AWcyWyTx~VljgyKkJkcjgyK[NUlE^Oex~T

>  <Molecule Name>
BTM05290

>  <Molecule Name 2>
BTM05290

>  <InChI>
InChI=1S/C24H45N5O15/c25-3-9-8(31)2-7(28)22(39-9)41-17-5(26)1-6(27)18(42-23-13(33)11(29)12(32)10(4-30)40-23)20(17)44-24-16(36)14(34)15(35)19(43-24)21(37)38/h5-20,22-24,30-36H,1-4,25-29H2,(H,37,38)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14?,15?,16?,17+,18-,19?,20-,22+,23+,24?/m0/s1

>  <InChiKey>
JMQUNDZTIXNZSV-JGHZTLDSSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1OC2OC(C(O)=O)C(C(C2O)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N)N)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H45N5O15

>  <Major_Isotope_Mass>
643.291216

>  <ALogP>
-9.2053

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05290

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 -4.5 0.0 0
M  V30 2 O 0.9999 -4.5 0.0 0
M  V30 3 O -1.0 -4.4999 0.0 0
M  V30 4 O 0.0 -3.5 0.0 0
M  V30 5 O 0.0 -5.5 0.0 0
M  V30 6 C -0.866 -2.9999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 8 O -1.732 -1.4999 0.0 0
M  V30 9 C 0.0 -1.5 0.0 0 CFG=1
M  V30 10 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0 CFG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -0.866 0.0 0.0 0 CFG=1
M  V30 15 N 0.866 0.0 0.0 0
M  V30 16 C -3.4641 -0.4999 0.0 0 CFG=2
M  V30 17 O -0.866 1.0 0.0 0
M  V30 18 C -4.3301 0.0 0.0 0 CFG=1
M  V30 19 C -3.4641 -1.4999 0.0 0 CFG=2
M  V30 20 O -4.3301 1.0 0.0 0
M  V30 21 C -5.1961 -0.4999 0.0 0 CFG=2
M  V30 22 N -2.598 -1.9999 0.0 0
M  V30 23 C -4.3301 -1.9999 0.0 0
M  V30 24 O -6.0621 0.0 0.0 0
M  V30 25 C -5.1961 -1.4999 0.0 0 CFG=2
M  V30 26 C -6.9282 -0.4999 0.0 0 CFG=1
M  V30 27 N -6.0621 -1.9999 0.0 0
M  V30 28 O -6.9282 -1.4999 0.0 0
M  V30 29 C -7.7942 0.0 0.0 0 CFG=2
M  V30 30 C -7.7942 -1.9999 0.0 0 CFG=1
M  V30 31 N -7.7942 1.0 0.0 0
M  V30 32 C -8.6602 -0.4999 0.0 0
M  V30 33 C -8.6602 -1.4999 0.0 0 CFG=2
M  V30 34 C -7.7942 -2.9999 0.0 0
M  V30 35 O -9.5262 -1.9999 0.0 0
M  V30 36 N -8.6602 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=1
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=3
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=1
M  V30 15 1 16 13 CFG=1
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 19 16
M  V30 19 1 18 20 CFG=3
M  V30 20 1 21 18
M  V30 21 1 19 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 21 24 CFG=1
M  V30 24 1 25 21
M  V30 25 1 26 24 CFG=1
M  V30 26 1 25 27 CFG=3
M  V30 27 1 26 28
M  V30 28 1 29 26
M  V30 29 1 30 28
M  V30 30 1 29 31 CFG=1
M  V30 31 1 29 32
M  V30 32 1 33 30
M  V30 33 1 30 34 CFG=3
M  V30 34 1 33 35 CFG=1
M  V30 35 1 34 36
M  V30 36 1 12 14
M  V30 37 1 23 25
M  V30 38 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(14 7 9 10 12 14 16 18 19 21 25 26 29 30 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVZCH@GJeglXDLBNEC@lnmdP@cIICeDhidmMEMBeLhhUiXtM|BmUUUUUUUUUUUScDDdbted|TTRQRFTtNUtAP@ !B]Kcs~E]}bCwW@e]}upJ~Ou]}bCuW_]\Boc~~O?x@UwwW@da|Uww~@Hb}?hCW?Hc|Uww~@Kx?u?qW__x@UwwW@kx?UwuW_P

>  <Molecule Name>
BTM05291

>  <Molecule Name 2>
BTM05291

>  <InChI>
InChI=1S/C18H37N5O12S/c19-3-9-8(24)2-7(22)17(32-9)34-15-5(20)1-6(21)16(14(15)27)35-18-13(26)11(23)12(25)10(33-18)4-31-36(28,29)30/h5-18,24-27H,1-4,19-23H2,(H,28,29,30)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <InChiKey>
WOZCEBYVARNEMA-PBSUHMDJSA-N

>  <SMILES>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(O)(=O)=O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H37N5O12S

>  <Major_Isotope_Mass>
547.215943

>  <ALogP>
-7.6094

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05291

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CN)O)N)N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O

>  <Precursor_InChI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

>  <Precursor_InChIKey>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

>  <Precursor_Major_Isotope_Mass>
467.2591

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 O 8.3432 -4.299 0.0 0
M  V30 3 O 9.8432 -4.299 0.0 0
M  V30 4 N 7.7942 -2.25 0.0 0
M  V30 5 C 10.3923 -2.25 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 C 10.3923 -0.75 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0 CFG=1
M  V30 11 C 6.4951 -4.5 0.0 0
M  V30 12 C 12.9903 -2.25 0.0 0
M  V30 13 C 11.6913 0.0 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 16 C 5.1961 -5.25 0.0 0
M  V30 17 C 7.7942 -5.25 0.0 0
M  V30 18 C 12.9903 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 N 3.8971 0.0 0.0 0
M  V30 21 C 5.1961 -2.25 0.0 0
M  V30 22 N 14.2894 0.0 0.0 0
M  V30 23 O 7.7942 3.75 0.0 0
M  V30 24 C 9.0932 1.5 0.0 0
M  V30 25 C 3.8971 1.5 0.0 0
M  V30 26 C 3.8971 -3.0 0.0 0
M  V30 27 C 9.0932 4.5 0.0 0
M  V30 28 O 9.0932 0.0 0.0 0
M  V30 29 C 10.3923 2.25 0.0 0
M  V30 30 O 5.1961 2.25 0.0 0
M  V30 31 O 2.598 2.25 0.0 0
M  V30 32 C 3.8971 -4.5 0.0 0
M  V30 33 C 2.598 -2.25 0.0 0
M  V30 34 C 9.0932 6.0 0.0 0
M  V30 35 C 10.3923 3.75 0.0 0
M  V30 36 O 11.6913 1.5 0.0 0
M  V30 37 C 1.299 1.5 0.0 0 CFG=2
M  V30 38 C 2.598 -5.25 0.0 0
M  V30 39 C 1.299 -3.0 0.0 0
M  V30 40 O 7.7942 6.75 0.0 0
M  V30 41 O 10.3923 6.75 0.0 0
M  V30 42 O 11.6913 4.5 0.0 0
M  V30 43 C -0.0712 2.1101 0.0 0 CFG=1
M  V30 44 C 1.1422 0.0082 0.0 0
M  V30 45 C 1.299 -4.5 0.0 0
M  V30 46 C -1.0749 0.9953 0.0 0 CFG=1
M  V30 47 C -0.8212 3.4091 0.0 0
M  V30 48 O -0.3249 -0.3036 0.0 0
M  V30 49 O -2.4452 1.6054 0.0 0
M  V30 50 C -2.2885 3.0972 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 10 6
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 15 10
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 14 19
M  V30 19 1 15 20 CFG=3
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 26 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 29 36
M  V30 36 1 37 31 CFG=1
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 2 34 40
M  V30 40 1 34 41
M  V30 41 1 35 42
M  V30 42 1 43 37
M  V30 43 1 37 44
M  V30 44 2 38 45
M  V30 45 1 46 43
M  V30 46 1 43 47 CFG=1
M  V30 47 1 44 48
M  V30 48 1 46 49 CFG=1
M  V30 49 1 47 50
M  V30 50 1 13 18
M  V30 51 1 29 35
M  V30 52 1 39 45
M  V30 53 1 46 48
M  V30 54 1 49 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 15 37 43 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edv|KH@LLjhDKFmkgl^QY_Pp@cIICEDdeEEeBheeEEEMdeEhgEdYD\br[[zGFmTEAUEUUULETCUEUDUQIGHReY[@@ !B[KqMM@@GF|TdfcE{LWmS`ds]F|T[qQoELWldfcE{TxIS`ds]SMtN^AoE^EXyVrRZTxJ|X{oIONMLwPyxCg`[q_bVNUlyvrRZTxIS``ZDoFN|Xv[xMDt[q[cnQ\Pl@f[xKOp

>  <Molecule Name>
BTM05292

>  <Molecule Name 2>
BTM05292

>  <InChI>
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(43,44)21-10-8-20(34)9-11-21)16-24(47-32-28(39)26(37)27(38)29(49-32)30(40)41)23(14-19-6-4-3-5-7-19)35-33(42)48-25-17-46-31-22(25)12-13-45-31/h3-11,18,22-29,31-32,37-39H,12-17,34H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,24+,25-,26?,27?,28?,29?,31+,32?/m0/s1

>  <InChiKey>
QZOVHLAWBUMQFG-NTDHWFIVSA-N

>  <SMILES>
CC(C)CN(C[C@@H](OC1OC(C(O)=O)C(C(C1O)O)O)[C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S(=O)(=O)C5=CC=C(N)C=C5

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H45N3O13S

>  <Major_Isotope_Mass>
723.26731

>  <ALogP>
-0.549

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05292

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_SMILE>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

>  <Precursor_InChI>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

>  <Precursor_InChIKey>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_Major_Isotope_Mass>
547.2352

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 1.5 0.0 0
M  V30 2 O 7.5933 1.4999 0.0 0
M  V30 3 O 8.3433 2.799 0.0 0
M  V30 4 N 9.0932 0.0 0.0 0
M  V30 5 C 10.3923 2.25 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 10.3923 -0.75 0.0 0
M  V30 8 C 10.3923 3.75 0.0 0
M  V30 9 C 11.6913 1.5 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0 CFG=1
M  V30 11 C 10.3923 -2.25 0.0 0
M  V30 12 C 11.6913 4.5 0.0 0
M  V30 13 C 12.9903 2.25 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 16 C 11.6913 -3.0 0.0 0
M  V30 17 C 9.0932 -3.0 0.0 0
M  V30 18 C 12.9903 3.75 0.0 0
M  V30 19 N 5.1961 -2.25 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 N 14.2894 4.5 0.0 0
M  V30 22 C 6.4951 -3.0 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 15.5884 3.75 0.0 0
M  V30 25 O 7.7942 -2.25 0.0 0
M  V30 26 O 6.4951 -4.5 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 2.598 -2.25 0.0 0
M  V30 29 O 15.5884 2.25 0.0 0
M  V30 30 C 16.8875 4.5 0.0 0
M  V30 31 C 5.1961 -5.25 0.0 0 CFG=2
M  V30 32 C 0.0 -0.75 0.0 0
M  V30 33 C 1.299 -3.0 0.0 0
M  V30 34 C 16.8875 1.5 0.0 0
M  V30 35 O 16.8875 6.0 0.0 0
M  V30 36 C 18.1865 3.75 0.0 0
M  V30 37 C 5.0393 -6.7417 0.0 0 CFG=1
M  V30 38 C 3.8258 -4.6398 0.0 0
M  V30 39 C 0.0 -2.25 0.0 0
M  V30 40 C 16.8875 0.0 0.0 0
M  V30 41 C 18.1865 2.25 0.0 0
M  V30 42 O 19.4855 4.5 0.0 0
M  V30 43 C 3.5721 -7.0536 0.0 0 CFG=1
M  V30 44 C 5.7893 -8.0408 0.0 0
M  V30 45 O 2.8221 -5.7546 0.0 0
M  V30 46 O 15.5884 -0.75 0.0 0
M  V30 47 O 18.1865 -0.75 0.0 0
M  V30 48 O 19.4855 1.5 0.0 0
M  V30 49 O 3.4153 -8.5454 0.0 0
M  V30 50 C 4.7856 -9.1555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 10 6
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 15 10
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 31 26 CFG=3
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 29 34
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 1 37 31
M  V30 37 1 31 38
M  V30 38 2 32 39
M  V30 39 1 34 40
M  V30 40 1 34 41
M  V30 41 1 36 42
M  V30 42 1 43 37
M  V30 43 1 37 44 CFG=3
M  V30 44 1 38 45
M  V30 45 2 40 46
M  V30 46 1 40 47
M  V30 47 1 41 48
M  V30 48 1 43 49 CFG=3
M  V30 49 1 44 50
M  V30 50 1 13 18
M  V30 51 1 33 39
M  V30 52 1 36 41
M  V30 53 1 43 45
M  V30 54 1 49 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 15 31 37 43)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edv|KH@LDbhDKAicdYS[W_Pp@cIICEDdeEDXTdhhiddhhmLhmEdYDBsbJjZGFmTEAUEUSATEUEUSUAUQIGH|bXk@@ !B?Xo[lmA?^eayQ~`VzAZc}J\i^eazVGiXhpqyQ~`VhprcCJ\i{CMzVGeGzAZcCNpsirgllwiX^ebgrWeGzA[hEjOt^T^c}D]y`lmzVGiXirfgJW{gQwk]r~bVhprcCD]yw\l

>  <Molecule Name>
BTM05293

>  <Molecule Name 2>
BTM05293

>  <InChI>
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(44,45)21-10-8-20(9-11-21)34-30-28(40)26(38)27(39)29(49-30)31(41)42)16-24(37)23(14-19-6-4-3-5-7-19)35-33(43)48-25-17-47-32-22(25)12-13-46-32/h3-11,18,22-30,32,34,37-40H,12-17H2,1-2H3,(H,35,43)(H,41,42)/t22-,23-,24+,25-,26?,27?,28?,29?,30?,32+/m0/s1

>  <InChiKey>
XXXHCLBMCZVFGB-XCGFPPGVSA-N

>  <SMILES>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(NC5OC(C(O)C(O)C5O)C(O)=O)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H45N3O13S

>  <Major_Isotope_Mass>
723.26731

>  <ALogP>
-0.4022

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05293

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_SMILE>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

>  <Precursor_InChI>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

>  <Precursor_InChIKey>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_Major_Isotope_Mass>
547.2352

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 2.25 0.0 0
M  V30 2 O 4.4461 0.9509 0.0 0
M  V30 3 O 5.9461 3.549 0.0 0
M  V30 4 O 6.4951 1.5 0.0 0
M  V30 5 O 3.8971 3.0 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0 CFG=1
M  V30 7 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 N 7.7942 -2.25 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0
M  V30 11 N 5.1961 -2.25 0.0 0
M  V30 12 C 9.0932 -3.0 0.0 0
M  V30 13 C 9.0932 1.5 0.0 0
M  V30 14 S 3.8971 -3.0 0.0 0
M  V30 15 C 6.4951 -3.0 0.0 0
M  V30 16 O 9.0932 -4.5 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 C 10.3923 2.25 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 O 4.6471 -4.299 0.0 0
M  V30 21 O 3.1471 -4.299 0.0 0
M  V30 22 C 2.598 -2.25 0.0 0
M  V30 23 C 6.4951 -4.5 0.0 0
M  V30 24 C 11.6913 -3.0 0.0 0 CFG=2
M  V30 25 C 10.3923 3.75 0.0 0
M  V30 26 C 7.7942 3.75 0.0 0
M  V30 27 C 1.299 -3.0 0.0 0
M  V30 28 C 2.598 -0.75 0.0 0
M  V30 29 C 5.1961 -5.25 0.0 0
M  V30 30 C 7.7942 -5.25 0.0 0
M  V30 31 C 13.0616 -2.3898 0.0 0 CFG=1
M  V30 32 C 11.8481 -4.4917 0.0 0
M  V30 33 C 9.0932 4.5 0.0 0
M  V30 34 C 0.0 -2.25 0.0 0
M  V30 35 C 1.299 0.0 0.0 0
M  V30 36 C 14.0653 -3.5046 0.0 0 CFG=1
M  V30 37 C 13.8116 -1.0908 0.0 0
M  V30 38 O 13.3153 -4.8036 0.0 0
M  V30 39 C 0.0 -0.75 0.0 0
M  V30 40 O 15.4356 -2.8945 0.0 0
M  V30 41 C 15.2788 -1.4027 0.0 0
M  V30 42 N -1.299 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 14 21
M  V30 21 1 14 22
M  V30 22 1 15 23
M  V30 23 1 24 17 CFG=3
M  V30 24 1 18 25
M  V30 25 2 19 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 23 30
M  V30 30 1 31 24
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 27 34
M  V30 34 2 28 35
M  V30 35 1 36 31
M  V30 36 1 31 37 CFG=3
M  V30 37 1 32 38
M  V30 38 2 34 39
M  V30 39 1 36 40 CFG=3
M  V30 40 1 37 41
M  V30 41 1 39 42
M  V30 42 1 26 33
M  V30 43 1 35 39
M  V30 44 1 36 38
M  V30 45 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 24 31 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[\ED@AEIXDLBO@lbj^P@bpHrRPzJIIQQQRKIFJJKHq[KS@hlxt|bkUUUTpKT@UPEQTETTQb]IzXp@ !Bzgnkk\MLfA[GJWdGptr\T|\i^cayA|ML}pBXEl\igEOGJWhx__N[lghx^cayA|MLptrXElNLfA[CSHJKAwezNGhx^cc]bscy_j_CSHJK_j]zN@

>  <Molecule Name>
BTM05294

>  <Molecule Name 2>
BTM05294

>  <InChI>
InChI=1S/C27H37N3O10S2/c1-18(2)15-30(41(32,33)21-10-8-20(28)9-11-21)16-24(40-42(34,35)36)23(14-19-6-4-3-5-7-19)29-27(31)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26H,12-17,28H2,1-2H3,(H,29,31)(H,34,35,36)/t22-,23-,24+,25-,26+/m0/s1

>  <InChiKey>
YREAQCQQWAZJAD-HEXNFIEUSA-N

>  <SMILES>
CC(C)CN(C[C@@H](OS(O)(=O)=O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H37N3O10S2

>  <Major_Isotope_Mass>
627.192036

>  <ALogP>
1.0469

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05294

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_SMILE>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

>  <Precursor_InChI>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

>  <Precursor_InChIKey>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_Major_Isotope_Mass>
547.2352

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.3923 -0.75 0.0 0
M  V30 2 O 11.1422 0.549 0.0 0
M  V30 3 O 11.8922 -0.75 0.0 0
M  V30 4 N 9.0932 0.0 0.0 0
M  V30 5 C 10.3923 -2.25 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 C 11.6913 -3.0 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0 CFG=1
M  V30 11 C 10.3923 2.25 0.0 0
M  V30 12 C 11.6913 -4.5 0.0 0
M  V30 13 C 9.0932 -4.5 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 16 C 10.3923 3.75 0.0 0
M  V30 17 C 11.6913 1.5 0.0 0
M  V30 18 C 10.3923 -5.25 0.0 0
M  V30 19 N 5.1961 -2.25 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 N 10.3923 -6.75 0.0 0
M  V30 22 C 3.8971 -3.0 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 11.6913 -7.5 0.0 0
M  V30 25 O 2.598 -2.25 0.0 0
M  V30 26 O 3.8971 -4.5 0.0 0
M  V30 27 C 2.598 2.25 0.0 0
M  V30 28 C 5.1961 2.25 0.0 0
M  V30 29 O 12.9903 -6.75 0.0 0
M  V30 30 C 11.6913 -9.0 0.0 0
M  V30 31 C 2.598 -5.25 0.0 0 CFG=2
M  V30 32 C 2.598 3.75 0.0 0
M  V30 33 C 5.1961 3.75 0.0 0
M  V30 34 C 2.4412 -6.7417 0.0 0 CFG=1
M  V30 35 C 1.2277 -4.6398 0.0 0
M  V30 36 C 3.8971 4.5 0.0 0
M  V30 37 C 0.974 -7.0536 0.0 0 CFG=1
M  V30 38 C 3.1912 -8.0408 0.0 0
M  V30 39 O 0.224 -5.7546 0.0 0
M  V30 40 O 0.8172 -8.5454 0.0 0
M  V30 41 C 2.1875 -9.1555 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 10 6
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 15 10
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 15 19 CFG=1
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 31 26 CFG=3
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 1 34 31
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 37 34
M  V30 37 1 34 38 CFG=3
M  V30 38 1 35 39
M  V30 39 1 37 40 CFG=3
M  V30 40 1 38 41
M  V30 41 1 13 18
M  V30 42 1 33 36
M  V30 43 1 37 39
M  V30 44 1 40 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 10 15 31 34 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiS\AH@LDbhDKAicf^P@cIICEDdeEDXTdhhidcEhlcH`\RV^QUj`hJhjjXF`hjhJhdcd^TLI`@ !B?Xo[lmA?^eayQ~`VzAZc}J\i^eazVGiXhpqyQ~`VhprcCJ\i{CMzVGeGzAZcCNpsirgllwiXirezVGeGzA[hEd]y`lmzVG{gQwk]rt]yw\l

>  <Molecule Name>
BTM05295

>  <Molecule Name 2>
BTM05295

>  <InChI>
InChI=1S/C29H39N3O8S/c1-19(2)16-32(41(36,37)23-11-9-22(10-12-23)30-20(3)33)17-26(34)25(15-21-7-5-4-6-8-21)31-29(35)40-27-18-39-28-24(27)13-14-38-28/h4-12,19,24-28,34H,13-18H2,1-3H3,(H,30,33)(H,31,35)/t24-,25-,26+,27-,28+/m0/s1

>  <InChiKey>
TZLDMWOGBDDVMA-AJIIGFCHSA-N

>  <SMILES>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(NC(=O)C)C=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H39N3O8S

>  <Major_Isotope_Mass>
589.245786

>  <ALogP>
1.0663

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05295

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_SMILE>
CC(C)CN(C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)C4=CC=C(N)C=C4

>  <Precursor_InChI>
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

>  <Precursor_InChIKey>
CJBJHOAVZSMMDJ-HEXNFIEUSA-N

>  <Precursor_Major_Isotope_Mass>
547.2352

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 3.8971 0.0 0.0 0 VAL=4
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 O 5.1961 -2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 N -1.3703 -0.1398 0.0 0
M  V30 11 C -0.1567 -2.2417 0.0 0
M  V30 12 C 6.4952 -3.0 0.0 0
M  V30 13 O 6.4952 1.5 0.0 0
M  V30 14 C 7.7942 -0.75 0.0 0
M  V30 15 O -2.374 -1.2546 0.0 0
M  V30 16 C -1.624 -2.5536 0.0 0
M  V30 17 C 0.8469 -3.3565 0.0 0
M  V30 18 C 6.4952 -4.5 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C -2.0875 -3.9802 0.0 0
M  V30 22 C 0.3833 -4.783 0.0 0
M  V30 23 O 5.1961 -5.25 0.0 0
M  V30 24 O 7.7942 -5.25 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 C -1.0838 -5.0949 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 21 26
M  V30 26 1 14 19
M  V30 27 1 15 16
M  V30 28 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegQJ@LR`cagY[tX@cIIBeEDheEMdhmYKoUfmUSUPU@tT@@@ !BPW~?BZT``Ag_Inh_iR@knuNgHJW_Inh_wrYLiwy?|GreHBn{J{op__A}EOc_Im|f|Gp

>  <Molecule Name>
BTM05296

>  <Molecule Name 2>
BTM05296

>  <InChI>
InChI=1S/C14H17N2O9S/c17-9-10(18)12(14(20)21)24-13(11(9)19)16-26(22,23)5-7-6-3-1-2-4-8(6)25-15-7/h1-4,9-13,17-19H,5,16H2,(H,20,21)

>  <InChiKey>
WBBUSYMLIVIIQP-UHFFFAOYSA-N

>  <SMILES>
S(CC1=NOC2=C1C=CC=C2)(=O)(=O)[NH2]C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H17N2O9S

>  <Major_Isotope_Mass>
389.065476

>  <ALogP>
-1.2874

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05296

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UBQNRHZMVUUOMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(CC1=NOC2=C1C=CC=C2)(=O)(=O)N

>  <Precursor_InChI>
InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)

>  <Precursor_InChIKey>
UBQNRHZMVUUOMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
212.0255

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2184 -5.2725 0.0 0
M  V30 2 C 3.9138 -4.5193 0.0 0
M  V30 3 O 2.6092 -5.2725 0.0 0
M  V30 4 C 3.9138 -3.0128 0.0 0
M  V30 5 O 2.7166 -2.1488 0.0 0
M  V30 6 C 5.2184 -2.2596 0.0 0
M  V30 7 C 2.6092 -0.7532 0.0 0
M  V30 8 O 6.523 -3.0128 0.0 0
M  V30 9 C 5.2184 -0.7532 0.0 0
M  V30 10 O 1.29 -0.1343 0.0 0
M  V30 11 C 3.9138 0.0 0.0 0
M  V30 12 O 6.523 0.0 0.0 0
M  V30 13 C 0.0 -0.7532 0.0 0 CFG=2
M  V30 14 O 3.9138 1.5064 0.0 0
M  V30 15 C 1.2634 -1.5736 0.0 0
M  V30 16 C -0.0788 0.7511 0.0 0 CFG=2
M  V30 17 C -1.4063 -1.293 0.0 0
M  V30 18 C 2.3712 -2.648 0.0 0
M  V30 19 C -1.5339 1.141 0.0 0 CFG=1
M  V30 20 C 0.9863 1.8163 0.0 0
M  V30 21 C 1.3567 0.48 0.0 0
M  V30 22 C -2.3544 -0.1223 0.0 0
M  V30 23 C -1.9238 2.5961 0.0 0 CFG=1
M  V30 24 C 0.5964 3.2714 0.0 0
M  V30 25 C -0.8586 3.6613 0.0 0 CFG=2
M  V30 26 C -3.3789 2.986 0.0 0
M  V30 27 C -1.2485 5.1164 0.0 0 CFG=2
M  V30 28 C -3.7688 4.4411 0.0 0
M  V30 29 C -2.7036 5.5063 0.0 0
M  V30 30 C -0.1833 6.1816 0.0 0
M  V30 31 C 0.2065 4.7265 0.0 0
M  V30 32 C -3.0935 6.9614 0.0 0
M  V30 33 C -0.5732 7.6368 0.0 0
M  V30 34 C -2.0283 8.0266 0.0 0
M  V30 35 C 0.2472 8.9002 0.0 0
M  V30 36 O -2.1071 9.531 0.0 0
M  V30 37 N -0.7007 10.0709 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 1 17 22
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 27 25
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 27 31 CFG=1
M  V30 31 2 29 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 2 35 37
M  V30 37 1 9 11
M  V30 38 1 19 22 CFG=1
M  V30 39 1 25 24 CFG=1
M  V30 40 1 28 29
M  V30 41 2 33 34
M  V30 42 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 16 19 23 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejUXA@@BPDBNIMKL\bfbTTrVdrdVQfRdrrRDTRjzFvNAaqIZjjjjnjjjjZijfXLWbRcTFRr@@ !Brk`}EBcN?BljnLcNOQPhSopkJk`jNNu?JLy[diayoRm[dgxWQIJQJGpkQLuDsTRR_a]DsTSM_a]DdgxhQLuDsTRRfGjX^Wpk

>  <Molecule Name>
BTM05297

>  <Molecule Name 2>
BTM05297

>  <InChI>
InChI=1S/C28H35NO8/c1-4-28(36-25-22(32)20(30)21(31)23(35-25)24(33)34)10-8-18-16-6-5-15-11-19-14(13-29-37-19)12-26(15,2)17(16)7-9-27(18,28)3/h1,11,13,16-18,20-23,25,30-32H,5-10,12H2,2-3H3,(H,33,34)/t16-,17+,18+,20?,21?,22?,23?,25?,26+,27+,28+/m1/s1

>  <InChiKey>
QZRFJEIMLRYBHZ-UMOMLQMZSA-N

>  <SMILES>
[C@]12(C(=CC3=C(C1)C=NO3)CC[C@@H]4[C@@H]2CC[C@@]5([C@@](C#C)(OC6OC(C(C(C6O)O)O)C(O)=O)CC[C@H]54)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H35NO8

>  <Major_Isotope_Mass>
513.236267

>  <ALogP>
0.5568

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05297

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
POZRVZJJTULAOH-LHZXLZLDSA-N

>  <Precursor_SMILE>
[C@]12(C(=CC3=C(C1)C=NO3)CC[C@@H]4[C@@H]2CC[C@@]5([C@@](C#C)(O)CC[C@H]54)C)C

>  <Precursor_InChI>
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

>  <Precursor_InChIKey>
POZRVZJJTULAOH-LHZXLZLDSA-N

>  <Precursor_Major_Isotope_Mass>
337.2041

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 N 3.4641 1.5 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 8.6602 2.4999 0.0 0
M  V30 20 C 9.5262 0.9999 0.0 0
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 3.9641 3.366 0.0 0
M  V30 25 C 2.9641 3.366 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 O 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 O -0.866 0.0 0.0 0
M  V30 30 C 0.0 -1.4999 0.0 0
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 O 0.866 -2.0 0.0 0
M  V30 33 C -0.866 -1.9999 0.0 0
M  V30 34 C -2.598 0.0 0.0 0
M  V30 35 C -1.732 -1.4999 0.0 0
M  V30 36 O -0.866 -2.9999 0.0 0
M  V30 37 O -2.598 1.0 0.0 0
M  V30 38 O -3.4641 -0.4999 0.0 0
M  V30 39 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 7 11
M  V30 40 1 14 19
M  V30 41 2 18 21
M  V30 42 1 24 25
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]\EH@BODi@iecolRZVPICHhheEDddhhYkEJheELhfEKDhbna`TXHJbjfjjfjjjZIh@@ !Bu{u~O}\BbKwWo]^}bOq~Owx?u?sW@hb}bKvHo]^}_`CWoWx?b@KW?Gx?upI}u?sW_`CWo]\BMwu~`M\BbOrw?M]}_hC~@Gx?upKW@`

>  <Molecule Name>
BTM05298

>  <Molecule Name 2>
BTM05298

>  <InChI>
InChI=1S/C25H30FN3O10/c1-10-8-28(6-5-27-10)16-14(26)7-12-15(21(16)37-2)29(11-3-4-11)9-13(17(12)30)24(36)39-25-20(33)18(31)19(32)22(38-25)23(34)35/h7,9-11,18-20,22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)

>  <InChiKey>
XHPCDQGFIQZBQL-UHFFFAOYSA-N

>  <SMILES>
COC1=C(N2CCNC(C)C2)C(=CC3=C1N(C=C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=O)C3=O)C5CC5)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H30FN3O10

>  <Major_Isotope_Mass>
551.191522

>  <ALogP>
-0.7217

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05298

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=C(N2CCNC(C)C2)C(=CC3=C1N(C=C(C(O)=O)C3=O)C4CC4)F

>  <Precursor_InChI>
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

>  <Precursor_InChIKey>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
375.1594

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 8.6602 2.4999 0.0 0
M  V30 10 O 6.9282 2.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0 CFG=1
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 7.7942 2.9999 0.0 0
M  V30 16 N 5.1961 1.5 0.0 0
M  V30 17 O 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 10.3923 2.4999 0.0 0
M  V30 20 C 11.2583 0.9999 0.0 0
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 5.1961 2.5 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 5.6961 3.366 0.0 0
M  V30 25 C 4.6961 3.366 0.0 0
M  V30 26 O 3.4641 -1.5 0.0 0
M  V30 27 N 2.598 0.0 0.0 0
M  V30 28 C 1.732 -0.5 0.0 0
M  V30 29 C 0.866 0.0 0.0 0
M  V30 30 O 0.866 1.0 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 13 8
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 13 20 CFG=1
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 18 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 31 1 7 11
M  V30 32 1 14 19
M  V30 33 2 18 21
M  V30 34 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodRJH@BODei@ikg`ICHhheEDddhhYkEJeFEKDhbnahHJbjfjjfibZ@p`@ !Bu{u~O}_|bKwWo]^}bOq~Owx?upKW@hb}bKvHo]^}_`CWoWx?b@KW@gx?upI}upKW_`CWo]\Bu{u~O}\B

>  <Molecule Name>
BTM05299

>  <Molecule Name 2>
BTM05299

>  <InChI>
InChI=1S/C21H25FN4O5/c1-11-9-25(6-5-23-11)18-15(22)7-13-17(20(18)31-2)26(12-3-4-12)10-14(19(13)29)21(30)24-8-16(27)28/h7,10-12,23H,3-6,8-9H2,1-2H3,(H,24,30)(H,27,28)

>  <InChiKey>
FBMTUTOCKLKKLG-UHFFFAOYSA-N

>  <SMILES>
COC1=C(N2CCNC(C)C2)C(=CC3=C1N(C=C(C(=O)NCC(O)=O)C3=O)C4CC4)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H25FN4O5

>  <Major_Isotope_Mass>
432.180898

>  <ALogP>
0.2439

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05299

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

>  <Precursor_SMILE>
COC1=C(N2CCNC(C)C2)C(=CC3=C1N(C=C(C(O)=O)C3=O)C4CC4)F

>  <Precursor_InChI>
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)

>  <Precursor_InChIKey>
XUBOMFCQGDBHNK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
375.1594

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.9462 -10.832 0.0 0
M  V30 2 C -2.4814 -9.4013 0.0 0
M  V30 3 C -1.01 -9.0886 0.0 0
M  V30 4 C -3.488 -8.2834 0.0 0
M  V30 5 C -0.0035 -10.2064 0.0 0
M  V30 6 C -0.5452 -7.6579 0.0 0
M  V30 7 C -3.0231 -6.8528 0.0 0 CFG=1
M  V30 8 O -0.4683 -11.6371 0.0 0
M  V30 9 C -1.5517 -6.54 0.0 0 CFG=1
M  V30 10 C -4.0297 -5.7349 0.0 0
M  V30 11 C -1.0869 -5.1094 0.0 0 CFG=2
M  V30 12 C -0.0803 -6.2273 0.0 0
M  V30 13 C -3.5648 -4.3043 0.0 0
M  V30 14 C -2.0934 -3.9915 0.0 0 CFG=1
M  V30 15 C 0.3844 -4.7966 0.0 0
M  V30 16 C -1.6286 -2.5609 0.0 0 CFG=1
M  V30 17 C 0.8493 -3.366 0.0 0
M  V30 18 C -0.1572 -2.2481 0.0 0 CFG=2
M  V30 19 C -2.3807 -1.2581 0.0 0
M  V30 20 C 0.0 -0.7521 0.0 0 CFG=2
M  V30 21 C 1.2809 -1.918 0.0 0
M  V30 22 C -1.3742 -0.1402 0.0 0
M  V30 23 O 1.3027 0.0 0.0 0
M  V30 24 C 1.2465 -1.3018 0.0 0
M  V30 25 C 2.6054 -0.7521 0.0 0
M  V30 26 O 2.6054 -2.2563 0.0 0
M  V30 27 C 3.9081 0.0 0.0 0
M  V30 28 C 3.9081 -3.0085 0.0 0
M  V30 29 O 3.9081 1.5042 0.0 0
M  V30 30 C 5.2109 -0.7521 0.0 0
M  V30 31 C 3.9081 -4.5127 0.0 0
M  V30 32 C 5.2109 -2.2563 0.0 0
M  V30 33 O 6.5136 0.0 0.0 0
M  V30 34 O 2.6054 -5.2649 0.0 0
M  V30 35 O 5.2109 -5.2649 0.0 0
M  V30 36 O 6.5136 -3.0085 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 4 CFG=3
M  V30 7 1 5 8
M  V30 8 1 9 6
M  V30 9 1 7 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 10 13
M  V30 13 1 14 11
M  V30 14 1 11 15 CFG=3
M  V30 15 1 16 14
M  V30 16 1 15 17
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24 CFG=1
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 7 9
M  V30 37 1 14 13 CFG=1
M  V30 38 1 17 18
M  V30 39 1 20 22
M  V30 40 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 7 9 11 14 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQPI@@@NFic`XT\\bbbRVbTJTtRatRbfTS@ae`TVUUwsSUUUUUUUUUMUUpqAHhkIyHedhLD !Bw]i~GMvE`mk]vmwZ`hW]a]vEw]i~GMwZwXU~GMwZw]i~GHLi`qZusQVbw]ib@MvE_jO]vmuE_ap}QWxcw]h}v`JEwTW]QP

>  <Molecule Name>
BTM05300

>  <Molecule Name 2>
BTM05300

>  <InChI>
InChI=1S/C27H40O9/c1-25-11-13(12-28)18(29)10-14(25)4-5-15-16(25)6-8-26(2)17(15)7-9-27(26,3)36-24-21(32)19(30)20(31)22(35-24)23(33)34/h12,14-17,19-22,24,28,30-32H,4-11H2,1-3H3,(H,33,34)/b13-12-/t14-,15+,16-,17-,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

>  <InChiKey>
KBOIKXZUMRLONJ-NRBQVAIISA-N

>  <SMILES>
[C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)([C@](OC5OC(C(C(C5O)O)O)C(O)=O)(C)CC4)C)CC[C@H]1CC(/C(/C2)=C\O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H40O9

>  <Major_Isotope_Mass>
508.267233

>  <ALogP>
-0.8843

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05300

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICMWWNHDUZJFDW-DHODBPELSA-N

>  <Precursor_SMILE>
[C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)([C@](O)(C)CC4)C)CC[C@H]1CC(\C(\C2)=C/O)=O)C

>  <Precursor_InChI>
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
ICMWWNHDUZJFDW-DHODBPELSA-N

>  <Precursor_Major_Isotope_Mass>
332.2351

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5051 2.8204 0.0 0
M  V30 2 C 3.4997 2.9249 0.0 0
M  V30 3 N 4.0874 2.1159 0.0 0
M  V30 4 N 3.9064 3.8385 0.0 0
M  V30 5 C 5.082 2.2205 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 7 C 4.9009 3.943 0.0 0
M  V30 8 C 5.4887 3.134 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0 CFG=1
M  V30 11 O 5.3076 4.8566 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=1
M  V30 13 O 5.1752 0.2318 0.0 0
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 2 7 11
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPX@DX@IQoASVZ}gRYeYv}vV[YYsUfcZjZZjjjjfjbTTijV`@ !BbOq~@Hb}bOsW?Hc|bKvOc]F@bKuKa@QTgr[_tXwPDqc_tTuODyc_L]KPosFMcqNXdy`lq}|qwsD

>  <Molecule Name>
BTM05301

>  <Molecule Name 2>
BTM05301

>  <InChI>
InChI=1S/C15H20N2O12/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(28-12)3-27-14-10(23)7(20)8(21)11(29-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,16,18,26)/t4-,6-,7?,8?,9+,10?,11?,12-,14?/m1/s1

>  <InChiKey>
XIHBPXSWFMCKFM-QJAAAJOKSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O12

>  <Major_Isotope_Mass>
420.101624

>  <ALogP>
-2.6348

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05301

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.1923 1.486 0.0 0
M  V30 2 C 7.0739 0.2724 0.0 0
M  V30 3 N 6.4638 -1.0978 0.0 0
M  V30 4 N 8.5657 0.4292 0.0 0
M  V30 5 C 7.3455 -2.3113 0.0 0
M  V30 6 C 4.972 -1.2546 0.0 0 CFG=2
M  V30 7 C 9.4474 -0.7842 0.0 0
M  V30 8 C 8.8373 -2.1545 0.0 0
M  V30 9 O 3.9683 -0.1398 0.0 0
M  V30 10 C 4.222 -2.5536 0.0 0 CFG=1
M  V30 11 O 10.9392 -0.6274 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0 CFG=1
M  V30 13 O 4.8321 -3.9239 0.0 0
M  V30 14 C 2.7548 -2.2417 0.0 0 CFG=1
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 O 1.6401 -3.2454 0.0 0
M  V30 17 O 1.299 1.5 0.0 0
M  V30 18 C 1.952 -4.7127 0.0 0
M  V30 19 O 3.3786 -5.1762 0.0 0
M  V30 20 C 0.8373 -5.7163 0.0 0
M  V30 21 C 3.6904 -6.6434 0.0 0
M  V30 22 O -0.5892 -5.2528 0.0 0
M  V30 23 C 1.1491 -7.1836 0.0 0
M  V30 24 C 5.117 -7.1069 0.0 0
M  V30 25 C 2.5757 -7.6471 0.0 0
M  V30 26 O 0.0344 -8.1873 0.0 0
M  V30 27 O 6.2317 -6.1032 0.0 0
M  V30 28 O 5.4289 -8.5741 0.0 0
M  V30 29 O 2.8876 -9.1143 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 2 7 11
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPX@DX@IQoASVZ}gRYeYv}^V[YYsUfcZjZZjjjjfjbTTijV`@ !B_`CW?H`B_`CWoWx@bOsQwp?RbOr_FQg@R}mMc}~Nw}EMtBshWpzMtAOGSY@lfE|Nwpz@LXwPc]@

>  <Molecule Name>
BTM05302

>  <Molecule Name 2>
BTM05302

>  <InChI>
InChI=1S/C15H20N2O12/c18-3-4-10(9(23)12(27-4)17-2-1-5(19)16-15(17)26)28-14-8(22)6(20)7(21)11(29-14)13(24)25/h1-2,4,6-12,14,18,20-23H,3H2,(H,24,25)(H,16,19,26)/t4-,6?,7?,8?,9+,10-,11?,12-,14?/m1/s1

>  <InChiKey>
CIIVFCKXPGENDL-PPLUKQNCSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O12

>  <Major_Isotope_Mass>
420.101624

>  <ALogP>
-2.6348

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05302

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3786 -5.1762 0.0 0
M  V30 2 C 1.952 -4.7127 0.0 0
M  V30 3 N 1.6401 -3.2454 0.0 0
M  V30 4 N 0.8373 -5.7163 0.0 0
M  V30 5 C 0.2135 -2.7819 0.0 0
M  V30 6 C 2.7548 -2.2417 0.0 0 CFG=2
M  V30 7 C -0.5892 -5.2528 0.0 0
M  V30 8 C -0.9011 -3.7856 0.0 0
M  V30 9 O 4.222 -2.5536 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0 CFG=1
M  V30 11 O -1.704 -6.2565 0.0 0
M  V30 12 C 4.972 -1.2546 0.0 0 CFG=1
M  V30 13 O 1.299 0.0 0.0 0
M  V30 14 C 3.9683 -0.1398 0.0 0 CFG=1
M  V30 15 C 6.4638 -1.0978 0.0 0
M  V30 16 C 1.299 1.4999 0.0 0
M  V30 17 O 4.2802 1.3273 0.0 0
M  V30 18 O 7.0739 0.2724 0.0 0
M  V30 19 O 2.598 2.2499 0.0 0
M  V30 20 C 0.0 2.25 0.0 0
M  V30 21 C 2.598 3.75 0.0 0
M  V30 22 O -1.299 1.5 0.0 0
M  V30 23 C 0.0 3.75 0.0 0
M  V30 24 C 3.8971 4.4999 0.0 0
M  V30 25 C 1.299 4.5 0.0 0
M  V30 26 O -1.299 4.5 0.0 0
M  V30 27 O 5.1961 3.7499 0.0 0
M  V30 28 O 3.8971 6.0 0.0 0
M  V30 29 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 2 7 11
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=1
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkPX@DX@IQ`qSVZ}grJJIJKJYIJEQSJIgMVZMjiijjjjjZjIQRfiZ@@ !B_`CW?H`B_`CWoWx@b@KQwp?Rb@J_FQg@R}mMcv?jwx{_t[oKfRAozhQTG~k[Ryd`f\CFgv?j[~h

>  <Molecule Name>
BTM05303

>  <Molecule Name 2>
BTM05303

>  <InChI>
InChI=1S/C15H20N2O12/c18-3-4-6(20)10(12(27-4)17-2-1-5(19)16-15(17)26)28-14-9(23)7(21)8(22)11(29-14)13(24)25/h1-2,4,6-12,14,18,20-23H,3H2,(H,24,25)(H,16,19,26)/t4-,6-,7?,8?,9?,10+,11?,12-,14?/m1/s1

>  <InChiKey>
BUIKRKNWBHMTHG-KJNCDOFMSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](OC3OC(C(O)=O)C(C(C3O)O)O)[C@H](O)[C@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H20N2O12

>  <Major_Isotope_Mass>
420.101624

>  <ALogP>
-2.6348

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05303

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O -1.4894 -2.6159 0.0 0
M  V30 15 C -2.9839 0.1816 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0
M  V30 17 O -2.3961 0.9906 0.0 0
M  V30 18 N -3.9784 0.2861 0.0 0
M  V30 19 C -4.1595 -1.4363 0.0 0
M  V30 20 C -4.5662 -0.5228 0.0 0
M  V30 21 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 10 12
M  V30 22 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmQJ@CQ`cANJlDh@cIICeDhlihmiZSeZjjjifZHrBdej@@ !Bva|O[PBNd~cLipBNeCo|bEARSUA@FPb}AIQ~opa|M{tHoPb}BGpHoP

>  <Molecule Name>
BTM05304

>  <Molecule Name 2>
BTM05304

>  <InChI>
InChI=1S/C9H12N2O9S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

>  <InChiKey>
OURDJCBWCJFNTQ-CCXZUQQUSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O9S

>  <Major_Isotope_Mass>
324.026351

>  <ALogP>
-1.0389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05304

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.1214 0.8848 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O 0.4307 -3.1418 0.0 0
M  V30 15 C -2.9839 0.1816 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0
M  V30 17 O -2.3961 0.9906 0.0 0
M  V30 18 N -3.9784 0.2861 0.0 0
M  V30 19 C -4.1595 -1.4363 0.0 0
M  V30 20 C -4.5662 -0.5228 0.0 0
M  V30 21 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmQJ@CQ`cAAJlDh@cIIChhilihmiJSeZjjjifZIRLWEJ@@ !BlFvE{rpXwxz@tURD@e\YpCBMpBYMcx`Bw}FH_Wx@_c~H@h`B_`BH@`

>  <Molecule Name>
BTM05305

>  <Molecule Name 2>
BTM05305

>  <InChI>
InChI=1S/C9H12N2O9S/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H,16,17,18)/t4-,6+,7-,8-/m1/s1

>  <InChiKey>
FGHPUSRMGRTVHL-PXBUCIJWSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O9S

>  <Major_Isotope_Mass>
324.026351

>  <ALogP>
-1.0389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05305

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 N -1.1214 0.8848 0.0 0
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -0.3783 1.554 0.0 0
M  V30 14 C -2.0725 1.1939 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 O 0.5727 1.2449 0.0 0
M  V30 17 N -0.5862 2.5321 0.0 0
M  V30 18 C -2.2804 2.172 0.0 0
M  V30 19 O -0.9016 -3.4249 0.0 0
M  V30 20 C -1.5372 2.8411 0.0 0
M  V30 21 O -1.7451 3.8193 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 2 20 21
M  V30 21 1 9 12
M  V30 22 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmQJ@IA`cAAJ|dh@cIIChhiieDlQZceZjjjfZZIQLgEi@@ !BMh@@Wf?jIi|Yp@?RUHRN`M^}`MF}RM_|_c}RtGx@u{wWoXBN_c?WoP

>  <Molecule Name>
BTM05306

>  <Molecule Name 2>
BTM05306

>  <InChI>
InChI=1S/C9H12N2O9S/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H,16,17,18)/t4-,6-,7+,8-/m1/s1

>  <InChiKey>
PNJZVAAGZNJHDA-CCXZUQQUSA-N

>  <SMILES>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]1CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H12N2O9S

>  <Major_Isotope_Mass>
324.026351

>  <ALogP>
-1.0389

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05306

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_SMILE>
O1[C@@H](N2C(=O)NC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1CO

>  <Precursor_InChI>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1

>  <Precursor_InChIKey>
DRTQHJPVMGBUCF-CCXZUQQUSA-N

>  <Precursor_Major_Isotope_Mass>
244.0695

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 2.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 Cl 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 P 9.5262 3.9999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 S 9.5262 4.9999 0.0 0
M  V30 20 O 10.3923 4.4999 0.0 0
M  V30 21 C 9.5262 2.9999 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 11.2583 3.9999 0.0 0
M  V30 26 C 8.6602 2.4999 0.0 0
M  V30 27 C 2.598 0.0 0.0 0
M  V30 28 C 9.5262 0.0 0.0 0
M  V30 29 C 12.1243 4.4999 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AJ@CH`]@ljgod\PH``HdbGOAHHrJJIIIZIJJQSYYKJZVLBPPQUULtuUTuL@@@ !B@G{|upJHo]\@_`A~OwxBb@JHo]\@_c}~@m\Bu{wW@Gz}uqY_@GxoePKWOwxBupKWJU~}u{wW@Gx?_c}~@m^}bKwW@m\?_`

>  <Molecule Name>
BTM05307

>  <Molecule Name 2>
BTM05307

>  <InChI>
InChI=1S/C20H28Cl2N3O8PS2/c1-3-32-34(35,4-2)33-15-8-16(12(22)7-11(15)21)36-10-14(19(29)24-9-18(27)28)25-17(26)6-5-13(23)20(30)31/h7-8,13-14H,3-6,9-10,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
GSQPKGYJRMKIFO-UHFFFAOYSA-N

>  <SMILES>
P(=S)(OC1=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)(OCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28Cl2N3O8PS2

>  <Major_Isotope_Mass>
603.043249

>  <ALogP>
0.9476

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05307

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(=S)(OC1=C(C=C(C(=C1)Cl)Cl)Cl)(OCC)CC

>  <Precursor_InChI>
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
331.9361

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 5.9999 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 6.0 0.0 0
M  V30 10 O 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 12.9903 6.75 0.0 0
M  V30 13 P 9.0932 9.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 S 10.3923 9.75 0.0 0
M  V30 17 O 9.0932 10.5 0.0 0
M  V30 18 C 7.7942 8.25 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 C 7.7942 11.25 0.0 0
M  V30 23 C 7.7942 6.75 0.0 0
M  V30 24 O 6.4951 1.5 0.0 0
M  V30 25 C 5.1961 -0.75 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 C 7.7942 12.75 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 2.598 -0.75 0.0 0
M  V30 31 O 15.5884 -0.75 0.0 0
M  V30 32 O 14.2894 1.5 0.0 0
M  V30 33 N 2.598 -2.25 0.0 0
M  V30 34 C 1.299 0.0 0.0 0
M  V30 35 O 1.299 1.5 0.0 0
M  V30 36 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AJ@KB`Y@lngod\PH``HtbCOCpHrJJIIIISRISISHkJJVLBPPQUTuMSUTuL@@@ !B_`CW@h`Buwu~@Gx@u?rH@hc|uwu~@Hb}u?q~O{Q{bOss^}]}bKwW_Xb}rb}~O}\B_c~H?M]}uwwW@m\B_c}~@M]}_c?W?@

>  <Molecule Name>
BTM05308

>  <Molecule Name 2>
BTM05308

>  <InChI>
InChI=1S/C20H28Cl2N3O8PS2/c1-3-32-34(35,4-2)33-15-7-12(22)16(8-11(15)21)36-10-14(19(29)24-9-18(27)28)25-17(26)6-5-13(23)20(30)31/h7-8,13-14H,3-6,9-10,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
BUJFHSOTXDQACL-UHFFFAOYSA-N

>  <SMILES>
P(=S)(OC1=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)(OCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28Cl2N3O8PS2

>  <Major_Isotope_Mass>
603.043249

>  <ALogP>
0.9476

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05308

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(=S)(OC1=C(C=C(C(=C1)Cl)Cl)Cl)(OCC)CC

>  <Precursor_InChI>
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
331.9361

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 4.4999 0.0 0
M  V30 2 C 7.7942 3.9999 0.0 0
M  V30 3 C 6.9282 4.4999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 Cl 6.9282 5.4999 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 6.0621 3.0 0.0 0
M  V30 9 S 6.9282 1.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 P 4.3301 3.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 S 4.3301 2.0 0.0 0
M  V30 15 O 3.4641 2.5 0.0 0
M  V30 16 C 4.3301 4.0 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C 5.1961 4.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 N 7.7942 0.0 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 9.5262 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 O 10.3923 -0.5 0.0 0
M  V30 32 O 9.5262 1.0 0.0 0
M  V30 33 N 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 O 0.866 1.0 0.0 0
M  V30 36 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 34 35
M  V30 35 1 34 36
M  V30 36 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebR\AJ@@f`YGJagod\PH`bHDBMOBpHrJJKIIIRJYIQZXiJJVL\PPEUMUTtuTuL@@@ !B_c?W_Xb}u?q~Owx?bKvHoWx?b@KWoXb}Wre~OyTPbOq~O}^}WqZHo]^}bKu~Owx?b@I~Oxb}bKvH?Hc|_c}~@Hb}_c~H@`

>  <Molecule Name>
BTM05309

>  <Molecule Name 2>
BTM05309

>  <InChI>
InChI=1S/C20H28Cl2N3O8PS2/c1-3-32-34(35,4-2)33-15-7-11(21)12(22)8-16(15)36-10-14(19(29)24-9-18(27)28)25-17(26)6-5-13(23)20(30)31/h7-8,13-14H,3-6,9-10,23H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
GVFIAAIICKHRAM-UHFFFAOYSA-N

>  <SMILES>
P(=S)(OC1=C(C=C(C(=C1)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(OCC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28Cl2N3O8PS2

>  <Major_Isotope_Mass>
603.043249

>  <ALogP>
0.9476

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05309

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(=S)(OC1=C(C=C(C(=C1)Cl)Cl)Cl)(OCC)CC

>  <Precursor_InChI>
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3

>  <Precursor_InChIKey>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
331.9361

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 4.5 0.0 0
M  V30 2 N 2.598 3.75 0.0 0
M  V30 3 N 2.598 2.2499 0.0 0
M  V30 4 C 1.299 1.4999 0.0 0
M  V30 5 C 3.8971 1.4999 0.0 0
M  V30 6 O 0.0 2.25 0.0 0
M  V30 7 N 1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0 CFG=1
M  V30 9 C -1.299 0.0 0.0 0 CFG=2
M  V30 10 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 11 O -2.598 -0.7499 0.0 0
M  V30 12 O -1.299 1.5 0.0 0
M  V30 13 O 1.299 -3.0 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 15 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 16 C 1.299 -4.5 0.0 0
M  V30 17 O -1.299 -4.4999 0.0 0
M  V30 18 C -3.8971 -2.9999 0.0 0
M  V30 19 O 0.0 -5.2499 0.0 0
M  V30 20 C 2.598 -5.25 0.0 0
M  V30 21 O -3.8971 -4.4999 0.0 0
M  V30 22 C 0.0 -6.75 0.0 0
M  V30 23 O 3.8971 -4.5 0.0 0
M  V30 24 C 2.598 -6.75 0.0 0
M  V30 25 C -1.299 -7.4999 0.0 0
M  V30 26 C 1.299 -7.5 0.0 0
M  V30 27 O 3.8971 -7.5 0.0 0
M  V30 28 O -2.598 -6.7499 0.0 0
M  V30 29 O -1.299 -8.9999 0.0 0
M  V30 30 O 1.299 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 7 CFG=3
M  V30 8 1 9 8
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 15 11
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 14 15
M  V30 31 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 9 10 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgqX@HHXBbmFBdkU{O_HeEBhhhldidiieEYwYmSUUUUUUTuUNPReKQt@@ !BuwwW@m]}_`A~O}\Buwu~O}\Bu{vH_Wx@u{wW?M\Bu?sW_[]}_hCW@m\BbOrw?M]}_hC~@Gx?upKW?@

>  <Molecule Name>
BTM05310

>  <Molecule Name 2>
BTM05310

>  <InChI>
InChI=1S/C14H23N3O13/c1-17(16-27)14(26)15-4-9(5(19)3(2-18)28-12(4)25)29-13-8(22)6(20)7(21)10(30-13)11(23)24/h3-10,12-13,18-22,25H,2H2,1H3,(H,15,26)(H,23,24)/t3-,4-,5-,6?,7?,8?,9-,10?,12+,13?/m1/s1

>  <InChiKey>
XTZDTUOPKNXZPX-PQHKSXHWSA-N

>  <SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)OC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O13

>  <Major_Isotope_Mass>
441.123088

>  <ALogP>
-3.8257

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05310

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_SMILE>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <Precursor_InChI>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

>  <Precursor_InChIKey>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_Major_Isotope_Mass>
265.0909

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 N 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=1
M  V30 9 C -0.866 0.0 0.0 0 CFG=2
M  V30 10 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 11 O -1.732 -0.4999 0.0 0
M  V30 12 O -0.866 1.0 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 15 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 O -3.4641 -1.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 O -5.1961 -1.4999 0.0 0
M  V30 21 C -4.3301 -2.9999 0.0 0
M  V30 22 C -6.0621 -1.9999 0.0 0
M  V30 23 O -3.4641 -3.4999 0.0 0
M  V30 24 C -5.1961 -3.4999 0.0 0
M  V30 25 C -6.9282 -1.4999 0.0 0
M  V30 26 C -6.0621 -2.9999 0.0 0
M  V30 27 O -5.1961 -4.4999 0.0 0
M  V30 28 O -6.9282 -0.4999 0.0 0
M  V30 29 O -7.7942 -1.9999 0.0 0
M  V30 30 O -6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 7 CFG=3
M  V30 8 1 9 8
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 15 11
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17 CFG=1
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 14 15
M  V30 31 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 9 10 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgqX@HHXBbmF}GKU{O_HeEBhhhbleDhieEYwYmSUUUUUUTuUNPReKQt@@ !BR@IHoT`B_e}~PDb}ROq~PDb}R@IW@gy_R@IHoTb}R@IHoTc|_`CHO\c|oe~H?Gy@rCuHOU\BrOsH@`

>  <Molecule Name>
BTM05311

>  <Molecule Name 2>
BTM05311

>  <InChI>
InChI=1S/C14H23N3O13/c1-17(16-27)14(26)15-4-6(19)5(18)3(29-12(4)25)2-28-13-9(22)7(20)8(21)10(30-13)11(23)24/h3-10,12-13,18-22,25H,2H2,1H3,(H,15,26)(H,23,24)/t3-,4-,5-,6-,7?,8?,9?,10?,12+,13?/m1/s1

>  <InChiKey>
LMLDIPDBJSUJOB-SCBIABINSA-N

>  <SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)COC2OC(C(O)=O)C(C(C2O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O13

>  <Major_Isotope_Mass>
441.123088

>  <ALogP>
-3.8257

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05311

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_SMILE>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <Precursor_InChI>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

>  <Precursor_InChIKey>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_Major_Isotope_Mass>
265.0909

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 N 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=1
M  V30 9 C -0.866 0.0 0.0 0 CFG=2
M  V30 10 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 11 O -1.732 -0.4999 0.0 0
M  V30 12 O -0.866 1.0 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 15 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 C -2.598 -1.9999 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 O -3.4641 -1.4999 0.0 0
M  V30 20 O -2.598 -2.9999 0.0 0
M  V30 21 C -1.732 -4.4999 0.0 0
M  V30 22 C -3.4641 -3.4999 0.0 0
M  V30 23 O -0.866 -4.9999 0.0 0
M  V30 24 C -2.598 -4.9999 0.0 0
M  V30 25 C -4.3301 -2.9999 0.0 0
M  V30 26 C -3.4641 -4.4999 0.0 0
M  V30 27 O -2.598 -5.9999 0.0 0
M  V30 28 O -4.3301 -1.9999 0.0 0
M  V30 29 O -5.1961 -3.4999 0.0 0
M  V30 30 O -4.3301 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 7 CFG=3
M  V30 8 1 9 8
M  V30 9 1 10 8
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 15 11
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17 CFG=1
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 14 15
M  V30 31 1 24 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 8 9 10 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgqX@HHXBbmF|gKU{O_HeEBhhhbdeLhieEYwYmSUUUUUUTuUNPReKQt@@ !BR@KHoT`B_e}~PLb}R@I~PDb}R@JW@gy_R@IHo\b}R@IH@gy@o`CHOTc|_e~H?Gy@rCuHOU_|ROsH@`

>  <Molecule Name>
BTM05312

>  <Molecule Name 2>
BTM05312

>  <InChI>
InChI=1S/C14H23N3O13/c1-17(16-27)14(26)15-4-5(19)9(3(2-18)28-12(4)25)29-13-8(22)6(20)7(21)10(30-13)11(23)24/h3-10,12-13,18-22,25H,2H2,1H3,(H,15,26)(H,23,24)/t3-,4-,5-,6?,7?,8?,9-,10?,12+,13?/m1/s1

>  <InChiKey>
ZIBIKJWUENFJLY-PQHKSXHWSA-N

>  <SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](OC2OC(C(O)=O)C(C(C2O)O)O)[C@H](O[C@@H]1O)CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H23N3O13

>  <Major_Isotope_Mass>
441.123088

>  <ALogP>
-3.8257

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05312

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_SMILE>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <Precursor_InChI>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

>  <Precursor_InChIKey>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_Major_Isotope_Mass>
265.0909

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 1.4999 0.0 0
M  V30 2 O 9.1602 0.6339 0.0 0
M  V30 3 O 8.1602 2.366 0.0 0
M  V30 4 O 7.7942 0.9999 0.0 0
M  V30 5 O 9.5262 1.9999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0 CFG=1
M  V30 8 O 5.1961 1.4999 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0 CFG=1
M  V30 10 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 13 O 3.4641 1.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0 CFG=1
M  V30 15 O 5.1961 -1.5 0.0 0
M  V30 16 N 3.4641 -0.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 O 2.598 1.0 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 N 0.866 0.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ffmpj@OIsAFB\TYtZ`BLddNTRbfvTtVkKUUUUSTuFPTdmRt@@ !BmGos^xc|upJHoXc|bGu~@Hc|u?rH@ha}_`A~@Hc|bKu~Oxc|bKu~@Hc|

>  <Molecule Name>
BTM05313

>  <Molecule Name 2>
BTM05313

>  <InChI>
InChI=1S/C8H15N3O10S/c1-11(10-16)8(15)9-4-6(13)5(12)3(21-7(4)14)2-20-22(17,18)19/h3-7,12-14H,2H2,1H3,(H,9,15)(H,17,18,19)/t3-,4-,5-,6-,7+/m1/s1

>  <InChiKey>
GTMYUUYWBHKQPI-GKHCUFPYSA-N

>  <SMILES>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H15N3O10S

>  <Major_Isotope_Mass>
345.047815

>  <ALogP>
-2.2298

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05313

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_SMILE>
[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O

>  <Precursor_InChI>
InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

>  <Precursor_InChIKey>
ZSJLQEPLLKMAKR-GKHCUFPYSA-N

>  <Precursor_Major_Isotope_Mass>
265.0909

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi@J@BTxiw`qADYEEBheELhmVjZjjij@@ !Bu{wW?Gx?u{u~@M_|mwu~`M\BbOrw?M]}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM05314

>  <Molecule Name 2>
BTM05314

>  <InChI>
InChI=1S/C9H13ClO8/c1-2(10)8(16)18-9-5(13)3(11)4(12)6(17-9)7(14)15/h2-6,9,11-13H,1H3,(H,14,15)

>  <InChiKey>
FENOPMYPJZYVMO-UHFFFAOYSA-N

>  <SMILES>
CC(Cl)C(OC1OC(C(O)C(O)C1O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13ClO8

>  <Major_Isotope_Mass>
284.029895

>  <ALogP>
-1.4035

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05314

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

>  <Precursor_InChIKey>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.9978

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 O 10.3923 -0.5 0.0 0
M  V30 8 O 9.5262 1.0 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.7942 3.0 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 O 8.6602 2.5 0.0 0
M  V30 21 O 7.7942 4.0 0.0 0
M  V30 22 N 1.732 -1.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ficpJ@AFjsfkYKtX@cIEDihUEMdeEKJjZifjfi`@@ !BbOsW?Ha}_`CW_Wx?bOsW?Gx?uwwW_Xa}_c?W?Gx?uwvH_]_|bOq~Owx@uwu~O}_|

>  <Molecule Name>
BTM05315

>  <Molecule Name 2>
BTM05315

>  <InChI>
InChI=1S/C13H21N3O8S/c1-6(12(21)22)25-5-8(11(20)15-4-10(18)19)16-9(17)3-2-7(14)13(23)24/h6-8H,2-5,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)

>  <InChiKey>
NQKLDKVTQVKBRH-UHFFFAOYSA-N

>  <SMILES>
CC(C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H21N3O8S

>  <Major_Isotope_Mass>
379.104936

>  <ALogP>
-3.0117

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05315

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

>  <Precursor_InChIKey>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.9978

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0 CFG=2
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
defL`JHYBHrJJEJUMSQE@@ !B_`CW@h`B_`CW_]_|uwu~O}_|

>  <Molecule Name>
BTM05316

>  <Molecule Name 2>
BTM05316

>  <InChI>
InChI=1S/C5H8ClNO3/c1-3(6)5(10)7-2-4(8)9/h3H,2H2,1H3,(H,7,10)(H,8,9)

>  <InChiKey>
UBXUBYOEZMEUPZ-UHFFFAOYSA-N

>  <SMILES>
CC(Cl)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H8ClNO3

>  <Major_Isotope_Mass>
165.019271

>  <ALogP>
-0.4379

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05316

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_SMILE>
CC(Cl)C(O)=O

>  <Precursor_InChI>
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

>  <Precursor_InChIKey>
GAWAYYRQGQZKCR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
107.9978

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 -4.5 0.0 0
M  V30 2 O 7.2451 -5.799 0.0 0
M  V30 3 O 7.9951 -4.4999 0.0 0
M  V30 4 C 6.4951 -3.0 0.0 0
M  V30 5 C 5.1961 -5.25 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 5.1961 -6.75 0.0 0
M  V30 9 N 9.0932 -3.0 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 10.3923 -2.25 0.0 0
M  V30 13 C 6.4951 0.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 O 11.6913 -3.0 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 O 6.4951 1.5 0.0 0
M  V30 18 O 3.8971 1.5 0.0 0
M  V30 19 N 2.598 -0.75 0.0 0
M  V30 20 C 12.9903 -2.25 0.0 0
M  V30 21 O 9.0932 0.0 0.0 0
M  V30 22 C 11.6913 0.0 0.0 0
M  V30 23 C 5.1961 2.25 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 14.2894 -3.0 0.0 0
M  V30 26 C 12.9903 -0.75 0.0 0
M  V30 27 O 11.6913 1.5 0.0 0
M  V30 28 C 0.0 -0.75 0.0 0
M  V30 29 O 14.2894 -4.5 0.0 0
M  V30 30 O 15.5884 -2.25 0.0 0
M  V30 31 O 14.2894 0.0 0.0 0
M  V30 32 N -1.3703 -0.1398 0.0 0
M  V30 33 C -0.1567 -2.2417 0.0 0
M  V30 34 C -2.374 -1.2546 0.0 0
M  V30 35 C -1.6821 1.3273 0.0 0
M  V30 36 C -1.624 -2.5536 0.0 0
M  V30 37 C -3.1087 1.7908 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 11 13
M  V30 38 1 22 26
M  V30 39 1 34 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\EH@ADohDG@hbeckg`@cIICDhldheDhlilhmKEeCJih\UhJBJijjjfjjb`@@ !B@DDvwr[@[zW[UFCjFY}oiR[@IlC[UFCjXNioiR[@IlBDRr[@NuQ`zcmTvuQ`zf~eIl@fpB[@FY?[UMmTtEIKAMF@bKw|bHc|

>  <Molecule Name>
BTM05317

>  <Molecule Name 2>
BTM05317

>  <InChI>
InChI=1S/C23H35N3O10S/c1-4-26-8-6-7-12(26)11-24-21(30)13-9-16(37(33,34)5-2)14(10-15(13)35-3)25-22-19(29)17(27)18(28)20(36-22)23(31)32/h9-10,12,17-20,22,25,27-29H,4-8,11H2,1-3H3,(H,24,30)(H,31,32)

>  <InChiKey>
FUBWGDGNGOEIIE-UHFFFAOYSA-N

>  <SMILES>
C=1(S(=O)(=O)CC)C=C(C(NCC2CCCN2CC)=O)C(=CC1NC3OC(C(O)C(O)C3O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H35N3O10S

>  <Major_Isotope_Mass>
545.204315

>  <ALogP>
-1.5909

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05317

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(S(=O)(=O)CC)C=C(C(NCC2CCCN2CC)=O)C(=CC1N)OC

>  <Precursor_InChI>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

>  <Precursor_InChIKey>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.1722

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4952 -4.5 0.0 0
M  V30 2 O 7.2451 -5.799 0.0 0
M  V30 3 O 7.9951 -4.4999 0.0 0
M  V30 4 C 6.4952 -3.0 0.0 0
M  V30 5 C 5.1961 -5.25 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 5.1961 -6.75 0.0 0
M  V30 9 N 9.0932 -3.0 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 10.3923 -2.25 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0
M  V30 15 O 10.3923 -0.75 0.0 0
M  V30 16 C 11.6913 -3.0 0.0 0
M  V30 17 O 6.4952 1.5 0.0 0
M  V30 18 O 3.8971 1.5 0.0 0
M  V30 19 N 2.598 -0.75 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 C 0.0 -0.75 0.0 0 CFG=2
M  V30 23 N -1.3703 -0.1398 0.0 0
M  V30 24 C -0.1567 -2.2417 0.0 0
M  V30 25 C -2.374 -1.2546 0.0 0
M  V30 26 C -1.6821 1.3273 0.0 0
M  V30 27 C -1.624 -2.5536 0.0 0
M  V30 28 C -3.1087 1.7908 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 22 21 CFG=1
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 26 28
M  V30 28 1 11 13
M  V30 29 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcwqR@AI[AC`q@DYIHXeEdeDh]eEEeFFmZB`bZZjjhhUh@@ !BouxI@Ae_hNhDr~~eIdB`zae_FU|Dr~~e{zTYWzCjFU|{eAe_ALooiQe_StvTnxx?M?q}Ms]}

>  <Molecule Name>
BTM05318

>  <Molecule Name 2>
BTM05318

>  <InChI>
InChI=1S/C19H29N3O5S/c1-5-22-9-7-8-14(22)12-20-19(24)15-10-18(28(25,26)6-2)16(21-13(3)23)11-17(15)27-4/h10-11,14H,5-9,12H2,1-4H3,(H,20,24)(H,21,23)

>  <InChiKey>
TZHSSRWFKSJDMQ-UHFFFAOYSA-N

>  <SMILES>
C=1(S(=O)(=O)CC)C=C(C(NCC2CCCN2CC)=O)C(=CC1NC(=O)C)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N3O5S

>  <Major_Isotope_Mass>
411.182792

>  <ALogP>
-0.1224

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05318

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(S(=O)(=O)CC)C=C(C(NCC2CCCN2CC)=O)C(=CC1N)OC

>  <Precursor_InChI>
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)

>  <Precursor_InChIKey>
NTJOBXMMWNYJFB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
369.1722

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 N 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 4.3301 -2.0 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 N -1.732 -0.4999 0.0 0
M  V30 15 N -0.866 1.0 0.0 0
M  V30 16 N -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -1.732 1.5 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 O -1.732 2.5 0.0 0
M  V30 21 C -2.598 1.0 0.0 0
M  V30 22 C -2.598 3.0 0.0 0
M  V30 23 O -2.598 0.0 0.0 0
M  V30 24 C -3.4641 1.5 0.0 0
M  V30 25 C -2.598 4.0 0.0 0
M  V30 26 C -3.4641 2.5 0.0 0
M  V30 27 O -4.3301 1.0 0.0 0
M  V30 28 O -1.732 4.5 0.0 0
M  V30 29 O -3.4641 4.5 0.0 0
M  V30 30 O -4.3301 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 16 17
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgXJ@LDEYwf\ru^swADYDeDhThhdlieELhoA{Njej@`jjjfb@@ !BbGvH?Ha}_c~H@m^}_`BH_Xc|bGvH?Gx?bKu~@Hb}_c~H@ha}bGu~@Hc|u?rH?Ha}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM05319

>  <Molecule Name 2>
BTM05319

>  <InChI>
InChI=1S/C15H21ClN6O8/c1-6-17-4-7(5-18-15(28)22(21-29)3-2-16)12(19-6)20-13-10(25)8(23)9(24)11(30-13)14(26)27/h4,8-11,13,23-25H,2-3,5H2,1H3,(H,18,28)(H,26,27)(H,17,19,20)

>  <InChiKey>
HANZKFCASWIYSK-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(CNC(N(N=O)CCCl)=O)=CN=C1C)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21ClN6O8

>  <Major_Isotope_Mass>
448.110939

>  <ALogP>
-1.3053

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05319

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(CNC(N(N=O)CCCl)=O)=CN=C1C)N

>  <Precursor_InChI>
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

>  <Precursor_InChIKey>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0788

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 9.5262 0.0 0.0 0
M  V30 6 N 5.1961 -0.5 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 N 10.3923 -0.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 N 6.9282 1.5 0.0 0
M  V30 12 N 10.3923 -1.4999 0.0 0
M  V30 13 C 11.2583 0.0 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 6.9282 2.5 0.0 0
M  V30 17 O 11.2583 -1.9999 0.0 0
M  V30 18 O 11.2583 1.0 0.0 0
M  V30 19 N 12.1243 -0.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 12.9903 0.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 C 13.8564 -0.5 0.0 0
M  V30 27 N 1.732 -1.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 C 13.8564 -1.5 0.0 0
M  V30 30 C 14.7224 0.0 0.0 0
M  V30 31 O 0.866 1.0 0.0 0
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 33 N 14.7224 -2.0 0.0 0
M  V30 34 N 12.9903 -2.0 0.0 0
M  V30 35 N 15.5884 -0.5 0.0 0
M  V30 36 C 15.5884 -1.5 0.0 0
M  V30 37 C 16.4544 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 2 33 36
M  V30 36 1 36 37
M  V30 37 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejZYAH@JNEMDe`XTYK@hnago`@cIDeDeEELeLbeDhYhhbT\ZjjZfejij`X``@@ !BbOsW?Ha}u{vH?Gx?u?q~@M^}bGu~@M^}u?rH@h`Bu?q~O}_|_`BH_]^}bOq~Ox`Bu?rH_Wx@u{u~@M_|b@KW?Gx?u?q~@M_|

>  <Molecule Name>
BTM05320

>  <Molecule Name 2>
BTM05320

>  <InChI>
InChI=1S/C19H29N9O8S/c1-10-22-6-11(16(21)25-10)7-24-19(35)28(27-36)4-5-37-9-13(17(32)23-8-15(30)31)26-14(29)3-2-12(20)18(33)34/h6,12-13H,2-5,7-9,20H2,1H3,(H,23,32)(H,24,35)(H,26,29)(H,30,31)(H,33,34)(H2,21,22,25)

>  <InChiKey>
FDPOAKFLHCRUTR-UHFFFAOYSA-N

>  <SMILES>
N1=C(C(CNC(N(N=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=O)=CN=C1C)N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N9O8S

>  <Major_Isotope_Mass>
543.18598

>  <ALogP>
-3.2178

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05320

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1=C(C(CNC(N(N=O)CCCl)=O)=CN=C1C)N

>  <Precursor_InChI>
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

>  <Precursor_InChIKey>
VFEDRRNHLBGPNN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
272.0788

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 N 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 6.4951 1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 6.4951 -2.9999 0.0 0
M  V30 8 C 9.0932 -3.0 0.0 0
M  V30 9 N 7.7942 2.2499 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 6.4951 -4.4999 0.0 0
M  V30 13 C 9.0932 -4.5 0.0 0
M  V30 14 C 7.7942 3.75 0.0 0
M  V30 15 C 5.1961 3.75 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 N 5.3804 -5.5036 0.0 0
M  V30 18 C 7.7942 -5.25 0.0 0
M  V30 19 C 6.4951 4.5 0.0 0
M  V30 20 O 2.598 -2.25 0.0 0
M  V30 21 O 1.299 0.0 0.0 0
M  V30 22 C 5.9905 -6.874 0.0 0
M  V30 23 N 7.4823 -6.7172 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C 5.2405 -8.173 0.0 0
M  V30 26 C 8.486 -7.8319 0.0 0
M  V30 27 O -1.299 0.0 0.0 0
M  V30 28 C 0.0 -2.2499 0.0 0
M  V30 29 N 3.7405 -8.173 0.0 0
M  V30 30 C -2.598 -0.7499 0.0 0
M  V30 31 O 1.299 -3.0 0.0 0
M  V30 32 C -1.299 -2.9999 0.0 0
M  V30 33 C 2.9905 -9.472 0.0 0
M  V30 34 C -3.8971 0.0 0.0 0
M  V30 35 C -2.598 -2.2499 0.0 0
M  V30 36 O -1.299 -4.4999 0.0 0
M  V30 37 C 1.4905 -9.472 0.0 0
M  V30 38 C 3.7405 -10.7711 0.0 0
M  V30 39 O -3.8971 1.5 0.0 0
M  V30 40 O -5.1961 -0.7499 0.0 0
M  V30 41 O -3.8971 -2.9999 0.0 0
M  V30 42 C 0.7405 -10.7711 0.0 0
M  V30 43 C 2.9905 -12.0701 0.0 0
M  V30 44 C 1.4905 -12.0701 0.0 0
M  V30 45 C 0.7405 -13.3692 0.0 0
M  V30 46 N -0.7594 -13.3692 0.0 0
M  V30 47 N 1.4905 -14.6682 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 2 34 39
M  V30 39 1 34 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 2 38 43
M  V30 43 2 42 44
M  V30 44 1 44 45
M  V30 45 2 45 46
M  V30 46 1 45 47
M  V30 47 1 13 18
M  V30 48 1 15 19
M  V30 49 1 22 23
M  V30 50 1 32 35
M  V30 51 1 43 44
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\~I@@DA@fckWPLbeglV^Q\bbbbbRRRftRJRbrbTrbbrnTLb\RjZ~QUuZh@`B`YjjjjhF`I`h@@@ !B_e}HoU^}_e}H?E_|_e}HoU^}RKuWoU^}_m}~wtc|kqi~Wu^}_dAHo^MGkrUH?E}~iR}~@L`}oTcH?Ky_bOq__gy@rCuHO[uHoU]W@l`BrOs__m}~oU]__kuWoT`

>  <Molecule Name>
BTM05321

>  <Molecule Name 2>
BTM05321

>  <InChI>
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(43)38(21-4-2-3-12-34-21)13-11-23(39)46-31-26(42)24(40)25(41)27(47-31)30(44)45/h2-10,12,14,24-27,31,35,40-42H,11,13,15H2,1H3,(H3,32,33)(H,44,45)

>  <InChiKey>
CSZFDMHIDSUHPI-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCC(OC1OC(C(O)C(O)C1O)C(O)=O)=O)C=2N=CC=CC2)C3=CC=4N=C(N(C4C=C3)C)CNC5=CC=C(C=C5)C(N)=N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H33N7O9

>  <Major_Isotope_Mass>
647.233976

>  <ALogP>
0.5794

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05321

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBSJFWOBGCMAKL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCC(O)=O)C=1N=CC=CC1)C2=CC=3N=C(N(C3C=C2)C)CNC4=CC=C(C=C4)C(N)=N

>  <Precursor_InChI>
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

>  <Precursor_InChIKey>
YBSJFWOBGCMAKL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.2018

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 0.0 0.0 0
M  V30 2 C 10.3923 -0.75 0.0 0
M  V30 3 N 9.0932 0.0 0.0 0
M  V30 4 C 10.3923 -2.25 0.0 0
M  V30 5 C 9.0932 1.5 0.0 0
M  V30 6 C 7.7942 -0.75 0.0 0
M  V30 7 C 9.0932 -2.9999 0.0 0
M  V30 8 C 11.6913 -2.9999 0.0 0
M  V30 9 N 10.3923 2.2499 0.0 0
M  V30 10 C 7.7942 2.25 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 9.0932 -4.5 0.0 0
M  V30 13 C 11.6913 -4.4999 0.0 0
M  V30 14 C 10.3923 3.7499 0.0 0
M  V30 15 C 7.7942 3.75 0.0 0
M  V30 16 C 5.1961 -0.75 0.0 0
M  V30 17 N 7.9785 -5.5036 0.0 0
M  V30 18 C 10.3923 -5.25 0.0 0
M  V30 19 C 9.0932 4.5 0.0 0
M  V30 20 O 5.1961 -2.25 0.0 0
M  V30 21 N 3.8971 0.0 0.0 0
M  V30 22 C 8.5886 -6.874 0.0 0
M  V30 23 N 10.0804 -6.7172 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 7.8386 -8.173 0.0 0
M  V30 26 C 11.0841 -7.8319 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 N 6.3386 -8.173 0.0 0
M  V30 29 O 1.299 1.5 0.0 0
M  V30 30 O 0.0 -0.75 0.0 0
M  V30 31 C 5.5886 -9.472 0.0 0
M  V30 32 C 4.0886 -9.472 0.0 0
M  V30 33 C 6.3386 -10.7711 0.0 0
M  V30 34 C 3.3386 -10.7711 0.0 0
M  V30 35 C 5.5886 -12.0701 0.0 0
M  V30 36 C 4.0886 -12.0701 0.0 0
M  V30 37 C 3.3386 -13.3692 0.0 0
M  V30 38 N 1.8386 -13.3692 0.0 0
M  V30 39 N 4.0886 -14.6682 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 13 18
M  V30 40 1 15 19
M  V30 41 1 22 23
M  V30 42 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUQB@@DA@bfmjVPLcklbbbbbRRRftRJRVbLRVTLb\RjZQqZh@`B`YjjZ@BXH@@@ !B_c~Ho]^}_c~H@m\B_c~Ho]^}bKwWo]^}_c}~Ox`B[~i~O}^}_`BHo^OG[zVH?C}~iV~Ho[wW_c~H?C}~_Xb}us}~Owz}us}~oXb}up

>  <Molecule Name>
BTM05322

>  <Molecule Name 2>
BTM05322

>  <InChI>
InChI=1S/C27H28N8O4/c1-34-21-10-7-18(14-20(21)33-23(34)15-31-19-8-5-17(6-9-19)26(28)29)27(39)35(22-4-2-3-12-30-22)13-11-24(36)32-16-25(37)38/h2-10,12,14,31H,11,13,15-16H2,1H3,(H3,28,29)(H,32,36)(H,37,38)

>  <InChiKey>
JHSZOXWXDDUXKM-UHFFFAOYSA-N

>  <SMILES>
O=C(N(CCC(=O)NCC(O)=O)C=1N=CC=CC1)C2=CC=3N=C(N(C3C=C2)C)CNC4=CC=C(C=C4)C(N)=N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H28N8O4

>  <Major_Isotope_Mass>
528.223351

>  <ALogP>
1.545

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05322

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YBSJFWOBGCMAKL-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C(N(CCC(O)=O)C=1N=CC=CC1)C2=CC=3N=C(N(C3C=C2)C)CNC4=CC=C(C=C4)C(N)=N

>  <Precursor_InChI>
InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)

>  <Precursor_InChIKey>
YBSJFWOBGCMAKL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.2018

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 1.4999 0.0 0
M  V30 2 C 0.866 0.9999 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 0.0 1.5 0.0 0
M  V30 5 C 0.0485 -0.4719 0.0 0 CFG=2
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 C 0.0 2.5 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 9 C -0.866 0.0 0.0 0
M  V30 10 C -1.732 1.4999 0.0 0
M  V30 11 C -0.866 2.9999 0.0 0
M  V30 12 C 0.8553 -2.0179 0.0 0
M  V30 13 C -1.2085 -2.1319 0.0 0
M  V30 14 C -2.0175 -0.7306 0.0 0
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 O 1.7316 -1.5362 0.0 0
M  V30 17 O 0.8344 -3.0177 0.0 0
M  V30 18 N -1.104 -1.1374 0.0 0
M  V30 19 C -2.1866 -2.3398 0.0 0
M  V30 20 C -2.6866 -1.4738 0.0 0
M  V30 21 C 1.6898 -3.5357 0.0 0
M  V30 22 C -0.3359 -0.6939 0.0 0
M  V30 23 O 1.6689 -4.5355 0.0 0
M  V30 24 C 2.5661 -3.0539 0.0 0
M  V30 25 C 2.5243 -5.0535 0.0 0
M  V30 26 O 2.587 -2.0542 0.0 0
M  V30 27 C 3.4215 -3.5719 0.0 0
M  V30 28 C 2.5034 -6.0533 0.0 0
M  V30 29 C 3.4006 -4.5717 0.0 0
M  V30 30 O 4.2978 -3.0901 0.0 0
M  V30 31 O 1.6271 -6.5351 0.0 0
M  V30 32 O 3.3588 -6.5713 0.0 0
M  V30 33 O 4.256 -5.0897 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 11 15
M  V30 34 1 14 18
M  V30 35 1 19 20
M  V30 36 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXE@@H`DO@fikgo`\bbTTRTRtTQQfTTrbT\lbRrVNZ`hJajjjjihjPHWD@@ !BWNi\iWxL_cM\zdOj{@VcAWxL_`rB\kYSBUMCziDLkEfkbWW]lmvB\gy?d_RlVTIrScNBleDLkEflV^MFPgIBl`

>  <Molecule Name>
BTM05323

>  <Molecule Name 2>
BTM05323

>  <InChI>
InChI=1S/C22H27NO10/c1-23-11-7-8-12(23)14(13(9-11)31-20(29)10-5-3-2-4-6-10)21(30)33-22-17(26)15(24)16(25)18(32-22)19(27)28/h2-6,11-18,22,24-26H,7-9H2,1H3,(H,27,28)/t11?,12?,13-,14-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
GFWPBXJRVCZSRN-QLOJEQFDSA-N

>  <SMILES>
O([C@@H]1[C@H](C2N(C(CC2)C1)C)C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C(=O)C4=CC=CC=C4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H27NO10

>  <Major_Isotope_Mass>
465.163496

>  <ALogP>
-1.494

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05323

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVGYEFKIHJTNQZ-HOAMVYINSA-N

>  <Precursor_SMILE>
O([C@@H]1[C@H](C2N(C(CC2)C1)C)C(O)=O)C(=O)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1

>  <Precursor_InChIKey>
GVGYEFKIHJTNQZ-HOAMVYINSA-N

>  <Precursor_Major_Isotope_Mass>
289.1314

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.1245 -2.9631 0.0 0
M  V30 2 C 6.1036 -1.9633 0.0 0
M  V30 3 O 5.2273 -1.4815 0.0 0
M  V30 4 C 6.9589 -1.4453 0.0 0
M  V30 5 C 5.2075 -0.5377 0.0 0 CFG=2
M  V30 6 C 6.938 -0.4455 0.0 0
M  V30 7 C 7.8352 -1.9271 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0 CFG=1
M  V30 9 C 6.0617 0.0362 0.0 0
M  V30 10 C 7.7934 0.0724 0.0 0
M  V30 11 C 8.6906 -1.4091 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 4.3586 1.3634 0.0 0
M  V30 14 C 5.9763 1.3973 0.0 0
M  V30 15 C 8.6697 -0.4093 0.0 0
M  V30 16 O 3.4641 -1.5 0.0 0
M  V30 17 N 2.598 0.0 0.0 0
M  V30 18 N 5.1797 0.7927 0.0 0
M  V30 19 C 4.6477 2.3207 0.0 0
M  V30 20 C 5.6474 2.3417 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 5.1983 -0.0938 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 11 15
M  V30 26 1 14 18
M  V30 27 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{QP@@q@cwQyEDhhdhehhbchiuhiruAPUCUULT`by@@ !BWNi\iWxL_cM\zdOj{@VcAWxL_`rB\kYSBUMCziDLkEfkbWW]lmvB\gy?kEgNLxIr

>  <Molecule Name>
BTM05324

>  <Molecule Name 2>
BTM05324

>  <InChI>
InChI=1S/C18H22N2O5/c1-20-12-7-8-13(20)16(17(23)19-10-15(21)22)14(9-12)25-18(24)11-5-3-2-4-6-11/h2-6,12-14,16H,7-10H2,1H3,(H,19,23)(H,21,22)/t12?,13?,14-,16-/m0/s1

>  <InChiKey>
RQHKCQPQNFSOLH-UJJWPFCGSA-N

>  <SMILES>
O([C@@H]1[C@H](C2N(C(CC2)C1)C)C(=O)NCC(O)=O)C(=O)C3=CC=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22N2O5

>  <Major_Isotope_Mass>
346.152872

>  <ALogP>
-0.5284

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05324

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GVGYEFKIHJTNQZ-HOAMVYINSA-N

>  <Precursor_SMILE>
O([C@@H]1[C@H](C2N(C(CC2)C1)C)C(O)=O)C(=O)C3=CC=CC=C3

>  <Precursor_InChI>
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14-/m0/s1

>  <Precursor_InChIKey>
GVGYEFKIHJTNQZ-HOAMVYINSA-N

>  <Precursor_Major_Isotope_Mass>
289.1314

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 MASS=13
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fle`p@I@PSfkIMrsZ}jITTmUUUP@P@CDCV@ !B_`BH@m_|uwu~@M_|bOsW@m]}_`A~@Gx?u?rHo]]}_c}~O}]}

>  <Molecule Name>
BTM05325

>  <Molecule Name 2>
BTM05325

>  <InChI>
InChI=1S/C12H15NO6/c14-7-8(15)10(12(17)18)19-11(9(7)16)13-6-4-2-1-3-5-6/h1-5,7-11,13-16H,(H,17,18)/i6+1

>  <InChiKey>
SPTXZDAXCOTKFR-PTQBSOBMSA-N

>  <SMILES>
N([13C]1=CC=CC=C1)C2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H15NO6

>  <Major_Isotope_Mass>
269.089937

>  <ALogP>
-0.2871

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05325

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAYRUJLWNCNPSJ-PTQBSOBMSA-N

>  <Precursor_SMILE>
N[13C]1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1

>  <Precursor_InChIKey>
PAYRUJLWNCNPSJ-PTQBSOBMSA-N

>  <Precursor_Major_Isotope_Mass>
93.05784

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 1.299 0.0 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 MASS=13
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
deVH@DAIgeQej@@@FHJp@ !Bu?sWoWx@_c~Ho]^}_c}~O}^}

>  <Molecule Name>
BTM05326

>  <Molecule Name 2>
BTM05326

>  <InChI>
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i8+1

>  <InChiKey>
FZERHIULMFGESH-VJJZLTLGSA-N

>  <SMILES>
N([13C]1=CC=CC=C1)C(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H9NO

>  <Major_Isotope_Mass>
135.068414

>  <ALogP>
1.1814

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05326

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PAYRUJLWNCNPSJ-PTQBSOBMSA-N

>  <Precursor_SMILE>
N[13C]1=CC=CC=C1

>  <Precursor_InChI>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i6+1

>  <Precursor_InChIKey>
PAYRUJLWNCNPSJ-PTQBSOBMSA-N

>  <Precursor_Major_Isotope_Mass>
93.05784

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 6.0 0.0 0
M  V30 2 C 10.3923 5.25 0.0 0
M  V30 3 O 9.0932 6.0 0.0 0
M  V30 4 C 10.3923 3.75 0.0 0 CFG=2
M  V30 5 O 11.1422 2.4509 0.0 0
M  V30 6 C 9.0932 3.0 0.0 0
M  V30 7 C 11.8922 3.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0 CFG=1
M  V30 9 O 7.7942 0.75 0.0 0
M  V30 10 C 10.3923 0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 O 6.4951 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 9.0932 -1.5 0.0 0 CFG=1
M  V30 16 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 17 C 6.4951 -3.0 0.0 0
M  V30 18 O 9.0932 -3.0 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0 CFG=1
M  V30 20 C 5.1961 -2.25 0.0 0
M  V30 21 C 6.4951 -4.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0 CFG=2
M  V30 26 O -1.3703 -0.1398 0.0 0
M  V30 27 C -0.1567 -2.2417 0.0 0
M  V30 28 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 29 C -1.624 -2.5536 0.0 0
M  V30 30 O -2.9841 0.1157 0.0 0
M  V30 31 C -3.2556 -2.4681 0.0 0
M  V30 32 C -4.4759 0.2724 0.0 0 CFG=1
M  V30 33 C -4.7474 -2.3113 0.0 0
M  V30 34 C -5.086 1.6428 0.0 0 CFG=2
M  V30 35 C -5.3575 -0.941 0.0 0 CFG=1
M  V30 36 O -4.2043 2.8563 0.0 0
M  V30 37 C -6.5777 1.7996 0.0 0
M  V30 38 O -6.8493 -0.7842 0.0 0
M  V30 39 C -4.8144 4.2266 0.0 0
M  V30 40 C -7.1878 3.1699 0.0 0
M  V30 41 C -7.4594 0.586 0.0 0 CFG=2
M  V30 42 O -6.3062 4.3834 0.0 0
M  V30 43 C -3.9327 5.4401 0.0 0
M  V30 44 C -8.9512 0.7428 0.0 0 CFG=1
M  V30 45 C -6.9163 5.7537 0.0 0
M  V30 46 O -2.4409 5.2833 0.0 0
M  V30 47 C -4.5428 6.8105 0.0 0
M  V30 48 O -9.8329 -0.4706 0.0 0
M  V30 49 C -9.5613 2.1131 0.0 0
M  V30 50 C -8.4081 5.9105 0.0 0
M  V30 51 C -6.0346 6.9673 0.0 0
M  V30 52 O -3.6611 8.024 0.0 0
M  V30 53 C -11.0531 2.2699 0.0 0 CFG=1
M  V30 54 O -9.2897 4.697 0.0 0
M  V30 55 O -9.0182 7.2808 0.0 0
M  V30 56 O -6.6447 8.3376 0.0 0
M  V30 57 C -11.9348 1.0564 0.0 0 CFG=1
M  V30 58 C -11.6632 3.6403 0.0 0
M  V30 59 O -11.3247 -0.3138 0.0 0
M  V30 60 C -13.4266 1.2132 0.0 0 CFG=1
M  V30 61 C -12.2063 -1.5273 0.0 0 CFG=2
M  V30 62 C -14.3082 -2.0E-4 0.0 0
M  V30 63 C -14.0367 2.5835 0.0 0
M  V30 64 O -10.7146 -1.6841 0.0 0
M  V30 65 C -13.6981 -1.3705 0.0 0
M  V30 66 C -13.088 -2.7409 0.0 0
M  V30 67 C -10.1045 -3.0544 0.0 0
M  V30 68 C -12.4779 -4.1112 0.0 0
M  V30 69 C -10.9861 -4.268 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 11 9 CFG=3
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 15 11
M  V30 15 1 16 13 CFG=1
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23 CFG=1
M  V30 23 2 22 24
M  V30 24 1 25 24 CFG=1
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 28 26 CFG=1
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 32 30 CFG=3
M  V30 32 1 31 33
M  V30 33 1 34 32
M  V30 34 1 35 32
M  V30 35 1 34 36 CFG=1
M  V30 36 1 34 37
M  V30 37 1 35 38 CFG=1
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 41 37
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 44 41
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48 CFG=1
M  V30 48 1 44 49
M  V30 49 1 45 50
M  V30 50 1 45 51
M  V30 51 1 47 52
M  V30 52 1 53 49
M  V30 53 2 50 54
M  V30 54 1 50 55
M  V30 55 1 51 56
M  V30 56 1 57 53
M  V30 57 1 53 58 CFG=1
M  V30 58 1 57 59 CFG=1
M  V30 59 1 60 57
M  V30 60 1 61 59
M  V30 61 1 60 62
M  V30 62 1 60 63 CFG=1
M  V30 63 1 61 64 CFG=3
M  V30 64 1 61 65
M  V30 65 1 61 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 12 15
M  V30 70 1 17 20
M  V30 71 1 28 29
M  V30 72 1 33 35
M  V30 73 1 41 38 CFG=3
M  V30 74 1 47 51
M  V30 75 1 62 65
M  V30 76 1 68 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 8 11 15 16 19 25 28 32 34 35 41 44 53 57 60 61)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjIdAd@@@B@`HLQIesEReVoVZlv{KovQSR[QIRYIQZGJIJYJZIJZYJJJ[JKRsJJPyZG@SIlN@dUHTzSW`NDbuUUUTuUMUUUUSUUUUMUUUUUUUQLBxQQGD|IIAbvKyHRQPTmTKP]MtOJ@t` !BtPChsD?R{JbgdymdS}Jgd}D@S}IOtd?Rcc?Q@J^SiyMOtd?Rcc~NOz^StPAOtj^S[~i~OyNg[zV}BKtwOwx?_ktHoS]|BC}~Owz}BKtHoS]?_orHOwz}b@B~?_B}BKtwOw{|bOpHOwx}M{vHoXb}M{tH_C\?_ktwoS^}BKtwOwx@_gpw_C\@_`

>  <Molecule Name>
BTM05327

>  <Molecule Name 2>
BTM05327

>  <InChI>
InChI=1S/C50H76O19/c1-25-21-34(67-50(23-25)35(52)12-11-31(66-50)24-47(6,60)46(58)59)26(2)9-10-30-14-18-49(65-30)19-15-33-42(69-49)41(63-45-38(55)36(53)37(54)43(64-45)44(56)57)29(5)40(62-33)32(51)22-28(4)39-27(3)13-17-48(68-39)16-7-8-20-61-48/h9-10,23,26-28,30-43,45,51-55,60H,5,7-8,11-22,24H2,1-4,6H3,(H,56,57)(H,58,59)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36?,37?,38?,39+,40+,41-,42-,43?,45?,47-,48+,49-,50-/m1/s1

>  <InChiKey>
YLFVOIAKHWRQOR-YYPKZYOOSA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)OC8OC(C(O)=O)C(C(C8O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H76O19

>  <Major_Isotope_Mass>
980.49808

>  <ALogP>
-4.8389

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05327

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -3.4889 19.98 0.0 0
M  V30 2 C -2.6072 18.7664 0.0 0
M  V30 3 O -3.2173 17.3961 0.0 0
M  V30 4 C -1.1154 18.9232 0.0 0 CFG=2
M  V30 5 O 0.098 19.8049 0.0 0
M  V30 6 C -0.2338 17.7097 0.0 0
M  V30 7 C -1.2722 20.415 0.0 0
M  V30 8 C 1.2579 17.8665 0.0 0 CFG=1
M  V30 9 O 2.1396 16.653 0.0 0
M  V30 10 C 1.868 19.2368 0.0 0
M  V30 11 C 3.6314 16.8098 0.0 0 CFG=1
M  V30 12 C 3.3598 19.3936 0.0 0
M  V30 13 O 3.0213 15.4394 0.0 0
M  V30 14 C 5.1232 16.9665 0.0 0
M  V30 15 C 4.2415 18.1801 0.0 0 CFG=1
M  V30 16 C 3.903 14.2259 0.0 0 CFG=2
M  V30 17 C 6.0048 15.753 0.0 0
M  V30 18 O 5.7333 18.3369 0.0 0
M  V30 19 C 3.2929 12.8556 0.0 0 CFG=1
M  V30 20 C 5.3947 14.3827 0.0 0
M  V30 21 C 7.4966 15.9098 0.0 0
M  V30 22 C 4.1745 11.6421 0.0 0
M  V30 23 C 1.8011 12.6988 0.0 0
M  V30 24 C 3.5644 10.2717 0.0 0
M  V30 25 C 4.4461 9.0582 0.0 0 CFG=2
M  V30 26 O 3.9826 7.6316 0.0 0
M  V30 27 C 5.9461 9.0582 0.0 0
M  V30 28 C 5.1961 6.75 0.0 0 CFG=2
M  V30 29 C 6.4096 7.6316 0.0 0
M  V30 30 O 3.8971 6.0 0.0 0
M  V30 31 C 6.4951 6.0 0.0 0
M  V30 32 C 3.8971 4.5 0.0 0 CFG=1
M  V30 33 C 6.4951 4.5 0.0 0
M  V30 34 C 2.598 3.75 0.0 0 CFG=2
M  V30 35 C 5.1961 3.75 0.0 0 CFG=1
M  V30 36 O 1.299 4.5 0.0 0
M  V30 37 C 2.598 2.25 0.0 0
M  V30 38 O 5.1961 2.25 0.0 0
M  V30 39 C 1.299 1.5 0.0 0
M  V30 40 C 3.8971 1.5 0.0 0 CFG=2
M  V30 41 C 3.8971 0.0 0.0 0 CFG=1
M  V30 42 O 2.598 -0.75 0.0 0
M  V30 43 C 5.1961 -0.75 0.0 0
M  V30 44 C 2.598 -2.25 0.0 0
M  V30 45 C 6.4951 0.0 0.0 0 CFG=1
M  V30 46 O 1.299 -3.0 0.0 0
M  V30 47 C 3.8971 -3.0 0.0 0
M  V30 48 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 49 C 6.4951 1.5 0.0 0
M  V30 50 C 1.299 -4.5 0.0 0
M  V30 51 O 5.1961 -2.25 0.0 0
M  V30 52 C 3.8971 -4.5 0.0 0
M  V30 53 O 9.0932 0.0 0.0 0
M  V30 54 C 7.7942 -2.25 0.0 0 CFG=1
M  V30 55 C 0.0 -5.25 0.0 0
M  V30 56 C 2.598 -5.25 0.0 0
M  V30 57 O 5.1961 -5.25 0.0 0
M  V30 58 C 10.3923 -0.75 0.0 0 CFG=2
M  V30 59 C 9.0932 -3.0 0.0 0
M  V30 60 C 6.4951 -3.0 0.0 0
M  V30 61 O -1.299 -4.5 0.0 0
M  V30 62 O 0.0 -6.75 0.0 0
M  V30 63 O 2.598 -6.75 0.0 0
M  V30 64 O 10.3923 0.75 0.0 0
M  V30 65 C 10.3923 -2.25 0.0 0
M  V30 66 C 11.6913 -1.5 0.0 0
M  V30 67 C 11.6913 1.5 0.0 0
M  V30 68 C 12.9903 -0.75 0.0 0
M  V30 69 C 12.9903 0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 11 9 CFG=3
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 15 11
M  V30 15 1 16 13 CFG=1
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 19 23 CFG=1
M  V30 23 2 22 24
M  V30 24 1 25 24 CFG=1
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 28 26 CFG=1
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 32 30 CFG=3
M  V30 32 1 31 33
M  V30 33 1 34 32
M  V30 34 1 35 32
M  V30 35 1 34 36 CFG=1
M  V30 36 1 34 37
M  V30 37 1 35 38 CFG=1
M  V30 38 2 37 39
M  V30 39 1 40 37
M  V30 40 1 41 40
M  V30 41 1 41 42 CFG=3
M  V30 42 1 41 43
M  V30 43 1 42 44
M  V30 44 1 45 43
M  V30 45 1 44 46
M  V30 46 1 44 47
M  V30 47 1 48 45
M  V30 48 1 45 49 CFG=3
M  V30 49 1 46 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 48 53 CFG=1
M  V30 53 1 54 48
M  V30 54 1 50 55
M  V30 55 1 50 56
M  V30 56 1 52 57
M  V30 57 1 58 53
M  V30 58 1 54 59
M  V30 59 1 54 60 CFG=1
M  V30 60 2 55 61
M  V30 61 1 55 62
M  V30 62 1 56 63
M  V30 63 1 58 64 CFG=3
M  V30 64 1 58 65
M  V30 65 1 58 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 12 15
M  V30 70 1 17 20
M  V30 71 1 28 29
M  V30 72 1 33 35
M  V30 73 1 40 38 CFG=3
M  V30 74 1 52 56
M  V30 75 1 59 65
M  V30 76 1 68 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 8 11 15 16 19 25 28 32 34 35 40 41 45 48 54 58)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjIdAd@@@B@`HLQIesEReVdqX\^oOovQSR[QIRYIQZGJIJYJZKPjIJJIQSSIQQZSyZG@SIlN@dUKef{K`NDbuUUUTuUMUUUUMUUUUUUSUUUUUQLBxQQGD|IIAbvKyHRQSdaTMSuJtgJ@t` !Bva}kf|@ycT}dqJbcpCedqMh_pCg@N\@yaRCZGvSDYLS@N\@yaRBEHFSDva?@NVSD`ODi`NHp\LHt~|k``AZ@EcS{rnBUkx@V`AXt~|k``A[JxCS{B{b@Eg}~@h`t~|k`oX`@ogwpeZ~@Ec}~@h`BBCS{MOoJxCtwoXb}bCS{`A[_JYVoeZ?_JP

>  <Molecule Name>
BTM05328

>  <Molecule Name 2>
BTM05328

>  <InChI>
InChI=1S/C50H76O19/c1-25-21-33(67-50(23-25)35(51)12-11-31(66-50)24-47(6,60)46(58)59)26(2)9-10-30-14-18-49(65-30)19-15-32-42(69-49)36(52)29(5)41(62-32)34(63-45-39(55)37(53)38(54)43(64-45)44(56)57)22-28(4)40-27(3)13-17-48(68-40)16-7-8-20-61-48/h9-10,23,26-28,30-43,45,51-55,60H,5,7-8,11-22,24H2,1-4,6H3,(H,56,57)(H,58,59)/b10-9+/t26-,27-,28+,30+,31+,32-,33+,34+,35-,36-,37?,38?,39?,40+,41+,42-,43?,45?,47-,48+,49-,50-/m1/s1

>  <InChiKey>
YMORKOGAMHBCPR-NMXQGFMISA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)OC8OC(C(O)=O)C(C(C8O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H76O19

>  <Major_Isotope_Mass>
980.49808

>  <ALogP>
-4.8389

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05328

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 6.0 0.0 0
M  V30 2 C 10.3923 5.25 0.0 0
M  V30 3 O 9.0932 6.0 0.0 0
M  V30 4 C 10.3923 3.75 0.0 0 CFG=2
M  V30 5 O 11.1422 2.4509 0.0 0
M  V30 6 C 9.0932 3.0 0.0 0
M  V30 7 C 11.8922 3.75 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0 CFG=1
M  V30 9 O 7.7942 0.75 0.0 0
M  V30 10 C 10.3923 0.75 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 12 C 10.3923 -0.75 0.0 0
M  V30 13 O 6.4951 0.0 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 9.0932 -1.5 0.0 0 CFG=1
M  V30 16 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 17 C 6.4951 -3.0 0.0 0
M  V30 18 O 9.0932 -3.0 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0 CFG=1
M  V30 20 C 5.1961 -2.25 0.0 0
M  V30 21 C 6.4951 -4.5 0.0 0
M  V30 22 C 10.3923 -3.75 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 3.8971 1.5 0.0 0
M  V30 25 O 10.3923 -5.25 0.0 0
M  V30 26 C 11.6913 -3.0 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 11.6913 -6.0 0.0 0
M  V30 29 O 11.6913 -1.5 0.0 0
M  V30 30 C 12.9903 -3.75 0.0 0
M  V30 31 C 0.0 -0.75 0.0 0 CFG=2
M  V30 32 C 11.6913 -7.5 0.0 0
M  V30 33 C 12.9903 -5.25 0.0 0
M  V30 34 O 14.2894 -3.0 0.0 0
M  V30 35 O -1.3703 -0.1398 0.0 0
M  V30 36 C -0.1567 -2.2417 0.0 0
M  V30 37 O 10.3923 -8.25 0.0 0
M  V30 38 O 12.9903 -8.25 0.0 0
M  V30 39 O 14.2894 -6.0 0.0 0
M  V30 40 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 41 C -1.624 -2.5536 0.0 0
M  V30 42 O -2.9841 0.1157 0.0 0
M  V30 43 C -3.2556 -2.4681 0.0 0
M  V30 44 C -4.4759 0.2724 0.0 0 CFG=1
M  V30 45 C -4.7474 -2.3113 0.0 0
M  V30 46 C -5.086 1.6428 0.0 0 CFG=2
M  V30 47 C -5.3575 -0.941 0.0 0 CFG=1
M  V30 48 O -4.2043 2.8563 0.0 0
M  V30 49 C -6.5777 1.7996 0.0 0
M  V30 50 O -6.8493 -0.7842 0.0 0
M  V30 51 C -7.1878 3.1699 0.0 0
M  V30 52 C -7.4594 0.586 0.0 0 CFG=2
M  V30 53 C -8.9512 0.7428 0.0 0 CFG=1
M  V30 54 O -9.5613 2.1131 0.0 0
M  V30 55 C -9.8329 -0.4706 0.0 0
M  V30 56 C -11.3247 -0.3138 0.0 0 CFG=1
M  V30 57 C -11.9348 1.0564 0.0 0 CFG=1
M  V30 58 C -12.2063 -1.5273 0.0 0
M  V30 59 O -11.0531 2.2699 0.0 0
M  V30 60 C -13.4266 1.2132 0.0 0 CFG=1
M  V30 61 C -11.6632 3.6403 0.0 0 CFG=2
M  V30 62 C -14.0367 2.5835 0.0 0
M  V30 63 C -14.3082 -2.0E-4 0.0 0
M  V30 64 O -10.1714 3.4835 0.0 0
M  V30 65 C -13.155 3.7971 0.0 0
M  V30 66 C -12.2733 5.0106 0.0 0
M  V30 67 C -9.2897 4.697 0.0 0
M  V30 68 C -11.3916 6.2241 0.0 0
M  V30 69 C -9.8998 6.0673 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5 CFG=3
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 8 6 CFG=3
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 11 9 CFG=3
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 15 11
M  V30 15 1 16 13 CFG=1
M  V30 16 2 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 31 27 CFG=1
M  V30 31 1 28 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 33 39
M  V30 39 1 40 35 CFG=1
M  V30 40 1 36 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 1 44 42 CFG=3
M  V30 44 1 43 45
M  V30 45 1 46 44
M  V30 46 1 47 44
M  V30 47 1 46 48 CFG=1
M  V30 48 1 46 49
M  V30 49 1 47 50 CFG=1
M  V30 50 2 49 51
M  V30 51 1 52 49
M  V30 52 1 53 52
M  V30 53 1 53 54 CFG=3
M  V30 54 1 53 55
M  V30 55 1 56 55
M  V30 56 1 57 56
M  V30 57 1 56 58 CFG=3
M  V30 58 1 57 59 CFG=3
M  V30 59 1 60 57
M  V30 60 1 61 59
M  V30 61 1 60 62
M  V30 62 1 60 63 CFG=3
M  V30 63 1 61 64 CFG=1
M  V30 64 1 61 65
M  V30 65 1 61 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 12 15
M  V30 70 1 17 20
M  V30 71 1 30 33
M  V30 72 1 40 41
M  V30 73 1 45 47
M  V30 74 1 52 50 CFG=3
M  V30 75 1 62 65
M  V30 76 1 68 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 8 11 15 16 19 31 40 44 46 47 52 53 56 57 60 61)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjIdAd@@@B@`HLQAarDbITfTkuFkKovQSR[QIRYIQIPqYQJYQQYVYJZKPjYQSJJPyZG@SI\A\aQiuFsW`NDbuUUUTuUUMUUSUUUUMUUUUUUUUQLBxQQGD|IIGbyKUKR]SLbt{P]MtOJAL` !Bc]@?cbpX}~H@t]j`KA`@tXwPKA`lFBpXth~Mt@CQ@MDlFBpXth?RcxwP@MFMtK|NkA`lFDwP@MGMd@CQOxzlFJshU@S|uqLgS]AMtMBMpBY~@Hb}bOrH?Gx@bKwW?Hc|bOq~@Hb}bOq~@Hb}bOrHoWx@_c~H?Hb}bKu~@Hb}bOsWoWx?_c?WoP

>  <Molecule Name>
BTM05329

>  <Molecule Name 2>
BTM05329

>  <InChI>
InChI=1S/C50H76O19/c1-25-21-34(67-50(23-25)35(12-11-31(66-50)24-47(6,60)46(58)59)63-45-39(55)37(53)38(54)43(64-45)44(56)57)26(2)9-10-30-14-18-49(65-30)19-15-33-42(69-49)36(52)29(5)41(62-33)32(51)22-28(4)40-27(3)13-17-48(68-40)16-7-8-20-61-48/h9-10,23,26-28,30-43,45,51-55,60H,5,7-8,11-22,24H2,1-4,6H3,(H,56,57)(H,58,59)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38?,39?,40+,41+,42-,43?,45?,47-,48+,49-,50-/m1/s1

>  <InChiKey>
AAHFJTGMOIFCED-OTDOTZOISA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)OC3OC(C(O)=O)C(C(C3O)O)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]4O[C@]5(CC4)O[C@H]6[C@@H](C(=C)[C@H](O[C@@H]6CC5)[C@H](C[C@@H]([C@@H]7[C@H](C)CC[C@]8(O7)OCCCC8)C)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H76O19

>  <Major_Isotope_Mass>
980.49808

>  <ALogP>
-4.8389

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05329

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 3.7499 0.0 0
M  V30 2 C 6.4951 3.0 0.0 0
M  V30 3 O 6.4951 1.4999 0.0 0
M  V30 4 C 7.7942 3.75 0.0 0 CFG=2
M  V30 5 O 7.7942 5.25 0.0 0
M  V30 6 C 9.0932 3.0 0.0 0
M  V30 7 C 6.4951 4.4999 0.0 0
M  V30 8 C 9.0932 6.0 0.0 0
M  V30 9 C 9.0932 1.5 0.0 0 CFG=1
M  V30 10 O 9.0932 7.5 0.0 0
M  V30 11 C 10.3923 5.25 0.0 0
M  V30 12 O 7.7942 0.75 0.0 0
M  V30 13 C 10.3923 0.75 0.0 0
M  V30 14 C 10.3923 8.25 0.0 0
M  V30 15 O 10.3923 3.75 0.0 0
M  V30 16 C 11.6913 5.9999 0.0 0
M  V30 17 C 7.7942 -0.7499 0.0 0 CFG=1
M  V30 18 C 10.3923 -0.7499 0.0 0
M  V30 19 C 10.3923 9.75 0.0 0
M  V30 20 C 11.6913 7.4999 0.0 0
M  V30 21 O 12.9903 5.2499 0.0 0
M  V30 22 O 6.4951 0.0 0.0 0
M  V30 23 C 7.7942 -2.2499 0.0 0
M  V30 24 C 9.0932 -1.4999 0.0 0 CFG=1
M  V30 25 O 9.0932 10.5 0.0 0
M  V30 26 O 11.6913 10.4999 0.0 0
M  V30 27 O 12.9903 8.2499 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 29 C 6.4951 -2.9999 0.0 0
M  V30 30 O 9.0932 -2.9999 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0 CFG=1
M  V30 32 C 5.1961 -2.25 0.0 0
M  V30 33 C 6.4951 -4.5 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0
M  V30 35 C 3.8971 1.5 0.0 0
M  V30 36 C 1.299 0.0 0.0 0
M  V30 37 C 0.0 -0.75 0.0 0 CFG=2
M  V30 38 O -1.3703 -0.1398 0.0 0
M  V30 39 C -0.1567 -2.2417 0.0 0
M  V30 40 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 41 C -1.624 -2.5536 0.0 0
M  V30 42 O -2.9841 0.1157 0.0 0
M  V30 43 C -3.2556 -2.4681 0.0 0
M  V30 44 C -4.4759 0.2724 0.0 0 CFG=1
M  V30 45 C -4.7474 -2.3113 0.0 0
M  V30 46 C -5.086 1.6428 0.0 0 CFG=2
M  V30 47 C -5.3575 -0.941 0.0 0 CFG=1
M  V30 48 O -4.2043 2.8563 0.0 0
M  V30 49 C -6.5777 1.7996 0.0 0
M  V30 50 O -6.8493 -0.7842 0.0 0
M  V30 51 C -7.1878 3.1699 0.0 0
M  V30 52 C -7.4594 0.586 0.0 0 CFG=2
M  V30 53 C -8.9512 0.7428 0.0 0 CFG=1
M  V30 54 O -9.5613 2.1131 0.0 0
M  V30 55 C -9.8329 -0.4706 0.0 0
M  V30 56 C -11.3247 -0.3138 0.0 0 CFG=1
M  V30 57 C -11.9348 1.0564 0.0 0 CFG=1
M  V30 58 C -12.2063 -1.5273 0.0 0
M  V30 59 O -11.0531 2.2699 0.0 0
M  V30 60 C -13.4265 1.2132 0.0 0 CFG=1
M  V30 61 C -11.6632 3.6403 0.0 0 CFG=2
M  V30 62 C -14.0367 2.5835 0.0 0
M  V30 63 C -14.3082 -2.0E-4 0.0 0
M  V30 64 O -10.1714 3.4835 0.0 0
M  V30 65 C -13.155 3.797 0.0 0
M  V30 66 C -12.2733 5.0106 0.0 0
M  V30 67 C -9.2897 4.697 0.0 0
M  V30 68 C -11.3916 6.2241 0.0 0
M  V30 69 C -9.8998 6.0673 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7 CFG=1
M  V30 7 1 5 8
M  V30 8 1 9 6 CFG=3
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 17 12 CFG=3
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 24 17
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 20 27
M  V30 27 1 28 22 CFG=1
M  V30 28 2 23 29
M  V30 29 1 24 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35 CFG=1
M  V30 35 2 34 36
M  V30 36 1 37 36 CFG=1
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 40 38 CFG=1
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 1 44 42 CFG=3
M  V30 44 1 43 45
M  V30 45 1 46 44
M  V30 46 1 47 44
M  V30 47 1 46 48 CFG=1
M  V30 48 1 46 49
M  V30 49 1 47 50 CFG=1
M  V30 50 2 49 51
M  V30 51 1 52 49
M  V30 52 1 53 52
M  V30 53 1 53 54 CFG=3
M  V30 54 1 53 55
M  V30 55 1 56 55
M  V30 56 1 57 56
M  V30 57 1 56 58 CFG=3
M  V30 58 1 57 59 CFG=3
M  V30 59 1 60 57
M  V30 60 1 61 59
M  V30 61 1 60 62
M  V30 62 1 60 63 CFG=3
M  V30 63 1 61 64 CFG=1
M  V30 64 1 61 65
M  V30 65 1 61 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 16 20
M  V30 70 1 18 24
M  V30 71 1 29 32
M  V30 72 1 40 41
M  V30 73 1 45 47
M  V30 74 1 52 50 CFG=3
M  V30 75 1 62 65
M  V30 76 1 68 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 9 17 24 28 31 37 40 44 46 47 52 53 56 57 60 61)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjIdAd@@@B@aHtNBePYLVWJTkuFkKovQSRIZJIQISJSQYJqZGJIJYJZKPjYQSJJPy^LdSh\~\aQiuFsW`NDbuUUUUUUSTuUMUUUUMUUUUUUUUQLBDPINdvIyBRyKUKR]SLbt{P]MtOJ@b` !Bk_\?xQqgcxtXD|Sdt]?Ptd}MfALXDxz@L]?PtcF?tMKPth~MfANXd}CRt]~N`B\lL]|qwq`SFAOPtmCRt]?Qwq`SchCPta`SXNi~OrpgXJW|bOsW@Gx@_orH?M^}b@A~@G{|bOsW@G{|bOsW@G{|u?rHo]\@_osW?M_|bOsW@Gx?_kwWo]\?_`

>  <Molecule Name>
BTM05330

>  <Molecule Name 2>
BTM05330

>  <InChI>
InChI=1S/C50H76O19/c1-25-21-34(66-50(23-25)35(52)12-11-31(65-50)24-47(6,46(59)60)69-45-39(56)37(54)38(55)43(63-45)44(57)58)26(2)9-10-30-14-18-49(64-30)19-15-33-42(68-49)36(53)29(5)41(62-33)32(51)22-28(4)40-27(3)13-17-48(67-40)16-7-8-20-61-48/h9-10,23,26-28,30-43,45,51-56H,5,7-8,11-22,24H2,1-4,6H3,(H,57,58)(H,59,60)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38?,39?,40+,41+,42-,43?,45?,47-,48+,49-,50-/m1/s1

>  <InChiKey>
CWACZJBZSNQYLF-OTDOTZOISA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(OC3OC(C(O)=O)C(C(C3O)O)O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]4O[C@]5(CC4)O[C@H]6[C@@H](C(=C)[C@H](O[C@@H]6CC5)[C@H](C[C@@H]([C@@H]7[C@H](C)CC[C@]8(O7)OCCCC8)C)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H76O19

>  <Major_Isotope_Mass>
980.49808

>  <ALogP>
-4.8389

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05330

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 76 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.8971 1.5 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 5.1961 -0.75 0.0 0
M  V30 4 C 2.598 -0.75 0.0 0 CFG=2
M  V30 5 C 6.4951 0.0 0.0 0
M  V30 6 O 1.848 -2.049 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 3.348 -2.049 0.0 0
M  V30 9 O 7.7942 -0.75 0.0 0
M  V30 10 C 6.4951 1.5 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0 CFG=1
M  V30 12 C 9.0932 0.0 0.0 0
M  V30 13 O 5.1961 2.25 0.0 0
M  V30 14 C 7.7942 2.25 0.0 0
M  V30 15 O -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.25 0.0 0
M  V30 17 C 10.3923 -0.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 O 7.7942 3.75 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0 CFG=1
M  V30 21 C -1.299 -3.0 0.0 0
M  V30 22 O 10.3923 -2.25 0.0 0
M  V30 23 O 11.6913 0.0 0.0 0
M  V30 24 O 10.3923 2.25 0.0 0
M  V30 25 O -2.598 0.75 0.0 0
M  V30 26 C -3.8971 -1.5 0.0 0
M  V30 27 C -2.598 -2.25 0.0 0 CFG=1
M  V30 28 C -3.8971 1.5 0.0 0 CFG=2
M  V30 29 C -5.1961 -0.75 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 31 C -3.8971 3.0 0.0 0 CFG=1
M  V30 32 C -5.1961 0.75 0.0 0
M  V30 33 C -6.4951 -1.5 0.0 0
M  V30 34 C -5.1961 3.75 0.0 0
M  V30 35 C -2.598 3.75 0.0 0
M  V30 36 C -5.1961 5.25 0.0 0
M  V30 37 C -6.4951 6.0 0.0 0 CFG=2
M  V30 38 O -6.6519 7.4917 0.0 0
M  V30 39 C -7.8655 5.3898 0.0 0
M  V30 40 C -8.1192 7.8036 0.0 0 CFG=2
M  V30 41 C -8.8692 6.5046 0.0 0
M  V30 42 O -7.2375 9.0171 0.0 0
M  V30 43 C -9.6109 7.9604 0.0 0
M  V30 44 C -7.8476 10.3875 0.0 0 CFG=1
M  V30 45 C -10.221 9.3307 0.0 0
M  V30 46 C -6.9659 11.601 0.0 0 CFG=2
M  V30 47 C -9.3394 10.5442 0.0 0 CFG=1
M  V30 48 O -5.4741 11.4442 0.0 0
M  V30 49 C -7.576 12.9713 0.0 0
M  V30 50 O -9.9495 11.9146 0.0 0
M  V30 51 C -6.6943 14.1848 0.0 0
M  V30 52 C -9.0678 13.1281 0.0 0 CFG=2
M  V30 53 C -9.6779 14.4984 0.0 0 CFG=1
M  V30 54 O -8.7962 15.7119 0.0 0
M  V30 55 C -11.1697 14.6552 0.0 0
M  V30 56 C -11.7798 16.0255 0.0 0 CFG=1
M  V30 57 C -10.8981 17.239 0.0 0 CFG=1
M  V30 58 C -13.2716 16.1823 0.0 0
M  V30 59 O -9.4063 17.0823 0.0 0
M  V30 60 C -11.5082 18.6094 0.0 0 CFG=1
M  V30 61 C -8.5247 18.2958 0.0 0 CFG=2
M  V30 62 C -10.6265 19.8229 0.0 0
M  V30 63 C -13.0 18.7662 0.0 0
M  V30 64 O -7.9145 16.9255 0.0 0
M  V30 65 C -9.1348 19.6661 0.0 0
M  V30 66 C -7.643 19.5093 0.0 0
M  V30 67 C -6.4228 16.7687 0.0 0
M  V30 68 C -6.1512 19.3525 0.0 0
M  V30 69 C -5.5411 17.9822 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 11 7 CFG=3
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 14 19
M  V30 19 1 20 15 CFG=3
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 27 20
M  V30 27 1 28 25 CFG=1
M  V30 28 2 26 29
M  V30 29 1 27 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35 CFG=1
M  V30 35 2 34 36
M  V30 36 1 37 36 CFG=1
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 40 38 CFG=1
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 40 43
M  V30 43 1 44 42 CFG=3
M  V30 44 1 43 45
M  V30 45 1 46 44
M  V30 46 1 47 44
M  V30 47 1 46 48 CFG=1
M  V30 48 1 46 49
M  V30 49 1 47 50 CFG=1
M  V30 50 2 49 51
M  V30 51 1 52 49
M  V30 52 1 53 52
M  V30 53 1 53 54 CFG=3
M  V30 54 1 53 55
M  V30 55 1 56 55
M  V30 56 1 57 56
M  V30 57 1 56 58 CFG=3
M  V30 58 1 57 59 CFG=3
M  V30 59 1 60 57
M  V30 60 1 61 59
M  V30 61 1 60 62
M  V30 62 1 60 63 CFG=3
M  V30 63 1 61 64 CFG=1
M  V30 64 1 61 65
M  V30 65 1 61 66
M  V30 66 1 64 67
M  V30 67 1 66 68
M  V30 68 1 67 69
M  V30 69 1 14 18
M  V30 70 1 21 27
M  V30 71 1 29 32
M  V30 72 1 40 41
M  V30 73 1 45 47
M  V30 74 1 52 50 CFG=3
M  V30 75 1 62 65
M  V30 76 1 68 69
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 11 20 27 28 31 37 40 44 46 47 52 53 56 57 60 61)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjIdAd@@@BB`HLNDeQitFWJTkuFkKovQQJQSYQQSIJKRMIQZGJIJYJZKPjYQSJJPyVHaQX\~\aQiuFsW`NDbuUUUUUSUTuUMUUUUMUUUUUUUUQLBTSIEdvIyBRyKUKR]SLbt{P]MtOJ@b` !Bc`@gKMCRcxvcjA`SqFPqor^ltMJOSXx@s|tXDxx@tS|gkJ^ltMKPta`SctvOS]CRtS~N@A`SFAOPtmCRtS?QOq`Sc`CPta`SXNi~OrpgXJW|bOsW@Gx@_orH?M^}b@A~@G{|bOsW@G{|bOsW@G{|u?rHo]\@_osW?M_|bOsW@Gx?_kwWo]\?_`

>  <Molecule Name>
BTM05331

>  <Molecule Name 2>
BTM05331

>  <InChI>
InChI=1S/C50H76O19/c1-25-21-34(67-50(23-25)35(52)12-11-31(66-50)24-47(6,60)46(59)64-45-39(56)37(54)38(55)43(63-45)44(57)58)26(2)9-10-30-14-18-49(65-30)19-15-33-42(69-49)36(53)29(5)41(62-33)32(51)22-28(4)40-27(3)13-17-48(68-40)16-7-8-20-61-48/h9-10,23,26-28,30-43,45,51-56,60H,5,7-8,11-22,24H2,1-4,6H3,(H,57,58)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38?,39?,40+,41+,42-,43?,45?,47-,48+,49-,50-/m1/s1

>  <InChiKey>
CUZZDAOJKAOWRQ-OTDOTZOISA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(OC3OC(C(O)C(O)C3O)C(O)=O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]4O[C@]5(CC4)O[C@H]6[C@@H](C(=C)[C@H](O[C@@H]6CC5)[C@H](C[C@@H]([C@@H]7[C@H](C)CC[C@]8(O7)OCCCC8)C)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C50H76O19

>  <Major_Isotope_Mass>
980.49808

>  <ALogP>
-4.9964

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05331

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.0105 4.2266 0.0 0
M  V30 2 O 11.3809 3.6165 0.0 0
M  V30 3 O 8.6402 4.8367 0.0 0
M  V30 4 O 9.4004 2.8563 0.0 0
M  V30 5 O 10.6206 5.5969 0.0 0
M  V30 6 C 10.2821 1.6428 0.0 0 CFG=2
M  V30 7 C 11.7739 1.7996 0.0 0
M  V30 8 C 9.672 0.2724 0.0 0 CFG=2
M  V30 9 C 12.384 3.1699 0.0 0
M  V30 10 C 12.6556 0.586 0.0 0 CFG=2
M  V30 11 O 8.1802 0.1157 0.0 0
M  V30 12 C 10.5537 -0.941 0.0 0 CFG=2
M  V30 13 O 12.0455 -0.7842 0.0 0
M  V30 14 C 14.1474 0.7428 0.0 0 CFG=1
M  V30 15 C 7.5701 -1.2546 0.0 0 CFG=1
M  V30 16 C 9.9436 -2.3113 0.0 0
M  V30 17 O 15.029 -0.4706 0.0 0
M  V30 18 C 14.7575 2.1131 0.0 0
M  V30 19 O 6.5664 -0.1398 0.0 0
M  V30 20 C 8.4518 -2.4681 0.0 0
M  V30 21 C 6.8201 -2.5536 0.0 0
M  V30 22 C 16.2493 2.2699 0.0 0 CFG=1
M  V30 23 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 24 C 5.3529 -2.2417 0.0 0
M  V30 25 C 17.1309 1.0564 0.0 0 CFG=1
M  V30 26 C 16.8594 3.6403 0.0 0
M  V30 27 C 3.8971 0.0 0.0 0
M  V30 28 O 16.5208 -0.3138 0.0 0
M  V30 29 C 18.6227 1.2132 0.0 0 CFG=1
M  V30 30 C 3.8971 1.5 0.0 0
M  V30 31 C 17.4025 -1.5273 0.0 0 CFG=2
M  V30 32 C 19.5044 -2.0E-4 0.0 0
M  V30 33 C 19.2328 2.5835 0.0 0
M  V30 34 C 2.598 2.25 0.0 0 CFG=2
M  V30 35 O 15.9107 -1.6841 0.0 0
M  V30 36 C 18.8943 -1.3705 0.0 0
M  V30 37 C 18.2842 -2.7409 0.0 0
M  V30 38 C 1.299 1.5 0.0 0 CFG=1
M  V30 39 C 2.598 3.75 0.0 0
M  V30 40 C 15.3006 -3.0544 0.0 0
M  V30 41 C 17.6741 -4.1112 0.0 0
M  V30 42 O 1.299 0.0 0.0 0
M  V30 43 C 0.0 2.25 0.0 0
M  V30 44 C 16.1823 -4.268 0.0 0
M  V30 45 C 0.0 -0.75 0.0 0 CFG=2
M  V30 46 C -1.299 1.5 0.0 0
M  V30 47 O 1.299 -1.5 0.0 0
M  V30 48 C -1.299 0.0 0.0 0
M  V30 49 C -1.299 -1.5 0.0 0 CFG=2
M  V30 50 C -2.598 2.25 0.0 0
M  V30 51 C 1.299 -3.0 0.0 0 CFG=1
M  V30 52 O -2.598 -0.75 0.0 0
M  V30 53 C -1.299 -3.0 0.0 0
M  V30 54 C 0.0 -3.75 0.0 0
M  V30 55 C 2.598 -3.75 0.0 0
M  V30 56 C 2.598 -5.25 0.0 0 CFG=1
M  V30 57 O 1.8481 -6.549 0.0 0
M  V30 58 C 3.8971 -6.0 0.0 0
M  V30 59 C 1.0981 -5.2499 0.0 0
M  V30 60 O 5.1961 -5.25 0.0 0
M  V30 61 O 3.8971 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 12 8
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 15 11 CFG=1
M  V30 15 1 12 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 22 18
M  V30 22 1 23 19
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 22 26 CFG=3
M  V30 26 1 23 27 CFG=3
M  V30 27 1 25 28 CFG=3
M  V30 28 1 29 25
M  V30 29 2 27 30
M  V30 30 1 31 28
M  V30 31 1 29 32
M  V30 32 1 29 33 CFG=3
M  V30 33 1 34 30
M  V30 34 1 31 35 CFG=1
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 38 34
M  V30 38 1 34 39 CFG=3
M  V30 39 1 35 40
M  V30 40 1 37 41
M  V30 41 1 38 42 CFG=1
M  V30 42 1 38 43
M  V30 43 1 40 44
M  V30 44 1 45 42
M  V30 45 1 43 46
M  V30 46 1 45 47 CFG=3
M  V30 47 1 45 48
M  V30 48 1 49 45
M  V30 49 1 46 50
M  V30 50 1 51 47
M  V30 51 1 49 52 CFG=1
M  V30 52 1 49 53
M  V30 53 1 51 54
M  V30 54 1 51 55 CFG=3
M  V30 55 1 56 55
M  V30 56 1 56 57 CFG=3
M  V30 57 1 56 58
M  V30 58 1 56 59
M  V30 59 2 58 60
M  V30 60 1 58 61
M  V30 61 1 12 13 CFG=3
M  V30 62 1 16 20
M  V30 63 1 23 24
M  V30 64 1 32 36
M  V30 65 1 41 44
M  V30 66 2 46 48
M  V30 67 1 53 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 6 8 10 12 14 15 22 23 25 29 31 34 38 45 49 51 56)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkvD@D`@HBC@PTF@bSXbeNlp{\^@AFRRGQQSQKQREYQZYJIRFKJ[KRIZZURZZCGcHtz_LPkUZ}EjruTuUUUUUTuUUUUUUUUTuUMDhK`iBtJqGDjQhadNQxhRiPt`rSSmHAr@ !BWrfUDGx?b@JH_X`B_c}~@Ha}uwvH_Wx?b@I~Owx?_`BH_X}RbGwQwx`BR}n_FXa}_`C_cgx?b@HSIxa}bGu~@M~NbGvH?M]}Dr]MtGx?_c?_ceJOuwtSIqLgDr]RctwPTh?_cbpXwxyMtALgwx{wXaLgvjARc}~N

>  <Molecule Name>
BTM05332

>  <Molecule Name 2>
BTM05332

>  <InChI>
InChI=1S/C44H68O16S/c1-25-21-34(57-44(23-25)35(46)12-11-31(56-44)24-41(6,49)40(47)48)26(2)9-10-30-14-18-43(55-30)19-15-33-39(59-43)38(60-61(50,51)52)29(5)37(54-33)32(45)22-28(4)36-27(3)13-17-42(58-36)16-7-8-20-53-42/h9-10,23,26-28,30-39,45-46,49H,5,7-8,11-22,24H2,1-4,6H3,(H,47,48)(H,50,51,52)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36+,37+,38-,39-,41-,42+,43-,44-/m1/s1

>  <InChiKey>
HXGHMPNSGSKORI-CXWATCTHSA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H68O16S

>  <Major_Isotope_Mass>
884.422807

>  <ALogP>
-3.243

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05332

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.25 0.0 0
M  V30 2 O 6.6961 -2.25 0.0 0
M  V30 3 O 3.6961 -2.25 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 O 5.1961 -3.75 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0 CFG=2
M  V30 7 C 3.8971 1.5 0.0 0 CFG=1
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 O 2.598 2.25 0.0 0
M  V30 10 C 5.1961 2.25 0.0 0
M  V30 11 C 1.299 0.0 0.0 0 CFG=1
M  V30 12 C 2.598 3.75 0.0 0 CFG=1
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 C 5.1961 3.75 0.0 0 CFG=2
M  V30 15 C 0.0 -0.75 0.0 0 CFG=1
M  V30 16 C 1.299 1.5 0.0 0
M  V30 17 C 3.8971 4.5 0.0 0 CFG=2
M  V30 18 C 1.299 4.5 0.0 0
M  V30 19 O 6.4951 4.5 0.0 0
M  V30 20 O -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0 CFG=1
M  V30 22 O 3.8971 6.0 0.0 0
M  V30 23 C 1.299 6.0 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0 CFG=2
M  V30 25 C -1.299 -3.0 0.0 0
M  V30 26 C 1.299 -3.0 0.0 0
M  V30 27 C 2.598 6.75 0.0 0 CFG=2
M  V30 28 O -2.598 0.75 0.0 0
M  V30 29 C -2.598 -2.25 0.0 0
M  V30 30 C -3.8971 -1.5 0.0 0
M  V30 31 O 3.8116 7.6316 0.0 0
M  V30 32 C 1.3845 7.6316 0.0 0
M  V30 33 C -3.8971 1.5 0.0 0
M  V30 34 C -5.1961 -0.75 0.0 0
M  V30 35 C 3.348 9.0582 0.0 0 CFG=2
M  V30 36 C 1.848 9.0582 0.0 0
M  V30 37 C -5.1961 0.75 0.0 0
M  V30 38 C 4.2297 10.2717 0.0 0
M  V30 39 C 3.6196 11.6421 0.0 0
M  V30 40 C 4.5013 12.8556 0.0 0 CFG=2
M  V30 41 C 5.9931 12.6988 0.0 0 CFG=1
M  V30 42 C 3.8912 14.2259 0.0 0
M  V30 43 O 6.8747 13.9123 0.0 0
M  V30 44 C 6.6032 11.3285 0.0 0
M  V30 45 C 8.3665 13.7555 0.0 0 CFG=2
M  V30 46 C 8.095 11.1717 0.0 0
M  V30 47 O 7.7564 15.1259 0.0 0
M  V30 48 C 8.9766 12.3852 0.0 0
M  V30 49 C 9.8583 13.5987 0.0 0 CFG=2
M  V30 50 C 8.7051 9.8014 0.0 0
M  V30 51 C 8.6381 16.3394 0.0 0 CFG=1
M  V30 52 O 10.4684 12.2284 0.0 0
M  V30 53 C 10.74 14.8123 0.0 0
M  V30 54 C 10.1299 16.1826 0.0 0
M  V30 55 C 8.028 17.7097 0.0 0
M  V30 56 C 8.9097 18.9232 0.0 0 CFG=1
M  V30 57 O 10.28 19.5333 0.0 0
M  V30 58 C 8.2996 20.2935 0.0 0
M  V30 59 C 10.1232 18.0415 0.0 0
M  V30 60 O 6.8078 20.4503 0.0 0
M  V30 61 O 9.1812 21.5071 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 12 9 CFG=3
M  V30 12 2 10 13
M  V30 13 1 14 10
M  V30 14 1 15 11
M  V30 15 1 11 16 CFG=1
M  V30 16 1 17 12
M  V30 17 1 12 18
M  V30 18 1 14 19 CFG=3
M  V30 19 1 15 20 CFG=3
M  V30 20 1 21 15
M  V30 21 1 17 22 CFG=1
M  V30 22 1 18 23
M  V30 23 1 24 20
M  V30 24 1 21 25
M  V30 25 1 21 26 CFG=3
M  V30 26 1 27 22 CFG=1
M  V30 27 1 24 28 CFG=1
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 35 31
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 35 38 CFG=3
M  V30 38 2 38 39
M  V30 39 1 40 39
M  V30 40 1 41 40
M  V30 41 1 40 42 CFG=1
M  V30 42 1 41 43 CFG=1
M  V30 43 1 41 44
M  V30 44 1 45 43
M  V30 45 1 44 46
M  V30 46 1 45 47 CFG=3
M  V30 47 1 45 48
M  V30 48 1 49 45
M  V30 49 1 46 50
M  V30 50 1 51 47
M  V30 51 1 49 52 CFG=1
M  V30 52 1 49 53
M  V30 53 1 51 54
M  V30 54 1 51 55 CFG=3
M  V30 55 1 56 55
M  V30 56 1 56 57 CFG=3
M  V30 57 1 56 58
M  V30 58 1 56 59
M  V30 59 2 58 60
M  V30 60 1 58 61
M  V30 61 1 14 17
M  V30 62 1 23 27
M  V30 63 1 25 29
M  V30 64 1 34 37
M  V30 65 1 35 36
M  V30 66 2 46 48
M  V30 67 1 53 54
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 6 7 11 12 14 15 17 21 24 27 35 40 41 45 49 51 56)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkvD@D`@HBC@PDILeSX|UNlp{\^@AFRRGQQIQQSJYYQZPqYIXiQSIRIZZURZV@cQXLNPbRKEZ}EjruUUMUUUUUUUTuUUUUUTuUMDhIaEDtRpgDBHiNbVIDnREPt`rSSmHEJ@ !BPA[JK}]}_`A~O}^}bKu~O}\Bb@KW_Wx@uwvH_Wx@u?q~O}_|_c~H?M]}u{vH_Xa}_`A~Oxa}b@KW_X}Rt]}~Owx?R}n_F]]}wxxSI}~NDr]MtM~NTh|SIqLgDr]RctwPTh?_cbpXwxyMtALgwx{wXaLgvjARc}~N

>  <Molecule Name>
BTM05333

>  <Molecule Name 2>
BTM05333

>  <InChI>
InChI=1S/C44H68O16S/c1-25-21-33(57-44(23-25)35(45)12-11-31(56-44)24-41(6,49)40(47)48)26(2)9-10-30-14-18-43(55-30)19-15-32-39(59-43)36(46)29(5)38(54-32)34(60-61(50,51)52)22-28(4)37-27(3)13-17-42(58-37)16-7-8-20-53-42/h9-10,23,26-28,30-39,45-46,49H,5,7-8,11-22,24H2,1-4,6H3,(H,47,48)(H,50,51,52)/b10-9+/t26-,27-,28+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <InChiKey>
KEADGNOQQNUQJF-DTIRJJSUSA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)OS(O)(=O)=O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H68O16S

>  <Major_Isotope_Mass>
884.422807

>  <ALogP>
-3.243

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05333

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.4951 3.0 0.0 0
M  V30 2 O 7.9951 3.0 0.0 0
M  V30 3 O 4.9951 3.0 0.0 0
M  V30 4 O 6.4951 1.5 0.0 0
M  V30 5 O 6.4951 4.5 0.0 0
M  V30 6 C 7.7942 0.75 0.0 0 CFG=1
M  V30 7 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 O 6.4951 0.0 0.0 0
M  V30 10 O 9.0932 -1.5 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 C 10.3923 0.75 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 14 C 10.3923 -0.75 0.0 0 CFG=1
M  V30 15 C 6.4951 -3.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0 CFG=1
M  V30 17 C 5.1961 -2.25 0.0 0
M  V30 18 C 11.6913 -1.5 0.0 0
M  V30 19 C 6.4951 -4.5 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 3.8971 1.5 0.0 0
M  V30 22 C 12.9903 -0.75 0.0 0 CFG=1
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 O 13.7403 0.549 0.0 0
M  V30 25 C 14.2894 -1.5 0.0 0
M  V30 26 C 12.2403 0.549 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0 CFG=2
M  V30 28 O 14.2894 -3.0 0.0 0
M  V30 29 O 15.5884 -0.75 0.0 0
M  V30 30 O -1.3703 -0.1398 0.0 0
M  V30 31 C -0.1567 -2.2417 0.0 0
M  V30 32 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 33 C -1.624 -2.5536 0.0 0
M  V30 34 O -2.9841 0.1157 0.0 0
M  V30 35 C -3.2556 -2.4681 0.0 0
M  V30 36 C -4.4759 0.2724 0.0 0 CFG=1
M  V30 37 C -4.7474 -2.3113 0.0 0
M  V30 38 C -5.086 1.6428 0.0 0 CFG=2
M  V30 39 C -5.3575 -0.941 0.0 0 CFG=1
M  V30 40 O -4.2043 2.8563 0.0 0
M  V30 41 C -6.5777 1.7996 0.0 0
M  V30 42 O -6.8493 -0.7842 0.0 0
M  V30 43 C -7.1878 3.1699 0.0 0
M  V30 44 C -7.4594 0.586 0.0 0 CFG=2
M  V30 45 C -8.9512 0.7428 0.0 0 CFG=1
M  V30 46 O -9.5613 2.1131 0.0 0
M  V30 47 C -9.8329 -0.4706 0.0 0
M  V30 48 C -11.3247 -0.3138 0.0 0 CFG=1
M  V30 49 C -11.9348 1.0564 0.0 0 CFG=1
M  V30 50 C -12.2063 -1.5273 0.0 0
M  V30 51 O -11.0531 2.2699 0.0 0
M  V30 52 C -13.4266 1.2132 0.0 0 CFG=1
M  V30 53 C -11.6632 3.6403 0.0 0 CFG=2
M  V30 54 C -14.0367 2.5835 0.0 0
M  V30 55 C -14.3082 -2.0E-4 0.0 0
M  V30 56 O -10.1714 3.4835 0.0 0
M  V30 57 C -13.155 3.7971 0.0 0
M  V30 58 C -12.2733 5.0106 0.0 0
M  V30 59 C -9.2897 4.697 0.0 0
M  V30 60 C -11.3916 6.2241 0.0 0
M  V30 61 C -9.8998 6.0673 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9 CFG=1
M  V30 13 1 14 10
M  V30 14 2 11 15
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 1 14 18 CFG=1
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 1 22 18
M  V30 22 2 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 27 23 CFG=1
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 32 30 CFG=1
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 36 34 CFG=3
M  V30 36 1 35 37
M  V30 37 1 38 36
M  V30 38 1 39 36
M  V30 39 1 38 40 CFG=1
M  V30 40 1 38 41
M  V30 41 1 39 42 CFG=1
M  V30 42 2 41 43
M  V30 43 1 44 41
M  V30 44 1 45 44
M  V30 45 1 45 46 CFG=3
M  V30 46 1 45 47
M  V30 47 1 48 47
M  V30 48 1 49 48
M  V30 49 1 48 50 CFG=3
M  V30 50 1 49 51 CFG=3
M  V30 51 1 52 49
M  V30 52 1 53 51
M  V30 53 1 52 54
M  V30 54 1 52 55 CFG=3
M  V30 55 1 53 56 CFG=1
M  V30 56 1 53 57
M  V30 57 1 53 58
M  V30 58 1 56 59
M  V30 59 1 58 60
M  V30 60 1 59 61
M  V30 61 1 12 14
M  V30 62 1 15 17
M  V30 63 1 32 33
M  V30 64 1 37 39
M  V30 65 1 44 42 CFG=3
M  V30 66 1 54 57
M  V30 67 1 60 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 6 7 13 14 16 22 27 32 36 38 39 44 45 48 49 52 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkvD@D`@HBC@PDRNfpy\a\iUiMv@AFRRGQRIIZIJ[ZQZZEJYJZKPjYQSJJPyZKC`I|ADfTkUVG[cruUUTuUSUMUUUUMUUUUUUUUDhQaCBlSqJdVKxlTiIeMRMSu@tsPlhER@ !BxP@`~eJOwxxSIuJOwxxlFALgTh|SIxCQwxz@tRpXTh|SIuJO`MEMtM~NKAcwXaLgvjB@tUJOwxyTa@KWtDw@Igx@bGvH?H`B_`BH_]_|bOrH@gx@bGvH@gx@bGvH@hb}_`A~Ox`BbGvH_Wx@bGvH?M]}_c}~O}]}

>  <Molecule Name>
BTM05334

>  <Molecule Name 2>
BTM05334

>  <InChI>
InChI=1S/C44H68O16S/c1-25-21-34(57-44(23-25)35(60-61(50,51)52)12-11-31(56-44)24-41(6,49)40(47)48)26(2)9-10-30-14-18-43(55-30)19-15-33-39(59-43)36(46)29(5)38(54-33)32(45)22-28(4)37-27(3)13-17-42(58-37)16-7-8-20-53-42/h9-10,23,26-28,30-39,45-46,49H,5,7-8,11-22,24H2,1-4,6H3,(H,47,48)(H,50,51,52)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <InChiKey>
NELRBQOAPUGTLD-WFXQOWMNSA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)OS(O)(=O)=O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C44H68O16S

>  <Major_Isotope_Mass>
884.422807

>  <ALogP>
-3.243

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05334

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 67 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -2.25 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0 CFG=2
M  V30 5 C 2.598 -0.75 0.0 0
M  V30 6 O 7.2451 1.299 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 5.7451 1.299 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 9.0932 0.0 0.0 0 CFG=1
M  V30 11 O 1.299 1.5 0.0 0
M  V30 12 O 0.0 -0.75 0.0 0
M  V30 13 O 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0
M  V30 15 C 11.6913 0.0 0.0 0 CFG=1
M  V30 16 C 10.3923 2.25 0.0 0
M  V30 17 O 11.6913 -1.5 0.0 0
M  V30 18 C 12.9903 0.75 0.0 0
M  V30 19 C 11.6913 1.5 0.0 0 CFG=1
M  V30 20 C 12.9903 -2.25 0.0 0 CFG=2
M  V30 21 C 14.2894 0.0 0.0 0
M  V30 22 O 12.9903 2.25 0.0 0
M  V30 23 C 12.9903 -3.75 0.0 0 CFG=1
M  V30 24 C 14.2894 -1.5 0.0 0
M  V30 25 C 15.5884 0.75 0.0 0
M  V30 26 C 14.2894 -4.5 0.0 0
M  V30 27 C 11.6913 -4.5 0.0 0
M  V30 28 C 14.2894 -6.0 0.0 0
M  V30 29 C 15.5884 -6.75 0.0 0 CFG=2
M  V30 30 O 15.7452 -8.2417 0.0 0
M  V30 31 C 16.9587 -6.1398 0.0 0
M  V30 32 C 17.2124 -8.5536 0.0 0 CFG=2
M  V30 33 C 17.9624 -7.2546 0.0 0
M  V30 34 O 16.3308 -9.7671 0.0 0
M  V30 35 C 18.7042 -8.7104 0.0 0
M  V30 36 C 16.9409 -11.1375 0.0 0 CFG=1
M  V30 37 C 19.3143 -10.0807 0.0 0
M  V30 38 C 16.0592 -12.351 0.0 0 CFG=2
M  V30 39 C 18.4326 -11.2942 0.0 0 CFG=1
M  V30 40 O 14.5674 -12.1942 0.0 0
M  V30 41 C 16.6693 -13.7213 0.0 0
M  V30 42 O 19.0427 -12.6646 0.0 0
M  V30 43 C 15.7876 -14.9348 0.0 0
M  V30 44 C 18.1611 -13.8781 0.0 0 CFG=2
M  V30 45 C 18.7712 -15.2484 0.0 0 CFG=1
M  V30 46 O 17.8895 -16.4619 0.0 0
M  V30 47 C 20.263 -15.4052 0.0 0
M  V30 48 C 20.8731 -16.7755 0.0 0 CFG=1
M  V30 49 C 19.9914 -17.989 0.0 0 CFG=1
M  V30 50 C 22.3648 -16.9323 0.0 0
M  V30 51 O 18.4996 -17.8323 0.0 0
M  V30 52 C 20.6015 -19.3594 0.0 0 CFG=1
M  V30 53 C 17.6179 -19.0458 0.0 0 CFG=2
M  V30 54 C 19.7198 -20.5729 0.0 0
M  V30 55 C 22.0933 -19.5162 0.0 0
M  V30 56 O 17.0078 -17.6755 0.0 0
M  V30 57 C 18.228 -20.4161 0.0 0
M  V30 58 C 16.7362 -20.2593 0.0 0
M  V30 59 C 15.516 -17.5187 0.0 0
M  V30 60 C 15.2445 -20.1025 0.0 0
M  V30 61 C 14.6344 -18.7322 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 10 7 CFG=3
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 19 15
M  V30 19 1 20 17 CFG=1
M  V30 20 2 18 21
M  V30 21 1 19 22 CFG=1
M  V30 22 1 23 20
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 23 27 CFG=1
M  V30 27 2 26 28
M  V30 28 1 29 28 CFG=1
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 32 30 CFG=1
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 32 35
M  V30 35 1 36 34 CFG=3
M  V30 36 1 35 37
M  V30 37 1 38 36
M  V30 38 1 39 36
M  V30 39 1 38 40 CFG=1
M  V30 40 1 38 41
M  V30 41 1 39 42 CFG=1
M  V30 42 2 41 43
M  V30 43 1 44 41
M  V30 44 1 45 44
M  V30 45 1 45 46 CFG=3
M  V30 46 1 45 47
M  V30 47 1 48 47
M  V30 48 1 49 48
M  V30 49 1 48 50 CFG=3
M  V30 50 1 49 51 CFG=3
M  V30 51 1 52 49
M  V30 52 1 53 51
M  V30 53 1 52 54
M  V30 54 1 52 55 CFG=3
M  V30 55 1 53 56 CFG=1
M  V30 56 1 53 57
M  V30 57 1 53 58
M  V30 58 1 56 59
M  V30 59 1 58 60
M  V30 60 1 59 61
M  V30 61 1 16 19
M  V30 62 1 21 24
M  V30 63 1 32 33
M  V30 64 1 37 39
M  V30 65 1 44 42 CFG=3
M  V30 66 1 54 57
M  V30 67 1 60 61
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 10 15 19 20 23 29 32 36 38 39 44 45 48 49 52 53)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gkvF@x@@D@B`htF@eRyByRkR[mdTRdVtTJTfRTVarbRfRfbtJfTTrbdNWaHTz_@QIeJuUavx|uUTuUUMUSUUUUSUUUUUUUUQLBdQqDdrIiCb~KEJRYSTcT}PMLtKJ@l` !BS]C_cbpXDr_wXhCQvjC_cbpXS]@SIxCQS]@lFBpXKAaRctwP`MF@tRpXKAaRcuJO`MEMtBpX`METa@KWtDw@Igx@bKvH@h`B_`BHo]_|bOrH@gx@bKvH@gx@bKvH@hb}_`A~Ox`BbKvHoWx@bKvH@m^}_c}~O}^}

>  <Molecule Name>
BTM05335

>  <Molecule Name 2>
BTM05335

>  <InChI>
InChI=1S/C46H71NO14/c1-26-21-35(59-46(23-26)36(49)12-11-32(58-46)24-43(6,54)42(53)47-25-37(50)51)27(2)9-10-31-14-18-45(57-31)19-15-34-41(61-45)38(52)30(5)40(56-34)33(48)22-29(4)39-28(3)13-17-44(60-39)16-7-8-20-55-44/h9-10,23,27-29,31-36,38-41,48-49,52,54H,5,7-8,11-22,24-25H2,1-4,6H3,(H,47,53)(H,50,51)/b10-9+/t27-,28-,29+,31+,32+,33+,34-,35+,36-,38-,39+,40+,41-,43-,44+,45-,46-/m1/s1

>  <InChiKey>
WYVJBQFIQAZYCH-MYESRBNYSA-N

>  <SMILES>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(=O)NCC(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C46H71NO14

>  <Major_Isotope_Mass>
861.487456

>  <ALogP>
-4.0308

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05335

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_SMILE>
[C@@]12([C@@H](CC[C@H](O1)C[C@](C(O)=O)(O)C)O)O[C@@H](CC(=C2)C)[C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@H]5[C@@H](C(=C)[C@H](O[C@@H]5CC4)[C@H](C[C@@H]([C@@H]6[C@H](C)CC[C@]7(O6)OCCCC7)C)O)O)C

>  <Precursor_InChI>
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

>  <Precursor_InChIKey>
QNDVLZJODHBUFM-WFXQOWMNSA-N

>  <Precursor_Major_Isotope_Mass>
804.4659

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 12.9903 6.7499 0.0 0
M  V30 2 C 11.6913 5.9999 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 11.6913 4.4999 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 9.0932 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 9.0932 4.5 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 O 7.7942 3.7499 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 P 6.4951 4.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 S 5.1961 3.7499 0.0 0
M  V30 15 O 6.4951 5.9999 0.0 0
M  V30 16 C 6.4951 2.9999 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 10.3923 -0.75 0.0 0
M  V30 19 C 5.1961 6.7499 0.0 0
M  V30 20 C 5.1961 2.2499 0.0 0
M  V30 21 C 7.7942 2.2499 0.0 0
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 O 10.3923 -2.25 0.0 0
M  V30 24 N 11.6913 0.0 0.0 0
M  V30 25 C 5.1961 0.7499 0.0 0
M  V30 26 C 7.7942 0.7499 0.0 0
M  V30 27 O 9.0932 -3.0 0.0 0
M  V30 28 C 6.4951 -2.9999 0.0 0
M  V30 29 C 12.9903 -0.75 0.0 0
M  V30 30 C 6.4951 0.0 0.0 0
M  V30 31 C 6.4951 -4.5 0.0 0
M  V30 32 C 14.2894 0.0 0.0 0
M  V30 33 C 5.1961 -5.25 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 3.8971 -4.4999 0.0 0
M  V30 37 C 5.1961 -6.75 0.0 0
M  V30 38 O 6.4951 -7.5 0.0 0
M  V30 39 O 3.8971 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 31 33
M  V30 33 2 32 34
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 8
M  V30 40 1 26 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\AJ@@nlYGFehTZVPLPbHDBMOBpHrJJKIIIRJYQJYJYEYQRqcbZzB@jijhI`ZJfi`@@@ !B_`BH?M_|bKu~@Gx@upKW@gx@uwvH?M\BmGbHo_Mxuwu~@Hc|WrgJDM\BbOsW?OMx|wa~@M]}_`CJDM\BupKW_]]}_`A~O}\B_`CW_P

>  <Molecule Name>
BTM05336

>  <Molecule Name 2>
BTM05336

>  <InChI>
InChI=1S/C23H26BrClN3O8PS2/c1-35-37(38,13-5-3-2-4-6-13)36-18-10-15(25)14(24)9-19(18)39-12-17(22(32)27-11-21(30)31)28-20(29)8-7-16(26)23(33)34/h2-6,9-10,16-17H,7-8,11-12,26H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
YLVDWTDIDBDPBX-UHFFFAOYSA-N

>  <SMILES>
P(OC1=CC(Cl)=C(C=C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Br)(=S)(C=2C=CC=CC2)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26BrClN3O8PS2

>  <Major_Isotope_Mass>
680.977083

>  <ALogP>
2.8532

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05336

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(OC1=CC(Cl)=C(C=C1Cl)Br)(=S)(C=2C=CC=CC2)OC

>  <Precursor_InChI>
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

>  <Precursor_InChIKey>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
409.8699

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 O 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 Cl 12.9903 6.7499 0.0 0
M  V30 13 P 11.6913 9.0 0.0 0
M  V30 14 N 7.7942 -0.75 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 S 11.6913 10.4999 0.0 0
M  V30 17 O 12.9903 8.25 0.0 0
M  V30 18 C 10.3923 9.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 C 14.2894 8.9999 0.0 0
M  V30 23 C 10.3923 11.25 0.0 0
M  V30 24 C 9.0932 9.0 0.0 0
M  V30 25 O 6.4951 1.5 0.0 0
M  V30 26 C 5.1961 -0.75 0.0 0
M  V30 27 C 12.9903 -0.75 0.0 0
M  V30 28 C 9.0932 12.0 0.0 0
M  V30 29 C 7.7942 9.75 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0
M  V30 31 C 14.2894 0.0 0.0 0
M  V30 32 C 7.7942 11.25 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 O 15.5884 -0.75 0.0 0
M  V30 35 O 14.2894 1.5 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 1 29 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\AJ@KBlY@lahTZVPH``HtbCOCpHrJJIIIISRISJJ[KIYSRq`P{zBBJjfihF`hfi`@@@ !BbOq~@Hb}u?rH_Hc|uwvHoXb}u?rH_Hc|uwu~@D@V_`CJK}_|bOsW@ha||wm@JWx@uwu~@Lhorb?W?M_|PBgW_]]}_`A~O}_|_`CW_P

>  <Molecule Name>
BTM05337

>  <Molecule Name 2>
BTM05337

>  <InChI>
InChI=1S/C23H26Cl2N3O8PS2/c1-35-37(38,13-5-3-2-4-6-13)36-18-9-15(25)19(10-14(18)24)39-12-17(22(32)27-11-21(30)31)28-20(29)8-7-16(26)23(33)34/h2-6,9-10,16-17H,7-8,11-12,26H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
KSVKXAILCSSEPJ-UHFFFAOYSA-N

>  <SMILES>
P(OC1=CC(Cl)=C(C=C1Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=S)(C=2C=CC=CC2)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26Cl2N3O8PS2

>  <Major_Isotope_Mass>
637.027599

>  <ALogP>
2.7692

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05337

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(OC1=CC(Cl)=C(C=C1Cl)Br)(=S)(C=2C=CC=CC2)OC

>  <Precursor_InChI>
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

>  <Precursor_InChIKey>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
409.8699

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 3.75 0.0 0
M  V30 2 C 9.0932 4.5 0.0 0
M  V30 3 C 10.3923 3.7499 0.0 0
M  V30 4 C 9.0932 6.0 0.0 0
M  V30 5 S 10.3923 2.25 0.0 0
M  V30 6 C 11.6913 4.4999 0.0 0
M  V30 7 C 10.3923 6.7499 0.0 0
M  V30 8 C 9.0932 1.5 0.0 0
M  V30 9 C 11.6913 5.9999 0.0 0
M  V30 10 Cl 10.3923 8.25 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 O 12.9903 6.7499 0.0 0
M  V30 13 N 7.7942 -0.75 0.0 0
M  V30 14 C 10.3923 -0.75 0.0 0
M  V30 15 P 14.2894 5.9999 0.0 0
M  V30 16 C 6.4951 0.0 0.0 0
M  V30 17 O 10.3923 -2.25 0.0 0
M  V30 18 N 11.6913 0.0 0.0 0
M  V30 19 S 15.5884 6.7499 0.0 0
M  V30 20 O 14.2894 4.4999 0.0 0
M  V30 21 C 14.2894 7.4999 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 15.5884 3.7499 0.0 0
M  V30 26 C 15.5884 8.2499 0.0 0
M  V30 27 C 12.9903 8.2499 0.0 0
M  V30 28 C 3.8971 0.0 0.0 0
M  V30 29 C 14.2894 0.0 0.0 0
M  V30 30 C 15.5884 9.7499 0.0 0
M  V30 31 C 12.9903 9.7499 0.0 0
M  V30 32 C 2.598 -0.75 0.0 0
M  V30 33 O 15.5884 -0.75 0.0 0
M  V30 34 O 14.2894 1.5 0.0 0
M  V30 35 C 14.2894 10.4999 0.0 0
M  V30 36 N 2.598 -2.25 0.0 0
M  V30 37 C 1.299 0.0 0.0 0
M  V30 38 O 1.299 1.5 0.0 0
M  V30 39 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 2 27 31
M  V30 31 1 28 32
M  V30 32 2 29 33
M  V30 33 1 29 34
M  V30 34 2 30 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 2 37 38
M  V30 38 1 37 39
M  V30 39 1 7 9
M  V30 40 1 31 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enQ\AJ@CHl]@lj`XZVPLP`HdbGOAHHrJJIIIZIJJQSYSKIJKQq`QyFBBJjiffhJBXi`@@@ !BbKu~Oxc|uwvHoXb}upJH?Hc|uwvHo]_|_c~H?M]}bKwW_T@V_`CJKwx?upI~Oxc||wm@J]]}uwwJK|houpKW@gx?PBe~@M]}_c?W?@

>  <Molecule Name>
BTM05338

>  <Molecule Name 2>
BTM05338

>  <InChI>
InChI=1S/C23H26BrClN3O8PS2/c1-35-37(38,13-5-3-2-4-6-13)36-18-10-19(14(24)9-15(18)25)39-12-17(22(32)27-11-21(30)31)28-20(29)8-7-16(26)23(33)34/h2-6,9-10,16-17H,7-8,11-12,26H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)

>  <InChiKey>
FITSERNWZIBBQQ-UHFFFAOYSA-N

>  <SMILES>
P(OC1=CC(=C(C=C1Cl)Br)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(=S)(C=2C=CC=CC2)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H26BrClN3O8PS2

>  <Major_Isotope_Mass>
680.977083

>  <ALogP>
2.7258

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05338

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
P(OC1=CC(Cl)=C(C=C1Cl)Br)(=S)(C=2C=CC=CC2)OC

>  <Precursor_InChI>
InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

>  <Precursor_InChIKey>
CVRALZAYCYJELZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
409.8699

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.5018 -5.3053 0.0 0
M  V30 2 C 9.1891 -4.5474 0.0 0
M  V30 3 O 7.8763 -5.3053 0.0 0
M  V30 4 C 9.1891 -3.0316 0.0 0
M  V30 5 O 7.8763 -2.2737 0.0 0
M  V30 6 C 10.5018 -2.2737 0.0 0
M  V30 7 C 7.8763 -0.7579 0.0 0
M  V30 8 O 11.8145 -3.0316 0.0 0
M  V30 9 C 10.5018 -0.7579 0.0 0
M  V30 10 O 6.5636 0.0 0.0 0
M  V30 11 C 9.1891 0.0 0.0 0
M  V30 12 O 11.8145 0.0 0.0 0
M  V30 13 C 5.2509 -0.7579 0.0 0
M  V30 14 O 9.1891 1.5158 0.0 0
M  V30 15 C 5.2509 -2.2737 0.0 0
M  V30 16 C 3.9381 0.0 0.0 0
M  V30 17 C 3.9381 -3.0316 0.0 0
M  V30 18 C 6.5636 -3.0316 0.0 0
M  V30 19 C 2.6254 -0.7579 0.0 0
M  V30 20 C 3.9381 -4.5474 0.0 0
M  V30 21 C 6.5636 -4.5474 0.0 0
M  V30 22 C 1.3127 0.0 0.0 0
M  V30 23 C 5.2509 -5.3053 0.0 0
M  V30 24 N 0.0 -0.7579 0.0 0
M  V30 25 C 5.2509 -6.8211 0.0 0
M  V30 26 C -1.3127 0.0 0.0 0
M  V30 27 C 0.0 -2.2737 0.0 0
M  V30 28 C 6.7667 -6.8211 0.0 0
M  V30 29 C 5.2509 -8.3369 0.0 0
M  V30 30 C 3.7351 -6.8211 0.0 0
M  V30 31 C -2.6254 -0.7579 0.0 0
M  V30 32 C -1.4086 -2.8628 0.0 0
M  V30 33 C -2.6254 -2.2737 0.0 0
M  V30 34 C -3.9381 -3.0316 0.0 0
M  V30 35 O -5.2509 -2.2737 0.0 0
M  V30 36 C -2.6254 -3.7895 0.0 0
M  V30 37 C -3.9381 -4.5474 0.0 0
M  V30 38 C -2.436 -5.2816 0.0 0
M  V30 39 C -1.0519 -3.3064 0.0 0
M  V30 40 C -5.2509 -5.3053 0.0 0
M  V30 41 C -3.0044 -5.3053 0.0 0
M  V30 42 C -1.3127 -6.0632 0.0 0
M  V30 43 C 0.0 -3.7895 0.0 0
M  V30 44 C -5.2509 -6.8211 0.0 0
M  V30 45 C -2.6254 -6.8211 0.0 0
M  V30 46 C 0.0 -5.3053 0.0 0
M  V30 47 C -3.9381 -7.579 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 31 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 2 36 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 2 39 43
M  V30 43 1 40 44
M  V30 44 2 41 45
M  V30 45 2 42 46
M  V30 46 2 44 47
M  V30 47 1 9 11
M  V30 48 1 21 23
M  V30 49 1 32 33
M  V30 50 1 43 46
M  V30 51 1 45 47
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\xA@@N`DBNIMKD\bfbTTrVfbRRrTTbUrdtTRRVDTJZ~AUmM]ZjjjjBBJjjjj@@@H`@@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m}~`M\}EtHH`e_|PTAAPM\}BHIW?Gz@_`CWOX`BW|fUDE_|U?sWOU_|\wcWO[Qxu?q~Ot@ieQCWO]\}mGbt^Gx?eQ@

>  <Molecule Name>
BTM05339

>  <Molecule Name 2>
BTM05339

>  <InChI>
InChI=1S/C38H49NO8/c1-37(2,3)26-18-16-25(17-19-26)30(46-36-33(42)31(40)32(41)34(47-36)35(43)44)15-10-22-39-23-20-29(21-24-39)38(45,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-34,36,40-42,45H,10,15,20-24H2,1-3H3,(H,43,44)

>  <InChiKey>
CALJBSWMMIWXTM-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(O)(C2=CC=CC=C2)C3CCN(CCCC(OC4OC(C(O)=O)C(C(C4O)O)O)C5=CC=C(C(C)(C)C)C=C5)CC3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H49NO8

>  <Major_Isotope_Mass>
647.345818

>  <ALogP>
2.1123

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05339

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)(C2=CC=CC=C2)C3CCN(CCCC(O)C4=CC=C(C(C)(C)C)C=C4)CC3)=C1

>  <Precursor_InChI>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

>  <Precursor_InChIKey>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.3137

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 4.4999 0.0 0
M  V30 2 C 9.5262 3.9999 0.0 0
M  V30 3 O 8.6602 4.4999 0.0 0
M  V30 4 C 9.5262 2.9999 0.0 0
M  V30 5 O 8.6602 2.4999 0.0 0
M  V30 6 C 10.3923 2.4999 0.0 0
M  V30 7 C 8.6602 1.4999 0.0 0
M  V30 8 O 11.2583 2.9999 0.0 0
M  V30 9 C 10.3923 1.4999 0.0 0
M  V30 10 O 7.7942 0.9999 0.0 0
M  V30 11 C 9.5262 0.9999 0.0 0
M  V30 12 O 11.2583 0.9999 0.0 0
M  V30 13 C 6.9282 1.4999 0.0 0
M  V30 14 O 9.5262 0.0 0.0 0
M  V30 15 C 6.9282 2.4999 0.0 0
M  V30 16 C 6.9282 0.4999 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 7.7942 2.9999 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 C 5.8131 -0.0162 0.0 0
M  V30 21 C 7.7942 0.0 0.0 0
M  V30 22 C 5.1961 1.4999 0.0 0
M  V30 23 C 6.1669 -0.0774 0.0 0
M  V30 24 C 7.7942 3.9999 0.0 0
M  V30 25 C 6.0621 4.0 0.0 0
M  V30 26 C 6.0621 -0.9999 0.0 0
M  V30 27 C 7.7942 -1.0 0.0 0
M  V30 28 C 4.3301 0.9999 0.0 0
M  V30 29 C 5.1961 -0.5 0.0 0
M  V30 30 C 6.9282 4.4999 0.0 0
M  V30 31 C 6.9282 -1.5 0.0 0
M  V30 32 N 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 -0.5 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 C 1.732 -0.5 0.0 0
M  V30 36 C 0.866 0.0 0.0 0
M  V30 37 O 0.866 1.0 0.0 0
M  V30 38 C 0.0 -0.5 0.0 0
M  V30 39 C -0.866 0.0 0.0 0
M  V30 40 C 0.0 -1.4999 0.0 0
M  V30 41 C -1.732 -0.4999 0.0 0
M  V30 42 C -0.866 -1.9999 0.0 0
M  V30 43 C -1.732 -1.4999 0.0 0
M  V30 44 C -2.598 -1.9999 0.0 0
M  V30 45 C -2.098 -2.866 0.0 0
M  V30 46 C -3.4641 -2.4999 0.0 0
M  V30 47 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 26 31
M  V30 31 1 28 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 2 40 42
M  V30 42 2 41 43
M  V30 43 1 43 44
M  V30 44 1 44 45
M  V30 45 1 44 46
M  V30 46 1 44 47
M  V30 47 1 9 11
M  V30 48 1 25 30
M  V30 49 1 27 31
M  V30 50 1 29 32
M  V30 51 1 42 43
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eo\xA@@O`DBNIMKB\bfbTTrVdtTTRRRVuRRfbRrdDTFnV^N~eUZjjjj`B`B`jj`@jhH@@@ !Bml_]CZrY`cJNTrrYwPvlVTHrceNNtrd@kIgFkJNySCELc`uBo_Kat}IBqnOFkLZlh{fcnTpqSCDMPnGSqnMLL]IBSCGRPiflSCErpb[cSIELdR[cSCGRPmqef^L

>  <Molecule Name>
BTM05340

>  <Molecule Name 2>
BTM05340

>  <InChI>
InChI=1S/C38H49NO8/c1-37(2,3)26-18-16-25(17-19-26)30(40)15-10-22-39-23-20-29(21-24-39)38(27-11-6-4-7-12-27,28-13-8-5-9-14-28)47-36-33(43)31(41)32(42)34(46-36)35(44)45/h4-9,11-14,16-19,29-34,36,40-43H,10,15,20-24H2,1-3H3,(H,44,45)

>  <InChiKey>
UZMUYEHERJAUQM-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(OC2OC(C(O)=O)C(C(C2O)O)O)(C3=CC=CC=C3)C4CCN(CCCC(O)C5=CC=C(C(C)(C)C)C=C5)CC4)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H49NO8

>  <Major_Isotope_Mass>
647.345818

>  <ALogP>
2.1123

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05340

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)(C2=CC=CC=C2)C3CCN(CCCC(O)C4=CC=C(C(C)(C)C)C=C4)CC3)=C1

>  <Precursor_InChI>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

>  <Precursor_InChIKey>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.3137

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.5785 1.5192 0.0 0
M  V30 2 O 5.0592 1.5192 0.0 0
M  V30 3 O 8.0977 1.5192 0.0 0
M  V30 4 O 6.5785 0.0 0.0 0
M  V30 5 O 6.5785 3.0384 0.0 0
M  V30 6 C 5.2628 -0.7596 0.0 0 CFG=2
M  V30 7 C 5.2628 -2.2788 0.0 0
M  V30 8 C 3.9471 0.0 0.0 0
M  V30 9 C 3.9471 -3.0384 0.0 0
M  V30 10 C 6.5785 -3.0384 0.0 0
M  V30 11 C 2.6314 -0.7596 0.0 0
M  V30 12 C 3.9471 -4.5577 0.0 0
M  V30 13 C 6.5785 -4.5577 0.0 0
M  V30 14 C 1.3157 0.0 0.0 0
M  V30 15 C 5.2628 -5.3173 0.0 0
M  V30 16 N 0.0 -0.7596 0.0 0
M  V30 17 C 5.2628 -6.8365 0.0 0
M  V30 18 C -1.3157 0.0 0.0 0
M  V30 19 C 0.0 -2.2788 0.0 0
M  V30 20 C 6.782 -6.8365 0.0 0
M  V30 21 C 5.2628 -8.3558 0.0 0
M  V30 22 C 3.7435 -6.8365 0.0 0
M  V30 23 C -2.6314 -0.7596 0.0 0
M  V30 24 C -1.4118 -2.8692 0.0 0
M  V30 25 C -2.6314 -2.2788 0.0 0
M  V30 26 C -3.9471 -3.0384 0.0 0
M  V30 27 O -5.2628 -2.2788 0.0 0
M  V30 28 C -2.6314 -3.7981 0.0 0
M  V30 29 C -3.9471 -4.5577 0.0 0
M  V30 30 C -2.4415 -5.2936 0.0 0
M  V30 31 C -1.0543 -3.3139 0.0 0
M  V30 32 C -5.2628 -5.3173 0.0 0
M  V30 33 C -3.0112 -5.3173 0.0 0
M  V30 34 C -1.3157 -6.0769 0.0 0
M  V30 35 C 0.0 -3.7981 0.0 0
M  V30 36 C -5.2628 -6.8365 0.0 0
M  V30 37 C -2.6314 -6.8365 0.0 0
M  V30 38 C 0.0 -5.3173 0.0 0
M  V30 39 C -3.9471 -7.5962 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 32 36
M  V30 36 2 33 37
M  V30 37 2 34 38
M  V30 38 2 36 39
M  V30 39 1 13 15
M  V30 40 1 24 25
M  V30 41 1 35 38
M  V30 42 1 37 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enUXJH@OHDLBE`@cIIChhddleEHe\iMEDdecGNadZRVUjhHHjjjjh@@@HHJJ@@ !BmGos^}_|bOsWoWx?u?phWS\}u{v^Wyy_u?pwO]^}_c?W?Gx?bKvUKu|Vu{wWoWx?u{vt^}_||wm~@M]}Wq[JK}_|u?ss^?M{uwwJKp

>  <Molecule Name>
BTM05341

>  <Molecule Name 2>
BTM05341

>  <InChI>
InChI=1S/C32H41NO5S/c1-31(2,3)26-18-16-25(17-19-26)30(38-39(35,36)37)15-10-22-33-23-20-29(21-24-33)32(34,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34H,10,15,20-24H2,1-3H3,(H,35,36,37)

>  <InChiKey>
VFRICSCXBYPFIN-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C(O)(C2=CC=CC=C2)C3CCN(CCCC(OS(O)(=O)=O)C4=CC=C(C(C)(C)C)C=C4)CC3)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H41NO5S

>  <Major_Isotope_Mass>
551.270544

>  <ALogP>
3.7082

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05341

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C(O)(C2=CC=CC=C2)C3CCN(CCCC(O)C4=CC=C(C(C)(C)C)C=C4)CC3)=C1

>  <Precursor_InChI>
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

>  <Precursor_InChIKey>
GUGOEEXESWIERI-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
471.3137

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O 0.0 -1.5 0.0 0
M  V30 6 C 0.0 0.5 0.0 0
M  V30 7 C -0.866 0.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C 0.0 1.5 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O -1.732 -1.4999 0.0 0
M  V30 12 C -0.866 -2.9999 0.0 0
M  V30 13 C -2.598 -1.9999 0.0 0
M  V30 14 O 0.0 -3.4999 0.0 0
M  V30 15 C -1.732 -3.4999 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 18 O -1.732 -4.4999 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -4.3301 -1.9999 0.0 0
M  V30 21 O -3.4641 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3 CFG=2
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 3 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuAr@BJmENR`bLbRdRRaTTrb\FZjzjjfh@@ !Bu?q~@M_|_`AUKu|Vu?qUK?M{m{u~`M\BbOrw?M]}_hA~@Gx?u?sW?@

>  <Molecule Name>
BTM05342

>  <Molecule Name 2>
BTM05342

>  <InChI>
InChI=1S/C13H17ClO7/c1-3-13(4-2,5-6-14)21-12-9(17)7(15)8(16)10(20-12)11(18)19/h1,5-10,12,15-17H,4H2,2H3,(H,18,19)

>  <InChiKey>
QVPCVYXUELXQBC-UHFFFAOYSA-N

>  <SMILES>
C(OC1OC(C(O)=O)C(C(C1O)O)O)(C=CCl)(C#C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H17ClO7

>  <Major_Isotope_Mass>
320.066281

>  <ALogP>
-1.0994

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05342

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(O)(C=CCl)(C#C)CC

>  <Precursor_InChI>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3

>  <Precursor_InChIKey>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0341

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.5 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 C 8.6602 -0.5 0.0 0
M  V30 4 S 7.7942 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 O 7.7942 -1.9999 0.0 0
M  V30 8 C 8.6602 -2.5 0.0 0
M  V30 9 C 9.5262 -2.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 8.6602 -3.5 0.0 0
M  V30 12 C 9.5262 -2.9999 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.0621 1.0 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 3 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgqq@CAfst^cv\DQ`HrIQJQYJEQSYIQRrjjkjfZjZf@@ !Buwu~O}]}bGwW?KQ{bOss^}]}bOsJK}_|_c?W_]]}bGu~O}_|_c?W_Xa}u?rH?Gx?_`CW_Wx?u?p

>  <Molecule Name>
BTM05343

>  <Molecule Name 2>
BTM05343

>  <InChI>
InChI=1S/C17H26ClN3O7S/c1-3-17(28,4-2)12(7-18)29-9-11(15(25)20-8-14(23)24)21-13(22)6-5-10(19)16(26)27/h1,10-12,28H,4-9,19H2,2H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
AAHHXIPVCXNFPO-UHFFFAOYSA-N

>  <SMILES>
C(O)(C(CCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(C#C)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H26ClN3O7S

>  <Major_Isotope_Mass>
451.117999

>  <ALogP>
-2.1776

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05343

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0225

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(O)(C=CCl)(C#C)CC

>  <Precursor_InChI>
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3

>  <Precursor_InChIKey>
ZEHYJZXQEQOSON-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
144.0341

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 N 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O -0.866 0.0 0.0 0
M  V30 10 C 0.0 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 O 0.866 -2.0 0.0 0
M  V30 13 C -0.866 -1.9999 0.0 0
M  V30 14 C -2.598 0.0 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -0.866 -2.9999 0.0 0
M  V30 17 O -2.598 1.0 0.0 0
M  V30 18 O -3.4641 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flypH@HHXB`m^CENQJJEQJJYQF\uMUUTu@@@ !BbOrHoXc|_c~HoWx@bOrH_Wx@b@KW?Hc|bGu~@Gx@_c~H@hc|

>  <Molecule Name>
BTM05344

>  <Molecule Name 2>
BTM05344

>  <InChI>
InChI=1S/C8H13N3O8/c1-11(10-18)8(17)9-6-4(14)2(12)3(13)5(19-6)7(15)16/h2-6,12-14H,1H3,(H,9,17)(H,15,16)

>  <InChiKey>
KSMSAVHWCBSQQL-UHFFFAOYSA-N

>  <SMILES>
CN(C(=O)NC1C(C(O)C(C(O1)C(O)=O)O)O)N=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H13N3O8

>  <Major_Isotope_Mass>
279.070264

>  <ALogP>
-2.0788

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05344

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZRKWMRDKSOPRRS-UHFFFAOYSA-N

>  <Precursor_SMILE>
CN(C(=O)N)N=O

>  <Precursor_InChI>
InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

>  <Precursor_InChIKey>
ZRKWMRDKSOPRRS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
103.0381

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.4364 -2.8715 0.0 0
M  V30 2 C 2.6058 -2.2567 0.0 0
M  V30 3 C 3.9087 -3.0089 0.0 0
M  V30 4 C 2.6058 -0.7522 0.0 0
M  V30 5 Cl 3.9087 -4.5134 0.0 0
M  V30 6 C 5.2116 -2.2567 0.0 0
M  V30 7 C 3.9087 0.0 0.0 0
M  V30 8 C 1.3029 0.0 0.0 0
M  V30 9 C 5.2116 -0.7522 0.0 0
M  V30 10 O 3.9087 1.5044 0.0 0
M  V30 11 C 0.0 -0.7522 0.0 0
M  V30 12 Cl 6.5145 0.0 0.0 0
M  V30 13 C 5.2116 2.2567 0.0 0
M  V30 14 C -1.3029 0.0 0.0 0
M  V30 15 C 0.0 -2.2567 0.0 0
M  V30 16 O 6.5145 1.5044 0.0 0
M  V30 17 C 5.2116 3.7611 0.0 0
M  V30 18 Cl -1.3029 1.5044 0.0 0
M  V30 19 C -2.6058 -0.7522 0.0 0
M  V30 20 O 1.0979 -3.3242 0.0 0
M  V30 21 C -1.3029 -3.0089 0.0 0
M  V30 22 C 7.8174 2.2567 0.0 0
M  V30 23 O 3.9087 4.5134 0.0 0
M  V30 24 C 6.5145 4.5134 0.0 0
M  V30 25 Cl -3.9087 0.0 0.0 0
M  V30 26 C -2.6058 -2.2567 0.0 0
M  V30 27 Cl -1.3029 -4.5134 0.0 0
M  V30 28 C 9.1203 1.5044 0.0 0
M  V30 29 C 7.8174 3.7611 0.0 0
M  V30 30 O 6.5145 6.0178 0.0 0
M  V30 31 O 9.1203 0.0 0.0 0
M  V30 32 O 10.4232 2.2567 0.0 0
M  V30 33 O 9.1203 4.5134 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 2 19 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 24 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 7 9
M  V30 34 1 21 26
M  V30 35 1 24 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\PAF@IOLfkgo`PH`bHtbHh`ZHVbLbbbfRRTtTTRffTubXDJfzN``bjBhbjJihH@@ !BCMWtbgz[_lPLuPsUl}U~fwz[_|pLuPsUl}U~qGRJ_am~fsNJ}HhsboSUl}Utu[MU_lQ~qORJ_am~fw{D}MWtuP

>  <Molecule Name>
BTM05345

>  <Molecule Name 2>
BTM05345

>  <InChI>
InChI=1S/C19H14Cl6O8/c20-6-2-8(22)12(26)4(10(6)24)1-5-11(25)7(21)3-9(23)16(5)32-19-15(29)13(27)14(28)17(33-19)18(30)31/h2-3,13-15,17,19,26-29H,1H2,(H,30,31)

>  <InChiKey>
BAYFYNRLGYVENX-UHFFFAOYSA-N

>  <SMILES>
O(C1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H14Cl6O8

>  <Major_Isotope_Mass>
579.881983

>  <ALogP>
5.5814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05345

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <Precursor_InChIKey>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.8498

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.4762 6.8018 0.0 0
M  V30 2 C 6.5451 6.0461 0.0 0
M  V30 3 C 5.236 6.8018 0.0 0
M  V30 4 C 6.5451 4.5345 0.0 0
M  V30 5 Cl 5.236 8.3133 0.0 0
M  V30 6 C 3.927 6.0461 0.0 0
M  V30 7 C 5.236 3.7788 0.0 0
M  V30 8 C 7.8541 3.7788 0.0 0
M  V30 9 C 3.927 4.5345 0.0 0
M  V30 10 O 5.236 2.2672 0.0 0
M  V30 11 C 9.1631 4.5345 0.0 0
M  V30 12 Cl 2.618 3.7788 0.0 0
M  V30 13 C 10.4721 3.7788 0.0 0
M  V30 14 C 9.1631 6.0461 0.0 0
M  V30 15 S 10.4721 2.2672 0.0 0
M  V30 16 C 11.7811 4.5345 0.0 0
M  V30 17 O 8.043 6.8018 0.0 0
M  V30 18 C 10.4721 6.8018 0.0 0
M  V30 19 C 9.1631 1.5115 0.0 0
M  V30 20 Cl 13.0902 3.7788 0.0 0
M  V30 21 C 11.7811 6.0461 0.0 0
M  V30 22 Cl 10.4721 8.3133 0.0 0
M  V30 23 C 9.1631 0.0 0.0 0
M  V30 24 N 7.8541 -0.7557 0.0 0
M  V30 25 C 10.4721 -0.7557 0.0 0
M  V30 26 C 6.5451 0.0 0.0 0
M  V30 27 O 10.4721 -2.2672 0.0 0
M  V30 28 N 11.7811 0.0 0.0 0
M  V30 29 O 6.5451 1.5115 0.0 0
M  V30 30 C 5.236 -0.7557 0.0 0
M  V30 31 C 13.0902 -0.7557 0.0 0
M  V30 32 C 3.927 0.0 0.0 0
M  V30 33 C 14.3992 0.0 0.0 0
M  V30 34 C 2.618 -0.7557 0.0 0
M  V30 35 O 15.7082 -0.7557 0.0 0
M  V30 36 O 14.3992 1.5115 0.0 0
M  V30 37 N 2.618 -2.2672 0.0 0
M  V30 38 C 1.309 0.0 0.0 0
M  V30 39 O 1.309 1.5115 0.0 0
M  V30 40 O 0.0 -0.7557 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\AF@NmbY@ecd\V^PH`bHtbG@cJHjbLbbbfRVfbbTrlRbfrRbec@dQTDDUADTUTsUSTp@@@ !BiPMS_nhCiSre@zTC@G{j@~hCz`Ne@tq~iPOjONhCTw{j@tq~SGze@zTCzcqL_jT|zcqS_nh|iSqL_jT|zcsjODq~SGzeONhCzcreODq~

>  <Molecule Name>
BTM05346

>  <Molecule Name 2>
BTM05346

>  <InChI>
InChI=1S/C23H22Cl5N3O8S/c24-10-4-11(25)19(35)8(18(10)28)3-9-20(36)12(26)5-13(27)21(9)40-7-15(22(37)30-6-17(33)34)31-16(32)2-1-14(29)23(38)39/h4-5,14-15,35-36H,1-3,6-7,29H2,(H,30,37)(H,31,32)(H,33,34)(H,38,39)

>  <InChiKey>
LIMLZLVLOKYTDP-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)Cl)O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H22Cl5N3O8S

>  <Major_Isotope_Mass>
674.957024

>  <ALogP>
3.902

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05346

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <Precursor_InChIKey>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.8498

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 6.0621 5.9999 0.0 0
M  V30 3 C 6.0621 6.9999 0.0 0
M  V30 4 C 5.1961 5.5 0.0 0
M  V30 5 Cl 6.9282 7.4999 0.0 0
M  V30 6 C 5.1961 7.5 0.0 0
M  V30 7 C 4.3301 6.0 0.0 0
M  V30 8 C 5.1961 4.4999 0.0 0
M  V30 9 C 4.3301 7.0 0.0 0
M  V30 10 O 3.4641 5.5 0.0 0
M  V30 11 C 6.0621 3.9999 0.0 0
M  V30 12 Cl 3.4641 7.5 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0
M  V30 15 Cl 5.1961 2.5 0.0 0
M  V30 16 C 6.9282 2.4999 0.0 0
M  V30 17 O 7.1653 5.579 0.0 0
M  V30 18 C 7.7942 3.9999 0.0 0
M  V30 19 S 6.9282 1.4999 0.0 0
M  V30 20 C 7.7942 2.9999 0.0 0
M  V30 21 Cl 8.6602 4.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\AF@NmbY@ecd\V^PH`bHtbGHaHHJbLbbbfRVfbffQTRbfrRbec@dVTDDUADQUTsUSTp@@@ !BiTOjPsM~CGzePzUCiUps_cM~_wzePzUCiUsjPsM~zeps_jUCiUreWCM~iTLs_niCiUpL_jUCzeps_cM~iUrePsM~zdLs_jUCiUsjWCM~

>  <Molecule Name>
BTM05347

>  <Molecule Name 2>
BTM05347

>  <InChI>
InChI=1S/C23H22Cl5N3O8S/c24-10-4-11(25)20(35)8(18(10)27)3-9-19(28)15(5-12(26)21(9)36)40-7-14(22(37)30-6-17(33)34)31-16(32)2-1-13(29)23(38)39/h4-5,13-14,35-36H,1-3,6-7,29H2,(H,30,37)(H,31,32)(H,33,34)(H,38,39)

>  <InChiKey>
IFCNUORRLSULEE-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H22Cl5N3O8S

>  <Major_Isotope_Mass>
674.957024

>  <ALogP>
3.902

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05347

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <Precursor_InChIKey>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.8498

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 5.4999 0.0 0
M  V30 2 C 7.7942 5.9999 0.0 0
M  V30 3 C 7.7942 6.9999 0.0 0
M  V30 4 C 8.6602 5.4999 0.0 0
M  V30 5 Cl 6.9282 7.4999 0.0 0
M  V30 6 C 8.6602 7.4999 0.0 0
M  V30 7 C 9.5262 5.9999 0.0 0
M  V30 8 C 8.6602 4.4999 0.0 0
M  V30 9 C 9.5262 6.9999 0.0 0
M  V30 10 O 10.3923 5.4999 0.0 0
M  V30 11 C 7.7942 3.9999 0.0 0
M  V30 12 Cl 10.3923 7.4999 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 Cl 6.7045 5.6118 0.0 0
M  V30 16 C 6.0621 4.0 0.0 0
M  V30 17 O 8.6602 2.4999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 Cl 5.1961 4.5 0.0 0
M  V30 20 C 6.0621 3.0 0.0 0
M  V30 21 S 6.9282 1.4999 0.0 0
M  V30 22 C 6.0621 0.9999 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 N 5.1961 -0.5 0.0 0
M  V30 25 C 6.9282 -0.5 0.0 0
M  V30 26 C 4.3301 0.0 0.0 0
M  V30 27 O 6.9282 -1.4999 0.0 0
M  V30 28 N 7.7942 0.0 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0
M  V30 31 C 8.6602 -0.5 0.0 0
M  V30 32 C 2.598 0.0 0.0 0
M  V30 33 C 9.5262 0.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0
M  V30 35 O 10.3923 -0.5 0.0 0
M  V30 36 O 9.5262 1.0 0.0 0
M  V30 37 N 1.732 -1.5 0.0 0
M  V30 38 C 0.866 0.0 0.0 0
M  V30 39 O 0.866 1.0 0.0 0
M  V30 40 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 1 33 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 2 38 39
M  V30 39 1 38 40
M  V30 40 1 7 9
M  V30 41 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaY\AF@NmbY@ecd\V^PH`bHtbGHaJHJBLbbbfRVfbffJTRbfrRbec@dVTDDUADQUTsUSTp@@@ !B_aotu[OUCHi~Fwx[_rrsuSOUL}U~Fwx[LxhLu[OU_bRsuWx[LxhsbcOULxhsuWxdLxhLbcNJ_bPsuWxdLxhsbcOUL}U~IGx[Lxi~ICOU

>  <Molecule Name>
BTM05348

>  <Molecule Name 2>
BTM05348

>  <InChI>
InChI=1S/C23H22Cl5N3O8S/c24-10-4-12(26)20(35)8(18(10)27)3-9-19(28)11(25)5-15(21(9)36)40-7-14(22(37)30-6-17(33)34)31-16(32)2-1-13(29)23(38)39/h4-5,13-14,35-36H,1-3,6-7,29H2,(H,30,37)(H,31,32)(H,33,34)(H,38,39)

>  <InChiKey>
SLVUPWGOMJSKFV-UHFFFAOYSA-N

>  <SMILES>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)O)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H22Cl5N3O8S

>  <Major_Isotope_Mass>
674.957024

>  <ALogP>
3.902

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05348

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2

>  <Precursor_InChIKey>
ACGUYXCXAPNIKK-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
403.8498

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0291 9.4849 0.0 0
M  V30 2 C 4.639 8.0293 0.0 0
M  V30 3 C 5.7046 6.9637 0.0 0
M  V30 4 C 3.1834 7.6393 0.0 0
M  V30 5 C 5.3146 5.5081 0.0 0
M  V30 6 C 2.7934 6.1837 0.0 0
M  V30 7 C 3.859 5.1181 0.0 0
M  V30 8 C 6.3801 4.4426 0.0 0
M  V30 9 C 3.469 3.6625 0.0 0 CFG=2
M  V30 10 C 5.9901 2.987 0.0 0 CFG=2
M  V30 11 C 4.5345 2.597 0.0 0 CFG=1
M  V30 12 C 2.0134 3.2725 0.0 0
M  V30 13 C 7.0557 1.9214 0.0 0
M  V30 14 C 4.1445 1.1414 0.0 0 CFG=1
M  V30 15 C 1.6233 1.8169 0.0 0
M  V30 16 C 2.6889 0.7514 0.0 0 CFG=2
M  V30 17 C 4.9652 -0.1223 0.0 0
M  V30 18 C 2.61 -0.7534 0.0 0 CFG=2
M  V30 19 C 1.2529 0.4802 0.0 0
M  V30 20 C 4.0169 -1.2935 0.0 0
M  V30 21 O 1.3196 -0.1344 0.0 0
M  V30 22 C 1.3462 -1.5742 0.0 0
M  V30 23 C 0.0 -0.7534 0.0 0
M  V30 24 C 0.238 -2.6488 0.0 0
M  V30 25 O -0.1075 -2.1495 0.0 0
M  V30 26 C -1.305 0.0 0.0 0
M  V30 27 C -1.305 -3.0138 0.0 0
M  V30 28 O -1.305 1.5069 0.0 0
M  V30 29 C -2.61 -0.7534 0.0 0
M  V30 30 C -1.305 -4.5208 0.0 0
M  V30 31 C -2.61 -2.2604 0.0 0
M  V30 32 O -3.9151 0.0 0.0 0
M  V30 33 O 0.0 -5.2742 0.0 0
M  V30 34 O -2.61 -5.2742 0.0 0
M  V30 35 O -3.9151 -3.0138 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 11 9 CFG=1
M  V30 11 1 9 12 CFG=3
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 11
M  V30 14 1 12 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 3 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 6 7
M  V30 36 1 10 11
M  V30 37 1 15 16
M  V30 38 1 18 20
M  V30 39 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 10 11 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el^PA@@@Bamo`XT\bbRfRbRttRaRfTTrbhXdT\|brN^ZijjjjjnjjfjjXDTbTed|TR@@ !BFuH[SWyhzuH[Toyhz|t[TimRztw~ZAoMzuH[ToxXAxVG~eGhoUSb@AmRO]P[Tn]Qjob}uNaN_URgTZkxjocen{wTo]P

>  <Molecule Name>
BTM05349

>  <Molecule Name 2>
BTM05349

>  <InChI>
InChI=1S/C27H36O8/c1-4-27(35-25-22(31)20(29)21(30)23(34-25)24(32)33)10-8-18-19-13(2)11-14-12-15(28)5-6-16(14)17(19)7-9-26(18,27)3/h1,13,17-23,25,29-31H,5-12H2,2-3H3,(H,32,33)/t13-,17-,18+,19-,20?,21?,22?,23?,25?,26+,27+/m1/s1

>  <InChiKey>
BMKLFOYBGNQSMM-VKIUSXJCSA-N

>  <SMILES>
C12=C(C[C@H]([C@H]3[C@H]4[C@](CC[C@H]13)([C@@](C#C)(OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C)C)CC(CC2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H36O8

>  <Major_Isotope_Mass>
488.241018

>  <ALogP>
-0.2271

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05349

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WZDGZWOAQTVYBX-XOINTXKNSA-N

>  <Precursor_SMILE>
C12=C(C[C@H]([C@H]3[C@H]4[C@](CC[C@H]13)([C@@](C#C)(O)CC4)C)C)CC(CC2)=O

>  <Precursor_InChI>
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1

>  <Precursor_InChIKey>
WZDGZWOAQTVYBX-XOINTXKNSA-N

>  <Precursor_Major_Isotope_Mass>
312.2089

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.0159 7.1418 0.0 0
M  V30 2 C 7.4282 6.3328 0.0 0
M  V30 3 C 6.4282 6.3328 0.0 0
M  V30 4 C 7.7372 5.3817 0.0 0
M  V30 5 Cl 5.8404 7.1418 0.0 0
M  V30 6 C 6.1191 5.3817 0.0 0
M  V30 7 Cl 8.7362 5.4257 0.0 0
M  V30 8 C 6.9282 4.7939 0.0 0
M  V30 9 C 7.5803 4.1024 0.0 0
M  V30 10 Cl 5.1201 5.4257 0.0 0
M  V30 11 C 6.276 4.1024 0.0 0
M  V30 12 Cl 6.502 3.7742 0.0 0
M  V30 13 Cl 7.3543 3.7742 0.0 0
M  V30 14 C 7.7372 3.0877 0.0 0
M  V30 15 C 6.1191 3.0877 0.0 0
M  V30 16 Cl 8.6882 2.7787 0.0 0
M  V30 17 C 6.9282 2.4999 0.0 0
M  V30 18 S 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.9999 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 9 11
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\FA@Bah^io`\RPH`bHXbIHcRHLbOHbHHrJJJSSQXpiJIQSYIQRrc`QQpJZjjjjjjYjijZh@@ !B\}U~VwNJ]MUsuWyDIWmsuWy[\xjs_vlfZtYkVUgdsQM[_cUsVwxu\}UtVwxJ]Em~uWPu\}UtVwy[_cUsMWOU]HisVw{U]CUs

>  <Molecule Name>
BTM05350

>  <Molecule Name 2>
BTM05350

>  <InChI>
InChI=1S/C20H22Cl7N3O6S/c21-13-9(3-6-12(13)19(25)15(23)14(22)18(6,24)20(19,26)27)37-5-8(16(34)29-4-11(32)33)30-10(31)2-1-7(28)17(35)36/h6-9,12-13H,1-5,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
KXLNXQVIXHGCFD-UHFFFAOYSA-N

>  <SMILES>
C1(CC2C(C1Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Cl7N3O6S

>  <Major_Isotope_Mass>
676.9049

>  <ALogP>
0.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05350

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIWJNBZANLAXMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC2C(C1Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

>  <Precursor_InChIKey>
BIWJNBZANLAXMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7977

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.8699 3.4876 0.0 0
M  V30 2 C 9.9189 3.7966 0.0 0
M  V30 3 C 9.6098 4.7477 0.0 0
M  V30 4 C 9.1098 3.2088 0.0 0
M  V30 5 Cl 10.1976 5.5567 0.0 0
M  V30 6 C 8.6098 4.7477 0.0 0
M  V30 7 Cl 9.4604 2.2723 0.0 0
M  V30 8 C 8.3008 3.7966 0.0 0
M  V30 9 C 7.8447 2.9627 0.0 0
M  V30 10 Cl 8.343 5.7114 0.0 0
M  V30 11 C 7.4416 4.2032 0.0 0
M  V30 12 Cl 7.1993 3.8868 0.0 0
M  V30 13 Cl 7.4627 3.0762 0.0 0
M  V30 14 C 6.9282 2.4999 0.0 0
M  V30 15 C 6.4282 4.0388 0.0 0
M  V30 16 S 6.9282 1.4999 0.0 0
M  V30 17 C 6.1191 3.0877 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 Cl 5.1681 2.7787 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 N 5.1961 -0.5 0.0 0
M  V30 22 C 6.9282 -0.5 0.0 0
M  V30 23 C 4.3301 0.0 0.0 0
M  V30 24 O 6.9282 -1.4999 0.0 0
M  V30 25 N 7.7942 0.0 0.0 0
M  V30 26 O 4.3301 1.0 0.0 0
M  V30 27 C 3.4641 -0.5 0.0 0
M  V30 28 C 8.6602 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 9.5262 0.0 0.0 0
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 O 10.3923 -0.5 0.0 0
M  V30 33 O 9.5262 1.0 0.0 0
M  V30 34 N 1.732 -1.5 0.0 0
M  V30 35 C 0.866 0.0 0.0 0
M  V30 36 O 0.866 1.0 0.0 0
M  V30 37 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 6 8
M  V30 38 1 9 11
M  V30 39 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ej^\FA@Bah^io`\RPH`bHXbIHcRHLbO@aJHrJJJSSQXsIZIQSYIQRrc`QQpJZjjjjjjYjijZh@@ !B\}U~VwNJ]MUsuWyDIWmsuWy[\xjs_vlfZtYkVUgdsQL[uem~V^P[uhJ\V^PdbUgd`ip[uhJ\V^QYyAoVF}ZBgMwCV^RBgAoV

>  <Molecule Name>
BTM05351

>  <Molecule Name 2>
BTM05351

>  <InChI>
InChI=1S/C20H22Cl7N3O6S/c21-7-3-6-12(19(25)15(23)14(22)18(6,24)20(19,26)27)13(7)37-5-9(16(34)29-4-11(32)33)30-10(31)2-1-8(28)17(35)36/h6-9,12-13H,1-5,28H2,(H,29,34)(H,30,31)(H,32,33)(H,35,36)

>  <InChiKey>
XLJPIZAAXJXWBD-UHFFFAOYSA-N

>  <SMILES>
C1(CC2C(C1SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H22Cl7N3O6S

>  <Major_Isotope_Mass>
676.9049

>  <ALogP>
0.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05351

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BIWJNBZANLAXMG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(CC2C(C1Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl

>  <Precursor_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

>  <Precursor_InChIKey>
BIWJNBZANLAXMG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
405.7977

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 19 O 0.6386 -2.1636 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 21 N -2.5771 -0.7318 0.0 0
M  V30 22 O -1.4894 -2.6159 0.0 0
M  V30 23 C -3.0771 0.1341 0.0 0
M  V30 24 C -3.2463 -1.475 0.0 0
M  V30 25 N -2.7681 1.0852 0.0 0
M  V30 26 C -4.0553 -0.0737 0.0 0
M  V30 27 N -4.1598 -1.0682 0.0 0
M  V30 28 C -3.4373 1.8283 0.0 0
M  V30 29 C -4.7244 0.6693 0.0 0
M  V30 30 N -4.4154 1.6204 0.0 0
M  V30 31 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 20 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 20
M  V30 33 1 26 27
M  V30 34 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZE@@Baekg`DBNIMKODjdfyYm_eg[e]DTbrfVNnZjjjjjjhDBjBGHEHed`@ !B[hCgGKCbjBMnPCCbyqrpXfbc[dAn`NG_lNIhhu{_dLi`ASj`CH_JKxA^POecI|a|_g~LQr`]\Fw^oy{_

>  <Molecule Name>
BTM05352

>  <Molecule Name 2>
BTM05352

>  <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(25)6(22)4(30-14)1-29-16-10(26)7(23)8(24)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6-,7?,8?,9-,10?,11?,14-,16?/m1/s1

>  <InChiKey>
MJBQYOOLMKFRGL-SCWLXKASSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N5O10

>  <Major_Isotope_Mass>
443.128842

>  <ALogP>
-3.8593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05352

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 4.0 0.0 0
M  V30 2 C -0.866 3.0 0.0 0
M  V30 3 O -1.732 2.5 0.0 0
M  V30 4 C 0.0 2.5 0.0 0
M  V30 5 O 0.0 1.5 0.0 0
M  V30 6 C 0.866 2.9999 0.0 0
M  V30 7 C 0.866 0.9999 0.0 0
M  V30 8 O 0.866 4.0 0.0 0
M  V30 9 C 1.732 2.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 O 2.598 2.9999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 2.598 0.9999 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 16 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 17 O -1.1214 0.8848 0.0 0
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 19 O -1.0826 -1.7024 0.0 0
M  V30 20 C 0.6386 -2.1636 0.0 0
M  V30 21 N -2.5771 -0.7318 0.0 0
M  V30 22 O 1.5896 -1.8546 0.0 0
M  V30 23 C -3.0771 0.1341 0.0 0
M  V30 24 C -3.2463 -1.475 0.0 0
M  V30 25 N -2.7681 1.0852 0.0 0
M  V30 26 C -4.0553 -0.0737 0.0 0
M  V30 27 N -4.1598 -1.0682 0.0 0
M  V30 28 C -3.4373 1.8283 0.0 0
M  V30 29 C -4.7244 0.6693 0.0 0
M  V30 30 N -4.4154 1.6204 0.0 0
M  V30 31 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=1
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 1 26 27
M  V30 34 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZE@@Baekg`DBNIMK@djdfyYm^yo[e]DTbRfVNnZjjjjjjhDBjBCHyOEE@@ !Bvj@`AjoDGsdzXNoDHHZkQA|yNfCZX@Woj|PLa|~U`ExcYu{_Y~sJKzz@POecI|a|_g~LQr`]\Fw^oy{_

>  <Molecule Name>
BTM05353

>  <Molecule Name 2>
BTM05353

>  <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-9(26)10(4(1-22)29-14)30-16-8(25)6(23)7(24)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6?,7?,8?,9-,10-,11?,14-,16?/m1/s1

>  <InChiKey>
HEWOPUGQFYHWOJ-OBZILHKKSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N5O10

>  <Major_Isotope_Mass>
443.128842

>  <ALogP>
-3.8593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05353

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.5 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -2.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 16 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 17 O -1.5826 -0.8364 0.0 0
M  V30 18 N -1.1214 0.8848 0.0 0
M  V30 19 O 0.6386 -2.1636 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 21 C -2.035 1.2916 0.0 0
M  V30 22 C -0.4523 1.628 0.0 0
M  V30 23 C -1.4894 -2.6159 0.0 0
M  V30 24 N -2.9485 0.8848 0.0 0
M  V30 25 C -1.9304 2.2861 0.0 0
M  V30 26 N -0.9523 2.494 0.0 0
M  V30 27 O -0.9016 -3.4249 0.0 0
M  V30 28 C -3.7575 1.4726 0.0 0
M  V30 29 C -2.7394 2.8739 0.0 0
M  V30 30 N -3.653 2.4671 0.0 0
M  V30 31 N -2.6349 3.8684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=1
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 28 30
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 17 20
M  V30 33 1 25 26
M  V30 34 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZE@@Hnikg`DBNIMK@delbfbTTrVfbffTRRJDTBrFfNnZjjjjjj`XBjBCHyOEd`@ !B`Ixb|MpWG[^@gmqWHoA\Eqvw`Iz@gm}AwA\cYsOX[skJKsj`syU@~VLgY~sH_Gy?cD^n`B`]\Fw^oy{_

>  <Molecule Name>
BTM05354

>  <Molecule Name 2>
BTM05354

>  <InChI>
InChI=1S/C16H21N5O10/c17-12-5-13(19-2-18-12)21(3-20-5)14-10(6(23)4(1-22)29-14)30-16-9(26)7(24)8(25)11(31-16)15(27)28/h2-4,6-11,14,16,22-26H,1H2,(H,27,28)(H2,17,18,19)/t4-,6-,7?,8?,9?,10-,11?,14-,16?/m1/s1

>  <InChiKey>
RVUMKKQSJDMDBM-HACPNWLVSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N5O10

>  <Major_Isotope_Mass>
443.128842

>  <ALogP>
-3.8593

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05354

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 N -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0
M  V30 18 N -4.538 0.9781 0.0 0
M  V30 19 C -5.1961 -0.4999 0.0 0
M  V30 20 N -5.1961 -1.4999 0.0 0
M  V30 21 C -5.5325 1.0826 0.0 0
M  V30 22 N -5.9392 0.1691 0.0 0
M  V30 23 C -6.9174 -0.0387 0.0 0 CFG=2
M  V30 24 O -7.6605 0.6303 0.0 0
M  V30 25 C -7.3241 -0.9523 0.0 0 CFG=2
M  V30 26 C -8.5266 0.1303 0.0 0 CFG=1
M  V30 27 O -6.8241 -1.8183 0.0 0
M  V30 28 C -8.3187 -0.8477 0.0 0 CFG=1
M  V30 29 C -9.4401 0.537 0.0 0
M  V30 30 O -8.9878 -1.5909 0.0 0
M  V30 31 O -10.2491 -0.0506 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 23 22 CFG=1
M  V30 23 1 23 24
M  V30 24 1 25 23
M  V30 25 1 26 24
M  V30 26 1 25 27 CFG=3
M  V30 27 1 28 25
M  V30 28 1 26 29 CFG=1
M  V30 29 1 28 30 CFG=3
M  V30 30 1 29 31
M  V30 31 1 9 11
M  V30 32 1 19 20
M  V30 33 1 21 22
M  V30 34 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 23 25 26 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodZE@@IGHlj`DBNMKNekglbfbTTrVfTRQTRbrDTRrJjfvZjjj`HFjjjbbFdLiim@@ !BZKrHG\G@urIhoLG@bAwApM\bZKqhoLG@p\@X`c]b`XCOYWx@YrJSNA~zeU@oNepXP\C@WeNxIypzxJ{@

>  <Molecule Name>
BTM05355

>  <Molecule Name 2>
BTM05355

>  <InChI>
InChI=1S/C16H21N5O10/c22-1-4-6(23)10(27)15(30-4)21-3-19-5-12(17-2-18-13(5)21)20-14-9(26)7(24)8(25)11(31-14)16(28)29/h2-4,6-11,14-15,22-27H,1H2,(H,28,29)(H,17,18,20)/t4-,6-,7?,8?,9?,10-,11?,14?,15-/m1/s1

>  <InChiKey>
DATTXFDILXDLRG-PBIXJLFYSA-N

>  <SMILES>
N1(C2=C(C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC=N2)N=C1)[C@@H]4O[C@@H]([C@H]([C@H]4O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N5O10

>  <Major_Isotope_Mass>
443.128842

>  <ALogP>
-3.7125

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05355

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O -1.4894 -2.6159 0.0 0
M  V30 15 C -3.0771 0.1341 0.0 0
M  V30 16 C -3.2463 -1.475 0.0 0
M  V30 17 N -2.7681 1.0852 0.0 0
M  V30 18 C -4.0553 -0.0737 0.0 0
M  V30 19 N -4.1598 -1.0682 0.0 0
M  V30 20 C -3.4373 1.8283 0.0 0
M  V30 21 C -4.7244 0.6693 0.0 0
M  V30 22 N -4.4154 1.6204 0.0 0
M  V30 23 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 10 12
M  V30 24 1 18 19
M  V30 25 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsir@CASUlDXIqU`AFRRGJIQYSQIYRuEIZkUUUU@`UAFPTdmH@ !BcX|_AfbckhCawvbcWm~Prf@ENj@La|ho`Ey@~VLgrGq~_xqGJAup[]z?gm|

>  <Molecule Name>
BTM05356

>  <Molecule Name 2>
BTM05356

>  <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChiKey>
WMPDNIYDPOEJTM-KQYNXXCUSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13N5O7S

>  <Major_Isotope_Mass>
347.053569

>  <ALogP>
-2.2634

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05356

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.1214 0.8848 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O 0.4307 -3.1418 0.0 0
M  V30 15 C -3.0771 0.1341 0.0 0
M  V30 16 C -3.2463 -1.475 0.0 0
M  V30 17 N -2.7681 1.0852 0.0 0
M  V30 18 C -4.0553 -0.0737 0.0 0
M  V30 19 N -4.1598 -1.0682 0.0 0
M  V30 20 C -3.4373 1.8283 0.0 0
M  V30 21 C -4.7244 0.6693 0.0 0
M  V30 22 N -4.4154 1.6204 0.0 0
M  V30 23 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 10 11
M  V30 24 1 18 19
M  V30 25 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsir@CASUlDXHIU`AFRRGQQSYSQIYRUEIZkUUUU@`UAJQdxiP@ !BDr_wxfP[Nj@E{prGsyV@WbMgWm}g{LhokhA@~VLgrGq~_xqGJAup[]z?gm|

>  <Molecule Name>
BTM05357

>  <Molecule Name 2>
BTM05357

>  <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChiKey>
IHIJZFTZWJYOSV-KQYNXXCUSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13N5O7S

>  <Major_Isotope_Mass>
347.053569

>  <ALogP>
-2.2634

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05357

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 N -1.1214 0.8848 0.0 0
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -0.4523 1.628 0.0 0
M  V30 14 C -2.035 1.2916 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 N 0.5476 1.628 0.0 0
M  V30 17 C -0.9523 2.494 0.0 0
M  V30 18 N -1.9304 2.2861 0.0 0
M  V30 19 O -0.9016 -3.4249 0.0 0
M  V30 20 C 1.0476 2.494 0.0 0
M  V30 21 C -0.4523 3.36 0.0 0
M  V30 22 N 0.5476 3.36 0.0 0
M  V30 23 N -0.9523 4.2261 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 1 9 12
M  V30 24 1 17 18
M  V30 25 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnsir@I^cUlDXHIRPAFRRGQQSSJIIEBtFIZkUUUTC@UAJQdxmH@ !BkqjvPAvw`E{_PRMgL}aoNlhoNjCOeTCyXr]g{La|_g~LQzz@JAup[]z?gm|

>  <Molecule Name>
BTM05358

>  <Molecule Name 2>
BTM05358

>  <InChI>
InChI=1S/C10H13N5O7S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChiKey>
OQILNDDXIVXBRJ-KQYNXXCUSA-N

>  <SMILES>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3OS(O)(=O)=O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13N5O7S

>  <Major_Isotope_Mass>
347.053569

>  <ALogP>
-2.2634

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05358

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC=N2)N=C1)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

>  <Precursor_InChIKey>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 N 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 O 1.732 -1.5 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 1.732 1.5 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbepH@HHXBdcAbgJRsOrs[MoMSUUUST@@ !BbOrHoXc|_c~HoWx@uwvH?Ha}_`BH@m_|b@JH_Wx@_`A~Ox`BbOp

>  <Molecule Name>
BTM05359

>  <Molecule Name 2>
BTM05359

>  <InChI>
InChI=1S/C9H15N3O8/c1-2-12(11-19)9(18)10-7-5(15)3(13)4(14)6(20-7)8(16)17/h3-7,13-15H,2H2,1H3,(H,10,18)(H,16,17)

>  <InChiKey>
VNYCAYVSDZJJHD-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)N(CC)N=O)C1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H15N3O8

>  <Major_Isotope_Mass>
293.085914

>  <ALogP>
-1.8284

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05359

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FUSGACRLAFQQRL-UHFFFAOYSA-N

>  <Precursor_SMILE>
NC(=O)N(CC)N=O

>  <Precursor_InChI>
InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)

>  <Precursor_InChIKey>
FUSGACRLAFQQRL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
117.0538

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 N 4.3301 0.0 0.0 0 CHG=1
M  V30 3 O 4.3301 1.0 0.0 0 CHG=-1
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 O 1.732 -1.5 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C -1.732 -0.4999 0.0 0
M  V30 13 O 0.866 -2.0 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 O -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`hBH@PsdcAbgLIQrSZvrs[MoMTuUUST@@ !B_c?WoXa}_c~H_X`B_c~H__C|_m~H_]]}|GvH_G{__c}~@Hb}bKt

>  <Molecule Name>
BTM05360

>  <Molecule Name 2>
BTM05360

>  <InChI>
InChI=1S/C9H13NO10/c11-3(1-2-10(17)18)19-9-6(14)4(12)5(13)7(20-9)8(15)16/h4-7,9,12-14H,1-2H2,(H,15,16)

>  <InChiKey>
JVWCUWDEDJXTIQ-UHFFFAOYSA-N

>  <SMILES>
O(C(=O)CC[N+](=O)[O-])C1OC(C(O)C(O)C1O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO10

>  <Major_Isotope_Mass>
295.053946

>  <ALogP>
-1.5597

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05360

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0218

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 N 6.0621 0.0 0.0 0 CHG=1
M  V30 3 O 6.0621 0.9999 0.0 0 CHG=-1
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 N 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dcuJAHxDY]bTyIm[VZijX@@ !Buwu~O}_|uwwW?Gx@uwwW@m]}_c?W@`

>  <Molecule Name>
BTM05361

>  <Molecule Name 2>
BTM05361

>  <InChI>
InChI=1S/C5H8N2O5/c8-4(1-2-7(11)12)6-3-5(9)10/h1-3H2,(H,6,8)(H,9,10)

>  <InChiKey>
MPPNTXMXXRXCGY-UHFFFAOYSA-N

>  <SMILES>
C(=O)(CC[N+](=O)[O-])NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C5H8N2O5

>  <Major_Isotope_Mass>
176.043321

>  <ALogP>
-0.5941

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05361

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC(=O)CC[N+](=O)[O-]

>  <Precursor_InChI>
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

>  <Precursor_InChIKey>
WBLZUCOIBUDNBV-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
119.0218

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.0 0.0 0
M  V30 2 C 12.9903 0.9999 0.0 0
M  V30 3 N 13.8564 1.4999 0.0 0
M  V30 4 C 12.1243 1.4999 0.0 0
M  V30 5 C 13.8564 2.4999 0.0 0
M  V30 6 N 11.2583 0.9999 0.0 0
M  V30 7 C 12.1243 2.4999 0.0 0
M  V30 8 N 12.9903 2.9999 0.0 0
M  V30 9 N 14.7224 2.9999 0.0 0
M  V30 10 C 10.3923 1.4999 0.0 0
M  V30 11 N 11.2583 2.9999 0.0 0
M  V30 12 C 14.7224 3.9999 0.0 0
M  V30 13 C 10.3923 2.4999 0.0 0
M  V30 14 C 9.5262 0.9999 0.0 0
M  V30 15 O 15.5884 4.4999 0.0 0
M  V30 16 C 13.8564 4.4999 0.0 0
M  V30 17 N 8.6602 1.4999 0.0 0
M  V30 18 C 15.5884 5.4999 0.0 0
M  V30 19 O 12.9903 3.9999 0.0 0
M  V30 20 C 13.8564 5.4999 0.0 0
M  V30 21 C 7.7942 0.9999 0.0 0
M  V30 22 C 16.4544 5.9999 0.0 0
M  V30 23 C 14.7224 5.9999 0.0 0
M  V30 24 O 12.9903 5.9999 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 C 7.7942 0.0 0.0 0
M  V30 27 O 17.3205 5.4999 0.0 0
M  V30 28 O 16.4544 6.9999 0.0 0
M  V30 29 O 14.7224 6.9999 0.0 0
M  V30 30 C 6.0621 0.9999 0.0 0
M  V30 31 C 6.9282 -0.5 0.0 0
M  V30 32 C 6.0621 0.0 0.0 0
M  V30 33 C 5.1961 -0.5 0.0 0
M  V30 34 O 5.1961 -1.4999 0.0 0
M  V30 35 N 4.3301 0.0 0.0 0
M  V30 36 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 37 C 3.4641 -1.5 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 O 2.598 -1.9999 0.0 0
M  V30 40 O 4.3301 -2.0 0.0 0
M  V30 41 C 1.732 -0.5 0.0 0
M  V30 42 C 0.866 0.0 0.0 0
M  V30 43 O 0.866 1.0 0.0 0
M  V30 44 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 2 30 32
M  V30 32 1 32 33
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 36 35 CFG=3
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 41 42
M  V30 42 2 42 43
M  V30 43 1 42 44
M  V30 44 1 7 8
M  V30 45 1 11 13
M  V30 46 1 20 23
M  V30 47 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_^C@@DJNAE@dPGDnemchV^U]\bbTTRrffRbTrbbrnTrbbJcGBafSSwsREAEUUU@tAMTuMDPXh@ !B_`AH@m\B_lBgoW{@U?rH?M_|i?rH_W{@u{u~Ox`BupJH_Wx@bGwWoWx?b@JH@m\B_c?WoXa}bGwWo]^}_c?WoWx?upKWoWx?upJHo]^}u{wW?Gx@u{t

>  <Molecule Name>
BTM05362

>  <Molecule Name 2>
BTM05362

>  <InChI>
InChI=1S/C25H27N7O12/c33-13(34)6-5-12(23(40)41)29-20(38)9-1-3-10(4-2-9)26-7-11-8-27-19-14(28-11)21(39)31-25(30-19)32-22-17(37)15(35)16(36)18(44-22)24(42)43/h1-4,8,12,15-18,22,26,35-37H,5-7H2,(H,29,38)(H,33,34)(H,40,41)(H,42,43)(H2,27,30,31,32,39)/t12-,15?,16?,17?,18?,22?/m0/s1

>  <InChiKey>
GSQPDLFFWGFPKV-ALXLWIAUSA-N

>  <SMILES>
N=1C(C=2N=C(CNC3=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C3)C=NC2NC1NC4OC(C(O)C(O)C4O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H27N7O12

>  <Major_Isotope_Mass>
617.171769

>  <ALogP>
-1.8198

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05362

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OVBPIULPVIDEAO-LBPRGKRZSA-N

>  <Precursor_SMILE>
N=1C(C=2N=C(CNC3=CC=C(C(N[C@H](C(=O)O)CCC(=O)O)=O)C=C3)C=NC2NC1N)=O

>  <Precursor_InChI>
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

>  <Precursor_InChIKey>
OVBPIULPVIDEAO-LBPRGKRZSA-N

>  <Precursor_Major_Isotope_Mass>
441.1396

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 12.9904 -2.25 0.0 0
M  V30 2 C 12.9904 -0.75 0.0 0
M  V30 3 S 11.6913 0.0 0.0 0
M  V30 4 C 14.2894 0.0 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 F 15.0394 1.299 0.0 0
M  V30 7 F 13.5394 1.299 0.0 0
M  V30 8 O 15.5884 -0.75 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 C 16.8875 0.0 0.0 0
M  V30 11 N 7.7942 -0.75 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 O 7.7942 2.25 0.0 0
M  V30 15 N 10.3923 2.25 0.0 0
M  V30 16 O 6.4952 1.5 0.0 0
M  V30 17 C 5.1961 -0.75 0.0 0
M  V30 18 C 10.3923 3.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 11.6913 4.5 0.0 0
M  V30 21 C 2.598 -0.75 0.0 0
M  V30 22 O 12.9904 3.75 0.0 0
M  V30 23 O 11.6913 6.0 0.0 0
M  V30 24 N 2.598 -2.25 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fmkqp`EN{rwjmflDP`HiHLdLbbTbJfTTvRTTljjjjYjijX@@ !B_`CW?Hc|uwws^KQxbGwW@h`Buwu~@M\BupJH@gx@uwu~@M_|b@KW_Xb}_`A~O}_|_`CW_P

>  <Molecule Name>
BTM05363

>  <Molecule Name 2>
BTM05363

>  <InChI>
InChI=1S/C13H20ClF2N3O7S/c1-26-13(15,16)12(14)27-5-7(10(23)18-4-9(21)22)19-8(20)3-2-6(17)11(24)25/h6-7,12H,2-5,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)

>  <InChiKey>
FENYZCMNDPVIKE-UHFFFAOYSA-N

>  <SMILES>
C(F)(F)(OC)C(Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H20ClF2N3O7S

>  <Major_Isotope_Mass>
435.067855

>  <ALogP>
-1.0568

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05363

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RFKMCNOHBTXSMU-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(F)(F)(OC)C(Cl)Cl

>  <Precursor_InChI>
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

>  <Precursor_InChIKey>
RFKMCNOHBTXSMU-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
163.9607

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 S 3.4641 -0.5 0.0 0
M  V30 4 N 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 5.1961 -0.4999 0.0 0
M  V30 9 C 4.3301 0.9999 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 O 3.4641 1.4999 0.0 0
M  V30 14 C 5.1961 1.4999 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 O 5.1961 2.4999 0.0 0
M  V30 18 O 6.9282 -1.5 0.0 0
M  V30 19 O 7.7942 0.0 0.0 0
M  V30 20 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbe`q@L\LFJ\`BDAFQQJJIIPsJJwfjjjjij@@ !BbOq~@Ha}u?q~Oxc|uwu~@Ha}bGwW?Hc|u?sW_Wx@_`A~O}\Bu?p

>  <Molecule Name>
BTM05364

>  <Molecule Name 2>
BTM05364

>  <InChI>
InChI=1S/C11H19NO6S2/c1-3-12(4-2)11(19)20-10-7(15)5(13)6(14)8(18-10)9(16)17/h5-8,10,13-15H,3-4H2,1-2H3,(H,16,17)

>  <InChiKey>
ZFSKUTUKGPTTGU-UHFFFAOYSA-N

>  <SMILES>
C(=S)(SC1C(C(O)C(C(O1)C(O)=O)O)O)N(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H19NO6S2

>  <Major_Isotope_Mass>
325.065379

>  <ALogP>
0.1278

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05364

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=S)(S)N(CC)CC

>  <Precursor_InChI>
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0332

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 1.0 0.0 0
M  V30 2 C 9.5262 0.0 0.0 0
M  V30 3 S 8.6602 -0.5 0.0 0
M  V30 4 N 10.3923 -0.5 0.0 0
M  V30 5 S 7.7942 0.0 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 10.3923 -1.4999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 12.1243 -0.5 0.0 0
M  V30 10 C 11.2583 -1.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 N 5.1961 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 O 5.1961 1.5 0.0 0
M  V30 16 N 6.9282 1.5 0.0 0
M  V30 17 O 4.3301 1.0 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 6.9282 2.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 7.7942 3.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 O 8.6602 2.5 0.0 0
M  V30 24 O 7.7942 4.0 0.0 0
M  V30 25 N 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 O 0.866 1.0 0.0 0
M  V30 28 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fc{Hs@LZ|MpV}Wl@P`HHDYEDhddXeEMdeEKFjjjifjfi`@@ !B_c~H_]]}bOsW?Gx?bGwW_]]}b@JH_Wx@b@KW@h`B_`BH_Wx@bOrH?Ha}bGu~@Gx?bOq~@Ha}

>  <Molecule Name>
BTM05365

>  <Molecule Name 2>
BTM05365

>  <InChI>
InChI=1S/C15H26N4O6S3/c1-3-19(4-2)15(26)28-27-8-10(13(23)17-7-12(21)22)18-11(20)6-5-9(16)14(24)25/h9-10H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)

>  <InChiKey>
IACYOKVZTLHYQR-UHFFFAOYSA-N

>  <SMILES>
C(=S)(SSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)N(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H26N4O6S3

>  <Major_Isotope_Mass>
454.101448

>  <ALogP>
-0.5874

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05365

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(=S)(S)N(CC)CC

>  <Precursor_InChI>
InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

>  <Precursor_InChIKey>
LMBWSYZSUOEYSN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
149.0332

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 S 4.3301 0.0 0.0 0
M  V30 6 O 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0
M  V30 13 C -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 O -2.598 1.0 0.0 0
M  V30 17 O -3.4641 -0.4999 0.0 0
M  V30 18 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAq@J\T{pX`BBABSKllvsjuUUUUMP@@ !Bu{u~O}_|bGu~@M_|m{u~`M\BbOrw?M]}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM05366

>  <Molecule Name 2>
BTM05366

>  <InChI>
InChI=1S/C9H16O7S2/c10-4-5(11)7(8(13)14)16-9(6(4)12)15-1-3(18)2-17/h3-7,9-12,17-18H,1-2H2,(H,13,14)

>  <InChiKey>
USNJPRXGHSOXQL-UHFFFAOYSA-N

>  <SMILES>
SC(CS)COC1OC(C(O)=O)C(C(C1O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O7S2

>  <Major_Isotope_Mass>
300.033745

>  <ALogP>
-1.1102

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05366

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 O 4.3301 0.9999 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 S 2.598 -1.9999 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 O 6.0621 0.0 0.0 0
M  V30 16 O 3.4641 -3.5 0.0 0
M  V30 17 O 5.1961 -3.5 0.0 0
M  V30 18 O 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 10 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAq@LBt{pX`BEAFRJJIQISFJUjjjjjZ`@@ !Bu{vHoWx?upJH@gx?uwu~@M]}bKvHoWx?upKW?Hb}u{wWoP

>  <Molecule Name>
BTM05367

>  <Molecule Name 2>
BTM05367

>  <InChI>
InChI=1S/C9H16O7S2/c10-1-3(2-17)18-9-6(13)4(11)5(12)7(16-9)8(14)15/h3-7,9-13,17H,1-2H2,(H,14,15)

>  <InChiKey>
AHMKJLKSVLHNDW-UHFFFAOYSA-N

>  <SMILES>
S(C(CS)CO)C1C(C(O)C(C(O1)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O7S2

>  <Major_Isotope_Mass>
300.033745

>  <ALogP>
-1.3368

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05367

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 5.1961 -0.4999 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 O 3.4641 1.4999 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0
M  V30 10 S 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 6.9282 -0.5 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 14 O 5.1961 2.4999 0.0 0
M  V30 15 O 0.0 -0.5 0.0 0
M  V30 16 O 6.9282 -1.5 0.0 0
M  V30 17 O 7.7942 0.0 0.0 0
M  V30 18 O 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18
M  V30 18 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdiAq@L\l{pX`BIABTrls^rHuUUUUMP@@ !BbGu~@H`B_c?W?Ha}uwvH_]^}_`BH?Gx?_c?W?Gx@bKvH_P

>  <Molecule Name>
BTM05368

>  <Molecule Name 2>
BTM05368

>  <InChI>
InChI=1S/C9H16O7S2/c10-1-3(17)2-18-9-6(13)4(11)5(12)7(16-9)8(14)15/h3-7,9-13,17H,1-2H2,(H,14,15)

>  <InChiKey>
FRDRRVHHUMYYAZ-UHFFFAOYSA-N

>  <SMILES>
SC(CSC1C(C(O)C(C(O1)C(O)=O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H16O7S2

>  <Major_Isotope_Mass>
300.033745

>  <ALogP>
-1.3368

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05368

>  <Aromatic OH-glucuronidation>
Thiol glucuronidation

>  <Reaction>
BTMR0179

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 0.0 0.0 0
M  V30 2 O 4.8301 -0.866 0.0 0
M  V30 3 O 3.8301 0.866 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 5.1961 0.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 S 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 S 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=3
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
dedBpHSB@HxHdHrRPySKUUPu@@ !BmGos^xc|u?rH_X`B_`BH_Xc|

>  <Molecule Name>
BTM05369

>  <Molecule Name 2>
BTM05369

>  <InChI>
InChI=1S/C3H8O4S3/c4-10(5,6)7-1-3(9)2-8/h3,8-9H,1-2H2,(H,4,5,6)

>  <InChiKey>
LZDFXZQDGGQXMQ-UHFFFAOYSA-N

>  <SMILES>
SC(CS)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C3H8O4S3

>  <Major_Isotope_Mass>
203.958472

>  <ALogP>
0.4857

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05369

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 8.6602 -0.5 0.0 0
M  V30 2 S 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 C 10.3923 -0.5 0.0 0
M  V30 6 C 9.5262 1.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 S 11.2583 0.0 0.0 0
M  V30 9 O 8.6602 1.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 1.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 5.1961 1.5 0.0 0
M  V30 14 N 6.9282 1.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesqs@IVZHsbuGL@Q@HxDYHeDdhUEMdeEKJjjjYjijX@@ !BupJH@m]}bGu~@M\Bb@JH@m]}_`CW@m\Bb@I~@M]}_`CW@h`BuwvH_Wx@_c?W@gx@uwt

>  <Molecule Name>
BTM05370

>  <Molecule Name 2>
BTM05370

>  <InChI>
InChI=1S/C13H23N3O7S3/c14-8(13(22)23)1-2-10(18)16-9(12(21)15-3-11(19)20)6-25-26-7(4-17)5-24/h7-9,17,24H,1-6,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

>  <InChiKey>
YBFYNGHHOZOEBR-UHFFFAOYSA-N

>  <SMILES>
S(C(CS)CO)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23N3O7S3

>  <Major_Isotope_Mass>
429.069813

>  <ALogP>
-2.052

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05370

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 S 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 9.5262 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 N 5.1961 -0.5 0.0 0
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 S 10.3923 -1.5 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 5.1961 1.5 0.0 0
M  V30 13 N 6.9282 1.5 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 C 6.9282 2.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 7.7942 3.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 8.6602 2.5 0.0 0
M  V30 22 O 7.7942 4.0 0.0 0
M  V30 23 N 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 0.866 1.0 0.0 0
M  V30 26 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fesqs@FF[jsbuGL@Q@HDDYHdeEDieLTeEKJjjiijijX@@ !Bb@KW@ha}uwvH@m\B_c}~@Ha}uwwW_Xa}b@I~O}\B_c?W_Xa}upJH?Gx?_`CW_Wx?upH

>  <Molecule Name>
BTM05371

>  <Molecule Name 2>
BTM05371

>  <InChI>
InChI=1S/C13H23N3O7S3/c14-8(13(22)23)1-2-10(18)16-9(12(21)15-3-11(19)20)6-26-25-5-7(24)4-17/h7-9,17,24H,1-6,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)

>  <InChiKey>
MOKVWBNQFPSBKQ-UHFFFAOYSA-N

>  <SMILES>
SC(CSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H23N3O7S3

>  <Major_Isotope_Mass>
429.069813

>  <ALogP>
-2.052

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05371

>  <Aromatic OH-glucuronidation>
GSH-conjugation of sulfhydryl

>  <Reaction>
BTMR0221

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_SMILE>
SC(CS)CO

>  <Precursor_InChI>
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2

>  <Precursor_InChIKey>
WQABCVAJNWAXTE-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
124.0016

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9579 -3.4914 0.0 0
M  V30 2 C 1.8826 -2.4943 0.0 0
M  V30 3 C 2.7085 -1.9305 0.0 0 CFG=2
M  V30 4 C 0.9814 -2.0609 0.0 0
M  V30 5 O 3.6802 -2.167 0.0 0
M  V30 6 C 2.6332 -0.9333 0.0 0 CFG=2
M  V30 7 C 0.9635 -1.0093 0.0 0
M  V30 8 C 4.2054 -1.316 0.0 0
M  V30 9 C 3.5583 -0.5535 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=2
M  V30 11 C 1.4669 -1.6252 0.0 0
M  V30 12 C 5.1643 -0.8663 0.0 0
M  V30 13 C 3.541 0.4784 0.0 0
M  V30 14 O 0.9732 -0.0394 0.0 0
M  V30 15 C 1.8097 0.5292 0.0 0 CFG=1
M  V30 16 C 0.507 -1.1264 0.0 0
M  V30 17 O 5.9609 -1.4708 0.0 0
M  V30 18 C 5.3294 0.1199 0.0 0
M  V30 19 C 4.5578 0.756 0.0 0
M  V30 20 C 2.6901 1.0036 0.0 0
M  V30 21 C 0.866 0.9999 0.0 0
M  V30 22 N 0.5505 -0.1253 0.0 0
M  V30 23 C 6.8827 -1.0831 0.0 0
M  V30 24 O 1.732 1.4999 0.0 0
M  V30 25 C 0.0 1.5 0.0 0
M  V30 26 C -0.2364 0.4081 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 O -0.866 1.0 0.0 0
M  V30 29 C 0.0 2.4999 0.0 0
M  V30 30 C 2.598 2.9999 0.0 0
M  V30 31 C 0.866 3.0 0.0 0
M  V30 32 O -0.866 3.0 0.0 0
M  V30 33 O 3.4641 2.4999 0.0 0
M  V30 34 O 2.598 4.0 0.0 0
M  V30 35 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 1 6 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14 CFG=3
M  V30 14 1 15 10
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 12 18
M  V30 18 2 13 19
M  V30 19 1 13 20
M  V30 20 1 14 21
M  V30 21 1 15 22 CFG=3
M  V30 22 1 17 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 7 10
M  V30 36 2 8 9
M  V30 37 1 15 20
M  V30 38 1 16 22
M  V30 39 1 18 19
M  V30 40 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elQXE@@J`BK@nmo`XT\bbbRdrTRbbVlVTtrbXdxD\r|jbRN^Zjj`j`jjjjfhhbDEPiDy@@ !BoUi~KCuE|hp}VkuZmQq~kKuEoUi~kKvZoTV}Vg}~_Eh}Vgzlo\U~x{uE_jq|qSuEvTM~x{uZoiM|QSuEO\TBfg{conL

>  <Molecule Name>
BTM05372

>  <Molecule Name 2>
BTM05372

>  <InChI>
InChI=1S/C24H29NO10/c1-25-8-7-23-14-10-3-4-12(32-2)18(14)33-20(23)11(26)5-6-24(23,13(25)9-10)35-22-17(29)15(27)16(28)19(34-22)21(30)31/h3-4,13,15-17,19-20,22,27-29H,5-9H2,1-2H3,(H,30,31)/t13-,15?,16?,17?,19?,20+,22?,23+,24-/m1/s1

>  <InChiKey>
DEJVXRGLARTYMJ-NHFNIWDWSA-N

>  <SMILES>
[C@]123[C@@]4([C@H](N(CC1)C)CC5=C2C(=C(OC)C=C5)O[C@H]3C(CC4)=O)OC6OC(C(O)=O)C(C(C6O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H29NO10

>  <Major_Isotope_Mass>
491.179146

>  <ALogP>
-0.9848

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05372

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BRUQQQPBMZOVGD-XFKAJCMBSA-N

>  <Precursor_SMILE>
[C@]123[C@@]4([C@H](N(CC1)C)CC5=C2C(=C(OC)C=C5)O[C@H]3C(CC4)=O)O

>  <Precursor_InChI>
InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

>  <Precursor_InChIKey>
BRUQQQPBMZOVGD-XFKAJCMBSA-N

>  <Precursor_Major_Isotope_Mass>
315.147

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 3.8971 4.5 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 O 3.8971 1.5 0.0 0
M  V30 6 C 6.4951 1.5 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 O 7.7942 2.25 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 5.1961 -0.7499 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 O 5.1961 -2.25 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0 CFG=1
M  V30 16 O -1.3703 -0.1398 0.0 0
M  V30 17 C -0.1567 -2.2417 0.0 0 CFG=1
M  V30 18 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 19 O 0.9579 -3.2454 0.0 0
M  V30 20 C -1.624 -2.5536 0.0 0 CFG=1
M  V30 21 N -3.8657 -1.0978 0.0 0
M  V30 22 O -2.2341 -3.9239 0.0 0
M  V30 23 C -4.6157 0.2012 0.0 0
M  V30 24 C -4.8694 -2.2125 0.0 0
M  V30 25 N -4.1522 1.6278 0.0 0
M  V30 26 C -6.083 -0.1106 0.0 0
M  V30 27 N -6.2398 -1.6024 0.0 0
M  V30 28 C -5.1559 2.7425 0.0 0
M  V30 29 C -7.0867 1.004 0.0 0
M  V30 30 N -6.6231 2.4306 0.0 0
M  V30 31 N -4.6924 4.1691 0.0 0
M  V30 32 O -8.5539 0.6922 0.0 0
M  V30 33 C -9.0174 -0.7343 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 20 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 1 26 27
M  V30 36 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRZM@@Baekg`DBNIMKODjolbfbTTrVtRbrfbRtQDTbrfVNnZjjjjjjhDBjhH\`TbVT@@ !Bl?nJKu}VuQBs~s~Vbb?_UmTPl?nsAwRxWu[UDIrh{{hsN@\sHP@zhN^\\LhsvDB]w`@\jEc\rMqA`G@]PPCHO@

>  <Molecule Name>
BTM05373

>  <Molecule Name 2>
BTM05373

>  <InChI>
InChI=1S/C17H23N5O11/c1-30-13-5-12(20-17(18)21-13)22(3-19-5)14-9(26)6(23)4(32-14)2-31-16-10(27)7(24)8(25)11(33-16)15(28)29/h3-4,6-11,14,16,23-27H,2H2,1H3,(H,28,29)(H2,18,20,21)/t4-,6-,7?,8?,9+,10?,11?,14-,16?/m1/s1

>  <InChiKey>
OEDAGFSHHOLTQL-INDHPRRMSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)COC4OC(C(O)=O)C(C(C4O)O)O)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N5O11

>  <Major_Isotope_Mass>
473.139407

>  <ALogP>
-3.0402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05373

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -1.299 6.0 0.0 0
M  V30 2 C -1.299 4.5 0.0 0
M  V30 3 O -2.598 3.75 0.0 0
M  V30 4 C 0.0 3.75 0.0 0
M  V30 5 O 0.0 2.25 0.0 0
M  V30 6 C 1.299 4.5 0.0 0
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 O 1.299 6.0 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 C 2.598 2.2499 0.0 0
M  V30 12 O 3.8971 4.4999 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0 CFG=1
M  V30 14 O 3.8971 1.4999 0.0 0
M  V30 15 C -1.3703 -0.1398 0.0 0 CFG=2
M  V30 16 C -0.1567 -2.2417 0.0 0 CFG=2
M  V30 17 O -1.6821 1.3273 0.0 0
M  V30 18 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 19 O -1.624 -2.5536 0.0 0
M  V30 20 C 0.9579 -3.2454 0.0 0
M  V30 21 N -3.8657 -1.0978 0.0 0
M  V30 22 O 2.3845 -2.7819 0.0 0
M  V30 23 C -4.6157 0.2012 0.0 0
M  V30 24 C -4.8694 -2.2125 0.0 0
M  V30 25 N -4.1522 1.6278 0.0 0
M  V30 26 C -6.083 -0.1106 0.0 0
M  V30 27 N -6.2398 -1.6024 0.0 0
M  V30 28 C -5.1559 2.7425 0.0 0
M  V30 29 C -7.0867 1.004 0.0 0
M  V30 30 N -6.6231 2.4306 0.0 0
M  V30 31 N -4.6924 4.1691 0.0 0
M  V30 32 O -8.5539 0.6922 0.0 0
M  V30 33 C -9.0174 -0.7343 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=1
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 26 27
M  V30 36 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRZM@@Baekg`DBNIMK@djolbfbTTrVfbfrfbRtQDTbRfVNnZjjjjjjhDBjhHLcb|TT@@ !BAsOO|m[_dKTGtuX?s?Hvwy@uA}NGLs`Lum|a@JCyyyrPRirhbb|zhGO{\LhsvDB]w`@\jEc\rMqA`G@]PPCHO@

>  <Molecule Name>
BTM05374

>  <Molecule Name 2>
BTM05374

>  <InChI>
InChI=1S/C17H23N5O11/c1-30-13-5-12(20-17(18)21-13)22(3-19-5)14-9(27)10(4(2-23)31-14)32-16-8(26)6(24)7(25)11(33-16)15(28)29/h3-4,6-11,14,16,23-27H,2H2,1H3,(H,28,29)(H2,18,20,21)/t4-,6?,7?,8?,9+,10-,11?,14-,16?/m1/s1

>  <InChiKey>
GQZGZWLPSAAYEY-NDNLUVRYSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N5O11

>  <Major_Isotope_Mass>
473.139407

>  <ALogP>
-3.0402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05374

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.5 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -2.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=2
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 16 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 17 O -1.5826 -0.8364 0.0 0
M  V30 18 N -1.1214 0.8848 0.0 0
M  V30 19 O 0.6386 -2.1636 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 21 C -2.035 1.2916 0.0 0
M  V30 22 C -0.4523 1.628 0.0 0
M  V30 23 C -1.4894 -2.6159 0.0 0
M  V30 24 N -2.9485 0.8848 0.0 0
M  V30 25 C -1.9304 2.2861 0.0 0
M  V30 26 N -0.9523 2.494 0.0 0
M  V30 27 O -0.9016 -3.4249 0.0 0
M  V30 28 C -3.7575 1.4726 0.0 0
M  V30 29 C -2.7394 2.8739 0.0 0
M  V30 30 N -3.653 2.4671 0.0 0
M  V30 31 N -4.6711 1.0659 0.0 0
M  V30 32 O -2.6349 3.8684 0.0 0
M  V30 33 C -1.7214 4.2751 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=1
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 32 33
M  V30 33 1 9 11
M  V30 34 1 17 20
M  V30 35 1 25 26
M  V30 36 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRZM@@Hnikg`DBNIMK@deolbfbTTrVfbffTRRLQDTBrFfNnZjjjjjj`XBjhHLSd|VR@@ !BYurw{^z@|JJgwFx@m~t^`OAbi}qgwFaC{hAPRa{_cOnzXOlsXOdHrmLxRl?@g]z@gFbs^}`|jCqAPOCmPX@hO@

>  <Molecule Name>
BTM05375

>  <Molecule Name 2>
BTM05375

>  <InChI>
InChI=1S/C17H23N5O11/c1-30-13-5-12(20-17(18)21-13)22(3-19-5)14-10(6(24)4(2-23)31-14)32-16-9(27)7(25)8(26)11(33-16)15(28)29/h3-4,6-11,14,16,23-27H,2H2,1H3,(H,28,29)(H2,18,20,21)/t4-,6-,7?,8?,9?,10+,11?,14-,16?/m1/s1

>  <InChiKey>
HLVNHUKEGAFDOJ-CTBUZTFJSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](OC4OC(C(O)=O)C(C(C4O)O)O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N5O11

>  <Major_Isotope_Mass>
473.139407

>  <ALogP>
-3.0402

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05375

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.5 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 N -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 N -6.4951 0.0 0.0 0
M  V30 16 N -5.1961 -2.2499 0.0 0
M  V30 17 C -7.7942 -0.7499 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0
M  V30 19 O -9.0932 0.0 0.0 0
M  V30 20 C -7.7942 -2.2499 0.0 0
M  V30 21 N -6.807 -4.4672 0.0 0
M  V30 22 C -10.3923 -0.7499 0.0 0
M  V30 23 N -8.9089 -3.2536 0.0 0
M  V30 24 C -8.2988 -4.624 0.0 0
M  V30 25 C -5.8033 -5.5819 0.0 0 CFG=2
M  V30 26 O -6.1152 -7.0491 0.0 0
M  V30 27 C -4.3115 -5.4251 0.0 0 CFG=1
M  V30 28 C -4.8161 -7.7991 0.0 0 CFG=1
M  V30 29 O -3.5615 -4.1261 0.0 0
M  V30 30 C -3.7014 -6.7954 0.0 0 CFG=1
M  V30 31 C -4.6593 -9.2909 0.0 0
M  V30 32 O -2.2342 -7.1073 0.0 0
M  V30 33 O -3.289 -9.901 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 25 21 CFG=1
M  V30 25 1 25 26
M  V30 26 1 27 25
M  V30 27 1 28 26
M  V30 28 1 27 29 CFG=1
M  V30 29 1 30 27
M  V30 30 1 28 31 CFG=1
M  V30 31 1 30 32 CFG=3
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 20
M  V30 35 2 23 24
M  V30 36 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 25 27 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRZM@@IGOBf`DBNMKDico`\bfbTTrVfRbRTlRbrDTbrZzvnZjjj`BJjjjjFHFRtvet@@ !BHP@hWG\bEtLa@G\bJEqwHa]CHP@a@G\b]rIA`D^CmtI_pdD@exMwe\`|Guhsv@T_C@_OU\Ogyyp^OxhoAsMs~p

>  <Molecule Name>
BTM05376

>  <Molecule Name 2>
BTM05376

>  <InChI>
InChI=1S/C17H23N5O11/c1-31-13-5-12(22(3-18-5)15-10(28)6(24)4(2-23)32-15)19-17(20-13)21-14-9(27)7(25)8(26)11(33-14)16(29)30/h3-4,6-11,14-15,23-28H,2H2,1H3,(H,29,30)(H,19,20,21)/t4-,6-,7?,8?,9?,10+,11?,14?,15-/m1/s1

>  <InChiKey>
JTESVMMABYFWBO-OLSJGCFESA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)NC4OC(C(O)C(O)C4O)C(O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23N5O11

>  <Major_Isotope_Mass>
473.139407

>  <ALogP>
-2.8934

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05376

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0 CFG=1
M  V30 8 O -1.3703 -0.1398 0.0 0
M  V30 9 C -0.1567 -2.2417 0.0 0 CFG=1
M  V30 10 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 11 O 0.9579 -3.2454 0.0 0
M  V30 12 C -1.624 -2.5536 0.0 0 CFG=1
M  V30 13 N -3.8657 -1.0978 0.0 0
M  V30 14 O -2.2341 -3.9239 0.0 0
M  V30 15 C -4.6157 0.2012 0.0 0
M  V30 16 C -4.8694 -2.2125 0.0 0
M  V30 17 N -4.1522 1.6278 0.0 0
M  V30 18 C -6.083 -0.1106 0.0 0
M  V30 19 N -6.2398 -1.6024 0.0 0
M  V30 20 C -5.1559 2.7425 0.0 0
M  V30 21 C -7.0867 1.004 0.0 0
M  V30 22 N -6.6231 2.4306 0.0 0
M  V30 23 N -4.6924 4.1691 0.0 0
M  V30 24 O -8.5539 0.6922 0.0 0
M  V30 25 C -9.0174 -0.7343 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 10 12
M  V30 26 1 18 19
M  V30 27 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{hJ@CASUlDXIqUn`BLddNTRbrfbRtQejJRuVjjjjA@jhHrBdej@@ !BRGptn}TP\?mtnMTPgJconcLxAsLa@Cj`yyqprcOXPIw^@ArhVMsHwDF@\AuA@L`|

>  <Molecule Name>
BTM05377

>  <Molecule Name 2>
BTM05377

>  <InChI>
InChI=1S/C11H15N5O8S/c1-22-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H,19,20,21)/t4-,6-,7+,10-/m1/s1

>  <InChiKey>
VNDZLESAZPUOSV-UHTZMRCNSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)COS(O)(=O)=O)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H15N5O8S

>  <Major_Isotope_Mass>
377.064133

>  <ALogP>
-1.4443

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05377

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 0.549 0.0 0
M  V30 4 O 1.299 0.0 0.0 0
M  V30 5 O 3.8971 -1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0 CFG=1
M  V30 7 C -1.3703 -0.1398 0.0 0 CFG=2
M  V30 8 C -0.1567 -2.2417 0.0 0 CFG=2
M  V30 9 O -1.6821 1.3273 0.0 0
M  V30 10 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 11 O -1.624 -2.5536 0.0 0
M  V30 12 C 0.9579 -3.2454 0.0 0
M  V30 13 N -3.8657 -1.0978 0.0 0
M  V30 14 O 0.646 -4.7127 0.0 0
M  V30 15 C -4.6157 0.2012 0.0 0
M  V30 16 C -4.8694 -2.2125 0.0 0
M  V30 17 N -4.1522 1.6278 0.0 0
M  V30 18 C -6.083 -0.1106 0.0 0
M  V30 19 N -6.2398 -1.6024 0.0 0
M  V30 20 C -5.1559 2.7425 0.0 0
M  V30 21 C -7.0867 1.004 0.0 0
M  V30 22 N -6.6231 2.4306 0.0 0
M  V30 23 N -4.6924 4.1691 0.0 0
M  V30 24 O -8.5539 0.6922 0.0 0
M  V30 25 C -9.0174 -0.7343 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 10 11
M  V30 26 1 18 19
M  V30 27 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{hJ@CASUlDXHIUn`BLddNbbfrfbRtQdjJRuVjjjjA@jhIRLWEJ@@ !BxJjBMxf@AsLxCBD@hOgggIAJgJbJKsj`\?mprcOXPIw^@ArhVMsHwDF@\AuA@L`|

>  <Molecule Name>
BTM05378

>  <Molecule Name 2>
BTM05378

>  <InChI>
InChI=1S/C11H15N5O8S/c1-22-9-5-8(14-11(12)15-9)16(3-13-5)10-6(18)7(4(2-17)23-10)24-25(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H,19,20,21)/t4-,6+,7-,10-/m1/s1

>  <InChiKey>
NMXLCXGBLNYCOR-GAWUUDPSSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H15N5O8S

>  <Major_Isotope_Mass>
377.064133

>  <ALogP>
-1.4443

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05378

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 N -1.1214 0.8848 0.0 0
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -0.4523 1.628 0.0 0
M  V30 14 C -2.035 1.2916 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 N 0.5476 1.628 0.0 0
M  V30 17 C -0.9523 2.494 0.0 0
M  V30 18 N -1.9304 2.2861 0.0 0
M  V30 19 O -0.9016 -3.4249 0.0 0
M  V30 20 C 1.0476 2.494 0.0 0
M  V30 21 C -0.4523 3.36 0.0 0
M  V30 22 N 0.5476 3.36 0.0 0
M  V30 23 N 2.0476 2.494 0.0 0
M  V30 24 O -0.9523 4.2261 0.0 0
M  V30 25 C -1.9523 4.2261 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 9 12
M  V30 26 1 17 18
M  V30 27 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{hJ@I^cUlDXHIR^`BLddNbbffTRRLQEhLRuVjjjhF@jhIQLgEi@@ !BsL\kf{BbyyrhpyAJGc|LAsj`AsN`~WCJL}bJKtB]w`@\jGO{VMsHwDF@\AuA@L`|

>  <Molecule Name>
BTM05379

>  <Molecule Name 2>
BTM05379

>  <InChI>
InChI=1S/C11H15N5O8S/c1-22-9-5-8(14-11(12)15-9)16(3-13-5)10-7(24-25(19,20)21)6(18)4(2-17)23-10/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14,15)(H,19,20,21)/t4-,6-,7+,10-/m1/s1

>  <InChiKey>
VHLZNLKXSIZFAK-UHTZMRCNSA-N

>  <SMILES>
C1=2C(N=CN1[C@H]3[C@@H](OS(O)(=O)=O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H15N5O8S

>  <Major_Isotope_Mass>
377.064133

>  <ALogP>
-1.4443

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05379

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_SMILE>
C1=2C(N=CN1[C@H]3[C@@H](O)[C@H](O)[C@H](O3)CO)=C(N=C(N2)N)OC

>  <Precursor_InChI>
InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

>  <Precursor_InChIKey>
IXOXBSCIXZEQEQ-UHTZMRCNSA-N

>  <Precursor_Major_Isotope_Mass>
297.1073

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 6.0621 -2.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 N 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 6 7
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{PJ@EVd[rV}GLFHdrnmmllvsQfZp@TtuUUSQ@@@ !BbOrHoWx@b@JH@gx@bOrHoWx?bOrHoWx?b@JHoWx?bOrH_Wx@bGu~Ox`BbOsWoXb}bKt

>  <Molecule Name>
BTM05380

>  <Molecule Name 2>
BTM05380

>  <InChI>
InChI=1S/C15H17BrN2O8/c16-7-3-1-6(2-4-7)5-8(19)17-15(25)18-13-11(22)9(20)10(21)12(26-13)14(23)24/h1-4,9-13,20-22H,5H2,(H,23,24)(H2,17,18,19,25)

>  <InChiKey>
APVZEQIQBJHBHJ-UHFFFAOYSA-N

>  <SMILES>
BrC1=CC=C(CC(=O)NC(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O)C=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17BrN2O8

>  <Major_Isotope_Mass>
432.016828

>  <ALogP>
-0.1173

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05380

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICQRYPIUHBIXIF-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC1=CC=C(CC(=O)NC(=O)N)C=C1

>  <Precursor_InChI>
InChI=1S/C9H9BrN2O2/c10-7-3-1-6(2-4-7)5-8(13)12-9(11)14/h1-4H,5H2,(H3,11,12,13,14)

>  <Precursor_InChIKey>
ICQRYPIUHBIXIF-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
255.9847

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.6401 0.2697 0.0 0
M  V30 2 C 4.5549 -0.5283 0.0 0 CFG=2
M  V30 3 C 5.5208 -0.2695 0.0 0 CFG=2
M  V30 4 C 3.8478 0.1787 0.0 0 CFG=1
M  V30 5 C 4.296 -1.4942 0.0 0 CFG=2
M  V30 6 C 6.2279 -0.9766 0.0 0
M  V30 7 C 5.7796 0.6963 0.0 0
M  V30 8 C 4.6526 0.6287 0.0 0
M  V30 9 O 4.1066 1.1446 0.0 0
M  V30 10 C 2.9312 -0.094 0.0 0
M  V30 11 C 3.3301 -1.7531 0.0 0 CFG=1
M  V30 12 C 5.0031 -2.2014 0.0 0
M  V30 13 C 7.1938 -0.7178 0.0 0
M  V30 14 C 5.9691 -1.9425 0.0 0
M  V30 15 C 6.7455 0.9551 0.0 0
M  V30 16 C 2.623 -1.046 0.0 0 CFG=1
M  V30 17 C 2.8761 -2.6441 0.0 0
M  V30 18 C 7.4526 0.248 0.0 0
M  V30 19 C 1.732 -1.5 0.0 0 CFG=1
M  V30 20 C 1.8956 -0.2779 0.0 0
M  V30 21 C 1.8884 -2.4876 0.0 0 CFG=1
M  V30 22 O 8.4186 0.5069 0.0 0
M  V30 23 O 0.841 -1.046 0.0 0
M  V30 24 C 1.649 -0.5785 0.0 0
M  V30 25 C 1.1813 -3.1947 0.0 0
M  V30 26 C 0.0023 -1.5906 0.0 0
M  V30 27 O 2.4993 0.0278 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.0547 -2.5892 0.0 0
M  V30 30 C -0.8886 -1.1366 0.0 0
M  V30 31 O 0.0 -0.5 0.0 0
M  V30 32 C -0.7839 -3.1339 0.0 0
M  V30 33 O -0.9409 -0.138 0.0 0
M  V30 34 C -1.7273 -1.6812 0.0 0
M  V30 35 C -0.7316 -4.1325 0.0 0
M  V30 36 C -1.6749 -2.6799 0.0 0
M  V30 37 O -2.6183 -1.2273 0.0 0
M  V30 38 O 0.1593 -4.5865 0.0 0
M  V30 39 O -1.5702 -4.6771 0.0 0
M  V30 40 O -2.5136 -3.2245 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8 CFG=3
M  V30 8 1 4 9 CFG=3
M  V30 9 1 4 10
M  V30 10 1 11 5
M  V30 11 1 5 12 CFG=1
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 1 16 10
M  V30 16 1 11 17 CFG=3
M  V30 17 1 13 18
M  V30 18 1 19 16
M  V30 19 1 16 20 CFG=3
M  V30 20 1 21 17
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 21 25 CFG=3
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 35 39
M  V30 39 1 36 40
M  V30 40 1 11 16
M  V30 41 1 12 14
M  V30 42 1 15 18
M  V30 43 1 19 21
M  V30 44 1 34 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 3 4 5 11 16 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eaSPMH@AJfecg`RZV^PICHiEHhhhblXdiliidiieDiyiXyDdUCcUUUSMUSUMUUTuUPdBPVDHRd|bTJ`@ !B`V`dCWxXVpu~EvPr?f`ddenRZsI~EvSMF|wDCVoMa?gDdh^zT^a]MBSMX`B[tf_~|?C~ZNlmyyDj~IoRoUShSgvTiuDj~BkxE[l}UKwT

>  <Molecule Name>
BTM05381

>  <Molecule Name 2>
BTM05381

>  <InChI>
InChI=1S/C28H37FO11/c1-12-8-16-15-5-4-13-9-14(31)6-7-25(13,2)27(15,29)17(32)10-26(16,3)28(12,18(33)11-30)40-24-21(36)19(34)20(35)22(39-24)23(37)38/h6-7,9,12,15-17,19-22,24,30,32,34-36H,4-5,8,10-11H2,1-3H3,(H,37,38)/t12-,15-,16-,17-,19?,20?,21?,22?,24?,25-,26-,27-,28-/m0/s1

>  <InChiKey>
RYZXLDPVLWLGQV-XWMOFBRUSA-N

>  <SMILES>
[C@]12([C@H]([C@H]3[C@]([C@H](C1)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)C[C@@H]([C@@]2(C(=O)CO)OC5OC(C(C(C5O)O)O)C(O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H37FO11

>  <Major_Isotope_Mass>
568.23199

>  <ALogP>
-2.5887

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05381

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UREBDLICKHMUKA-DVTGEIKXSA-N

>  <Precursor_SMILE>
[C@]12([C@H]([C@H]3[C@]([C@H](C1)O)([C@@]4(C(=CC(C=C4)=O)CC3)C)F)C[C@@H]([C@@]2(C(=O)CO)O)C)C

>  <Precursor_InChI>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

>  <Precursor_InChIKey>
UREBDLICKHMUKA-DVTGEIKXSA-N

>  <Precursor_Major_Isotope_Mass>
392.1999

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -4.5 0.0 0
M  V30 2 C 3.4641 -3.5 0.0 0
M  V30 3 O 2.598 -3.0 0.0 0
M  V30 4 C 4.3301 -3.0 0.0 0
M  V30 5 O 4.3301 -2.0 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 6.0621 -3.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 -1.9999 0.0 0
M  V30 12 O 6.9282 -3.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=2
M  V30 14 O 6.9282 -1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0
M  V30 17 N 5.1961 1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=2
M  V30 19 C 5.1961 2.4999 0.0 0 CFG=2
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 C 4.3301 2.9999 0.0 0
M  V30 24 C 6.0621 3.0 0.0 0
M  V30 25 C 6.9282 1.4999 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 N 0.866 0.0 0.0 0
M  V30 28 C 1.732 1.5 0.0 0
M  V30 29 O 3.4641 2.5 0.0 0
M  V30 30 N 4.3301 4.0 0.0 0
M  V30 31 N 6.9282 2.5 0.0 0
M  V30 32 C 0.0 -0.5 0.0 0 CFG=1
M  V30 33 C 1.732 2.5 0.0 0
M  V30 34 C 0.866 1.0 0.0 0
M  V30 35 C 3.4641 4.5 0.0 0
M  V30 36 C 7.7942 2.9999 0.0 0
M  V30 37 C -0.9135 -0.0932 0.0 0
M  V30 38 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 39 C 0.866 3.0 0.0 0
M  V30 40 C 0.0 1.5 0.0 0
M  V30 41 C 2.9641 3.6339 0.0 0
M  V30 42 C 2.598 4.9999 0.0 0
M  V30 43 C 3.9641 5.366 0.0 0
M  V30 44 C 7.7942 3.9999 0.0 0
M  V30 45 C -1.5826 -0.8364 0.0 0
M  V30 46 C -1.2225 0.8577 0.0 0
M  V30 47 O 0.6386 -2.1636 0.0 0
M  V30 48 C -1.0826 -1.7024 0.0 0
M  V30 49 C 0.0 2.5 0.0 0
M  V30 50 C 8.6602 4.4999 0.0 0
M  V30 51 C 6.9282 4.5 0.0 0
M  V30 52 C -2.5608 -0.6284 0.0 0
M  V30 53 C -2.2007 1.0657 0.0 0
M  V30 54 N 8.6602 5.4999 0.0 0
M  V30 55 C 6.9282 5.5 0.0 0
M  V30 56 C -2.8698 0.3225 0.0 0
M  V30 57 C 7.7942 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 18 16 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 32 27 CFG=3
M  V30 32 2 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 38 32
M  V30 38 1 33 39
M  V30 39 2 34 40
M  V30 40 1 35 41
M  V30 41 1 35 42
M  V30 42 1 35 43
M  V30 43 1 36 44
M  V30 44 2 37 45
M  V30 45 1 37 46
M  V30 46 1 38 47 CFG=3
M  V30 47 1 38 48
M  V30 48 2 39 49
M  V30 49 2 44 50
M  V30 50 1 44 51
M  V30 51 1 45 52
M  V30 52 2 46 53
M  V30 53 1 50 54
M  V30 54 2 51 55
M  V30 55 2 52 56
M  V30 56 2 54 57
M  V30 57 1 9 11
M  V30 58 1 25 31
M  V30 59 1 40 49
M  V30 60 1 45 48
M  V30 61 1 53 56
M  V30 62 1 55 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 18 19 32 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiwzE@@@ekgjpDBNIMKIcg\bfbTTrVfRbbbTRbJfRbRdRbb\RjVDTF^yCM}K{[GZjjjjjjjZZ`j`j`h@@BbB`qQII_Re@@ !BwBpxr[gxAyX|KGexNBfy^@^VOBs\KKgxn_`Gempl`qOe@@^V~klGempln_bCDxLS`qNy~CcIwBpGeoj{Ay[\KOj{`qNCD~UDDxLxrScIAyXevyPmAyYGdZiDsd^kLoj{`qNy~EvtW[PGe`^VjdRy~@

>  <Molecule Name>
BTM05382

>  <Molecule Name 2>
BTM05382

>  <InChI>
InChI=1S/C42H55N5O10/c1-42(2,3)45-39(53)31-24-46(22-26-12-9-15-43-21-26)16-17-47(31)23-29(56-41-36(51)34(49)35(50)37(57-41)40(54)55)19-28(18-25-10-5-4-6-11-25)38(52)44-33-30-14-8-7-13-27(30)20-32(33)48/h4-15,21,28-29,31-37,41,48-51H,16-20,22-24H2,1-3H3,(H,44,52)(H,45,53)(H,54,55)/t28-,29+,31+,32-,33+,34?,35?,36?,37?,41?/m1/s1

>  <InChiKey>
ZXVMIAASJMLAIH-UCFJONLCSA-N

>  <SMILES>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](OC4OC(C(O)=O)C(C(C4O)O)O)CN5CCN(C[C@H]5C(=O)NC(C)(C)C)CC=6C=NC=CC6)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H55N5O10

>  <Major_Isotope_Mass>
789.394893

>  <ALogP>
1.1855

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05382

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_SMILE>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Precursor_InChI>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

>  <Precursor_InChIKey>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_Major_Isotope_Mass>
613.3628

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.561 5.9363 0.0 0
M  V30 2 C 4.353 4.9582 0.0 0
M  V30 3 O 3.402 4.6491 0.0 0
M  V30 4 C 5.0962 4.289 0.0 0
M  V30 5 O 4.8883 3.3109 0.0 0
M  V30 6 C 6.0472 4.598 0.0 0
M  V30 7 C 5.6314 2.6418 0.0 0
M  V30 8 O 6.2552 5.5762 0.0 0
M  V30 9 C 6.7904 3.9289 0.0 0
M  V30 10 O 5.4235 1.6636 0.0 0
M  V30 11 C 6.5825 2.9508 0.0 0
M  V30 12 O 7.7414 4.2379 0.0 0
M  V30 13 C 6.1667 0.9945 0.0 0 CFG=1
M  V30 14 O 7.3256 2.2816 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0 CFG=1
M  V30 16 C 7.1448 1.2024 0.0 0
M  V30 17 N 5.1961 -0.5 0.0 0
M  V30 18 C 6.9757 -0.4067 0.0 0
M  V30 19 C 7.6448 0.3364 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0
M  V30 21 C 7.2847 -1.3577 0.0 0
M  V30 22 C 8.623 0.1284 0.0 0
M  V30 23 O 4.3301 1.0 0.0 0
M  V30 24 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 25 C 8.2628 -1.5657 0.0 0
M  V30 26 C 8.932 -0.8225 0.0 0
M  V30 27 C 3.4641 -1.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 C 4.3301 -2.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0 CFG=2
M  V30 31 C 4.3301 -3.0 0.0 0
M  V30 32 C 5.1961 -1.5 0.0 0
M  V30 33 O 1.732 -1.5 0.0 0
M  V30 34 C 0.866 0.0 0.0 0
M  V30 35 C 5.1961 -3.5 0.0 0
M  V30 36 C 6.0621 -2.0 0.0 0
M  V30 37 N 0.0 -0.5 0.0 0
M  V30 38 C 6.0621 -3.0 0.0 0
M  V30 39 C -0.866 0.0 0.0 0 CFG=2
M  V30 40 C 0.0 -1.4999 0.0 0
M  V30 41 C -0.866 1.0 0.0 0
M  V30 42 C -1.732 -0.4999 0.0 0
M  V30 43 C -0.866 -1.9999 0.0 0
M  V30 44 O -1.732 1.5 0.0 0
M  V30 45 N 0.0 1.5 0.0 0
M  V30 46 N -1.732 -1.4999 0.0 0
M  V30 47 C 0.0 2.5 0.0 0
M  V30 48 C -2.598 -1.9999 0.0 0
M  V30 49 C -0.9999 2.5 0.0 0
M  V30 50 C 0.0 3.5 0.0 0
M  V30 51 C 1.0 2.4999 0.0 0
M  V30 52 C -2.598 -2.9999 0.0 0
M  V30 53 C -3.4641 -3.4999 0.0 0
M  V30 54 C -1.732 -3.4999 0.0 0
M  V30 55 N -3.4641 -4.4999 0.0 0
M  V30 56 C -1.732 -4.4999 0.0 0
M  V30 57 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 24 20
M  V30 24 2 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27 CFG=3
M  V30 27 1 24 28
M  V30 28 1 27 29
M  V30 29 1 30 28
M  V30 30 2 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33 CFG=3
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 2 32 36
M  V30 36 1 34 37
M  V30 37 2 35 38
M  V30 38 1 39 37
M  V30 39 1 37 40
M  V30 40 1 39 41 CFG=1
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 1 47 50
M  V30 50 1 47 51
M  V30 51 1 48 52
M  V30 52 2 52 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 2 54 56
M  V30 56 2 55 57
M  V30 57 1 9 11
M  V30 58 2 18 19
M  V30 59 1 25 26
M  V30 60 1 36 38
M  V30 61 1 43 46
M  V30 62 1 56 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 24 30 39)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiwzE@@@bS[VpDBNIMKF`]\bfbTTrVfbRRbVaRbbVVfbTQRdUbRDTbRFfqiUm{GZjjjjj`XJhJBJjZjj@B@b`rNSiWIe@@ !BOwz}uwvH@hc__gwpo]_}b@JHwwx??`A~_X`lfBsGiVA`iVCjgrZH?Ha}R}neXHa}b@ITaI|fpAfeXEPDzf}TaI|fpAg@FZU`zf~_IePDR}neXJU`zf~_IePDiVBeXI|fW`B@Mi|fiVAKNy|fgrYKNp

>  <Molecule Name>
BTM05383

>  <Molecule Name 2>
BTM05383

>  <InChI>
InChI=1S/C42H55N5O10/c1-42(2,3)45-39(53)31-24-46(22-26-12-9-15-43-21-26)16-17-47(31)23-29(48)19-28(18-25-10-5-4-6-11-25)38(52)44-33-30-14-8-7-13-27(30)20-32(33)56-41-36(51)34(49)35(50)37(57-41)40(54)55/h4-15,21,28-29,31-37,41,48-51H,16-20,22-24H2,1-3H3,(H,44,52)(H,45,53)(H,54,55)/t28-,29+,31+,32-,33+,34?,35?,36?,37?,41?/m1/s1

>  <InChiKey>
VSCRTWZXEMNPTJ-UCFJONLCSA-N

>  <SMILES>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)OC3OC(C(O)=O)C(C(C3O)O)O)([C@H](CC4=CC=CC=C4)C[C@H](O)CN5CCN(C[C@H]5C(=O)NC(C)(C)C)CC=6C=NC=CC6)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H55N5O10

>  <Major_Isotope_Mass>
789.394893

>  <ALogP>
1.1855

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05383

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_SMILE>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Precursor_InChI>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

>  <Precursor_InChIKey>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_Major_Isotope_Mass>
613.3628

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 62 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 13.8564 4.4999 0.0 0
M  V30 2 C 12.9903 3.9999 0.0 0
M  V30 3 O 12.1243 4.4999 0.0 0
M  V30 4 C 12.9903 2.9999 0.0 0
M  V30 5 O 12.1243 2.4999 0.0 0
M  V30 6 C 13.8564 2.4999 0.0 0
M  V30 7 C 12.1243 1.4999 0.0 0
M  V30 8 O 14.7224 2.9999 0.0 0
M  V30 9 C 13.8564 1.4999 0.0 0
M  V30 10 N 11.2583 0.9999 0.0 0 CHG=1
M  V30 11 C 12.9903 0.9999 0.0 0
M  V30 12 O 14.7224 0.9999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 11.2583 0.0 0.0 0
M  V30 15 O 12.9903 0.0 0.0 0
M  V30 16 C 9.5262 0.9999 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 0.0 0.0 0
M  V30 19 C 8.6602 1.4999 0.0 0
M  V30 20 N 7.7942 0.9999 0.0 0
M  V30 21 C 6.9282 1.4999 0.0 0
M  V30 22 C 7.7942 0.0 0.0 0
M  V30 23 C 6.0621 0.9999 0.0 0 CFG=2
M  V30 24 C 6.9282 -0.5 0.0 0
M  V30 25 N 6.0621 0.0 0.0 0
M  V30 26 C 5.1961 1.5 0.0 0
M  V30 27 C 5.1961 -0.5 0.0 0
M  V30 28 O 4.3301 1.0 0.0 0
M  V30 29 N 5.1961 2.5 0.0 0
M  V30 30 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 31 C 4.3301 3.0 0.0 0
M  V30 32 O 6.0621 -1.9999 0.0 0
M  V30 33 C 4.3301 -1.9999 0.0 0
M  V30 34 C 3.8301 2.1339 0.0 0
M  V30 35 C 3.4641 3.5 0.0 0
M  V30 36 C 4.8301 3.866 0.0 0
M  V30 37 C 4.3301 -2.9999 0.0 0 CFG=2
M  V30 38 C 3.4641 -3.4999 0.0 0
M  V30 39 C 5.1961 -3.4999 0.0 0
M  V30 40 O 2.598 -2.9999 0.0 0
M  V30 41 N 3.4641 -4.4999 0.0 0
M  V30 42 C 5.1961 -4.4999 0.0 0
M  V30 43 C 2.598 -4.9999 0.0 0 CFG=1
M  V30 44 C 6.0621 -4.9999 0.0 0
M  V30 45 C 4.3301 -4.9999 0.0 0
M  V30 46 C 2.4935 -5.9945 0.0 0
M  V30 47 C 1.6845 -4.5932 0.0 0 CFG=2
M  V30 48 C 6.0621 -5.9999 0.0 0
M  V30 49 C 4.3301 -6.0 0.0 0
M  V30 50 C 1.5154 -6.2024 0.0 0
M  V30 51 C 3.1626 -6.7376 0.0 0
M  V30 52 O 1.4766 -3.6151 0.0 0
M  V30 53 C 1.0154 -5.3364 0.0 0
M  V30 54 C 5.1961 -6.4999 0.0 0
M  V30 55 C 1.2063 -7.1534 0.0 0
M  V30 56 C 2.8536 -7.6887 0.0 0
M  V30 57 C 1.8755 -7.8966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 23 21
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26 CFG=3
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 30 27
M  V30 30 1 29 31
M  V30 31 1 30 32 CFG=1
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 37 33 CFG=1
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 43 41 CFG=1
M  V30 43 2 42 44
M  V30 44 1 42 45
M  V30 45 1 43 46
M  V30 46 1 47 43
M  V30 47 1 44 48
M  V30 48 2 45 49
M  V30 49 2 46 50
M  V30 50 1 46 51
M  V30 51 1 47 52 CFG=1
M  V30 52 1 47 53
M  V30 53 2 48 54
M  V30 54 1 50 55
M  V30 55 2 51 56
M  V30 56 2 55 57
M  V30 57 1 9 11
M  V30 58 1 17 18
M  V30 59 1 24 25
M  V30 60 1 49 54
M  V30 61 1 50 53
M  V30 62 1 56 57
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 23 30 37 43 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eiwzE@HILacaPDBNMGMon\yIrJZIQSJKKPjIJYQYQRZqQYQQIQQYTQPJKhXNnLol]jjj``JjjfjjjfhJ@J@HbJFe]BTkGT@@ !BgrYeXDl{Zf~_Idl{YVAKNviogrZ_Il@YRsmKNvioZf}Kv|@Yzf}KN|@Yzf?j[|@YR}oj[~iogr[@FZU`UHSj[y|fW`B@Ml@Yzf}TaDo[pAg@F^ioU@Sj[vBeD|_@F\@Y_c~H@c}~KL_j[xa}bGvH?@

>  <Molecule Name>
BTM05384

>  <Molecule Name 2>
BTM05384

>  <InChI>
InChI=1S/C42H55N5O10/c1-42(2,3)44-39(54)31-24-45(21-26-12-9-15-47(22-26)40-36(52)34(50)35(51)37(57-40)41(55)56)16-17-46(31)23-29(48)19-28(18-25-10-5-4-6-11-25)38(53)43-33-30-14-8-7-13-27(30)20-32(33)49/h4-15,22,28-29,31-37,40,48-52H,16-21,23-24H2,1-3H3,(H2-,43,44,53,54,55,56)/p+1/t28-,29+,31+,32-,33+,34?,35?,36?,37?,40?/m1/s1

>  <InChiKey>
XEDVRDKHOBMGGM-MCDGQHJVSA-O

>  <SMILES>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=[N+](C=CC5)C6OC(C(O)C(O)C6O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H56N5O10

>  <Major_Isotope_Mass>
790.402718

>  <ALogP>
-0.9573

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05384

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of 3-substituted pyridine

>  <Reaction>
BTMR0173

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_SMILE>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Precursor_InChI>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

>  <Precursor_InChIKey>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_Major_Isotope_Mass>
613.3628

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -1.5 0.0 0
M  V30 2 O 6.1961 -1.4999 0.0 0
M  V30 3 O 4.1961 -1.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 5.1961 -2.5 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 N 5.1961 1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=2
M  V30 11 C 5.1961 2.4999 0.0 0 CFG=2
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 4.3301 2.9999 0.0 0
M  V30 16 C 6.0621 3.0 0.0 0
M  V30 17 C 6.9282 1.4999 0.0 0
M  V30 18 O 1.732 -1.5 0.0 0
M  V30 19 N 0.866 0.0 0.0 0
M  V30 20 C 1.732 1.5 0.0 0
M  V30 21 O 3.4641 2.5 0.0 0
M  V30 22 N 4.3301 3.9999 0.0 0
M  V30 23 N 6.9282 2.5 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0 CFG=1
M  V30 25 C 1.732 2.5 0.0 0
M  V30 26 C 0.866 1.0 0.0 0
M  V30 27 C 3.4641 4.5 0.0 0
M  V30 28 C 7.7942 3.0 0.0 0
M  V30 29 C -0.9135 -0.0932 0.0 0
M  V30 30 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 31 C 0.866 3.0 0.0 0
M  V30 32 C 0.0 1.5 0.0 0
M  V30 33 C 2.9641 3.6339 0.0 0
M  V30 34 C 2.598 5.0 0.0 0
M  V30 35 C 3.9641 5.366 0.0 0
M  V30 36 C 7.7942 3.9999 0.0 0
M  V30 37 C -1.5826 -0.8364 0.0 0
M  V30 38 C -1.2225 0.8577 0.0 0
M  V30 39 O 0.6386 -2.1636 0.0 0
M  V30 40 C -1.0826 -1.7024 0.0 0
M  V30 41 C 0.0 2.5 0.0 0
M  V30 42 C 8.6602 4.4999 0.0 0
M  V30 43 C 6.9282 4.4999 0.0 0
M  V30 44 C -2.5608 -0.6284 0.0 0
M  V30 45 C -2.2007 1.0657 0.0 0
M  V30 46 N 8.6602 5.4999 0.0 0
M  V30 47 C 6.9282 5.4999 0.0 0
M  V30 48 C -2.8698 0.3225 0.0 0
M  V30 49 C 7.7942 5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 10 8 CFG=3
M  V30 10 1 11 9
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15 CFG=3
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 24 19 CFG=3
M  V30 24 2 20 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 30 24
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 27 35
M  V30 35 1 28 36
M  V30 36 2 29 37
M  V30 37 1 29 38
M  V30 38 1 30 39 CFG=3
M  V30 39 1 30 40
M  V30 40 2 31 41
M  V30 41 2 36 42
M  V30 42 1 36 43
M  V30 43 1 37 44
M  V30 44 2 38 45
M  V30 45 1 42 46
M  V30 46 2 43 47
M  V30 47 2 44 48
M  V30 48 2 46 49
M  V30 49 1 17 23
M  V30 50 1 32 41
M  V30 51 1 37 40
M  V30 52 1 45 48
M  V30 53 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 10 11 24 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehzzNH@ADjfkXDLBHbfP@cIIChdhhheDhbidhdiDhhgDje`foaR^S_WPujjjjiijBjBjB`@@H`hhTbTWTnP@ !BlycwW^h_EO`kn~h_wrZ@FRn{za|T^Nh_wrXknx@Y`Af@F_\?iRC_Inh_EGc_Im|fEO`knx@YnrnMdJT`iRCjG?]]ly`T~K]|_g}||K?QEObeHH@Ymwvw_QSxEOa~_x@Y

>  <Molecule Name>
BTM05385

>  <Molecule Name 2>
BTM05385

>  <InChI>
InChI=1S/C36H47N5O7S/c1-36(2,3)39-35(44)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(48-49(45,46)47)19-28(18-25-10-5-4-6-11-25)34(43)38-33-30-14-8-7-13-27(30)20-32(33)42/h4-15,21,28-29,31-33,42H,16-20,22-24H2,1-3H3,(H,38,43)(H,39,44)(H,45,46,47)/t28-,29+,31+,32-,33+/m1/s1

>  <InChiKey>
BKWHMEDQEBZBRX-PXQQMZJSSA-N

>  <SMILES>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](OS(O)(=O)=O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H47N5O7S

>  <Major_Isotope_Mass>
693.31962

>  <ALogP>
2.7814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05385

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_SMILE>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Precursor_InChI>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

>  <Precursor_InChIKey>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_Major_Isotope_Mass>
613.3628

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 49 53 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.6314 2.6418 0.0 0
M  V30 2 O 6.6096 2.4338 0.0 0
M  V30 3 O 4.6533 2.8497 0.0 0
M  V30 4 O 5.4235 1.6636 0.0 0
M  V30 5 O 5.8393 3.6199 0.0 0
M  V30 6 C 6.1667 0.9945 0.0 0 CFG=1
M  V30 7 C 6.0621 0.0 0.0 0 CFG=1
M  V30 8 C 7.1448 1.2024 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 6.9757 -0.4067 0.0 0
M  V30 11 C 7.6448 0.3364 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 7.2847 -1.3577 0.0 0
M  V30 14 C 8.623 0.1284 0.0 0
M  V30 15 O 4.3301 1.0 0.0 0
M  V30 16 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 17 C 8.2628 -1.5657 0.0 0
M  V30 18 C 8.932 -0.8225 0.0 0
M  V30 19 C 3.4641 -1.5 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 4.3301 -2.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0 CFG=2
M  V30 23 C 4.3301 -3.0 0.0 0
M  V30 24 C 5.1961 -1.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 5.1961 -3.5 0.0 0
M  V30 28 C 6.0621 -2.0 0.0 0
M  V30 29 N 0.0 -0.5 0.0 0
M  V30 30 C 6.0621 -3.0 0.0 0
M  V30 31 C -0.866 0.0 0.0 0 CFG=2
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 C -0.866 1.0 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 C -0.866 -1.9999 0.0 0
M  V30 36 O -1.732 1.5 0.0 0
M  V30 37 N 0.0 1.5 0.0 0
M  V30 38 N -1.732 -1.4999 0.0 0
M  V30 39 C 0.0 2.5 0.0 0
M  V30 40 C -2.598 -1.9999 0.0 0
M  V30 41 C -0.9999 2.5 0.0 0
M  V30 42 C 0.0 3.5 0.0 0
M  V30 43 C 1.0 2.4999 0.0 0
M  V30 44 C -2.598 -2.9999 0.0 0
M  V30 45 C -3.4641 -3.4999 0.0 0
M  V30 46 C -1.732 -3.4999 0.0 0
M  V30 47 N -3.4641 -4.4999 0.0 0
M  V30 48 C -1.732 -4.4999 0.0 0
M  V30 49 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=3
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 31 29
M  V30 31 1 29 32
M  V30 32 1 31 33 CFG=1
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 40 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 2 46 48
M  V30 48 2 47 49
M  V30 49 2 10 11
M  V30 50 1 17 18
M  V30 51 1 28 30
M  V30 52 1 35 38
M  V30 53 1 48 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 7 16 22 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehzzNH@ACbZWXDLBGAlP@cIIChhddhehThheeiheDTiEXdiE@hmkdZ_PujjjA`j`hHjijjh@@HhhcD|UR^P@ !B^?M{m@JH@m\@_brXKL^eXFBeXNj_Ih`BbGuKvzU`bGvH@eRDgr[@FZU`U@Sj[uRDgr[@F\@YiVCj[y|fU@QKvzU`iVCj[y|fU@ReXJU`grY^@H@vgrZeXDl{grZ_Idl{

>  <Molecule Name>
BTM05386

>  <Molecule Name 2>
BTM05386

>  <InChI>
InChI=1S/C36H47N5O7S/c1-36(2,3)39-35(44)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(43)38-33-30-14-8-7-13-27(30)20-32(33)48-49(45,46)47/h4-15,21,28-29,31-33,42H,16-20,22-24H2,1-3H3,(H,38,43)(H,39,44)(H,45,46,47)/t28-,29+,31+,32-,33+/m1/s1

>  <InChiKey>
FNJIUVHPPMLXIQ-PXQQMZJSSA-N

>  <SMILES>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)OS(O)(=O)=O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H47N5O7S

>  <Major_Isotope_Mass>
693.31962

>  <ALogP>
2.7814

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05386

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_SMILE>
C(N[C@@H]1[C@@H](CC2=C1C=CC=C2)O)([C@H](CC3=CC=CC=C3)C[C@H](O)CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC=5C=NC=CC5)=O

>  <Precursor_InChI>
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

>  <Precursor_InChIKey>
CBVCZFGXHXORBI-PXQQMZJSSA-N

>  <Precursor_Major_Isotope_Mass>
613.3628

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.5659 -2.8614 0.0 0
M  V30 2 C 6.5878 -2.6534 0.0 0
M  V30 3 N 5.9187 -3.3966 0.0 0
M  V30 4 C 6.2788 -1.7024 0.0 0
M  V30 5 C 4.9405 -3.1887 0.0 0
M  V30 6 N 6.7788 -0.8364 0.0 0
M  V30 7 C 5.3006 -1.4945 0.0 0
M  V30 8 N 4.6315 -2.2376 0.0 0
M  V30 9 N 4.2714 -3.9318 0.0 0
M  V30 10 C 6.1096 -0.0932 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 7 8
M  V30 29 1 10 11
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoiH@DTxIPC^bT\u{rJIQQJiIIQJJYQLyIU^mLtuUUUUMU@@@ !BWg~pW]_CWk}_VhE?I|LpGVNWCyTEgu}yAY}_^PV_WwfEwqoDW?fzPC?y~U|[qIoDqIm_^U?y

>  <Molecule Name>
BTM05387

>  <Molecule Name 2>
BTM05387

>  <InChI>
InChI=1S/C14H19N5O9/c15-14-17-10-5(11(23)18-14)16-3-19(10)4-26-1-2-27-13-8(22)6(20)7(21)9(28-13)12(24)25/h3,6-9,13,20-22H,1-2,4H2,(H,24,25)(H3,15,17,18,23)

>  <InChiKey>
LJWSWKROJYKDSN-UHFFFAOYSA-N

>  <SMILES>
C(COCN1C=NC2=C1NC(N)=NC2=O)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19N5O9

>  <Major_Isotope_Mass>
401.118277

>  <ALogP>
-2.7836

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05387

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCN1C=NC2=C1NC(N)=NC2=O)O

>  <Precursor_InChI>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

>  <Precursor_InChIKey>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.0861

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.3401 1.3074 0.0 0
M  V30 2 C 10.3364 0.1927 0.0 0
M  V30 3 N 10.7999 -1.2338 0.0 0
M  V30 4 C 8.8692 0.5046 0.0 0
M  V30 5 C 9.7962 -2.3485 0.0 0
M  V30 6 N 8.1192 1.8036 0.0 0
M  V30 7 C 7.8655 -0.6101 0.0 0
M  V30 8 N 8.329 -2.0366 0.0 0
M  V30 9 N 10.2597 -3.7751 0.0 0
M  V30 10 C 6.6519 1.4917 0.0 0
M  V30 11 N 6.4951 0.0 0.0 0
M  V30 12 C 11.727 -4.087 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 12.1905 -5.5135 0.0 0
M  V30 15 C 12.7306 -2.9722 0.0 0
M  V30 16 O 3.8971 0.0 0.0 0
M  V30 17 C 13.6577 -5.8254 0.0 0
M  V30 18 O 12.2671 -1.5457 0.0 0
M  V30 19 C 14.1979 -3.2841 0.0 0
M  V30 20 C 2.598 -0.75 0.0 0
M  V30 21 C 14.1212 -7.252 0.0 0
M  V30 22 C 14.6614 -4.7107 0.0 0
M  V30 23 O 15.2016 -2.1694 0.0 0
M  V30 24 C 1.299 0.0 0.0 0
M  V30 25 O 13.1175 -8.3667 0.0 0
M  V30 26 O 15.5884 -7.5639 0.0 0
M  V30 27 O 16.1286 -5.0226 0.0 0
M  V30 28 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 7 8
M  V30 29 1 10 11
M  V30 30 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoiH@DTxIPK^bt\u{RYYe}eY[V]gIJSUiffjjjjfjh@@ !BWc?pWY^CWm|_VhD?QxMpGROg]yThW@Wo\Ata@A}yJEqwHba\A^}pGRD@HP@_^Qx?JEphW@Wo

>  <Molecule Name>
BTM05388

>  <Molecule Name 2>
BTM05388

>  <InChI>
InChI=1S/C14H19N5O9/c20-1-2-27-4-19-3-15-5-10(19)16-14(17-11(5)24)18-12-8(23)6(21)7(22)9(28-12)13(25)26/h3,6-9,12,20-23H,1-2,4H2,(H,25,26)(H2,16,17,18,24)

>  <InChiKey>
YQKORIWVCVYXJR-UHFFFAOYSA-N

>  <SMILES>
C(COCN1C=NC2=C1NC(NC3OC(C(O)C(O)C3O)C(O)=O)=NC2=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H19N5O9

>  <Major_Isotope_Mass>
401.118277

>  <ALogP>
-2.6368

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05388

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCN1C=NC2=C1NC(N)=NC2=O)O

>  <Precursor_InChI>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

>  <Precursor_InChIKey>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.0861

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 N 0.0 -0.5 0.0 0
M  V30 11 C -0.9135 -0.0932 0.0 0
M  V30 12 C -0.1045 -1.4945 0.0 0
M  V30 13 N -1.2225 0.8577 0.0 0
M  V30 14 C -1.5826 -0.8364 0.0 0
M  V30 15 N -1.0826 -1.7024 0.0 0
M  V30 16 C -2.2007 1.0657 0.0 0
M  V30 17 C -2.5608 -0.6284 0.0 0
M  V30 18 N -2.8698 0.3225 0.0 0
M  V30 19 N -2.5097 2.0167 0.0 0
M  V30 20 O -3.2299 -1.3716 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 14 15
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuhr@IF]ELDXIsH@cIICddhhdmEYpXkUUUKSM@@@ !BwtxQ@BAzA^|zhBAzNj@`^cj`\LhsvDB]w`@\jEc\rMqA`G@]PP@

>  <Molecule Name>
BTM05389

>  <Molecule Name 2>
BTM05389

>  <InChI>
InChI=1S/C8H11N5O6S/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17/h3H,1-2,4H2,(H,15,16,17)(H3,9,11,12,14)

>  <InChiKey>
WWXXAOFXCWEXJQ-UHFFFAOYSA-N

>  <SMILES>
C(COCN1C=NC2=C1NC(N)=NC2=O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H11N5O6S

>  <Major_Isotope_Mass>
305.043004

>  <ALogP>
-1.1877

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05389

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(COCN1C=NC2=C1NC(N)=NC2=O)O

>  <Precursor_InChI>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

>  <Precursor_InChIKey>
MKUXAQIIEYXACX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
225.0861

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 8.2499 0.0 0
M  V30 2 C 5.1961 6.7499 0.0 0
M  V30 3 O 6.4951 5.9999 0.0 0
M  V30 4 C 3.8971 6.0 0.0 0
M  V30 5 O 3.8971 4.5 0.0 0
M  V30 6 C 2.598 6.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 O 2.598 8.25 0.0 0
M  V30 9 C 1.299 6.0 0.0 0
M  V30 10 O 2.598 2.25 0.0 0
M  V30 11 C 1.299 4.5 0.0 0
M  V30 12 O 0.0 6.75 0.0 0
M  V30 13 C 3.8971 1.5 0.0 0 CFG=1
M  V30 14 O 0.0 3.75 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0 CFG=1
M  V30 16 C 5.1961 2.25 0.0 0 CFG=1
M  V30 17 O 5.1961 -0.75 0.0 0
M  V30 18 O 2.598 -0.75 0.0 0
M  V30 19 O 5.1961 3.75 0.0 0
M  V30 20 C 6.4951 1.5 0.0 0 CFG=1
M  V30 21 C 6.4951 0.0 0.0 0 CFG=1
M  V30 22 C 1.299 0.0 0.0 0
M  V30 23 O 7.7942 2.25 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 0.0 -0.75 0.0 0 CFG=1
M  V30 26 O 9.0932 0.0 0.0 0
M  V30 27 O -1.299 0.0 0.0 0
M  V30 28 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 29 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 30 O 1.299 -3.0 0.0 0
M  V30 31 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 32 O -3.8971 0.0 0.0 0
M  V30 33 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 34 O -1.299 -4.4999 0.0 0
M  V30 35 C -5.1961 -0.7499 0.0 0 CFG=1
M  V30 36 O -3.8971 -2.9999 0.0 0
M  V30 37 C -5.1961 -2.2499 0.0 0
M  V30 38 C -6.4951 0.0 0.0 0
M  V30 39 N -5.1961 -3.7499 0.0 0
M  V30 40 C -7.7942 -0.7499 0.0 0
M  V30 41 C -6.4951 1.5 0.0 0
M  V30 42 C -9.0932 0.0 0.0 0
M  V30 43 C -7.7942 2.25 0.0 0
M  V30 44 C -9.0932 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 25 22 CFG=3
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 28 25
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 31 34 CFG=3
M  V30 34 1 35 32 CFG=1
M  V30 35 1 33 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 3 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 9 11
M  V30 45 1 20 21
M  V30 46 1 31 33
M  V30 47 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 20 21 25 28 29 31 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@FPDBNIMK@hdfiekoh\TfyYm^yeuvv[WmmQELbg`U]Vjjjjjjjjjjjk@BhtLcd|fTJ`tvat^`LQ`@ !B?`@w@hb|BCw~@OB|MpJHo@`}?`C~@Kx?bKrHO[]}_g|H_C\Bok?WoPb}u{u~Opa|u{tHoWx@|Gpw?@b|bKu~@Gx@_c|H_C\}bKtwOWz?B@JHoXb}BOp

>  <Molecule Name>
BTM05390

>  <Molecule Name 2>
BTM05390

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-24-19(35)15(31)14(30)12(42-24)8-39-26-22(17(33)13(29)11(7-28)41-26)44-25-20(36)16(32)18(34)21(43-25)23(37)38/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14+,15-,16?,17-,18?,19+,20?,21?,22+,24+,25?,26+/m0/s1

>  <InChiKey>
CTZJGJXHQFYOML-HXIJGNNNSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05390

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 3.0 0.0 0
M  V30 2 C 6.9282 2.5 0.0 0
M  V30 3 O 6.9282 1.5 0.0 0
M  V30 4 C 6.0621 3.0 0.0 0
M  V30 5 O 5.1961 2.5 0.0 0
M  V30 6 C 6.0621 4.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 6.9282 4.5 0.0 0
M  V30 9 C 5.1961 4.5 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 4.3301 4.0 0.0 0
M  V30 12 O 5.1961 5.5 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0 CFG=2
M  V30 14 O 3.4641 4.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0 CFG=1
M  V30 16 C 4.3301 1.0 0.0 0 CFG=2
M  V30 17 O 1.732 1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0 CFG=1
M  V30 19 O 5.1961 1.5 0.0 0
M  V30 20 C 4.3301 0.0 0.0 0 CFG=2
M  V30 21 O 3.4641 -0.4999 0.0 0
M  V30 22 O 1.732 -0.5 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 6.0621 0.0 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0 CFG=1
M  V30 27 O -0.866 0.0 0.0 0
M  V30 28 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 29 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 30 O 0.866 -2.0 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 32 O -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 34 O -0.866 -2.9999 0.0 0
M  V30 35 C -2.598 1.0 0.0 0 CFG=1
M  V30 36 O -2.598 -1.9999 0.0 0
M  V30 37 C -3.4641 1.5 0.0 0
M  V30 38 C -1.732 1.5 0.0 0
M  V30 39 N -4.3301 2.0 0.0 0
M  V30 40 C -1.732 2.5 0.0 0
M  V30 41 C -0.866 1.0 0.0 0
M  V30 42 C -0.866 3.0 0.0 0
M  V30 43 C 0.0 1.5 0.0 0
M  V30 44 C 0.0 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 26 24 CFG=3
M  V30 26 1 26 27
M  V30 27 1 28 26
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 31 34 CFG=3
M  V30 34 1 35 32 CFG=1
M  V30 35 1 33 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 3 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 9 11
M  V30 45 1 20 21
M  V30 46 1 31 33
M  V30 47 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 18 20 26 28 29 31 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@FPDBNIMK@dbjaekoh\TfyYm^yn}^V[WmmQELbg`U]Vjjjjjjjjjjjk@BhtLSd|TTrTtvat^`LQ`@ !BUpJW__y@rOqW`gx@ewtA`Lc|UxKW`d`}?dBH?K{_?dCHOY^}rCu~Otc|_e}HoY^}R@IHoWy@bOqW@dc|rKu~PGy@_e}H?E\}rKuWOW{_R@KHo\b}R@H

>  <Molecule Name>
BTM05391

>  <Molecule Name 2>
BTM05391

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-25-18(34)15(31)13(29)12(42-25)8-39-24-20(36)21(14(30)11(7-28)41-24)43-26-19(35)16(32)17(33)22(44-26)23(37)38/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14+,15-,16?,17?,18+,19?,20+,21-,22?,24+,25+,26?/m0/s1

>  <InChiKey>
GPGKEBCHLZECFM-YDJJKRNHSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC4OC(C(O)=O)C(C(C4O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05391

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -3.0 0.0 0
M  V30 2 C 10.3923 -2.2499 0.0 0
M  V30 3 O 9.0932 -2.9999 0.0 0
M  V30 4 C 10.3923 -0.7499 0.0 0
M  V30 5 O 9.0932 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 9.0932 1.5 0.0 0
M  V30 8 O 12.9903 -0.75 0.0 0
M  V30 9 C 11.6913 1.4999 0.0 0
M  V30 10 O 7.7942 2.25 0.0 0
M  V30 11 C 10.3923 2.25 0.0 0
M  V30 12 O 12.9903 2.2499 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0 CFG=1
M  V30 14 O 10.3923 3.75 0.0 0
M  V30 15 C 5.1961 2.25 0.0 0 CFG=2
M  V30 16 C 6.4951 0.0 0.0 0 CFG=2
M  V30 17 O 5.1961 3.75 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0 CFG=1
M  V30 19 O 5.1961 -0.7499 0.0 0
M  V30 20 C 7.7942 -0.7499 0.0 0
M  V30 21 O 2.598 2.2499 0.0 0
M  V30 22 C 3.8971 0.0 0.0 0 CFG=1
M  V30 23 O 7.7942 -2.2499 0.0 0
M  V30 24 O 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 0.0 -0.75 0.0 0 CFG=1
M  V30 27 O -1.299 0.0 0.0 0
M  V30 28 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 29 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 30 O 1.299 -3.0 0.0 0
M  V30 31 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 32 O -3.8971 0.0 0.0 0
M  V30 33 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 34 O -1.299 -4.4999 0.0 0
M  V30 35 C -3.8971 1.5 0.0 0 CFG=1
M  V30 36 O -3.8971 -2.9999 0.0 0
M  V30 37 C -5.1961 2.25 0.0 0
M  V30 38 C -2.598 2.25 0.0 0
M  V30 39 N -6.4951 3.0 0.0 0
M  V30 40 C -2.598 3.75 0.0 0
M  V30 41 C -1.299 1.5 0.0 0
M  V30 42 C -1.299 4.5 0.0 0
M  V30 43 C 0.0 2.25 0.0 0
M  V30 44 C 0.0 3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 24 25
M  V30 25 1 26 25 CFG=3
M  V30 26 1 26 27
M  V30 27 1 28 26
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 31 34 CFG=3
M  V30 34 1 35 32 CFG=1
M  V30 35 1 33 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 3 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 9 11
M  V30 45 1 19 22
M  V30 46 1 31 33
M  V30 47 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 18 22 26 28 29 31 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@FPDBNIMK@dbfnekoh\TfyYm^ynVV[WmmQEDjg`U]Vjjjjjjjjjjjk@BhtLcb|TTjdtvat^`LQ`@ !BbCuH_K{_UwvHwWz?RGp~Ou^}bMvHw]\Bom}~@I^}ROrw?M\Bom?~`I^}bCwW`e]}uxIW_PF@mxIH_C\BUwtA`Oz@Om?W``c]UwtHwSx?MxIW_U]}MxH

>  <Molecule Name>
BTM05392

>  <Molecule Name 2>
BTM05392

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-25-18(34)14(30)13(29)12(42-25)8-39-24-20(36)17(33)21(11(7-28)41-24)43-26-19(35)15(31)16(32)22(44-26)23(37)38/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14-,15?,16?,17+,18+,19?,20+,21+,22?,24+,25+,26?/m0/s1

>  <InChiKey>
MAVOKRXHDKPUFH-XZJISCDKSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC4OC(C(O)=O)C(C(C4O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05392

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 18 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 C -2.598 1.0 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 26 C -3.4641 1.5 0.0 0 CFG=1
M  V30 27 O -3.4641 2.5 0.0 0
M  V30 28 C -4.3301 1.0 0.0 0 CFG=1
M  V30 29 C -4.3301 3.0 0.0 0 CFG=1
M  V30 30 O -4.3301 0.0 0.0 0
M  V30 31 C -5.1961 1.5 0.0 0 CFG=1
M  V30 32 O -4.3301 4.0 0.0 0
M  V30 33 C -5.1961 2.5 0.0 0 CFG=1
M  V30 34 O -6.0621 1.0 0.0 0
M  V30 35 C -3.4641 4.5 0.0 0 CFG=1
M  V30 36 O -6.0621 3.0 0.0 0
M  V30 37 C -3.4641 5.5 0.0 0
M  V30 38 C -2.598 4.0 0.0 0
M  V30 39 N -3.4641 6.5 0.0 0
M  V30 40 C -1.732 4.5 0.0 0
M  V30 41 C -2.598 3.0 0.0 0
M  V30 42 C -0.866 4.0 0.0 0
M  V30 43 C -1.732 2.5 0.0 0
M  V30 44 C -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24
M  V30 24 1 22 25 CFG=1
M  V30 25 1 26 24 CFG=3
M  V30 26 1 26 27
M  V30 27 1 28 26
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=1
M  V30 30 1 31 28
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 31 34 CFG=3
M  V30 34 1 35 32 CFG=1
M  V30 35 1 33 36 CFG=1
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 3 37 39
M  V30 39 2 38 40
M  V30 40 1 38 41
M  V30 41 1 40 42
M  V30 42 2 41 43
M  V30 43 2 42 44
M  V30 44 1 9 11
M  V30 45 1 20 22
M  V30 46 1 31 33
M  V30 47 1 43 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 15 17 18 20 22 26 28 29 31 33 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@FPDBNIMKODbfaekoh\TfyYm_efu~V[WmmQELjg`U]Vjjjjjjjjjjjk@Bht\`TbfTjdtvat^`LQ`@ !BUpJW__y@rOrW@gx@ewtA`Lc|epIW@d`}?dCH?D`}_dBH?E\BROqHoWy@?dA~W|`BRKu~w|`BbGu~PD`}_e?H@lc|UsuHoY_|_e~W@e\}RKu~Wwy_RKt

>  <Molecule Name>
BTM05393

>  <Molecule Name 2>
BTM05393

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)41-26-21(36)16(31)14(29)12(43-26)8-39-24-19(34)15(30)13(28)11(42-24)7-40-25-20(35)17(32)18(33)22(44-25)23(37)38/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14+,15-,16-,17?,18?,19+,20?,21+,22?,24+,25?,26+/m0/s1

>  <InChiKey>
OUJYHWVBQZWXBK-WECGSNOGSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC4OC(C(O)=O)C(C(C4O)O)O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05393

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.5 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 C 6.0621 -2.0 0.0 0
M  V30 5 O 5.1961 -1.5 0.0 0
M  V30 6 C 6.0621 -3.0 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 O 6.9282 -3.5 0.0 0
M  V30 9 C 5.1961 -3.5 0.0 0
M  V30 10 O 3.4641 -1.5 0.0 0
M  V30 11 C 4.3301 -3.0 0.0 0
M  V30 12 O 5.1961 -4.5 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O 3.4641 -3.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0 CFG=2
M  V30 16 C 2.598 0.0 0.0 0 CFG=2
M  V30 17 O 5.1961 -0.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0 CFG=1
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 O 5.1961 1.5 0.0 0
M  V30 22 C 3.4641 1.5 0.0 0 CFG=1
M  V30 23 O 1.732 -1.5 0.0 0
M  V30 24 O 3.4641 2.5 0.0 0
M  V30 25 C 0.866 -2.0 0.0 0 CFG=2
M  V30 26 C 2.598 3.0 0.0 0 CFG=1
M  V30 27 O 0.866 -3.0 0.0 0
M  V30 28 C 0.0 -1.5 0.0 0 CFG=2
M  V30 29 C 2.598 4.0 0.0 0
M  V30 30 C 1.732 2.4999 0.0 0
M  V30 31 C 0.0 -3.5 0.0 0 CFG=1
M  V30 32 O 0.0 -0.5 0.0 0
M  V30 33 C -0.866 -2.0 0.0 0 CFG=2
M  V30 34 N 2.598 5.0 0.0 0
M  V30 35 C 0.866 3.0 0.0 0
M  V30 36 C 1.732 1.5 0.0 0
M  V30 37 C -0.866 -3.0 0.0 0 CFG=2
M  V30 38 C 0.0 -4.5 0.0 0
M  V30 39 O -1.732 -1.5 0.0 0
M  V30 40 C 0.0 2.5 0.0 0
M  V30 41 C 0.866 1.0 0.0 0
M  V30 42 O -1.732 -3.5 0.0 0
M  V30 43 O -0.866 -5.0 0.0 0
M  V30 44 C 0.0 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 25 23 CFG=3
M  V30 25 1 26 24 CFG=3
M  V30 26 1 25 27
M  V30 27 1 28 25
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 31 27
M  V30 31 1 28 32 CFG=1
M  V30 32 1 33 28
M  V30 33 3 29 34
M  V30 34 2 30 35
M  V30 35 1 30 36
M  V30 36 1 37 31
M  V30 37 1 31 38 CFG=3
M  V30 38 1 33 39 CFG=3
M  V30 39 1 35 40
M  V30 40 2 36 41
M  V30 41 1 37 42 CFG=1
M  V30 42 1 38 43
M  V30 43 2 40 44
M  V30 44 1 9 11
M  V30 45 1 19 22
M  V30 46 1 33 37
M  V30 47 1 41 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 18 22 25 26 28 31 33 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@HPDBNIMK@dbfneofYUTfyYm^yn}VYYYoUqEDj`RQ]VjjjjjjjjjjpjBbhtLcb|TTj`rffr^`JIP@ !B?`@w?Ha|BCw~`OA|MpJHoH`}?hC~@Gx?bGpwoX`}u?r~_{x?bGsWoX`}?`B~Oxa|BCwpOWz@bGr~Oxa|upKpoHa|BCwW_Wz@bCu~@Kx?oc~H?Ha|u{t

>  <Molecule Name>
BTM05394

>  <Molecule Name 2>
BTM05394

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-25-20(36)17(33)21(43-26-19(35)15(31)16(32)22(44-26)23(37)38)12(42-25)8-39-24-18(34)14(30)13(29)11(7-28)41-24/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14-,15?,16?,17+,18+,19?,20+,21+,22?,24+,25+,26?/m0/s1

>  <InChiKey>
AACLMNFWBAKJGC-XZJISCDKSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)OC3OC(C(O)=O)C(C(C3O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05394

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -4.4999 0.0 0
M  V30 2 C 3.4641 -3.4999 0.0 0
M  V30 3 O 2.598 -2.9999 0.0 0
M  V30 4 C 4.3301 -2.9999 0.0 0
M  V30 5 O 4.3301 -1.9999 0.0 0
M  V30 6 C 5.1961 -3.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 O 5.1961 -4.5 0.0 0
M  V30 9 C 6.0621 -3.0 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 6.0621 -2.0 0.0 0
M  V30 12 O 6.9282 -3.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0 CFG=2
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0 CFG=1
M  V30 16 C 3.4641 -0.4999 0.0 0 CFG=2
M  V30 17 O 5.1961 1.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0 CFG=1
M  V30 19 O 3.4641 -1.4999 0.0 0
M  V30 20 C 2.598 0.0 0.0 0 CFG=2
M  V30 21 O 2.598 1.0 0.0 0
M  V30 22 O 3.4641 2.5 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 2.598 3.0 0.0 0 CFG=1
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 C 2.598 4.0 0.0 0
M  V30 27 C 1.732 2.5 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0 CFG=2
M  V30 29 N 2.598 5.0 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 C 1.732 1.5 0.0 0
M  V30 32 O -0.866 0.0 0.0 0
M  V30 33 C 0.0 -1.4999 0.0 0 CFG=2
M  V30 34 C 0.0 2.5 0.0 0
M  V30 35 C 0.866 1.0 0.0 0
M  V30 36 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 37 O 0.866 -2.0 0.0 0
M  V30 38 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 39 C 0.0 1.5 0.0 0
M  V30 40 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 41 C -2.598 0.0 0.0 0
M  V30 42 O -0.866 -2.9999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 44 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=3
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=1
M  V30 22 1 20 23 CFG=1
M  V30 23 1 24 22 CFG=3
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 28 25 CFG=1
M  V30 28 3 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 33 28
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 1 36 32
M  V30 36 1 33 37 CFG=3
M  V30 37 1 38 33
M  V30 38 2 34 39
M  V30 39 1 40 36
M  V30 40 1 36 41 CFG=1
M  V30 41 1 38 42 CFG=1
M  V30 42 1 40 43 CFG=3
M  V30 43 1 41 44
M  V30 44 1 9 11
M  V30 45 1 20 21
M  V30 46 1 35 39
M  V30 47 1 38 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 18 20 24 28 33 36 38 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@C`DBNIMK@dbjaobYU]TfyYm^yn}YV[UgoQELbdVZ^VjjjjjjjjlJBhjjbtLSd|TTrWTvPJqeJyP@ !BRCwH@ky_e{wHwWx?rOp~wy^}rMuHwU\Boe?~@E^}rOrW`gy_exIW__y@e{uW`ky_eww~PI^}ewuW`lc|upI~g?y@?dBWo\`}uwwH?Gz_epI~Wy^}e{t

>  <Molecule Name>
BTM05395

>  <Molecule Name 2>
BTM05395

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-26-20(36)21(43-25-19(35)16(32)17(33)22(44-25)23(37)38)14(30)12(42-26)8-39-24-18(34)15(31)13(29)11(7-28)41-24/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14+,15-,16?,17?,18+,19?,20+,21-,22?,24+,25?,26+/m0/s1

>  <InChiKey>
BZQIJELCLZJJGO-XEITZNMRSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)OC3OC(C(O)=O)C(C(C3O)O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05395

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.4999 0.0 0
M  V30 3 O 6.0621 -1.9999 0.0 0
M  V30 4 C 6.9282 -0.4999 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.0621 1.0 0.0 0
M  V30 8 O 8.6602 -0.5 0.0 0
M  V30 9 C 7.7942 0.9999 0.0 0
M  V30 10 O 5.1961 1.5 0.0 0
M  V30 11 C 6.9282 1.5 0.0 0
M  V30 12 O 8.6602 1.4999 0.0 0
M  V30 13 C 4.3301 1.0 0.0 0 CFG=1
M  V30 14 O 6.9282 2.5 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0 CFG=1
M  V30 16 C 4.3301 0.0 0.0 0 CFG=1
M  V30 17 O 2.598 0.9999 0.0 0
M  V30 18 O 3.4641 2.5 0.0 0
M  V30 19 O 5.1961 -0.4999 0.0 0
M  V30 20 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 21 C 2.598 0.0 0.0 0 CFG=1
M  V30 22 C 2.598 3.0 0.0 0 CFG=1
M  V30 23 O 3.4641 -1.5 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 C 2.598 4.0 0.0 0
M  V30 26 C 1.732 2.4999 0.0 0
M  V30 27 O 0.866 0.0 0.0 0
M  V30 28 N 2.598 5.0 0.0 0
M  V30 29 C 0.866 3.0 0.0 0
M  V30 30 C 1.732 1.5 0.0 0
M  V30 31 C 0.0 -0.5 0.0 0 CFG=2
M  V30 32 C 0.0 2.5 0.0 0
M  V30 33 C 0.866 1.0 0.0 0
M  V30 34 O -0.866 0.0 0.0 0
M  V30 35 C 0.0 -1.4999 0.0 0 CFG=2
M  V30 36 C 0.0 1.4999 0.0 0
M  V30 37 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 38 O 0.866 -2.0 0.0 0
M  V30 39 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 40 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 41 C -2.598 0.0 0.0 0
M  V30 42 O -0.866 -2.9999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 44 O -3.4641 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 21 17
M  V30 21 1 22 18 CFG=3
M  V30 22 1 20 23 CFG=3
M  V30 23 1 21 24 CFG=1
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 3 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 31 27 CFG=1
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 1 31 34
M  V30 34 1 35 31
M  V30 35 2 32 36
M  V30 36 1 37 34
M  V30 37 1 35 38 CFG=3
M  V30 38 1 39 35
M  V30 39 1 40 37
M  V30 40 1 37 41 CFG=1
M  V30 41 1 39 42 CFG=1
M  V30 42 1 40 43 CFG=3
M  V30 43 1 41 44
M  V30 44 1 9 11
M  V30 45 1 20 21
M  V30 46 1 33 36
M  V30 47 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 13 15 16 20 21 22 31 35 37 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ec_XH`@M`DBNIMK@hdfehZYU]TfyYm^yeumYug[mQELb`\V^Vjjjjjjjjp`hjjjbtLcd|fTJeT^RJIcJyP@ !BRCwH?Ky_e{wHOWx?rOr~wy^}rCuHOY\Boe~WOWx@U?q~W|c|UpI~PE\}_dBW?I_|_e}~PI\BUswHoY_|_e}~W}^}_lCHoU\BrOsW?G{@e{w~PE\BUpH

>  <Molecule Name>
BTM05396

>  <Molecule Name 2>
BTM05396

>  <InChI>
InChI=1S/C26H35NO17/c27-6-10(9-4-2-1-3-5-9)40-26-22(44-25-20(36)16(32)18(34)21(43-25)23(37)38)17(33)14(30)12(42-26)8-39-24-19(35)15(31)13(29)11(7-28)41-24/h1-5,10-22,24-26,28-36H,7-8H2,(H,37,38)/t10-,11+,12+,13+,14+,15-,16?,17-,18?,19+,20?,21?,22+,24+,25?,26+/m0/s1

>  <InChiKey>
ADYDOZXCITUSRA-HXIJGNNNSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)OC3OC(C(O)=O)C(C(C3O)O)O)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H35NO17

>  <Major_Isotope_Mass>
633.190499

>  <ALogP>
-4.047

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05396

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 10 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 11 O 0.866 -2.0 0.0 0
M  V30 12 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 13 O -2.598 0.0 0.0 0
M  V30 14 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 15 O -0.866 -2.9999 0.0 0
M  V30 16 C -2.598 1.0 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 18 C -3.4641 1.5 0.0 0 CFG=1
M  V30 19 O -3.4641 2.5 0.0 0
M  V30 20 C -4.3301 1.0 0.0 0 CFG=1
M  V30 21 C -4.3301 3.0 0.0 0 CFG=1
M  V30 22 O -4.3301 0.0 0.0 0
M  V30 23 C -5.1961 1.5 0.0 0 CFG=1
M  V30 24 O -4.3301 4.0 0.0 0
M  V30 25 C -5.1961 2.5 0.0 0 CFG=1
M  V30 26 O -6.0621 1.0 0.0 0
M  V30 27 C -3.4641 4.5 0.0 0 CFG=1
M  V30 28 O -6.0621 3.0 0.0 0
M  V30 29 C -3.4641 5.5 0.0 0
M  V30 30 C -2.598 4.0 0.0 0
M  V30 31 N -3.4641 6.5 0.0 0
M  V30 32 C -1.732 4.5 0.0 0
M  V30 33 C -2.598 3.0 0.0 0
M  V30 34 C -0.866 4.0 0.0 0
M  V30 35 C -1.732 2.5 0.0 0
M  V30 36 C -0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 18 16 CFG=3
M  V30 18 1 18 19
M  V30 19 1 20 18
M  V30 20 1 21 19
M  V30 21 1 20 22 CFG=1
M  V30 22 1 23 20
M  V30 23 1 21 24 CFG=3
M  V30 24 1 25 21
M  V30 25 1 23 26 CFG=3
M  V30 26 1 27 24 CFG=1
M  V30 27 1 25 28 CFG=1
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 3 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 2 33 35
M  V30 35 2 34 36
M  V30 36 1 12 14
M  V30 37 1 23 25
M  V30 38 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(11 7 9 10 12 14 18 20 21 23 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebVXGH@GhDLBNECG@djnim`@cIICeDhidmheELeieLeiXtLcbmUUUUUUUUV@EFcDDddtedbfTJcTFbt@@ !BHA[Jswy@e{wH@gy@rOrW@gx@e{w~`D`BepIW@db}?dAH?Db}_dBH@e\BROsHoWy@_dA~Wt`BUswHoU\}_m}H@lb}rKuH@`

>  <Molecule Name>
BTM05397

>  <Molecule Name 2>
BTM05397

>  <InChI>
InChI=1S/C20H27NO14S/c21-6-10(9-4-2-1-3-5-9)33-20-18(27)16(25)13(22)11(35-20)7-31-19-17(26)15(24)14(23)12(34-19)8-32-36(28,29)30/h1-5,10-20,22-27H,7-8H2,(H,28,29,30)/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <InChiKey>
PJHYVCGSKKTMFP-JHSLDZJXSA-N

>  <SMILES>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(O)(=O)=O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H27NO14S

>  <Major_Isotope_Mass>
537.115226

>  <ALogP>
-2.4511

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05397

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_SMILE>
O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H](C2=CC=CC=C2)C#N)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

>  <Precursor_InChI>
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1

>  <Precursor_InChIKey>
XUCIJNAGGSZNQT-JHSLDZJXSA-N

>  <Precursor_Major_Isotope_Mass>
457.1584

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 O 6.4951 0.0 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 6.4951 -2.9999 0.0 0
M  V30 7 C 9.0932 -3.0 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 6.4951 -4.4999 0.0 0
M  V30 10 C 9.0932 -4.5 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0
M  V30 13 C 2.598 -2.25 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 N 7.7942 -6.75 0.0 0
M  V30 16 C 3.8971 -3.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C 9.0932 -7.5 0.0 0
M  V30 19 O 9.0932 -9.0 0.0 0
M  V30 20 C 10.3923 -6.75 0.0 0
M  V30 21 C 10.3923 -9.75 0.0 0
M  V30 22 O 10.3923 -5.25 0.0 0
M  V30 23 C 11.6913 -7.5 0.0 0
M  V30 24 C 10.3923 -11.25 0.0 0
M  V30 25 C 11.6913 -9.0 0.0 0
M  V30 26 O 12.9903 -6.75 0.0 0
M  V30 27 O 9.0932 -12.0 0.0 0
M  V30 28 O 11.6913 -12.0 0.0 0
M  V30 29 O 12.9903 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 12
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoPH@EN@aMYkv_HheDdehddXeELhiZZMjBBJjjjjZH@@ !B_`CW@h`Bu{u~@Hb}u?rH@hc|u{vHo]\B_c~H@m^}u{vHoWx?bOrH_Wx@bGu~Oxc|b@KWoXb}bKt

>  <Molecule Name>
BTM05398

>  <Molecule Name 2>
BTM05398

>  <InChI>
InChI=1S/C19H28N2O8/c1-3-21(4-2)9-10-28-19(27)11-5-7-12(8-6-11)20-17-15(24)13(22)14(23)16(29-17)18(25)26/h5-8,13-17,20,22-24H,3-4,9-10H2,1-2H3,(H,25,26)

>  <InChiKey>
ZFCLUQBGAONHBK-UHFFFAOYSA-N

>  <SMILES>
C(C=1C=CC(=CC1)NC2OC(C(O)C(O)C2O)C(O)=O)(=O)OCCN(CC)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H28N2O8

>  <Major_Isotope_Mass>
412.184566

>  <ALogP>
0.0897

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05398

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MFDFERRIHVXMIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)N)(=O)OCCN(CC)CC

>  <Precursor_InChI>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

>  <Precursor_InChIKey>
MFDFERRIHVXMIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1524

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 4.5 0.0 0
M  V30 2 C 5.1961 3.75 0.0 0
M  V30 3 O 5.1961 2.25 0.0 0
M  V30 4 C 3.8971 4.5 0.0 0
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 2.598 3.7499 0.0 0
M  V30 7 C 3.8971 5.9999 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 1.299 4.4999 0.0 0
M  V30 10 C 2.598 6.75 0.0 0
M  V30 11 N 2.598 -0.75 0.0 0 CHG=1
M  V30 12 C 1.299 5.9999 0.0 0
M  V30 13 C 3.8971 -1.5 0.0 0
M  V30 14 C 2.598 -2.25 0.0 0
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 N 0.0 6.7499 0.0 0
M  V30 17 O 5.1961 -0.75 0.0 0
M  V30 18 C 3.8971 -2.9999 0.0 0
M  V30 19 C 1.299 -3.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C 6.4951 -1.4999 0.0 0
M  V30 22 O 2.598 -3.7499 0.0 0
M  V30 23 C 5.1961 -3.75 0.0 0
M  V30 24 C 7.7942 -0.75 0.0 0
M  V30 25 C 6.4951 -2.9999 0.0 0
M  V30 26 O 5.1961 -5.25 0.0 0
M  V30 27 O 7.7942 0.7499 0.0 0
M  V30 28 O 9.0932 -1.4999 0.0 0
M  V30 29 O 7.7942 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 10 12
M  V30 30 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoPHDE^@`MYkv]TyEDhddmHeDlhYeEKSQmPPQUUUUSQ@@@ !BoXc|bC}~@Gy}uwvH?H`?_c}~@Gy}bOrHDITiWs}~@Gz}bGbt^OM|bC}~?H`@_kvHoXc|uwrH@h`

>  <Molecule Name>
BTM05399

>  <Molecule Name 2>
BTM05399

>  <InChI>
InChI=1S/C19H28N2O8/c1-3-21(4-2,9-10-28-19(27)11-5-7-12(20)8-6-11)17-15(24)13(22)14(23)16(29-17)18(25)26/h5-8,13-17,22-24H,3-4,9-10H2,1-2H3,(H2-,20,25,26,27)/p+1

>  <InChiKey>
KACQZWFILJJJQF-UHFFFAOYSA-O

>  <SMILES>
C(C=1C=CC(=CC1)N)(=O)OCC[N+](CC)(CC)C2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H29N2O8

>  <Major_Isotope_Mass>
413.192391

>  <ALogP>
-1.8204

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05399

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MFDFERRIHVXMIY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(C=1C=CC(=CC1)N)(=O)OCCN(CC)CC

>  <Precursor_InChI>
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3

>  <Precursor_InChIKey>
MFDFERRIHVXMIY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
236.1524

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2079 -5.2619 0.0 0
M  V30 2 C 6.5099 -4.5102 0.0 0
M  V30 3 C 7.8119 -5.2619 0.0 0
M  V30 4 C 6.5099 -3.0068 0.0 0 CFG=1
M  V30 5 C 9.1139 -4.5102 0.0 0
M  V30 6 C 7.8119 -2.2551 0.0 0 CFG=2
M  V30 7 C 5.2079 -2.2551 0.0 0 CFG=2
M  V30 8 C 9.1139 -3.0068 0.0 0 CFG=2
M  V30 9 C 10.4159 -5.2619 0.0 0 CFG=1
M  V30 10 C 7.8119 -0.7517 0.0 0
M  V30 11 C 8.9316 -1.4578 0.0 0
M  V30 12 C 5.2079 -0.7517 0.0 0 CFG=1
M  V30 13 C 3.9059 -3.0068 0.0 0
M  V30 14 C 5.2079 -3.7585 0.0 0
M  V30 15 C 10.4159 -2.2551 0.0 0
M  V30 16 C 9.4785 -1.5945 0.0 0
M  V30 17 C 11.7179 -4.5102 0.0 0 CFG=1
M  V30 18 C 10.4159 -6.7653 0.0 0
M  V30 19 C 6.5099 0.0 0.0 0
M  V30 20 C 3.9059 0.0 0.0 0
M  V30 21 C 2.6039 -2.2551 0.0 0
M  V30 22 C 11.7179 -3.0068 0.0 0
M  V30 23 C 13.0198 -5.2619 0.0 0
M  V30 24 C 13.0198 -3.7585 0.0 0
M  V30 25 C 11.7179 -7.517 0.0 0 CFG=2
M  V30 26 C 2.6039 -0.7517 0.0 0 CFG=2
M  V30 27 C 4.6576 1.3019 0.0 0
M  V30 28 C 3.1542 1.3019 0.0 0
M  V30 29 C 13.0198 -6.7653 0.0 0
M  V30 30 C 11.7179 -9.0204 0.0 0
M  V30 31 C 10.4159 -8.2687 0.0 0
M  V30 32 O 1.3019 0.0 0.0 0
M  V30 33 O 13.0198 -9.7721 0.0 0
M  V30 34 O 10.4159 -9.7721 0.0 0
M  V30 35 C 0.0 -0.7517 0.0 0
M  V30 36 O -1.3019 0.0 0.0 0
M  V30 37 C 0.0 -2.2551 0.0 0
M  V30 38 C -2.6039 -0.7517 0.0 0
M  V30 39 O 1.3019 -3.0068 0.0 0
M  V30 40 C -1.3019 -3.0068 0.0 0
M  V30 41 C -3.9059 0.0 0.0 0
M  V30 42 C -2.6039 -2.2551 0.0 0
M  V30 43 O -1.3019 -4.5102 0.0 0
M  V30 44 O -3.9059 1.5034 0.0 0
M  V30 45 O -5.2079 -0.7517 0.0 0
M  V30 46 O -3.9059 -3.0068 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 2 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 8 5
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 6 11 CFG=3
M  V30 11 1 12 7
M  V30 12 1 7 13
M  V30 13 1 7 14 CFG=3
M  V30 14 1 8 15
M  V30 15 1 8 16 CFG=1
M  V30 16 1 17 9
M  V30 17 1 9 18 CFG=1
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24 CFG=3
M  V30 24 1 25 18
M  V30 25 1 26 20
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 25 31 CFG=1
M  V30 31 1 26 32 CFG=3
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 6 8
M  V30 47 1 12 19 CFG=3
M  V30 48 1 17 22
M  V30 49 1 21 26
M  V30 50 1 25 29
M  V30 51 1 40 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 6 7 8 9 12 17 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg\pE@@@O`X\VU]S[\bbTTTTbbbrvbtatUfLRbfTUGFbPUQTpqwLkSUUUUUUUUTuUUSUUTfDhSBxPdt`TFTr@@ !BUsvW@oy_esuWwRb}?e|W?Oy_Usw~Wt`BodAWw\`Best~PDb}rGwHoZ^rU?qWoY_|R@KtnwN{_d@s^KPDrKvJTI}IR@J~@L`}R@I~Wxc|_dCHOT`}UpIH@d`B

>  <Molecule Name>
BTM05400

>  <Molecule Name 2>
BTM05400

>  <InChI>
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1

>  <InChiKey>
HLDYLAJAWSKPFZ-TYBNYSPSSA-N

>  <SMILES>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)OC5OC(C(O)=O)C(C(C5O)O)O)C)C)(CC[C@@]6([C@H]2C[C@](C(=O)O)(C)CC6)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H54O10

>  <Major_Isotope_Mass>
646.371698

>  <ALogP>
0.0384

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05400

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_SMILE>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)O)(C)CC5)C)C

>  <Precursor_InChI>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

>  <Precursor_InChIKey>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_Major_Isotope_Mass>
470.3396

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.1258 -4.5161 0.0 0
M  V30 2 C 7.8221 -5.2688 0.0 0
M  V30 3 C 6.5184 -4.5161 0.0 0
M  V30 4 C 7.8221 -6.7741 0.0 0 CFG=1
M  V30 5 C 5.2147 -5.2688 0.0 0
M  V30 6 C 6.5184 -7.5268 0.0 0 CFG=2
M  V30 7 C 9.1258 -7.5268 0.0 0 CFG=2
M  V30 8 C 5.2147 -6.7741 0.0 0 CFG=2
M  V30 9 C 3.911 -4.5161 0.0 0 CFG=1
M  V30 10 C 6.5184 -9.0322 0.0 0
M  V30 11 C 5.2147 -8.4677 0.0 0
M  V30 12 C 9.1258 -9.0322 0.0 0 CFG=1
M  V30 13 C 10.4295 -6.7741 0.0 0
M  V30 14 C 9.1258 -6.0214 0.0 0
M  V30 15 C 3.911 -7.5268 0.0 0
M  V30 16 C 5.2147 -7.9032 0.0 0
M  V30 17 C 2.6073 -5.2688 0.0 0 CFG=1
M  V30 18 C 3.911 -3.0107 0.0 0
M  V30 19 C 7.8221 -9.7849 0.0 0
M  V30 20 C 10.4295 -9.7849 0.0 0
M  V30 21 C 11.7332 -7.5268 0.0 0
M  V30 22 C 2.6073 -6.7741 0.0 0
M  V30 23 C 1.3036 -4.5161 0.0 0
M  V30 24 C 1.3036 -6.0214 0.0 0
M  V30 25 C 2.6073 -2.258 0.0 0 CFG=2
M  V30 26 C 11.7332 -9.0322 0.0 0 CFG=2
M  V30 27 C 9.6768 -11.0885 0.0 0
M  V30 28 C 11.1822 -11.0885 0.0 0
M  V30 29 C 1.3036 -3.0107 0.0 0
M  V30 30 C 2.6073 -0.7526 0.0 0
M  V30 31 C 3.911 -1.5053 0.0 0
M  V30 32 O 13.0369 -9.7849 0.0 0
M  V30 33 O 3.911 0.0 0.0 0
M  V30 34 O 1.3036 0.0 0.0 0
M  V30 35 C 0.0 -0.7526 0.0 0
M  V30 36 O 0.0 -2.258 0.0 0
M  V30 37 C -1.3036 0.0 0.0 0
M  V30 38 C -1.3036 -3.0107 0.0 0
M  V30 39 O -1.3036 1.5053 0.0 0
M  V30 40 C -2.6073 -0.7526 0.0 0
M  V30 41 C -1.3036 -4.5161 0.0 0
M  V30 42 C -2.6073 -2.258 0.0 0
M  V30 43 O -3.911 0.0 0.0 0
M  V30 44 O 0.0 -5.2688 0.0 0
M  V30 45 O -2.6073 -5.2688 0.0 0
M  V30 46 O -3.911 -3.0107 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 2 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 8 5
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 6 11 CFG=3
M  V30 11 1 12 7
M  V30 12 1 7 13
M  V30 13 1 7 14 CFG=3
M  V30 14 1 8 15
M  V30 15 1 8 16 CFG=1
M  V30 16 1 17 9
M  V30 17 1 9 18 CFG=1
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24 CFG=3
M  V30 24 1 25 18
M  V30 25 1 26 20
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 25 31 CFG=1
M  V30 31 1 26 32 CFG=3
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 6 8
M  V30 47 1 12 19 CFG=3
M  V30 48 1 17 22
M  V30 49 1 21 26
M  V30 50 1 25 29
M  V30 51 1 40 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 6 7 8 9 12 17 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg\pE@@@O`X\VU]S[\bbTTTTbbbrvbtatUeTRbfTUGFbPUQTpqwLkSUUUUUUUUTuUUSUUTfDhSBxPdt`TFTr@@ !Bu{uW@o{_U{wWO\b}?m~W?Ox?u{w~wxc|o`CWOXc|U{t~`Hb}RGuHoV^ruwsW_U]|b@It~?M{_`BsNCSxbGvJDE}Ils`?RXjPl{a@UoOXWtfJdHhPuR~snGNx

>  <Molecule Name>
BTM05401

>  <Molecule Name 2>
BTM05401

>  <InChI>
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)38)20(37)16-18-19-17-33(4,13-12-32(19,3)14-15-35(18,36)6)30(44)46-29-25(41)23(39)24(40)26(45-29)28(42)43/h16,19,21-27,29,38-41H,8-15,17H2,1-7H3,(H,42,43)/t19-,21-,22-,23?,24?,25?,26?,27+,29?,32+,33-,34-,35+,36+/m0/s1

>  <InChiKey>
PCQOITPWNKCXLU-TYBNYSPSSA-N

>  <SMILES>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)OC6OC(C(O)C(O)C6O)C(O)=O)(C)CC5)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H54O10

>  <Major_Isotope_Mass>
646.371698

>  <ALogP>
-0.1191

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05401

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_SMILE>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)O)(C)CC5)C)C

>  <Precursor_InChI>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

>  <Precursor_InChIKey>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_Major_Isotope_Mass>
470.3396

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.6 -0.7505 0.0 0
M  V30 2 O 1.8494 -2.0505 0.0 0
M  V30 3 O 3.3505 0.5494 0.0 0
M  V30 4 O 1.3 0.0 0.0 0
M  V30 5 O 3.9 -1.5011 0.0 0
M  V30 6 C 0.0 -0.7505 0.0 0 CFG=2
M  V30 7 C -1.3 0.0 0.0 0
M  V30 8 C 0.0 -2.2516 0.0 0
M  V30 9 C -2.6 -0.7505 0.0 0 CFG=1
M  V30 10 C -0.5494 1.2999 0.0 0
M  V30 11 C -2.0505 1.2999 0.0 0
M  V30 12 C -1.3 -3.0022 0.0 0
M  V30 13 C -2.6 -2.2516 0.0 0 CFG=2
M  V30 14 C -3.9 0.0 0.0 0
M  V30 15 C -3.9 -3.0022 0.0 0 CFG=1
M  V30 16 C -2.6 -3.7528 0.0 0
M  V30 17 C -5.2 -0.7505 0.0 0
M  V30 18 C -3.9 -4.5033 0.0 0
M  V30 19 C -5.2 -2.2516 0.0 0 CFG=1
M  V30 20 O -2.6 -5.2539 0.0 0
M  V30 21 C -5.2 -5.2539 0.0 0
M  V30 22 C -6.5 -3.0022 0.0 0 CFG=1
M  V30 23 C -6.3058 -1.4544 0.0 0
M  V30 24 C -6.5 -4.5033 0.0 0
M  V30 25 C -7.8 -2.2516 0.0 0
M  V30 26 C -6.8724 -1.4545 0.0 0
M  V30 27 C -7.8 -5.2539 0.0 0 CFG=1
M  V30 28 C -9.1 -3.0022 0.0 0
M  V30 29 C -9.1 -4.5033 0.0 0 CFG=1
M  V30 30 C -7.8 -6.755 0.0 0
M  V30 31 C -10.4 -5.2539 0.0 0
M  V30 32 C -10.4 -3.7528 0.0 0
M  V30 33 C -9.1 -7.5056 0.0 0 CFG=2
M  V30 34 C -10.4 -6.755 0.0 0
M  V30 35 C -9.1 -9.0067 0.0 0
M  V30 36 C -10.4 -8.2561 0.0 0
M  V30 37 O -7.8 -9.7573 0.0 0
M  V30 38 O -10.4 -9.7573 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 9 14 CFG=1
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=1
M  V30 16 1 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 19 15
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 22 19
M  V30 22 1 19 23 CFG=1
M  V30 23 2 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26 CFG=3
M  V30 26 1 27 24
M  V30 27 1 25 28
M  V30 28 1 29 27
M  V30 29 1 27 30 CFG=3
M  V30 30 1 29 31
M  V30 31 1 29 32 CFG=1
M  V30 32 1 33 30
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 33 36 CFG=3
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 12 13
M  V30 39 1 17 19
M  V30 40 1 22 24
M  V30 41 1 28 29
M  V30 42 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 9 13 15 19 22 27 29 33)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efUPNH@HDLBLbZP@cIIChiDiXeCELieiheiihXDeUul\CBmUUUUTuMUUUSUUIPaHXgHeJhmChB`@ !B\{bt^M^}bGwW?M^}ohAW?GS{|wmW@kz@e{vW?Kx@u?r~`M\}b@IW@i\Bu{uWo]\}bOrW?F^rU{t~`M]|uwuW_Gx@ls`t~HhPWtd

>  <Molecule Name>
BTM05402

>  <Molecule Name 2>
BTM05402

>  <InChI>
InChI=1S/C30H46O7S/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)37-38(34,35)36)20(31)16-18-19-17-27(4,24(32)33)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23H,8-15,17H2,1-7H3,(H,32,33)(H,34,35,36)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

>  <InChiKey>
IKLVARHEXXESBF-YKLVYJNSSA-N

>  <SMILES>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)OS(O)(=O)=O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)O)(C)CC5)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H46O7S

>  <Major_Isotope_Mass>
550.296425

>  <ALogP>
1.6343

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05402

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_SMILE>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)O)(C)CC5)C)C

>  <Precursor_InChI>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

>  <Precursor_InChIKey>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_Major_Isotope_Mass>
470.3396

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.7324 -4.5158 0.0 0
M  V30 2 C 10.4288 -5.2684 0.0 0
M  V30 3 C 9.1252 -4.5158 0.0 0
M  V30 4 C 10.4288 -6.7737 0.0 0 CFG=1
M  V30 5 C 7.8216 -5.2684 0.0 0
M  V30 6 C 9.1252 -7.5263 0.0 0 CFG=2
M  V30 7 C 11.7324 -7.5263 0.0 0 CFG=2
M  V30 8 C 7.8216 -6.7737 0.0 0 CFG=2
M  V30 9 C 6.518 -4.5158 0.0 0 CFG=1
M  V30 10 C 9.1252 -9.0316 0.0 0
M  V30 11 C 7.9899 -8.3631 0.0 0
M  V30 12 C 11.7324 -9.0316 0.0 0 CFG=1
M  V30 13 C 13.036 -6.7737 0.0 0
M  V30 14 C 11.7324 -6.021 0.0 0
M  V30 15 C 6.518 -7.5263 0.0 0
M  V30 16 C 7.485 -8.1107 0.0 0
M  V30 17 C 5.2144 -5.2684 0.0 0 CFG=1
M  V30 18 C 6.518 -3.0105 0.0 0
M  V30 19 C 10.4288 -9.7842 0.0 0
M  V30 20 C 13.036 -9.7842 0.0 0
M  V30 21 C 14.3396 -7.5263 0.0 0
M  V30 22 C 5.2144 -6.7737 0.0 0
M  V30 23 C 3.9108 -4.5158 0.0 0
M  V30 24 C 3.9108 -6.021 0.0 0
M  V30 25 C 5.2144 -2.2579 0.0 0 CFG=2
M  V30 26 C 14.3396 -9.0316 0.0 0 CFG=2
M  V30 27 C 12.2834 -11.0878 0.0 0
M  V30 28 C 13.7887 -11.0878 0.0 0
M  V30 29 C 3.9108 -3.0105 0.0 0
M  V30 30 C 5.2144 -0.7526 0.0 0
M  V30 31 C 6.518 -1.5052 0.0 0
M  V30 32 O 15.6432 -9.7842 0.0 0
M  V30 33 O 6.518 0.0 0.0 0
M  V30 34 N 3.9108 0.0 0.0 0
M  V30 35 C 2.6072 -0.7526 0.0 0
M  V30 36 C 1.3036 0.0 0.0 0
M  V30 37 O 1.3036 1.5052 0.0 0
M  V30 38 O 0.0 -0.7526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 2 3 5
M  V30 5 1 6 4
M  V30 6 1 7 4
M  V30 7 1 8 5
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 6 11 CFG=3
M  V30 11 1 12 7
M  V30 12 1 7 13
M  V30 13 1 7 14 CFG=3
M  V30 14 1 8 15
M  V30 15 1 8 16 CFG=1
M  V30 16 1 17 9
M  V30 17 1 9 18 CFG=1
M  V30 18 1 10 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 1 15 22
M  V30 22 1 17 23
M  V30 23 1 17 24 CFG=3
M  V30 24 1 25 18
M  V30 25 1 26 20
M  V30 26 1 20 27
M  V30 27 1 20 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 25 31 CFG=1
M  V30 31 1 26 32 CFG=3
M  V30 32 2 30 33
M  V30 33 1 30 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 8
M  V30 39 1 12 19 CFG=3
M  V30 40 1 17 22
M  V30 41 1 21 26
M  V30 42 1 25 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 4 6 7 8 9 12 17 25 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efUXJ@@HPO`RZ\bbTTTTbbbrvbtatUeReGFbPUQTpqsSUUUUUUUUTuMUTfDhSBxPdt`TFTr@@ !Bu{uW@o{_U{wWO\a}?m~W?Ox?u{w~wx`Bo`CWOXc|U{t~`Hb}RGuH_V^ruwsW_U]|bOqt~?M{_`BsNCSxbGvJDE}Ilsa_R]Tols`

>  <Molecule Name>
BTM05403

>  <Molecule Name 2>
BTM05403

>  <InChI>
InChI=1S/C32H49NO5/c1-27(2)22-8-11-32(7)25(30(22,5)10-9-23(27)35)21(34)16-19-20-17-29(4,26(38)33-18-24(36)37)13-12-28(20,3)14-15-31(19,32)6/h16,20,22-23,25,35H,8-15,17-18H2,1-7H3,(H,33,38)(H,36,37)/t20-,22-,23-,25+,28+,29-,30-,31+,32+/m0/s1

>  <InChiKey>
IFEDXNDPLLRFDW-MXGNSNOLSA-N

>  <SMILES>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)NCC(O)=O)(C)CC5)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H49NO5

>  <Major_Isotope_Mass>
527.361074

>  <ALogP>
0.8465

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05403

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_SMILE>
C=12[C@]([C@@]3(CC[C@@H]4[C@@]([C@H]3C(C1)=O)(CC[C@@H](C4(C)C)O)C)C)(CC[C@@]5([C@H]2C[C@](C(=O)O)(C)CC5)C)C

>  <Precursor_InChI>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

>  <Precursor_InChIKey>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

>  <Precursor_Major_Isotope_Mass>
470.3396

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 O 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 O -0.866 0.0 0.0 0
M  V30 8 C 0.0 -1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 O 0.866 -2.0 0.0 0
M  V30 11 C -0.866 -1.9999 0.0 0
M  V30 12 C -2.598 0.0 0.0 0
M  V30 13 C -1.732 -1.4999 0.0 0
M  V30 14 O -0.866 -2.9999 0.0 0
M  V30 15 O -2.598 1.0 0.0 0
M  V30 16 O -3.4641 -0.4999 0.0 0
M  V30 17 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhqPH@DX@QdkN|EIeyYmeQfjjjij@@ !BupKW_Wx@_c~H?Ha}_`BH@m_|bOrH_Wx@_`A~Oxc|bOp

>  <Molecule Name>
BTM05404

>  <Molecule Name 2>
BTM05404

>  <InChI>
InChI=1S/C7H12N2O8/c10-1-2(11)4(6(13)14)17-5(3(1)12)8-7(15)9-16/h1-5,10-12,16H,(H,13,14)(H2,8,9,15)

>  <InChiKey>
IMONLNRXNCVEOM-UHFFFAOYSA-N

>  <SMILES>
C(NC1C(C(O)C(C(O1)C(O)=O)O)O)(=O)NO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C7H12N2O8

>  <Major_Isotope_Mass>
252.059365

>  <ALogP>
-3.0389

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05404

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSNHCAURESNICA-UHFFFAOYSA-N

>  <Precursor_SMILE>
C(N)(=O)NO

>  <Precursor_InChI>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

>  <Precursor_InChIKey>
VSNHCAURESNICA-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
76.02727

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 N 2.598 0.0 0.0 0 CHG=1
M  V30 10 C 2.598 -1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 C 3.4641 -1.4999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 3.4641 1.5 0.0 0
M  V30 17 C 1.732 -2.5 0.0 0
M  V30 18 O 4.3301 -0.9999 0.0 0
M  V30 19 C 3.4641 -2.5 0.0 0
M  V30 20 Cl 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -3.0 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 O 4.3301 -3.0 0.0 0
M  V30 24 O 0.0 -2.5 0.0 0
M  V30 25 O 0.866 -4.0 0.0 0
M  V30 26 O 2.598 -4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 8
M  V30 27 1 19 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`qDAFbwhy`qLq@irJJIHrJIIQZ[QLxflAAUUUUTtP@@ !BWrgs^IToWrgJDE|ieR?s^H`BupKs^wx@bKwWoU|VbOq~Oxc|upI~@Hb}bKwW@h`Bb@H

>  <Molecule Name>
BTM05405

>  <Molecule Name 2>
BTM05405

>  <InChI>
InChI=1S/C17H23BrClNO6/c1-2-20(8-7-19,9-10-5-3-4-6-11(10)18)16-14(23)12(21)13(22)15(26-16)17(24)25/h3-6,12-16,21-23H,2,7-9H2,1H3/p+1

>  <InChiKey>
GGBRRZVTUZNBQT-UHFFFAOYSA-O

>  <SMILES>
BrC=1C(C[N+](CCCl)(CC)C2OC(C(O)=O)C(C(C2O)O)O)=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H24BrClNO6

>  <Major_Isotope_Mass>
452.047552

>  <ALogP>
0.287

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05405

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDJLVPMBBFRBLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(CN(CCCl)CC)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3

>  <Precursor_InChIKey>
SDJLVPMBBFRBLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
275.0076

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 19.4855 1.5 0.0 0
M  V30 2 C 19.4855 0.0 0.0 0
M  V30 3 C 18.1865 -0.75 0.0 0
M  V30 4 C 20.7846 -0.7499 0.0 0
M  V30 5 C 18.1865 -2.25 0.0 0
M  V30 6 C 16.8874 0.0 0.0 0
M  V30 7 C 20.7846 -2.2499 0.0 0
M  V30 8 C 19.4855 -2.9999 0.0 0
M  V30 9 N 15.5884 -0.75 0.0 0
M  V30 10 C 14.2894 0.0 0.0 0
M  V30 11 C 15.5884 -2.2499 0.0 0
M  V30 12 C 12.9903 -0.75 0.0 0
M  V30 13 C 16.8874 -3.0 0.0 0
M  V30 14 S 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 7.7942 2.25 0.0 0
M  V30 21 N 10.3923 2.25 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 10.3923 3.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 11.6913 4.5 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 N 2.598 -2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXRFD@A@bkljmco`PLRpHrJJIHqIYJIQSYIQRqcb@`jjjifjfi`@@ !B_c?W_Xb}_c?W?Gx?bKwWo]\B_c?WoXb}upKWo]\Bu{u~@M\Bb@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM05406

>  <Molecule Name 2>
BTM05406

>  <InChI>
InChI=1S/C21H31BrN4O6S/c1-2-26(12-14-5-3-4-6-15(14)22)9-10-33-13-17(20(30)24-11-19(28)29)25-18(27)8-7-16(23)21(31)32/h3-6,16-17H,2,7-13,23H2,1H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)

>  <InChiKey>
RNQBUTXOKKRRHL-UHFFFAOYSA-N

>  <SMILES>
BrC=1C(CN(CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CC)=CC=CC1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H31BrN4O6S

>  <Major_Isotope_Mass>
546.114768

>  <ALogP>
0.2846

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05406

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SDJLVPMBBFRBLL-UHFFFAOYSA-N

>  <Precursor_SMILE>
BrC=1C(CN(CCCl)CC)=CC=CC1

>  <Precursor_InChI>
InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3

>  <Precursor_InChIKey>
SDJLVPMBBFRBLL-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
275.0076

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 3.8005 1.0826 0.0 0 CHG=1
M  V30 2 S 4.2072 0.1691 0.0 0 CHG=-1
M  V30 3 O 2.8059 0.9781 0.0 0 VAL=3
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0 CFG=1
M  V30 6 O 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=1
M  V30 8 C 2.598 -2.0 0.0 0 CFG=1
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.4999 0.0 0 CFG=1
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 O 0.866 -1.9999 0.0 0
M  V30 14 O 1.732 -3.4999 0.0 0
M  V30 15 O 0.0 -1.4999 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C -0.866 -2.0 0.0 0
M  V30 18 O -0.866 0.9999 0.0 0
M  V30 19 C -1.732 -0.5 0.0 0
M  V30 20 C -0.866 -3.0 0.0 0
M  V30 21 C -1.732 -1.5 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 O 0.0 -3.5 0.0 0
M  V30 24 O -1.732 -3.5 0.0 0
M  V30 25 O -2.598 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=3
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 4 5
M  V30 26 1 8 10
M  V30 27 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AiBDTDZshu[tXOJ@PBX]dbRRTRRTJbfTVB\ddmUUUUUUSUQBQdyIP@ !BKI`lqvBeXNjH@ha}bGu~Ox`BbOrH_Xa}_`Cp?G{_bKwW__A}bOq~w{x?_`BHoXb}

>  <Molecule Name>
BTM05407

>  <Molecule Name 2>
BTM05407

>  <InChI>
InChI=1S/C12H20O11S.Au/c13-1-2-3(14)8(7(18)12(24)21-2)22-11-6(17)4(15)5(16)9(23-11)10(19)20;/h2-9,11-18,24H,1H2,(H,19,20);/t2-,3-,4?,5?,6?,7-,8+,9?,11?,12?;/m1./s1

>  <InChiKey>
YEEPGVPTGZIRQK-VECDOFSZSA-N

>  <SMILES>
O([C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20AuO11S

>  <Major_Isotope_Mass>
569.039201

>  <ALogP>
-3.2375

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05407

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 4.6665 2.5826 0.0 0 CHG=1
M  V30 2 S 3.672 2.4781 0.0 0 CHG=-1
M  V30 3 O 5.0732 1.6691 0.0 0 VAL=3
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0 CFG=1
M  V30 6 O 2.598 1.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 0.0 0.0 0 CFG=1
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 3.4641 -1.4999 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 O -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 O 0.866 -2.0 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -2.598 0.0 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 O -0.866 -2.9999 0.0 0
M  V30 23 O -2.598 1.0 0.0 0
M  V30 24 O -3.4641 -0.4999 0.0 0
M  V30 25 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 4 5
M  V30 26 1 8 10
M  V30 27 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AiBDTEhshu[tXOJ@PBX\eJjsnrs[NB\ddmUUUUUUSUQBQdyIP@ !BkEblQ~@exAiH@db}RKu~Wtc|R@IHoWy@R@I~@L`}rOr~Wxc|_dCHOT`}UpKH?L`B

>  <Molecule Name>
BTM05408

>  <Molecule Name 2>
BTM05408

>  <InChI>
InChI=1S/C12H20O11S.Au/c13-3-2(22-12(24)8(18)4(3)14)1-21-11-7(17)5(15)6(16)9(23-11)10(19)20;/h2-9,11-18,24H,1H2,(H,19,20);/t2-,3-,4+,5?,6?,7?,8-,9?,11?,12?;/m1./s1

>  <InChiKey>
UUBUHWVRSZLLME-XHBRAFRKSA-N

>  <SMILES>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)COC3OC(C(O)=O)C(C(C3O)O)O)[SH-][Au+][OH]2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20AuO11S

>  <Major_Isotope_Mass>
569.039201

>  <ALogP>
-3.2375

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05408

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 5.0029 -0.9999 0.0 0 CHG=1
M  V30 2 S 4.4151 -0.1909 0.0 0 CHG=-1
M  V30 3 O 4.4151 -1.809 0.0 0 VAL=3
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0 CFG=1
M  V30 6 O 2.598 0.0 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=1
M  V30 9 O 2.598 -3.0 0.0 0
M  V30 10 C 1.732 -1.4999 0.0 0 CFG=1
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 -1.9999 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.866 -2.9999 0.0 0
M  V30 15 O 1.732 -3.4999 0.0 0
M  V30 16 C 0.0 -3.4999 0.0 0
M  V30 17 C 1.732 -4.5 0.0 0
M  V30 18 O -0.866 -2.9999 0.0 0
M  V30 19 C 0.0 -4.4999 0.0 0
M  V30 20 C 2.598 -5.0 0.0 0
M  V30 21 C 0.866 -4.9999 0.0 0
M  V30 22 O -0.866 -4.9999 0.0 0
M  V30 23 O 3.4641 -4.5 0.0 0
M  V30 24 O 2.598 -6.0 0.0 0
M  V30 25 O 0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 2 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 4 5
M  V30 26 1 8 10
M  V30 27 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{AiBDTEhshu[tXOJ@PBX\eJjskrs[NB\ddmUUUUUUSUQBQdyIP@ !BkEblQ~@exAiH@db}RKu~Wt`BR@IHoWy@R@I~@L`}r@I~Wxc|_dCHOT`}UpKH@lc|

>  <Molecule Name>
BTM05409

>  <Molecule Name 2>
BTM05409

>  <InChI>
InChI=1S/C12H20O11S.Au/c13-1-2-8(5(16)7(18)12(24)21-2)22-11-6(17)3(14)4(15)9(23-11)10(19)20;/h2-9,11-18,24H,1H2,(H,19,20);/t2-,3?,4?,5-,6?,7-,8-,9?,11?,12?;/m1./s1

>  <InChiKey>
POIKXJXNHSHTCH-HGIDGTJDSA-N

>  <SMILES>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1OC3OC(C(O)=O)C(C(C3O)O)O)CO)[SH-][Au+][OH]2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20AuO11S

>  <Major_Isotope_Mass>
569.039201

>  <ALogP>
-3.2375

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05409

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 4.6665 2.5826 0.0 0 CHG=1
M  V30 2 S 3.672 2.4781 0.0 0 CHG=-1
M  V30 3 O 5.0732 1.6691 0.0 0 VAL=3
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0 CFG=1
M  V30 6 O 2.598 1.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0 CFG=1
M  V30 8 C 2.598 0.0 0.0 0 CFG=1
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 3.4641 -1.4999 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 S 0.0 -0.5 0.0 0
M  V30 15 O -0.4999 0.366 0.0 0
M  V30 16 O 0.4999 -1.366 0.0 0
M  V30 17 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 4 5
M  V30 18 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@KBDTEhsoAAyPBKA@IarTjkN{VB\eUUUUKTPdYNRT@@ !BKI`lqvBeXNjH@ha}bGu~Ox`BbOrH_Wx@bOq@Elho_`@

>  <Molecule Name>
BTM05410

>  <Molecule Name 2>
BTM05410

>  <InChI>
InChI=1S/C6H12O8S2.Au/c7-3-2(1-13-16(10,11)12)14-6(15)5(9)4(3)8;/h2-9,15H,1H2,(H,10,11,12);/t2-,3-,4+,5-,6?;/m1./s1

>  <InChiKey>
QUJFOZKIYGKQPE-BMZZJELJSA-N

>  <SMILES>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)COS(O)(=O)=O)[SH-][Au+][OH]2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12AuO8S2

>  <Major_Isotope_Mass>
472.963928

>  <ALogP>
-1.6416

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05410

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 1.3956 -3.0826 0.0 0 CHG=1
M  V30 2 S 2.3901 -2.9781 0.0 0 CHG=-1
M  V30 3 O 0.9889 -2.1691 0.0 0 VAL=3
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0 CFG=1
M  V30 6 O 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=1
M  V30 8 C 3.4641 -0.4999 0.0 0 CFG=1
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 S 0.0 -0.5 0.0 0
M  V30 13 O 2.598 0.9999 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 O -0.4999 0.366 0.0 0
M  V30 16 O 0.4999 -1.366 0.0 0
M  V30 17 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 4 5
M  V30 18 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@KBDTDZsoAAyPBMA@IarTjkJkVB\eUUUUKTPdYNRT@@ !BKI`lqvBeXNjH@ha}bGu~Ox`BbOrH_Xa}_`CJDD@i_c|

>  <Molecule Name>
BTM05411

>  <Molecule Name 2>
BTM05411

>  <InChI>
InChI=1S/C6H12O8S2.Au/c7-1-2-3(8)5(14-16(10,11)12)4(9)6(15)13-2;/h2-9,15H,1H2,(H,10,11,12);/t2-,3-,4-,5+,6?;/m1./s1

>  <InChiKey>
ILLQTBRCWWYLCU-XCAZVCSQSA-N

>  <SMILES>
O([C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12AuO8S2

>  <Major_Isotope_Mass>
472.963928

>  <ALogP>
-1.6416

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05411

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 5.0029 -0.9999 0.0 0 CHG=1
M  V30 2 S 4.4151 -0.1909 0.0 0 CHG=-1
M  V30 3 O 4.4151 -1.809 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 S 4.7241 -2.76 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0 CFG=1
M  V30 7 O 2.598 0.0 0.0 0
M  V30 8 O 3.7731 -3.069 0.0 0
M  V30 9 O 5.6752 -2.451 0.0 0
M  V30 10 O 5.0331 -3.7111 0.0 0
M  V30 11 C 2.598 -2.0 0.0 0 CFG=1
M  V30 12 C 1.732 -0.5 0.0 0 CFG=1
M  V30 13 O 2.598 -3.0 0.0 0
M  V30 14 C 1.732 -1.4999 0.0 0 CFG=1
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 0.866 -1.9999 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=3
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 11 6
M  V30 11 1 12 7
M  V30 12 1 11 13 CFG=1
M  V30 13 1 14 11
M  V30 14 1 12 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 4 6
M  V30 18 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@KBDLxJQoAAyPBBA@IavRIQJQJqYXijuURuUUQJQTuKP@ !BKI`lqvBeiV}`zhc|`@e^Oy|YbGvH_Wx?b@JH?Ha}_`@

>  <Molecule Name>
BTM05412

>  <Molecule Name 2>
BTM05412

>  <InChI>
InChI=1S/C6H12O8S2.Au/c7-1-2-3(8)4(9)5(6(15)13-2)14-16(10,11)12;/h2-9,15H,1H2,(H,10,11,12);/t2-,3-,4+,5-,6?;/m1./s1

>  <InChiKey>
AITCTAJKHSOZBP-BMZZJELJSA-N

>  <SMILES>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+]O2S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12AuO8S2

>  <Major_Isotope_Mass>
472.963928

>  <ALogP>
-2.1343

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05412

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Au 5.0029 -0.9999 0.0 0 CHG=1
M  V30 2 S 4.4151 -0.1909 0.0 0 CHG=-1
M  V30 3 O 4.4151 -1.809 0.0 0 VAL=3
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0 CFG=1
M  V30 6 O 2.598 0.0 0.0 0
M  V30 7 C 2.598 -2.0 0.0 0 CFG=1
M  V30 8 C 1.732 -0.5 0.0 0 CFG=1
M  V30 9 O 2.598 -3.0 0.0 0
M  V30 10 C 1.732 -1.4999 0.0 0 CFG=1
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 -1.9999 0.0 0
M  V30 13 O 0.866 0.9999 0.0 0
M  V30 14 S 0.866 -2.9999 0.0 0
M  V30 15 O -0.1339 -2.9999 0.0 0
M  V30 16 O 1.866 -3.0 0.0 0
M  V30 17 O 0.866 -3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 4 5
M  V30 18 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 5 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fhi@KBDTEhsoAAyPBKA@IarTjkNoVB\eUUUUKTPdYNRT@@ !BKI`lqvBeXNjH@ha}bGu~Oxc|bOrH_Wx@b@Ks^KQxbGt

>  <Molecule Name>
BTM05413

>  <Molecule Name 2>
BTM05413

>  <InChI>
InChI=1S/C6H12O8S2.Au/c7-1-2-5(14-16(10,11)12)3(8)4(9)6(15)13-2;/h2-9,15H,1H2,(H,10,11,12);/t2-,3-,4-,5-,6?;/m1./s1

>  <InChiKey>
XCFIEPSIMAVKER-NSEZLWDYSA-N

>  <SMILES>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1OS(O)(=O)=O)CO)[SH-][Au+][OH]2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12AuO8S2

>  <Major_Isotope_Mass>
472.963928

>  <ALogP>
-1.6416

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05413

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_SMILE>
O[C@@H]1[C@@H]2C(O[C@@H]([C@H]1O)CO)[SH-][Au+][OH]2

>  <Precursor_InChI>
InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/t2-,3-,4+,5-,6?;/m1./s1

>  <Precursor_InChIKey>
RZFZJRIQKXLYCP-BMZZJELJSA-N

>  <Precursor_Major_Isotope_Mass>
393.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -3.5 0.0 0
M  V30 2 C 0.866 -3.0 0.0 0
M  V30 3 C 0.866 -2.0 0.0 0
M  V30 4 N 0.0 -1.5 0.0 0
M  V30 5 P 0.0 -0.5 0.0 0
M  V30 6 C -0.866 -1.9999 0.0 0
M  V30 7 O 0.866 -1.0 0.0 0
M  V30 8 O -0.866 0.0 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 S 3.4641 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 N 6.0621 0.0 0.0 0
M  V30 18 C 5.1961 -1.5 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 O 6.0621 -2.0 0.0 0
M  V30 21 N 4.3301 -2.0 0.0 0
M  V30 22 O 6.9282 -1.4999 0.0 0
M  V30 23 C 7.7942 0.0 0.0 0
M  V30 24 C 4.3301 -3.0 0.0 0
M  V30 25 C 8.6602 -0.5 0.0 0
M  V30 26 C 3.4641 -3.5 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 2.598 -3.0 0.0 0
M  V30 29 O 3.4641 -4.5 0.0 0
M  V30 30 N 9.5262 1.0 0.0 0
M  V30 31 C 10.3923 -0.5 0.0 0
M  V30 32 O 11.2583 0.0 0.0 0
M  V30 33 O 10.3923 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZAL@LA@bkfNLjmco`PH`cplBLbRbdVQRRbTTvRTTldTjijjjjYjijZ@@@ !B|Ku~_{]}_g~w_Liomwt@Ek]}mwsTAp@Vu@\@EmPG@AZU[}PGOrgTAyUo@AZU[}PGu@\@E`@VeV?JXMPGeV|@E`

>  <Molecule Name>
BTM05414

>  <Molecule Name 2>
BTM05414

>  <InChI>
InChI=1S/C17H31ClN5O8PS/c18-4-7-23-6-1-8-31-32(23,30)21-5-9-33-11-13(16(27)20-10-15(25)26)22-14(24)3-2-12(19)17(28)29/h12-13H,1-11,19H2,(H,20,27)(H,21,30)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
AELSJLAAJPSWQZ-UHFFFAOYSA-N

>  <SMILES>
C(CNP1(=O)OCCCN1CCCl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31ClN5O8PS

>  <Major_Isotope_Mass>
531.131948

>  <ALogP>
-3.3263

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05414

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOMGKSMUEGBAAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCNP1(=O)OCCCN1CCCl

>  <Precursor_InChI>
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

>  <Precursor_InChIKey>
HOMGKSMUEGBAAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.0248

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -2.2499 0.0 0
M  V30 2 C 11.6913 -2.9999 0.0 0
M  V30 3 C 12.9903 -2.2499 0.0 0
M  V30 4 N 14.2894 -2.9999 0.0 0
M  V30 5 P 15.5884 -2.2499 0.0 0
M  V30 6 O 15.5884 -3.7499 0.0 0
M  V30 7 O 16.8874 -3.0 0.0 0
M  V30 8 N 15.5884 -0.75 0.0 0
M  V30 9 C 18.1865 -2.25 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 14.2894 0.0 0.0 0
M  V30 12 C 18.1865 -0.75 0.0 0
M  V30 13 C 12.9903 -0.75 0.0 0
M  V30 14 S 11.6913 0.0 0.0 0
M  V30 15 C 10.3923 -0.75 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 N 7.7942 -0.75 0.0 0
M  V30 18 C 9.0932 1.5 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 7.7942 2.25 0.0 0
M  V30 21 N 10.3923 2.25 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 10.3923 3.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 11.6913 4.5 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 12.9903 3.75 0.0 0
M  V30 29 O 11.6913 6.0 0.0 0
M  V30 30 N 2.598 -2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehXZAL@LN@bkjFLjmco`PH`cplBLbRTfTVrRbTTvRTTldtjfjjjjYjijZ@@@ !BeR~t^yTomGnt^Ha}u{u~Owx?upKWo]^}u?sWo]\Bu{u~@M_|b@KW@gx@u{u~@M\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM05415

>  <Molecule Name 2>
BTM05415

>  <InChI>
InChI=1S/C17H31ClN5O8PS/c18-4-5-21-32(30)23(6-1-8-31-32)7-9-33-11-13(16(27)20-10-15(25)26)22-14(24)3-2-12(19)17(28)29/h12-13H,1-11,19H2,(H,20,27)(H,21,30)(H,22,24)(H,25,26)(H,28,29)

>  <InChiKey>
PFFAMUKATTWKET-UHFFFAOYSA-N

>  <SMILES>
ClCCNP1(=O)OCCCN1CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H31ClN5O8PS

>  <Major_Isotope_Mass>
531.131948

>  <ALogP>
-3.3263

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05415

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HOMGKSMUEGBAAB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClCCNP1(=O)OCCCN1CCCl

>  <Precursor_InChI>
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)

>  <Precursor_InChIKey>
HOMGKSMUEGBAAB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
260.0248

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 Cl 5.1961 2.4999 0.0 0
M  V30 6 C 4.3301 0.9999 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 Cl 5.1961 -1.5 0.0 0
M  V30 10 O 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 O -2.598 1.0 0.0 0
M  V30 25 O -3.4641 -0.4999 0.0 0
M  V30 26 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 7 8
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{AK@IFmyK^cfBHIDBbDfYuumefvV\sVB@jfjjjZH@@ !Bu?q~@M^}bOsW?M_|u{wWo]_|_`CW?M^}_`CW?K^}_hCW@hc|m?sWoWz@_`A~O}_|upH

>  <Molecule Name>
BTM05416

>  <Molecule Name 2>
BTM05416

>  <InChI>
InChI=1S/C14H13Cl3O9/c15-4-1-6(17)7(2-5(4)16)24-3-8(18)25-14-11(21)9(19)10(20)12(26-14)13(22)23/h1-2,9-12,14,19-21H,3H2,(H,22,23)

>  <InChiKey>
AWHXDBGSKNUCSX-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13Cl3O9

>  <Major_Isotope_Mass>
429.962515

>  <ALogP>
1.5881

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05416

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <Precursor_InChIKey>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9304

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 3.9999 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 O 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 Cl 8.6602 4.4999 0.0 0
M  V30 13 C 6.0621 6.0 0.0 0
M  V30 14 N 5.1961 -0.5 0.0 0
M  V30 15 C 6.9282 -0.5 0.0 0
M  V30 16 C 6.0621 7.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 6.9282 7.4999 0.0 0
M  V30 21 O 5.1961 7.5 0.0 0
M  V30 22 O 4.3301 1.0 0.0 0
M  V30 23 C 3.4641 -0.5 0.0 0
M  V30 24 C 8.6602 -0.5 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\IL@KDkiHlbjmco`PH``HtbLbbbRRRTrTTTuRTTlXD``bjjfYjijX@@@ !BupI~@M^}bOsW?M_|bKwWo]^}bOsW?M\BbKu~@M^}bOsW@h`B_c?W@gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM05417

>  <Molecule Name 2>
BTM05417

>  <InChI>
InChI=1S/C18H21Cl2N3O9S/c19-8-4-13(9(20)3-12(8)32-6-16(27)28)33-7-11(17(29)22-5-15(25)26)23-14(24)2-1-10(21)18(30)31/h3-4,10-11H,1-2,5-7,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
FXUZWYKDJDHCFN-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)Cl)OCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21Cl2N3O9S

>  <Major_Isotope_Mass>
525.037556

>  <ALogP>
-0.0913

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05417

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <Precursor_InChIKey>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9304

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.5 0.0 0
M  V30 2 C 6.0621 3.0 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 6.0621 4.0 0.0 0
M  V30 5 S 6.9282 1.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 4.4999 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 7.7942 3.9999 0.0 0
M  V30 10 Cl 6.9282 5.4999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 8.6602 4.4999 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 8.6602 5.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 O 6.9282 -1.4999 0.0 0
M  V30 18 N 7.7942 0.0 0.0 0
M  V30 19 C 9.5262 5.9999 0.0 0
M  V30 20 O 4.3301 1.0 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0
M  V30 22 C 8.6602 -0.5 0.0 0
M  V30 23 O 10.3923 5.4999 0.0 0
M  V30 24 O 9.5262 6.9999 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 9.5262 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 O 10.3923 -0.5 0.0 0
M  V30 29 O 9.5262 1.0 0.0 0
M  V30 30 N 1.732 -1.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 0.866 1.0 0.0 0
M  V30 33 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\IL@CHkm@lfnmco`PH``HdbLbbbRRVbRbTrfQTTlXD``bjjZZZijX@@@ !Bb@I~@Ha}upJH@h`Bu{vH_Xb}upJH@m^}_`BHo]\Bb@KW@h`B_`CWoWx@_`BHo]\BupKWo]^}_`A~O}\B_`CWoP

>  <Molecule Name>
BTM05418

>  <Molecule Name 2>
BTM05418

>  <InChI>
InChI=1S/C18H21Cl2N3O9S/c19-8-3-9(20)13(4-12(8)32-6-16(27)28)33-7-11(17(29)22-5-15(25)26)23-14(24)2-1-10(21)18(30)31/h3-4,10-11H,1-2,5-7,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
NOJVERIRHOMBRD-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)Cl)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)OCC(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21Cl2N3O9S

>  <Major_Isotope_Mass>
525.037556

>  <ALogP>
-0.0913

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05418

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <Precursor_InChIKey>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9304

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 6.7499 0.0 0
M  V30 2 C 9.0932 6.0 0.0 0
M  V30 3 C 10.3923 6.7499 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 Cl 10.3923 8.25 0.0 0
M  V30 6 C 11.6913 6.0 0.0 0
M  V30 7 C 10.3923 3.7499 0.0 0
M  V30 8 C 11.6913 4.5 0.0 0
M  V30 9 S 10.3923 2.25 0.0 0
M  V30 10 O 12.9903 3.7499 0.0 0
M  V30 11 C 9.0932 1.5 0.0 0
M  V30 12 C 14.2894 4.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 15.5884 3.7499 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 O 15.5884 2.2499 0.0 0
M  V30 18 O 16.8874 4.4999 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 10.3923 -2.25 0.0 0
M  V30 21 N 11.6913 0.0 0.0 0
M  V30 22 O 6.4951 1.5 0.0 0
M  V30 23 C 5.1961 -0.75 0.0 0
M  V30 24 C 12.9903 -0.75 0.0 0
M  V30 25 C 3.8971 0.0 0.0 0
M  V30 26 C 14.2894 0.0 0.0 0
M  V30 27 C 2.598 -0.75 0.0 0
M  V30 28 O 15.5884 -0.75 0.0 0
M  V30 29 O 14.2894 1.5 0.0 0
M  V30 30 N 2.598 -2.25 0.0 0
M  V30 31 C 1.299 0.0 0.0 0
M  V30 32 O 1.299 1.5 0.0 0
M  V30 33 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 1 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehX\IL@GBki@hljmco`PH`bHDBLbbbrRRRbbTLvRTTlXx``JjjZYjijX@@@ !B_`CW@h`Buwu~@Gx@b@JH?Gx@bKvH@hc|_`BHoWx@u?rH?Hc|upJH?Gx@bKu~@Hc|bOrHoXb}_`A~Oxc|_`BHoP

>  <Molecule Name>
BTM05419

>  <Molecule Name 2>
BTM05419

>  <InChI>
InChI=1S/C18H21Cl2N3O9S/c19-8-3-12(32-6-16(27)28)13(4-9(8)20)33-7-11(17(29)22-5-15(25)26)23-14(24)2-1-10(21)18(30)31/h3-4,10-11H,1-2,5-7,21H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28)(H,30,31)

>  <InChiKey>
GWCPGMNTVQDZIB-UHFFFAOYSA-N

>  <SMILES>
C1(=C(C=C(C(=C1)Cl)Cl)OCC(=O)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H21Cl2N3O9S

>  <Major_Isotope_Mass>
525.037556

>  <ALogP>
-0.2187

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05419

>  <Aromatic OH-glucuronidation>
GSH-conjugation of aryl halide

>  <Reaction>
BTMR0233

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <Precursor_InChIKey>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9304

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 6.9282 1.4999 0.0 0
M  V30 4 C 7.7942 0.0 0.0 0
M  V30 5 Cl 6.9282 2.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 Cl 6.9282 -1.5 0.0 0
M  V30 10 O 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 O 3.4641 -1.5 0.0 0
M  V30 14 N 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 O 0.866 1.0 0.0 0
M  V30 18 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdi`S@KRLFHH`dPJHRYgWVuf\``JijX@@ !BbOrH_Wx@_c~H@h`B_`A~@Hc|bKvH?Gx@bKvH?Hb}_c~H?@

>  <Molecule Name>
BTM05420

>  <Molecule Name 2>
BTM05420

>  <InChI>
InChI=1S/C10H8Cl3NO4/c11-5-1-7(13)8(2-6(5)12)18-4-9(15)14-3-10(16)17/h1-2H,3-4H2,(H,14,15)(H,16,17)

>  <InChiKey>
JVOHBTDEDUEVIX-UHFFFAOYSA-N

>  <SMILES>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H8Cl3NO4

>  <Major_Isotope_Mass>
310.951891

>  <ALogP>
2.5537

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05420

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O

>  <Precursor_InChI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

>  <Precursor_InChIKey>
SMYMJHWAQXWPDB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
253.9304

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.7354 -3.6816 0.0 0
M  V30 2 C 7.3455 -2.3113 0.0 0
M  V30 3 N 8.8373 -2.1545 0.0 0
M  V30 4 N 6.4638 -1.0978 0.0 0
M  V30 5 C 9.4474 -0.7842 0.0 0
M  V30 6 C 7.0739 0.2724 0.0 0
M  V30 7 C 4.972 -1.2546 0.0 0 CFG=2
M  V30 8 N 8.5657 0.4292 0.0 0
M  V30 9 N 10.9392 -0.6274 0.0 0
M  V30 10 O 3.9683 -0.1398 0.0 0
M  V30 11 C 4.222 -2.5536 0.0 0 CFG=2
M  V30 12 C 2.598 -0.75 0.0 0 CFG=1
M  V30 13 O 4.8321 -3.9239 0.0 0
M  V30 14 C 2.7548 -2.2417 0.0 0 CFG=1
M  V30 15 C 1.299 0.0 0.0 0
M  V30 16 O 1.6401 -3.2454 0.0 0
M  V30 17 O 1.299 1.4999 0.0 0
M  V30 18 C 1.952 -4.7127 0.0 0
M  V30 19 O 3.3786 -5.1762 0.0 0
M  V30 20 C 0.8373 -5.7163 0.0 0
M  V30 21 C 3.6904 -6.6434 0.0 0
M  V30 22 O -0.5892 -5.2528 0.0 0
M  V30 23 C 1.1491 -7.1836 0.0 0
M  V30 24 C 5.117 -7.1069 0.0 0
M  V30 25 C 2.5757 -7.6471 0.0 0
M  V30 26 O 0.0344 -8.1873 0.0 0
M  V30 27 O 6.2317 -6.1032 0.0 0
M  V30 28 O 5.4289 -8.5741 0.0 0
M  V30 29 O 2.8876 -9.1143 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 11 7
M  V30 11 1 12 10
M  V30 12 1 11 13 CFG=3
M  V30 13 1 14 11
M  V30 14 1 12 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 6 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkIh@DXxHDc^Bflu{OdTRbfaTVRtRbfTUNZlt[SUUUUUUTttQbTmRt@@ !BBGtH?Gz?BGtH_S]}_k|H_MD?c}I_FQe@rsmMSs~NO}EMTLqhwpzMTILgSQCLzM|NOpx@LXuPcU@

>  <Molecule Name>
BTM05421

>  <Molecule Name 2>
BTM05421

>  <InChI>
InChI=1S/C14H20N4O11/c15-13-16-2-18(14(26)17-13)10-7(23)8(3(1-19)27-10)28-12-6(22)4(20)5(21)9(29-12)11(24)25/h2-10,12,19-23H,1H2,(H,24,25)(H2,15,17,26)/t3-,4?,5?,6?,7-,8-,9?,10-,12?/m1/s1

>  <InChiKey>
LHEJZHVMYQJEID-YGBZXWTGSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N4O11

>  <Major_Isotope_Mass>
420.112857

>  <ALogP>
-3.7424

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05421

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.3786 -5.1762 0.0 0
M  V30 2 C 1.952 -4.7127 0.0 0
M  V30 3 N 0.8373 -5.7163 0.0 0
M  V30 4 N 1.6401 -3.2454 0.0 0
M  V30 5 C -0.5892 -5.2528 0.0 0
M  V30 6 C 0.2135 -2.7819 0.0 0
M  V30 7 C 2.7548 -2.2417 0.0 0 CFG=2
M  V30 8 N -0.9011 -3.7856 0.0 0
M  V30 9 N -1.704 -6.2565 0.0 0
M  V30 10 O 4.222 -2.5536 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0 CFG=2
M  V30 12 C 4.972 -1.2546 0.0 0 CFG=1
M  V30 13 O 1.299 0.0 0.0 0
M  V30 14 C 3.9683 -0.1398 0.0 0 CFG=1
M  V30 15 C 6.4638 -1.0978 0.0 0
M  V30 16 C 1.299 1.5 0.0 0
M  V30 17 O 4.2802 1.3273 0.0 0
M  V30 18 O 7.0739 0.2724 0.0 0
M  V30 19 O 2.598 2.2499 0.0 0
M  V30 20 C 0.0 2.25 0.0 0
M  V30 21 C 2.598 3.7499 0.0 0
M  V30 22 O -1.299 1.5 0.0 0
M  V30 23 C 0.0 3.75 0.0 0
M  V30 24 C 3.8971 4.4999 0.0 0
M  V30 25 C 1.299 4.5 0.0 0
M  V30 26 O -1.299 4.5 0.0 0
M  V30 27 O 5.1961 3.7499 0.0 0
M  V30 28 O 3.8971 5.9999 0.0 0
M  V30 29 O 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 11 7
M  V30 11 1 12 10
M  V30 12 1 11 13 CFG=3
M  V30 13 1 14 11
M  V30 14 1 12 15 CFG=1
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 6 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkIh@DXxHDcAbflu{OdTRbfaTRRTJbfTUNZlt[SUUUUUUTttQbTmRt@@ !Bu?sW_Wx@u?sW?Hc|_`CW_Xz@LHw@IbZ_UHQRtFBe`MF@cobTqa}`i]mKHJVDULX_qi~YpFBeXJT

>  <Molecule Name>
BTM05422

>  <Molecule Name 2>
BTM05422

>  <InChI>
InChI=1S/C14H20N4O11/c15-13-16-2-18(14(26)17-13)10-8(4(20)3(1-19)27-10)28-12-7(23)5(21)6(22)9(29-12)11(24)25/h2-10,12,19-23H,1H2,(H,24,25)(H2,15,17,26)/t3-,4-,5?,6?,7?,8-,9?,10-,12?/m1/s1

>  <InChiKey>
CALQGLCKPGUCMP-QIEDHFNWSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1OC3OC(C(O)=O)C(C(C3O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N4O11

>  <Major_Isotope_Mass>
420.112857

>  <ALogP>
-3.7424

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05422

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.6697 1.4114 0.0 0
M  V30 2 C 5.082 2.2205 0.0 0
M  V30 3 N 5.4887 3.134 0.0 0
M  V30 4 N 4.0874 2.1159 0.0 0
M  V30 5 C 4.9009 3.943 0.0 0
M  V30 6 C 3.4997 2.9249 0.0 0
M  V30 7 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 8 N 3.9064 3.8385 0.0 0
M  V30 9 N 5.3076 4.8566 0.0 0
M  V30 10 O 2.7026 0.9945 0.0 0
M  V30 11 C 4.1807 0.3364 0.0 0 CFG=2
M  V30 12 C 2.598 0.0 0.0 0 CFG=1
M  V30 13 O 5.1752 0.2318 0.0 0
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 11 7
M  V30 11 1 12 10
M  V30 12 1 11 13 CFG=3
M  V30 13 1 14 11
M  V30 14 1 12 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 6 8
M  V30 30 1 12 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkIh@DXxHDc^Bflu{OdTRbfaTVVTRbfTUNZlt[SUUUUUUTttQbTmRt@@ !BBGtH?Gz?BGtH_S]}_k|H_MD?c}I_FQe@rsmMSs~NO}EMS|qgwsFMSyLXSR?LI}|qOsD@ChuOcT|

>  <Molecule Name>
BTM05423

>  <Molecule Name 2>
BTM05423

>  <InChI>
InChI=1S/C14H20N4O11/c15-13-16-2-18(14(26)17-13)10-7(22)4(19)3(28-10)1-27-12-8(23)5(20)6(21)9(29-12)11(24)25/h2-10,12,19-23H,1H2,(H,24,25)(H2,15,17,26)/t3-,4-,5?,6?,7-,8?,9?,10-,12?/m1/s1

>  <InChiKey>
UWYXFQNXPRHEKJ-YOZAUUPFSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H]([C@H]1O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N4O11

>  <Major_Isotope_Mass>
420.112857

>  <ALogP>
-3.7424

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05423

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0 CFG=2
M  V30 8 N 1.732 -1.5 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 O 4.4346 -2.9945 0.0 0
M  V30 11 C 5.2436 -1.5932 0.0 0 CFG=2
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 5.4128 -3.2024 0.0 0 CFG=1
M  V30 14 O 5.4515 -0.6151 0.0 0
M  V30 15 C 5.9128 -2.3364 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C 5.8195 -4.1159 0.0 0
M  V30 19 O 6.9073 -2.2318 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 O 6.814 -4.2205 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 11 7
M  V30 11 1 9 12
M  V30 12 1 13 10
M  V30 13 1 11 14 CFG=3
M  V30 14 1 15 11
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18 CFG=1
M  V30 18 1 15 19 CFG=3
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 2 6 8
M  V30 30 1 13 15
M  V30 31 1 22 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 11 13 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkIh@DXxHDk^RUlu{Ndrs]kLzswsSagUFtuUUUUUUMMDXeHt]@@ !BbKvH?Gx?bKvHo]^}_c~H?MG_C}JHoY|YF\AKvwx?b@IMc}~NbGu~@Ha}w}E~Ox`BbOsWoXb}bKt

>  <Molecule Name>
BTM05424

>  <Molecule Name 2>
BTM05424

>  <InChI>
InChI=1S/C14H20N4O11/c19-1-3-4(20)8(24)11(28-3)18-2-15-13(17-14(18)27)16-10-7(23)5(21)6(22)9(29-10)12(25)26/h2-11,19-24H,1H2,(H,25,26)(H,16,17,27)/t3-,4-,5?,6?,7?,8-,9?,10?,11-/m1/s1

>  <InChiKey>
NKWLTKWODQTLSL-STZZFQGASA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)NC3OC(C(O)C(O)C3O)C(O)=O)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N4O11

>  <Major_Isotope_Mass>
420.112857

>  <ALogP>
-3.5956

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05424

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O -1.4894 -2.6159 0.0 0
M  V30 15 C -2.9839 0.1816 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0
M  V30 17 O -2.3961 0.9906 0.0 0
M  V30 18 N -3.9784 0.2861 0.0 0
M  V30 19 N -4.1595 -1.4363 0.0 0
M  V30 20 C -4.5662 -0.5228 0.0 0
M  V30 21 N -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 10 12
M  V30 22 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmHJ@CQRVBLDxjpPAFRRGJIQYSQ[RtgJuUUUSKTQdEIKR@@ !BHKgaOuKPw}F@ceKPpBZ}RHz@wxyTaHc|F\A~@Ha}u?rH@hc|bGvH?@

>  <Molecule Name>
BTM05425

>  <Molecule Name 2>
BTM05425

>  <InChI>
InChI=1S/C8H12N4O8S/c9-7-10-2-12(8(15)11-7)6-5(14)4(13)3(20-6)1-19-21(16,17)18/h2-6,13-14H,1H2,(H2,9,11,15)(H,16,17,18)/t3-,4-,5-,6-/m1/s1

>  <InChiKey>
FAQANIAYFRUOOQ-KVTDHHQDSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](COS(O)(=O)=O)[C@H]([C@H]1O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12N4O8S

>  <Major_Isotope_Mass>
324.037584

>  <ALogP>
-2.1465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05425

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.1214 0.8848 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O 0.4307 -3.1418 0.0 0
M  V30 15 C -2.9839 0.1816 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0
M  V30 17 O -2.3961 0.9906 0.0 0
M  V30 18 N -3.9784 0.2861 0.0 0
M  V30 19 N -4.1595 -1.4363 0.0 0
M  V30 20 C -4.5662 -0.5228 0.0 0
M  V30 21 N -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 10 11
M  V30 22 1 19 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmHJ@CQRVBLDDjpPAFRRGQQSYSQ[RTgJuUUUSKTRdYNJT@@ !BlFvE{rpXwxz@tURD?E\YpCBMpBYMcxc|w}E~@Ha}u?rH?H`BbGvH?@

>  <Molecule Name>
BTM05426

>  <Molecule Name 2>
BTM05426

>  <InChI>
InChI=1S/C8H12N4O8S/c9-7-10-2-12(8(15)11-7)6-4(14)5(3(1-13)19-6)20-21(16,17)18/h2-6,13-14H,1H2,(H2,9,11,15)(H,16,17,18)/t3-,4-,5-,6-/m1/s1

>  <InChiKey>
ZACPCTNDXAPKPO-KVTDHHQDSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12N4O8S

>  <Major_Isotope_Mass>
324.037584

>  <ALogP>
-2.1465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05426

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 N -1.1214 0.8848 0.0 0
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -0.3783 1.554 0.0 0
M  V30 14 C -2.0725 1.1939 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 O 0.5727 1.2449 0.0 0
M  V30 17 N -0.5862 2.5321 0.0 0
M  V30 18 N -2.2804 2.172 0.0 0
M  V30 19 O -0.9016 -3.4249 0.0 0
M  V30 20 C -1.5372 2.8411 0.0 0
M  V30 21 N -1.7451 3.8193 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 17 20
M  V30 20 1 20 21
M  V30 21 1 9 12
M  V30 22 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmHJ@IAbVBLDDkrPAFRRGQQSSJIXbuGJuUUULsTRdYNKR@@ !BB]|?PVBeF\@fgsBMR}oQwxc|wxxBUwx@bGuMc}_|bOrH?M?QbGvH?@

>  <Molecule Name>
BTM05427

>  <Molecule Name 2>
BTM05427

>  <InChI>
InChI=1S/C8H12N4O8S/c9-7-10-2-12(8(15)11-7)6-5(20-21(16,17)18)4(14)3(1-13)19-6/h2-6,13-14H,1H2,(H2,9,11,15)(H,16,17,18)/t3-,4-,5-,6-/m1/s1

>  <InChiKey>
APHDJENGFBCTOP-KVTDHHQDSA-N

>  <SMILES>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1OS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C8H12N4O8S

>  <Major_Isotope_Mass>
324.037584

>  <ALogP>
-2.1465

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05427

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_SMILE>
[C@@H]1(N2C(N=C(N=C2)N)=O)O[C@H](CO)[C@H]([C@H]1O)O

>  <Precursor_InChI>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

>  <Precursor_Major_Isotope_Mass>
244.0807

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.2115 -0.7522 0.0 0
M  V30 2 C -3.9086 0.0 0.0 0
M  V30 3 N -3.9086 1.5044 0.0 0
M  V30 4 C -2.6057 -0.7522 0.0 0
M  V30 5 C -2.6057 2.2566 0.0 0
M  V30 6 C -5.0266 2.511 0.0 0
M  V30 7 C -1.3028 0.0 0.0 0
M  V30 8 C -2.6057 -2.2566 0.0 0
M  V30 9 C -3.0311 3.7271 0.0 0
M  V30 10 C -1.3028 1.5044 0.0 0
M  V30 11 C -4.4147 3.8854 0.0 0
M  V30 12 C 0.0 -0.7522 0.0 0 CFG=2
M  V30 13 O -1.3028 -3.0088 0.0 0
M  V30 14 N -2.0435 4.946 0.0 0
M  V30 15 C -5.0266 5.2598 0.0 0
M  V30 16 O 1.3028 0.0 0.0 0
M  V30 17 C 0.0 -2.2566 0.0 0
M  V30 18 C 1.3028 -1.5044 0.0 0
M  V30 19 C -2.6461 6.3196 0.0 0
M  V30 20 C -4.1423 6.4769 0.0 0
M  V30 21 C 1.3028 1.5044 0.0 0
M  V30 22 O 1.3028 -3.0088 0.0 0
M  V30 23 C 2.6057 -0.7522 0.0 0
M  V30 24 C -1.7618 7.5367 0.0 0
M  V30 25 C -4.7542 7.8513 0.0 0
M  V30 26 O 0.0 2.2566 0.0 0
M  V30 27 C 2.6057 2.2566 0.0 0
M  V30 28 C -2.3737 8.9111 0.0 0
M  V30 29 C -3.8699 9.0684 0.0 0
M  V30 30 C 0.0 3.761 0.0 0
M  V30 31 O 3.9086 1.5044 0.0 0
M  V30 32 C 2.6057 3.761 0.0 0
M  V30 33 C -1.3028 4.5132 0.0 0
M  V30 34 C 1.3028 4.5132 0.0 0
M  V30 35 O 3.9086 4.5132 0.0 0
M  V30 36 O -2.3916 3.7331 0.0 0
M  V30 37 O -1.3028 6.0177 0.0 0
M  V30 38 O 1.3028 6.0177 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 12 7
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18 CFG=1
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 10
M  V30 39 1 9 11
M  V30 40 1 13 17
M  V30 41 1 19 20
M  V30 42 2 28 29
M  V30 43 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ef]TE@@DK@COJigd\RZ\bbbbbRVTfRRRTJRafTSD`ba`RVVqwtKUMMPUALEAUTuDEAh`@ !BsJ\@CduOsF_LzLrgOsF`ZdvOhJUMStuOBGtH_DByOsGaopa|BGwZGtuOCvtH_Pa|`Gfkfpa|BGuZGu|FVe}@NZn[ZumdQEh_Va|

>  <Molecule Name>
BTM05428

>  <Molecule Name 2>
BTM05428

>  <InChI>
InChI=1S/C26H24N2O10/c1-2-26(38-24-20(31)18(29)19(30)21(37-24)23(33)34)14-8-16-17-12(7-11-5-3-4-6-15(11)27-17)9-28(16)22(32)13(14)10-36-25(26)35/h3-8,18-21,24,29-31H,2,9-10H2,1H3,(H,33,34)/t18?,19?,20?,21?,24?,26-/m0/s1

>  <InChiKey>
UKDJULMDVJFSER-ZIFPVULTSA-N

>  <SMILES>
N12C(C3=NC=4C=CC=CC4C=C3C1)=CC5=C(C2=O)COC([C@]5(OC6OC(C(O)=O)C(C(C6O)O)O)CC)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H24N2O10

>  <Major_Isotope_Mass>
524.143095

>  <ALogP>
0.426

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05428

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

>  <Precursor_SMILE>
N12C(C3=NC=4C=CC=CC4C=C3C1)=CC5=C(C2=O)COC([C@]5(O)CC)=O

>  <Precursor_InChI>
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

>  <Precursor_InChIKey>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

>  <Precursor_Major_Isotope_Mass>
348.111

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 2.25 0.0 0
M  V30 2 C 3.8971 1.5 0.0 0
M  V30 3 C 3.8971 0.0 0.0 0
M  V30 4 C 5.1961 2.25 0.0 0
M  V30 5 S 2.598 -0.75 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 6.4951 1.5 0.0 0
M  V30 8 O 1.848 -2.049 0.0 0
M  V30 9 O 3.348 -2.049 0.0 0
M  V30 10 N 1.299 0.0 0.0 0 VAL=4
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 O 0.0 -2.25 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 O 7.8727 0.7479 0.0 0
M  V30 17 N 7.951 -2.2417 0.0 0
M  V30 18 C 9.1645 -0.1398 0.0 0
M  V30 19 C -1.299 -3.0 0.0 0
M  V30 20 O -1.299 1.5 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 C 9.4182 -2.5536 0.0 0
M  V30 23 C 10.1682 -1.2546 0.0 0
M  V30 24 C 9.628 1.2866 0.0 0
M  V30 25 C -1.299 -4.5 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -3.8971 0.0 0.0 0
M  V30 28 O 10.0283 -3.9239 0.0 0
M  V30 29 C 11.6354 -0.9427 0.0 0
M  V30 30 C 11.0953 1.5985 0.0 0
M  V30 31 O 0.0 -5.25 0.0 0
M  V30 32 O -2.598 -5.25 0.0 0
M  V30 33 O -3.8971 -3.0 0.0 0
M  V30 34 C 12.099 0.4838 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 2 29 34
M  V30 34 1 7 11
M  V30 35 1 21 26
M  V30 36 1 22 23
M  V30 37 1 30 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZTED@I@nAKOLemgo`PH``HrJJIRJiQRISJJYIJHlJESUMWPpPKEUUUAT`tE@@@ !BcT?Lis|q@HyMStuOpKgao}IPOsD@chuOsJ]RTC_|dr^`iPBNd~`@clpg_k|H?LrgTeARTJWoBGtH_TuO@Hx@c`c|

>  <Molecule Name>
BTM05429

>  <Molecule Name 2>
BTM05429

>  <InChI>
InChI=1S/C20H20ClN2O10S/c21-11-6-5-8(20(30)10-4-2-1-3-9(10)17(27)22-20)7-12(11)34(31,32)23-18-15(26)13(24)14(25)16(33-18)19(28)29/h1-7,13-16,18,24-26,30H,23H2,(H,22,27)(H,28,29)

>  <InChiKey>
QHQDWDLSCKVIEJ-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)C(O)(C3=CC(S([NH2]C4OC(C(O)C(O)C4O)C(O)=O)(=O)=O)=C(Cl)C=C3)NC2=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20ClN2O10S

>  <Major_Isotope_Mass>
515.052719

>  <ALogP>
-0.0377

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05429

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JIVPVXMEBJLZRO-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)C(O)(C3=CC(S(N)(=O)=O)=C(Cl)C=C3)NC2=O

>  <Precursor_InChI>
InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

>  <Precursor_InChIKey>
JIVPVXMEBJLZRO-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
338.0128

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1213 -4.5531 0.0 0
M  V30 2 C -2.8284 -5.2602 0.0 0
M  V30 3 C -2.3801 -3.5872 0.0 0
M  V30 4 N -2.6719 -6.2479 0.0 0
M  V30 5 N -3.8161 -5.1038 0.0 0
M  V30 6 C -1.673 -2.8801 0.0 0
M  V30 7 N -3.5629 -6.7019 0.0 0
M  V30 8 N -4.2701 -5.9948 0.0 0
M  V30 9 C -4.2701 -4.2128 0.0 0
M  V30 10 C -1.9318 -1.9142 0.0 0
M  V30 11 C -0.7071 -3.1389 0.0 0
M  V30 12 N -1.2247 -1.2071 0.0 0
M  V30 13 C -2.8977 -1.6553 0.0 0
M  V30 14 O 0.0 -2.4318 0.0 0
M  V30 15 C -0.9659 -0.2411 0.0 0
M  V30 16 C -0.2588 -1.4659 0.0 0 CFG=2
M  V30 17 O -3.6048 -2.3625 0.0 0
M  V30 18 O -3.1565 -0.6894 0.0 0
M  V30 19 O -1.4659 0.6248 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0 CFG=1
M  V30 21 O -0.1305 0.4914 0.0 0
M  V30 22 N 0.866 0.0 0.0 0
M  V30 23 C 0.6628 1.1002 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 2.598 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 3.4641 1.5 0.0 0
M  V30 30 C 1.732 1.5 0.0 0
M  V30 31 O 4.3301 0.0 0.0 0
M  V30 32 O 3.4641 -1.5 0.0 0
M  V30 33 C 3.4641 2.5 0.0 0
M  V30 34 C 1.732 2.5 0.0 0
M  V30 35 C 2.598 3.0 0.0 0
M  V30 36 O 2.598 4.0 0.0 0
M  V30 37 C 1.732 4.5 0.0 0
M  V30 38 O 1.732 5.5 0.0 0
M  V30 39 C 0.866 4.0 0.0 0
M  V30 40 C 0.866 6.0 0.0 0
M  V30 41 O 0.866 3.0 0.0 0
M  V30 42 C 0.0 4.5 0.0 0
M  V30 43 C 0.866 7.0 0.0 0
M  V30 44 C 0.0 5.5 0.0 0
M  V30 45 O -0.866 4.0 0.0 0
M  V30 46 O 1.732 7.5 0.0 0
M  V30 47 O 0.0 7.5 0.0 0
M  V30 48 O -0.866 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 20 15
M  V30 20 1 20 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 2 33 35
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 2 7 8
M  V30 49 1 16 14 CFG=1
M  V30 50 1 16 20
M  V30 51 1 34 35
M  V30 52 1 42 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`rvOH@LBFNMJk@hdbagolZQS[W_P@cIEDeEKDhihxeihhhd\eDhieDqqYyyeBcKkSUSUTsUSTC@UUUSSQH^KJ@@ !BMwyb~Gwk_ZPH_n\zyxTzjFKxXklH_fwxBG{xXfJ{Xo`w_hXhXkmbnpAlBGy~BKmb~FKx[WxH~FK~U{mb~FHDs[`]Oo]xKPRbnJw~bOab^~Ixhgbm?hc~BKxw~FKxX`

>  <Molecule Name>
BTM05430

>  <Molecule Name 2>
BTM05430

>  <InChI>
InChI=1S/C26H28N6O15S/c1-31-25(28-29-30-31)48-8-10-7-45-24-26(44-2,23(43)32(24)13(10)20(39)40)27-18(36)12(19(37)38)9-3-5-11(6-4-9)46-22-16(35)14(33)15(34)17(47-22)21(41)42/h3-6,12,14-17,22,24,33-35H,7-8H2,1-2H3,(H,27,36)(H,37,38)(H,39,40)(H,41,42)/t12?,14?,15?,16?,17?,22?,24-,26+/m1/s1

>  <InChiKey>
XFCJXXVKGVKAPN-PWSZVKLRSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)OC5OC(C(O)C(O)C5O)C(O)=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H28N6O15S

>  <Major_Isotope_Mass>
696.133335

>  <ALogP>
-2.024

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05430

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -2.1213 -4.5531 0.0 0
M  V30 2 C -2.8284 -5.2602 0.0 0
M  V30 3 C -2.3801 -3.5872 0.0 0
M  V30 4 N -2.6719 -6.2479 0.0 0
M  V30 5 N -3.8161 -5.1038 0.0 0
M  V30 6 C -1.673 -2.8801 0.0 0
M  V30 7 N -3.5629 -6.7019 0.0 0
M  V30 8 N -4.2701 -5.9948 0.0 0
M  V30 9 C -4.2701 -4.2128 0.0 0
M  V30 10 C -1.9318 -1.9142 0.0 0
M  V30 11 C -0.7071 -3.1389 0.0 0
M  V30 12 N -1.2247 -1.2071 0.0 0
M  V30 13 C -2.8977 -1.6553 0.0 0
M  V30 14 O 0.0 -2.4318 0.0 0
M  V30 15 C -0.9659 -0.2411 0.0 0
M  V30 16 C -0.2588 -1.4659 0.0 0 CFG=2
M  V30 17 O -3.6048 -2.3625 0.0 0
M  V30 18 O -3.1565 -0.6894 0.0 0
M  V30 19 O -1.4659 0.6248 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0 CFG=1
M  V30 21 O -0.1305 0.4914 0.0 0
M  V30 22 N 0.866 0.0 0.0 0
M  V30 23 C 0.6628 1.1002 0.0 0
M  V30 24 C 1.732 -0.5 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 C 2.598 0.0 0.0 0
M  V30 27 C 2.598 1.0 0.0 0
M  V30 28 C 3.4641 -0.5 0.0 0
M  V30 29 C 3.4641 1.5 0.0 0
M  V30 30 C 1.732 1.4999 0.0 0
M  V30 31 O 3.4641 -1.5 0.0 0
M  V30 32 O 4.3301 0.0 0.0 0
M  V30 33 C 3.4641 2.5 0.0 0
M  V30 34 C 1.732 2.5 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 C 2.598 3.0 0.0 0
M  V30 37 O 5.1961 -1.5 0.0 0
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 O 2.598 4.0 0.0 0
M  V30 40 C 6.0621 -2.0 0.0 0
M  V30 41 O 6.0621 0.9999 0.0 0
M  V30 42 C 6.9282 -0.5 0.0 0
M  V30 43 C 6.0621 -3.0 0.0 0
M  V30 44 C 6.9282 -1.5 0.0 0
M  V30 45 O 7.7942 0.0 0.0 0
M  V30 46 O 5.1961 -3.5 0.0 0
M  V30 47 O 6.9282 -3.5 0.0 0
M  V30 48 O 7.7942 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 20 15
M  V30 20 1 20 21 CFG=3
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 2 7 8
M  V30 49 1 16 14 CFG=1
M  V30 50 1 16 20
M  V30 51 1 34 36
M  V30 52 1 42 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`rvOH@LBFNMJk@hdbagobVQS[W_P@cIEDeEKDhihxeihhheehdiieDqqYyyeCcKkSUSUTsUSTCAEUUSSQH^KJ@@ !BGwxBJJNGh}``_d|ZSzTZT@Hh@a\`_cthHGxh@`HW@b`__ghP@a\BEr`BOQ\hOWx_J@I~HB`}JHIgPgx_J@H~XOx@JCuWoL`B_a|~HBc]EsuHOR`B_a~~Gwx`JMthwP

>  <Molecule Name>
BTM05431

>  <Molecule Name 2>
BTM05431

>  <InChI>
InChI=1S/C26H28N6O15S/c1-31-25(28-29-30-31)48-8-10-7-45-24-26(44-2,23(43)32(24)13(10)19(38)39)27-18(37)12(9-3-5-11(33)6-4-9)21(42)47-22-16(36)14(34)15(35)17(46-22)20(40)41/h3-6,12,14-17,22,24,33-36H,7-8H2,1-2H3,(H,27,37)(H,38,39)(H,40,41)/t12?,14?,15?,16?,17?,22?,24-,26+/m1/s1

>  <InChiKey>
HWXHIUINLFJQFU-PWSZVKLRSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)OC4OC(C(O)C(O)C4O)C(O)=O)C5=CC=C(C=C5)O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H28N6O15S

>  <Major_Isotope_Mass>
696.133335

>  <ALogP>
-2.024

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05431

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.5708 -0.3105 0.0 0
M  V30 2 C -5.5367 -0.5693 0.0 0
M  V30 3 C -3.8637 -1.0176 0.0 0
M  V30 4 N -6.3138 0.0599 0.0 0
M  V30 5 N -5.8951 -1.5029 0.0 0
M  V30 6 C -2.8977 -0.7588 0.0 0
M  V30 7 N -7.1525 -0.4846 0.0 0
M  V30 8 N -6.8937 -1.4505 0.0 0
M  V30 9 C -5.3504 -2.3416 0.0 0
M  V30 10 C -2.1906 -1.4659 0.0 0
M  V30 11 C -2.6389 0.2071 0.0 0
M  V30 12 N -1.2247 -1.2071 0.0 0
M  V30 13 C -2.4494 -2.4318 0.0 0
M  V30 14 O -1.673 0.4659 0.0 0
M  V30 15 C -0.2588 -1.4659 0.0 0
M  V30 16 C -0.9659 -0.2411 0.0 0 CFG=2
M  V30 17 O -1.7423 -3.1389 0.0 0
M  V30 18 O -3.4154 -2.6906 0.0 0
M  V30 19 O 0.2411 -2.3319 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0 CFG=1
M  V30 21 C -3.6742 -3.6565 0.0 0
M  V30 22 O 0.7933 -1.1087 0.0 0
M  V30 23 N 0.866 0.0 0.0 0
M  V30 24 O -4.6401 -3.9154 0.0 0
M  V30 25 C -2.9671 -4.3637 0.0 0
M  V30 26 C 1.7172 -0.726 0.0 0
M  V30 27 C 0.866 0.9999 0.0 0
M  V30 28 C -4.8989 -4.8813 0.0 0
M  V30 29 O -2.0012 -4.1048 0.0 0
M  V30 30 C -3.2259 -5.3296 0.0 0
M  V30 31 O 0.0 1.5 0.0 0
M  V30 32 C 1.732 1.4999 0.0 0
M  V30 33 C -5.8649 -5.1401 0.0 0
M  V30 34 C -4.1918 -5.5884 0.0 0
M  V30 35 O -2.5188 -6.0367 0.0 0
M  V30 36 C 2.598 0.9999 0.0 0
M  V30 37 C 1.732 2.4999 0.0 0
M  V30 38 O -6.572 -4.433 0.0 0
M  V30 39 O -6.1237 -6.106 0.0 0
M  V30 40 O -4.4506 -6.5543 0.0 0
M  V30 41 C 3.4641 1.4999 0.0 0
M  V30 42 C 2.598 0.0 0.0 0
M  V30 43 O 2.598 3.0 0.0 0
M  V30 44 O 0.866 3.0 0.0 0
M  V30 45 C 4.3301 0.9999 0.0 0
M  V30 46 C 3.4641 -0.5 0.0 0
M  V30 47 C 4.3301 0.0 0.0 0
M  V30 48 O 5.1961 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 20 15
M  V30 20 1 18 21
M  V30 21 1 20 22 CFG=1
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 27 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 2 33 38
M  V30 38 1 33 39
M  V30 39 1 34 40
M  V30 40 2 36 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 1 37 44
M  V30 44 1 41 45
M  V30 45 2 42 46
M  V30 46 2 45 47
M  V30 47 1 47 48
M  V30 48 2 7 8
M  V30 49 1 16 14 CFG=3
M  V30 50 1 16 20
M  V30 51 1 30 34
M  V30 52 1 46 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`rvOH@LBFNMFk@hdjncgdZV^U]_P@cIEDeEKDhih]EDdihimEEhiT\qqYyye]CZ{SUSUTsUUUSUTtC@STH^KJ@@ !BbKwWo]CRcc?W_IP{PNd{r}^}_`CW_Gx?u?p?_gx@u{vHo^ok_`A~Owx@OwxH_U\}bOr}bGx?MpJ~_wrHOwxHOU\}u{v}u{vHbGq~O{x?O{xBewrHOwz}e{ww@`}}Up

>  <Molecule Name>
BTM05432

>  <Molecule Name 2>
BTM05432

>  <InChI>
InChI=1S/C26H28N6O15S/c1-31-25(28-29-30-31)48-8-10-7-45-24-26(44-2,27-18(37)12(19(38)39)9-3-5-11(33)6-4-9)23(43)32(24)13(10)21(42)47-22-16(36)14(34)15(35)17(46-22)20(40)41/h3-6,12,14-17,22,24,33-36H,7-8H2,1-2H3,(H,27,37)(H,38,39)(H,40,41)/t12?,14?,15?,16?,17?,22?,24-,26+/m1/s1

>  <InChiKey>
QQSLNDKRVPAXBM-PWSZVKLRSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)CSC=4N(N=NN4)C)=O)(NC(C(C(=O)O)C5=CC=C(C=C5)O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H28N6O15S

>  <Major_Isotope_Mass>
696.133335

>  <ALogP>
-2.024

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05432

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 O 5.5621 0.866 0.0 0
M  V30 3 O 6.5621 -0.866 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 6.9282 0.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 2.598 0.9999 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 1.732 2.4999 0.0 0
M  V30 14 C 0.866 0.9999 0.0 0
M  V30 15 O 2.598 3.0 0.0 0
M  V30 16 O 0.866 3.0 0.0 0
M  V30 17 O 0.0 1.5 0.0 0
M  V30 18 N 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0 CFG=2
M  V30 20 O 0.7933 -1.1087 0.0 0
M  V30 21 C -0.9659 -0.2411 0.0 0
M  V30 22 C -0.2588 -1.4659 0.0 0 CFG=2
M  V30 23 C 1.7172 -0.726 0.0 0
M  V30 24 O -1.4659 0.6248 0.0 0
M  V30 25 N -1.2247 -1.2071 0.0 0
M  V30 26 O 0.0 -2.4318 0.0 0
M  V30 27 C -1.9318 -1.9142 0.0 0
M  V30 28 C -0.7071 -3.1389 0.0 0
M  V30 29 C -1.673 -2.8801 0.0 0
M  V30 30 C -2.8977 -1.6553 0.0 0
M  V30 31 C -2.3801 -3.5872 0.0 0
M  V30 32 O -3.1565 -0.6894 0.0 0
M  V30 33 O -3.6048 -2.3625 0.0 0
M  V30 34 S -3.346 -3.3284 0.0 0
M  V30 35 C -4.0531 -4.0355 0.0 0
M  V30 36 N -5.0408 -3.879 0.0 0
M  V30 37 N -3.8967 -5.0232 0.0 0
M  V30 38 N -5.4948 -4.7701 0.0 0
M  V30 39 N -4.7877 -5.4772 0.0 0
M  V30 40 C -3.0057 -5.4772 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 19 18 CFG=1
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 22 19
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 21 25
M  V30 25 1 22 26 CFG=1
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 10 11
M  V30 41 1 22 25
M  V30 42 1 28 29
M  V30 43 2 38 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 19 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]VCD@HalRZVXDLBGO@lnio`P@bDHrRPzIKJJJURIQEJYQEQJRJUC[GTlkT@ESMUSUMMSUEJBRjP@ !B}OlKNy]|bDKWWXE?UpJWgS\CUpIWOWy_UpIWOT`}Usu~PE\BOU\BRE_|Wwy`^e\BWwx}RCuHWw{|RCuHPGx}RE}~OTb_SmHpFR@{uB@f

>  <Molecule Name>
BTM05433

>  <Molecule Name 2>
BTM05433

>  <InChI>
InChI=1S/C20H20N6O12S2/c1-25-19(22-23-24-25)39-8-10-7-37-18-20(36-2,17(32)26(18)13(10)16(30)31)21-14(27)12(15(28)29)9-3-5-11(6-4-9)38-40(33,34)35/h3-6,12,18H,7-8H2,1-2H3,(H,21,27)(H,28,29)(H,30,31)(H,33,34,35)/t12?,18-,20+/m1/s1

>  <InChiKey>
FRMQASODJNGTSR-CAVRMKNVSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)OS(O)(=O)=O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H20N6O12S2

>  <Major_Isotope_Mass>
600.058062

>  <ALogP>
-0.6146

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05433

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.5708 -0.3105 0.0 0 CHG=1
M  V30 2 C -5.5367 -0.5693 0.0 0
M  V30 3 C -3.8637 -1.0176 0.0 0
M  V30 4 C -4.3119 0.6553 0.0 0
M  V30 5 N -6.3138 0.0599 0.0 0
M  V30 6 N -5.8951 -1.5029 0.0 0
M  V30 7 C -2.8977 -0.7588 0.0 0
M  V30 8 N -7.1525 -0.4846 0.0 0
M  V30 9 N -6.8937 -1.4505 0.0 0
M  V30 10 C -5.3504 -2.3416 0.0 0
M  V30 11 C -2.1906 -1.4659 0.0 0
M  V30 12 C -2.6389 0.2071 0.0 0
M  V30 13 N -1.2247 -1.2071 0.0 0
M  V30 14 C -2.4494 -2.4318 0.0 0
M  V30 15 O -1.673 0.4659 0.0 0
M  V30 16 C -0.2588 -1.4659 0.0 0
M  V30 17 C -0.9659 -0.2411 0.0 0 CFG=2
M  V30 18 O -3.4154 -2.6906 0.0 0
M  V30 19 O -1.7423 -3.1389 0.0 0
M  V30 20 O 0.2411 -2.3319 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0 CFG=1
M  V30 22 O 0.7933 -1.1087 0.0 0
M  V30 23 N 0.866 0.0 0.0 0
M  V30 24 C 1.7172 -0.726 0.0 0
M  V30 25 C 0.866 0.9999 0.0 0
M  V30 26 O 0.0 1.5 0.0 0
M  V30 27 C 1.732 1.4999 0.0 0
M  V30 28 C 2.598 0.9999 0.0 0
M  V30 29 C 1.732 2.4999 0.0 0
M  V30 30 C 3.4641 1.4999 0.0 0
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 O 2.598 3.0 0.0 0
M  V30 33 O 0.866 3.0 0.0 0
M  V30 34 C 4.3301 0.9999 0.0 0
M  V30 35 C 3.4641 -0.5 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 O 5.1961 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 17 13
M  V30 17 2 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 21 16
M  V30 21 1 21 22 CFG=1
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 34 36
M  V30 36 1 36 37
M  V30 37 2 8 9
M  V30 38 1 17 15 CFG=3
M  V30 39 1 17 21
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 17 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQVIHHBJNACFgHdljio`RP@`B\dbbrbebTTt\RttTTRNxD\BBJQqjZjZjfZjZ`XBZD@dU@@ !BOQ\`_cthLk\_tPHWFpoi[pldHGx}EpHW@b`BEr`}OQ\`_cthDGh}EstWJCt__gx_EsthOR`B_a|hO_y`EsthOZcBRGs^@LaB

>  <Molecule Name>
BTM05434

>  <Molecule Name 2>
BTM05434

>  <InChI>
InChI=1S/C21H22N6O9S/c1-26-20(23-24-25-26)37(3)9-11-8-36-19-21(35-2,18(34)27(19)14(11)17(32)33)22-15(29)13(16(30)31)10-4-6-12(28)7-5-10/h4-7,13,19H,8-9H2,1-3H3,(H3-,22,28,29,30,31,32,33)/p+1/t13?,19-,21+,37?/m1/s1

>  <InChiKey>
BWBUZWLEYXTDMN-CUVIQWTRSA-O

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)C[S+](C=3N(N=NN3)C)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H23N6O9S

>  <Major_Isotope_Mass>
535.124722

>  <ALogP>
-0.7101

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05434

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.5708 -0.3105 0.0 0
M  V30 2 C -5.5367 -0.5693 0.0 0
M  V30 3 C -3.8637 -1.0176 0.0 0
M  V30 4 N -6.3138 0.0599 0.0 0
M  V30 5 N -5.8951 -1.5029 0.0 0
M  V30 6 C -2.8977 -0.7588 0.0 0
M  V30 7 N -7.1525 -0.4846 0.0 0
M  V30 8 N -6.8937 -1.4505 0.0 0
M  V30 9 C -5.3504 -2.3416 0.0 0
M  V30 10 C -2.1906 -1.4659 0.0 0
M  V30 11 C -2.6389 0.2071 0.0 0
M  V30 12 N -1.2247 -1.2071 0.0 0
M  V30 13 C -2.4494 -2.4318 0.0 0
M  V30 14 O -1.673 0.4659 0.0 0
M  V30 15 C -0.2588 -1.4659 0.0 0
M  V30 16 C -0.9659 -0.2411 0.0 0 CFG=2
M  V30 17 O -3.4154 -2.6906 0.0 0
M  V30 18 O -1.7423 -3.1389 0.0 0
M  V30 19 O 0.2411 -2.3319 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0 CFG=1
M  V30 21 O 0.7933 -1.1087 0.0 0
M  V30 22 N 0.866 0.0 0.0 0
M  V30 23 C 1.7172 -0.726 0.0 0
M  V30 24 C 0.866 0.9999 0.0 0
M  V30 25 O 0.0 1.5 0.0 0
M  V30 26 C 1.732 1.4999 0.0 0
M  V30 27 C 2.598 0.9999 0.0 0
M  V30 28 C 1.732 2.4999 0.0 0
M  V30 29 C 3.4641 1.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0
M  V30 31 O 0.866 3.0 0.0 0
M  V30 32 N 2.598 3.0 0.0 0
M  V30 33 C 4.3301 0.9999 0.0 0
M  V30 34 C 3.4641 -0.5 0.0 0
M  V30 35 C 2.598 3.9999 0.0 0
M  V30 36 C 4.3301 0.0 0.0 0
M  V30 37 C 3.4641 4.4999 0.0 0
M  V30 38 O 5.1961 -0.5 0.0 0
M  V30 39 O 3.4641 5.4999 0.0 0
M  V30 40 O 4.3301 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 20 15
M  V30 20 1 20 21 CFG=1
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 35 37
M  V30 37 1 36 38
M  V30 38 2 37 39
M  V30 39 1 37 40
M  V30 40 2 7 8
M  V30 41 1 16 14 CFG=3
M  V30 42 1 16 20
M  V30 43 1 34 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]^EH@LBFNMJok@hdbagjV^P@cIEDeEKDhihxeihhheedhqqYyyeCcSUSUTsUSTCAELtH^KJ@@ !BGwxBJJNGh}``_d|ZSzTZT@Hh@a\`_cthHGxh@`HW@b`__ghP@a\BEr`BOQ\hOWx_J@I~HB`}JHIgPgx_J@H~XOx@JCuWoB`BObA~HB`}

>  <Molecule Name>
BTM05435

>  <Molecule Name 2>
BTM05435

>  <InChI>
InChI=1S/C22H23N7O10S/c1-28-21(25-26-27-28)40-9-11-8-39-20-22(38-2,19(37)29(20)15(11)18(35)36)24-17(34)14(16(33)23-7-13(31)32)10-3-5-12(30)6-4-10/h3-6,14,20,30H,7-9H2,1-2H3,(H,23,33)(H,24,34)(H,31,32)(H,35,36)/t14?,20-,22+/m1/s1

>  <InChiKey>
CQACYNPXRQFBDR-KRHGZSINSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)NCC(O)=O)C4=CC=C(C=C4)O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23N7O10S

>  <Major_Isotope_Mass>
577.122711

>  <ALogP>
-1.0584

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05435

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -4.5708 -0.3105 0.0 0
M  V30 2 C -5.5367 -0.5693 0.0 0
M  V30 3 C -3.8637 -1.0176 0.0 0
M  V30 4 N -6.3138 0.0599 0.0 0
M  V30 5 N -5.8951 -1.5029 0.0 0
M  V30 6 C -2.8977 -0.7588 0.0 0
M  V30 7 N -7.1525 -0.4846 0.0 0
M  V30 8 N -6.8937 -1.4505 0.0 0
M  V30 9 C -5.3504 -2.3416 0.0 0
M  V30 10 C -2.1906 -1.4659 0.0 0
M  V30 11 C -2.6389 0.2071 0.0 0
M  V30 12 N -1.2247 -1.2071 0.0 0
M  V30 13 C -2.4494 -2.4318 0.0 0
M  V30 14 O -1.673 0.4659 0.0 0
M  V30 15 C -0.2588 -1.4659 0.0 0
M  V30 16 C -0.9659 -0.2411 0.0 0 CFG=2
M  V30 17 O -1.7423 -3.1389 0.0 0
M  V30 18 N -3.4154 -2.6906 0.0 0
M  V30 19 O 0.2411 -2.3319 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0 CFG=1
M  V30 21 C -3.6742 -3.6565 0.0 0
M  V30 22 O 0.7933 -1.1087 0.0 0
M  V30 23 N 0.866 0.0 0.0 0
M  V30 24 C -4.6401 -3.9154 0.0 0
M  V30 25 C 1.7172 -0.726 0.0 0
M  V30 26 C 0.866 0.9999 0.0 0
M  V30 27 O -5.3472 -3.2083 0.0 0
M  V30 28 O -4.8989 -4.8813 0.0 0
M  V30 29 O 0.0 1.5 0.0 0
M  V30 30 C 1.732 1.4999 0.0 0
M  V30 31 C 2.598 0.9999 0.0 0
M  V30 32 C 1.732 2.4999 0.0 0
M  V30 33 C 3.4641 1.4999 0.0 0
M  V30 34 C 2.598 0.0 0.0 0
M  V30 35 O 2.598 3.0 0.0 0
M  V30 36 O 0.866 3.0 0.0 0
M  V30 37 C 4.3301 0.9999 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0
M  V30 39 C 4.3301 0.0 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 16 12
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 2 15 19
M  V30 19 1 20 15
M  V30 20 1 18 21
M  V30 21 1 20 22 CFG=1
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 2 37 39
M  V30 39 1 39 40
M  V30 40 2 7 8
M  V30 41 1 16 14 CFG=3
M  V30 42 1 16 20
M  V30 43 1 38 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]^EH@LBFNMHfk@djemcd\^P@cIEDeEKDhih]DdiiXhhd\qqYyyeRsSUSUTsUULu@pDtH^KJ@@ !BOR``_n}Ntg@BEqe`V{Q`IbA~OQ\BEpHh@a\hOStWHGx}JAAzOQ\BJCtWJCt}JA}~_a|__`HhEsthOR`B_a|hO_y`EsthOZcBRGs^@LaB

>  <Molecule Name>
BTM05436

>  <Molecule Name 2>
BTM05436

>  <InChI>
InChI=1S/C22H23N7O10S/c1-28-21(25-26-27-28)40-9-11-8-39-20-22(38-2,19(37)29(20)15(11)17(34)23-7-13(31)32)24-16(33)14(18(35)36)10-3-5-12(30)6-4-10/h3-6,14,20,30H,7-9H2,1-2H3,(H,23,34)(H,24,33)(H,31,32)(H,35,36)/t14?,20-,22+/m1/s1

>  <InChiKey>
POKKURYJEAPQKV-KRHGZSINSA-N

>  <SMILES>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)NCC(O)=O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H23N7O10S

>  <Major_Isotope_Mass>
577.122711

>  <ALogP>
-1.0584

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05436

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_SMILE>
[C@@]1(C(N2[C@@H]1OCC(=C2C(=O)O)CSC=3N(N=NN3)C)=O)(NC(C(C(=O)O)C4=CC=C(C=C4)O)=O)OC

>  <Precursor_InChI>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1

>  <Precursor_InChIKey>
JWCSIUVGFCSJCK-CAVRMKNVSA-N

>  <Precursor_Major_Isotope_Mass>
520.1012

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -2.9999 0.0 0
M  V30 10 C 4.3301 -3.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 N 3.4641 -3.5 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 O -2.598 0.0 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -3.4641 -0.4999 0.0 0
M  V30 20 O -2.598 -1.9999 0.0 0
M  V30 21 C -2.598 -2.9999 0.0 0
M  V30 22 O -3.4641 -3.4999 0.0 0
M  V30 23 C -1.732 -3.4999 0.0 0
M  V30 24 C -3.4641 -4.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 C -1.732 -4.4999 0.0 0
M  V30 27 C -4.3301 -4.9999 0.0 0
M  V30 28 C -2.598 -4.9999 0.0 0
M  V30 29 O -0.866 -4.9999 0.0 0
M  V30 30 O -5.1961 -4.4999 0.0 0
M  V30 31 O -4.3301 -5.9999 0.0 0
M  V30 32 O -2.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 10 12
M  V30 33 1 16 18
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`T\I@@DBM@@ljackgodfVUWm[]efvYMOHimfhDH@HjjjihHBAb@ !B_dAH@i\BrKu~`E\}R@JW@i_|rKuWOW{_R@KHo\b}_e}H@e\}rKuH@kx@rCuH?Gy_bOq~PL`}RCuW?Dc|R@H

>  <Molecule Name>
BTM05437

>  <Molecule Name 2>
BTM05437

>  <InChI>
InChI=1S/C20H21N3O9/c1-30-13-8-10(9-22-23-18(27)11-4-6-21-7-5-11)2-3-12(13)31-20-16(26)14(24)15(25)17(32-20)19(28)29/h2-9,14-17,20,24-26H,1H3,(H,23,27)(H,28,29)/b22-9+

>  <InChiKey>
QUXIOGZPIUJFGJ-LSFURLLWSA-N

>  <SMILES>
COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)/C=N/NC(=O)C3=CC=NC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21N3O9

>  <Major_Isotope_Mass>
447.127779

>  <ALogP>
-0.1855

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05437

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PSWOBQSIXLVPDV-CXUHLZMHSA-N

>  <Precursor_SMILE>
COC1=C(O)C=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2

>  <Precursor_InChI>
InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+

>  <Precursor_InChIKey>
PSWOBQSIXLVPDV-CXUHLZMHSA-N

>  <Precursor_Major_Isotope_Mass>
271.0956

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.9999 0.0 0
M  V30 2 O 7.2942 0.1339 0.0 0
M  V30 3 O 8.2942 1.866 0.0 0
M  V30 4 O 6.9282 1.4999 0.0 0
M  V30 5 O 8.6602 0.4999 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 5.1961 2.5 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 3.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 O 0.866 1.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 11 13
M  V30 25 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
faspr@G^{AFBBb@HrRPzJIHiISQIJLwjuAADtp@@BEh !B|wbt^Hb}u{vH@gx@bGwW?Hc|b@KWoXa}b@JHoXc|bKu~Oxc|bGu~@H`Bb@I~@@

>  <Molecule Name>
BTM05438

>  <Molecule Name 2>
BTM05438

>  <InChI>
InChI=1S/C14H13N3O6S/c1-22-13-8-10(2-3-12(13)23-24(19,20)21)9-16-17-14(18)11-4-6-15-7-5-11/h2-9H,1H3,(H,17,18)(H,19,20,21)/b16-9+

>  <InChiKey>
JOAPOFVNIFPNER-CXUHLZMHSA-N

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H13N3O6S

>  <Major_Isotope_Mass>
351.052506

>  <ALogP>
1.2239

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05438

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PSWOBQSIXLVPDV-CXUHLZMHSA-N

>  <Precursor_SMILE>
COC1=C(O)C=CC(=C1)/C=N/NC(=O)C2=CC=NC=C2

>  <Precursor_InChI>
InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)/b16-9+

>  <Precursor_InChIKey>
PSWOBQSIXLVPDV-CXUHLZMHSA-N

>  <Precursor_Major_Isotope_Mass>
271.0956

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=2
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 O 0.8386 -1.0446 0.0 0
M  V30 18 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 19 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 20 O 0.6386 -2.1636 0.0 0
M  V30 21 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 22 C -2.5771 -0.7318 0.0 0
M  V30 23 O -1.4894 -2.6159 0.0 0
M  V30 24 O -3.1649 -1.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 19 16
M  V30 19 1 18 20 CFG=1
M  V30 20 1 21 18
M  V30 21 1 19 22 CFG=1
M  V30 22 1 21 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 18 19 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HIrVk^CeoTfyYm_iytRdeZjjjjjjjbNTXfE`@ !BeMm@qjWoWyeTvvT_PLXe{u~YUMnTv|lDi^}_fT}MZf?Q@DlDAER_qc?QSUAMcp

>  <Molecule Name>
BTM05439

>  <Molecule Name 2>
BTM05439

>  <InChI>
InChI=1S/C12H20O12/c13-1-3-4(14)9(18)12(21,24-3)2-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4-,5?,6?,7?,8?,9+,11?,12-/m1/s1

>  <InChiKey>
JDDPBLSRGDRQEW-DQROYXKBSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(COC2OC(C(O)=O)C(C(C2O)O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O12

>  <Major_Isotope_Mass>
356.095476

>  <ALogP>
-4.2083

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05439

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=2
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 16 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 17 O -1.5826 -0.8364 0.0 0
M  V30 18 O -0.1363 0.536 0.0 0
M  V30 19 C -1.1214 0.8848 0.0 0
M  V30 20 O 0.6386 -2.1636 0.0 0
M  V30 21 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 22 O -0.3783 1.554 0.0 0
M  V30 23 C -1.4894 -2.6159 0.0 0
M  V30 24 O -0.9016 -3.4249 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 15 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 21 16
M  V30 21 1 19 22
M  V30 22 1 21 23 CFG=1
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 17 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HIrVkAcfo\bfbTTrVfdTNpeAJuUUUUUUUDLgSrJ`@ !Bgyfe[tnDzfB_f\oxiV?KaNi`gyf_fT@frxQRtHQK@MDfPF?jtS~H?Ig@tDtXK@

>  <Molecule Name>
BTM05440

>  <Molecule Name 2>
BTM05440

>  <InChI>
InChI=1S/C12H20O12/c13-1-3-4(15)9(12(21,2-14)24-3)23-11-7(18)5(16)6(17)8(22-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4-,5?,6?,7?,8?,9+,11?,12-/m1/s1

>  <InChiKey>
PDHDPZFZNCPUIP-DQROYXKBSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)OC2OC(C(O)=O)C(C(C2O)O)O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O12

>  <Major_Isotope_Mass>
356.095476

>  <ALogP>
-4.2083

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05440

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -3.4999 0.0 0
M  V30 2 C 2.598 -2.9999 0.0 0
M  V30 3 O 1.732 -3.4999 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 O 1.732 -1.4999 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 4.3301 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=1
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 16 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 17 O 0.6386 -2.1636 0.0 0
M  V30 18 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 19 O -1.5826 -0.8364 0.0 0
M  V30 20 C -1.1214 0.8848 0.0 0
M  V30 21 O -0.4533 -2.4795 0.0 0
M  V30 22 C -1.4894 -2.6159 0.0 0
M  V30 23 O -0.3783 1.554 0.0 0
M  V30 24 O -0.9016 -3.4249 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 15 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HIrVkARUoTfyYm^yn|RhiZjjjjjjjbFceyQ`@ !BFAOPTmD?cttXxsF?tEIQOx~MFNOhDr\ltS~oiWx@iV|SFJ}jFBp{UCoKtPAoz`

>  <Molecule Name>
BTM05441

>  <Molecule Name 2>
BTM05441

>  <InChI>
InChI=1S/C12H20O12/c13-1-3-7(9(18)12(21,2-14)24-3)22-11-6(17)4(15)5(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4?,5?,6?,7-,8?,9+,11?,12-/m1/s1

>  <InChiKey>
GUAPWKCEVXMIQQ-FPCKMCMRSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)OC2OC(C(O)=O)C(C(C2O)O)O)O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O12

>  <Major_Isotope_Mass>
356.095476

>  <ALogP>
-4.2083

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05441

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.9135 -0.0932 0.0 0
M  V30 17 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 18 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 19 O 0.6386 -2.1636 0.0 0
M  V30 20 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 21 O -1.941 0.0971 0.0 0
M  V30 22 C -2.5771 -0.7318 0.0 0
M  V30 23 O -1.4894 -2.6159 0.0 0
M  V30 24 O -2.9839 0.1816 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 20 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 15 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas@X@@HIrVk^RUoTfyYm_ef|RhyZjjjjjjjbN`YEY`@ !BDq`?tUIP@HxSFIJPOsGRT@BNDq`SFEKPTe@@ceP{?@aPTduPpIej[tCFAERTNp

>  <Molecule Name>
BTM05442

>  <Molecule Name 2>
BTM05442

>  <InChI>
InChI=1S/C12H20O12/c13-2-12(21)9(18)4(14)3(24-12)1-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4-,5?,6?,7?,8?,9+,11?,12-/m1/s1

>  <InChiKey>
ZERZMYZKWHUSHF-DQROYXKBSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1COC2OC(C(O)=O)C(C(C2O)O)O)O)O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H20O12

>  <Major_Isotope_Mass>
356.095476

>  <ALogP>
-4.2083

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05442

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=2
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 O 0.8386 -1.0446 0.0 0
M  V30 10 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 11 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 12 O 0.6386 -2.1636 0.0 0
M  V30 13 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 14 C -2.5771 -0.7318 0.0 0
M  V30 15 O -1.4894 -2.6159 0.0 0
M  V30 16 O -3.1649 -1.5408 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 11 8
M  V30 11 1 10 12 CFG=1
M  V30 12 1 13 10
M  V30 13 1 11 14 CFG=1
M  V30 14 1 13 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 11 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 10 11 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpS`mN|@HrRPyRKQYJLmUUUUDXiQTM@@ !BB]|?pVBef\CFgvBe@MDfpDvOIi~_FXQKtDwQwqbl

>  <Molecule Name>
BTM05443

>  <Molecule Name 2>
BTM05443

>  <InChI>
InChI=1S/C6H12O9S/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1

>  <InChiKey>
FYUZAMGTYATOSY-ARQDHWQXSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(COS(O)(=O)=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O9S

>  <Major_Isotope_Mass>
260.020203

>  <ALogP>
-2.6124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05443

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 O -1.941 0.0971 0.0 0
M  V30 14 C -2.5771 -0.7318 0.0 0
M  V30 15 O -1.4894 -2.6159 0.0 0
M  V30 16 O -2.9839 0.1816 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 14 16
M  V30 16 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpSbcN|@HrRPyQJJ[RtmUUUUDYARRu@@ !BG?jn@@BNSX}Rt@BNuCo|bMARS]C@FVioPLXDUEP{

>  <Molecule Name>
BTM05444

>  <Molecule Name 2>
BTM05444

>  <InChI>
InChI=1S/C6H12O9S/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1

>  <InChiKey>
JQZRNAMDPROKPU-ARQDHWQXSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1COS(O)(=O)=O)O)O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O9S

>  <Major_Isotope_Mass>
260.020203

>  <ALogP>
-2.6124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05444

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 O -0.1363 0.536 0.0 0
M  V30 11 C -1.1214 0.8848 0.0 0
M  V30 12 O 0.6386 -2.1636 0.0 0
M  V30 13 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 14 O -0.3783 1.554 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 O -0.9016 -3.4249 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 7 11
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 11 14
M  V30 14 1 13 15 CFG=1
M  V30 15 1 15 16
M  V30 16 1 9 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpPTmV|@HrRPzJQP{BLmUUUUDhfSbL`@ !B`@e^O~i`gqg@ImKPaDl@tR[@[~kQwxc|f\CPSQbl

>  <Molecule Name>
BTM05445

>  <Molecule Name 2>
BTM05445

>  <InChI>
InChI=1S/C6H12O9S/c7-1-3-4(9)5(15-16(11,12)13)6(10,2-8)14-3/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1

>  <InChiKey>
RUQNPPDZSLVOIW-ARQDHWQXSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)OS(O)(=O)=O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O9S

>  <Major_Isotope_Mass>
260.020203

>  <ALogP>
-2.6124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05445

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.1214 0.8848 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 13 O -1.941 0.0971 0.0 0
M  V30 14 C -2.5771 -0.7318 0.0 0
M  V30 15 O 0.4307 -3.1418 0.0 0
M  V30 16 O -2.9839 0.1816 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aAJ@HHpPRcN|@HrRPzJJZ[RTmUUUUDiFKbe@@ !Bkc~_nPCQS]ARc|@Y_]\DUH{_uCl?tViopLYMcuS[

>  <Molecule Name>
BTM05446

>  <Molecule Name 2>
BTM05446

>  <InChI>
InChI=1S/C6H12O9S/c7-1-3-4(15-16(11,12)13)5(9)6(10,2-8)14-3/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1

>  <InChiKey>
WCABFXZNPAFAIY-ARQDHWQXSA-N

>  <SMILES>
O1[C@@]([C@H]([C@@H]([C@H]1CO)OS(O)(=O)=O)O)(CO)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H12O9S

>  <Major_Isotope_Mass>
260.020203

>  <ALogP>
-2.6124

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05446

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
23081

>  <Precursor_SMILE>
O1[C@@]([C@H]([C@@H]([C@H]1CO)O)O)(CO)O

>  <Precursor_InChI>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

>  <Precursor_InChIKey>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

>  <Precursor_Major_Isotope_Mass>
180.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.4999 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 1.732 -1.5 0.0 0 CFG=2
M  V30 4 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 5 C 1.732 -0.5 0.0 0 CFG=2
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 1.732 -3.5 0.0 0
M  V30 8 C 3.4641 -3.4999 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0 CFG=2
M  V30 12 C 2.598 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 0.0 -3.5 0.0 0
M  V30 15 O 3.4641 1.5 0.0 0
M  V30 16 C 1.732 1.5 0.0 0
M  V30 17 C -0.866 0.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C 3.4641 2.5 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C 4.3301 3.0 0.0 0
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 O 0.866 2.9999 0.0 0
M  V30 27 O -2.598 0.0 0.0 0
M  V30 28 N -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O 5.1961 2.5 0.0 0
M  V30 31 O 4.3301 4.0 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 3 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 4 8 CFG=1
M  V30 8 1 5 9 CFG=1
M  V30 9 1 5 10
M  V30 10 1 11 6
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 2 23 29
M  V30 29 2 24 30
M  V30 30 1 24 31
M  V30 31 1 25 32
M  V30 32 1 7 11
M  V30 33 1 21 25
M  V30 34 1 23 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 4 5 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`TXE@@M`AGLieckgolbbbbbJRbfTRTrbTSBaPsVsUUUUUUUTruTP`lDPeD@@ !B_`BH?M\BbKu~@Gx@u{u~Ox`BupJHoWx@_`@H?G{_upJH@hb}uwwp_Wx@_`BH?G{_oc?W?Hc|bOq~@Hb}bKt

>  <Molecule Name>
BTM05447

>  <Molecule Name 2>
BTM05447

>  <InChI>
InChI=1S/C21H31NO10/c1-8-3-9(2)15(25)11(4-8)12(5-10-6-13(23)22-14(24)7-10)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h8-12,16-19,21,26-28H,3-7H2,1-2H3,(H,29,30)(H,22,23,24)/t8-,9-,11-,12+,16?,17?,18?,19?,21?/m0/s1

>  <InChiKey>
HQMKLAIJLFXQSB-HNPMQBKDSA-N

>  <SMILES>
[C@@H]1(C[C@@H](C([C@@H](C1)[C@@H](CC2CC(NC(C2)=O)=O)OC3OC(C(O)=O)C(C(C3O)O)O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C21H31NO10

>  <Major_Isotope_Mass>
457.194796

>  <ALogP>
-2.7501

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05447

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPHMISFOHDHNIV-FSZOTQKASA-N

>  <Precursor_SMILE>
[C@@H]1(C[C@@H](C([C@@H](C1)[C@@H](CC2CC(NC(C2)=O)=O)O)=O)C)C

>  <Precursor_InChI>
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1

>  <Precursor_InChIKey>
YPHMISFOHDHNIV-FSZOTQKASA-N

>  <Precursor_Major_Isotope_Mass>
281.1627

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 O 1.598 1.0 0.0 0
M  V30 3 O 3.598 1.0 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 2.598 2.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=1
M  V30 7 C 1.732 -1.5 0.0 0 CFG=1
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 C 0.866 -2.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 O 3.4641 -1.4999 0.0 0
M  V30 13 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 14 C 0.866 -3.0 0.0 0 CFG=2
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 3.4641 -3.4999 0.0 0
M  V30 19 C 0.0 -3.5 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 O -2.598 0.0 0.0 0
M  V30 23 N -1.732 -1.4999 0.0 0
M  V30 24 O -0.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18 CFG=1
M  V30 18 1 14 19 CFG=3
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 1 14 17
M  V30 25 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasar@FpQ`fj}@DYIH]EDheMDeXkAJuZjjZjjfZIRLaeY@@ !B|wbt^Hb}u{vH@gx@bKwW@h`BbOsWoWx@_`A~@Ha}b@KW@h`Bb@JH@gx@bGvHoP

>  <Molecule Name>
BTM05448

>  <Molecule Name 2>
BTM05448

>  <InChI>
InChI=1S/C15H23NO7S/c1-8-3-9(2)15(19)11(4-8)12(23-24(20,21)22)5-10-6-13(17)16-14(18)7-10/h8-12H,3-7H2,1-2H3,(H,16,17,18)(H,20,21,22)/t8-,9-,11-,12+/m0/s1

>  <InChiKey>
NIGMBDYAZGTGRY-FSZOTQKASA-N

>  <SMILES>
[C@@H]1(C[C@@H](C([C@@H](C1)[C@@H](CC2CC(NC(C2)=O)=O)OS(O)(=O)=O)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H23NO7S

>  <Major_Isotope_Mass>
361.119523

>  <ALogP>
-1.1542

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05448

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YPHMISFOHDHNIV-FSZOTQKASA-N

>  <Precursor_SMILE>
[C@@H]1(C[C@@H](C([C@@H](C1)[C@@H](CC2CC(NC(C2)=O)=O)O)=O)C)C

>  <Precursor_InChI>
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1

>  <Precursor_InChIKey>
YPHMISFOHDHNIV-FSZOTQKASA-N

>  <Precursor_Major_Isotope_Mass>
281.1627

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.4318 0.0 0
M  V30 2 C 5.4549 -1.4659 0.0 0 CFG=1
M  V30 3 C 5.9032 -3.1389 0.0 0
M  V30 4 N 6.4208 -1.2071 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 6 C 6.8691 -2.8801 0.0 0
M  V30 7 C 7.128 -1.9142 0.0 0
M  V30 8 C 6.162 -0.2411 0.0 0
M  V30 9 N 4.3301 0.0 0.0 0
M  V30 10 C 7.5762 -3.5872 0.0 0
M  V30 11 C 8.0939 -1.6553 0.0 0
M  V30 12 O 6.662 0.6248 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 S 7.3174 -4.5531 0.0 0
M  V30 15 O 8.3527 -0.6894 0.0 0
M  V30 16 O 8.801 -2.3625 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 8.0245 -5.2602 0.0 0
M  V30 20 C 9.7669 -2.1036 0.0 0
M  V30 21 N 1.732 -0.5 0.0 0
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 N 7.7657 -6.2262 0.0 0
M  V30 24 N 8.9905 -5.0014 0.0 0
M  V30 25 O 10.474 -2.8107 0.0 0
M  V30 26 C 10.0257 -1.1377 0.0 0
M  V30 27 O 1.732 -1.5 0.0 0
M  V30 28 N 3.407 1.5877 0.0 0
M  V30 29 C 1.789 1.5877 0.0 0
M  V30 30 C 8.4728 -6.9333 0.0 0
M  V30 31 N 9.6976 -5.7085 0.0 0
M  V30 32 C 9.2493 -4.0355 0.0 0
M  V30 33 C 11.4399 -2.5519 0.0 0
M  V30 34 O 9.3186 -0.4306 0.0 0
M  V30 35 C 10.9917 -0.8789 0.0 0
M  V30 36 C 0.866 -2.0 0.0 0
M  V30 37 C 3.098 2.5388 0.0 0
M  V30 38 S 2.098 2.5388 0.0 0
M  V30 39 O 8.214 -7.8992 0.0 0
M  V30 40 C 9.4387 -6.6744 0.0 0
M  V30 41 C 12.1471 -3.259 0.0 0
M  V30 42 C 11.6988 -1.586 0.0 0
M  V30 43 O 11.2505 0.0869 0.0 0
M  V30 44 N 3.6858 3.3478 0.0 0
M  V30 45 O 10.1458 -7.3815 0.0 0
M  V30 46 O 11.8882 -4.225 0.0 0
M  V30 47 O 13.113 -3.0002 0.0 0
M  V30 48 O 12.6647 -1.3272 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 2 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 1 25 33
M  V30 33 1 26 34
M  V30 34 1 26 35
M  V30 35 1 27 36
M  V30 36 2 28 37
M  V30 37 1 29 38
M  V30 38 2 30 39
M  V30 39 1 30 40
M  V30 40 1 33 41
M  V30 41 1 33 42
M  V30 42 1 35 43
M  V30 43 1 37 44
M  V30 44 2 40 45
M  V30 45 2 41 46
M  V30 46 1 41 47
M  V30 47 1 42 48
M  V30 48 1 5 8
M  V30 49 2 6 7
M  V30 50 1 31 40
M  V30 51 1 35 42
M  V30 52 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`rqKL@LABfnmgm]GO@aehVUS[W_P@bpHiBLdTRbRRRfbvbbbTRbTRRafqTQGECCwJLiMMUUTtsTsUSUULuTmSTaABIAd` !BbKvwoWx?@Gy~_}\C@GzdiM^}oc~dzrAyu?pHw]]}^a~diM^}oc|`^Wd`u?q~O?@}UwuzGwPxsxkWo]^}bKt~Os^BOg|`^\NhG`CW_Gx?BMuW_U]}baCWoTb|Oc|~Op

>  <Molecule Name>
BTM05449

>  <Molecule Name 2>
BTM05449

>  <InChI>
InChI=1S/C24H26N8O13S3/c1-31-24(28-16(37)17(38)29-31)48-4-6-3-46-19-9(27-15(36)8(30-43-2)7-5-47-23(25)26-7)18(39)32(19)10(6)21(42)45-22-13(35)11(33)12(34)14(44-22)20(40)41/h5,9,11-14,19,22,33-35H,3-4H2,1-2H3,(H2,25,26)(H,27,36)(H,29,38)(H,40,41)/b30-8-/t9-,11?,12?,13?,14?,19-,22?/m1/s1

>  <InChiKey>
POUWOUPQEPEBBE-CAJLALHSSA-N

>  <SMILES>
[C@H]12N(C(=O)[C@H]1NC(/C(/C=3N=C(N)SC3)=N\OC)=O)C(=C(CS2)CSC4=NC(C(NN4C)=O)=O)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26N8O13S3

>  <Major_Isotope_Mass>
730.078146

>  <ALogP>
-1.7809

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05449

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(O)=O)CSC3=NC(C(NN3C)=O)=O)NC(\C(\C=4N=C(N)SC4)=N/OC)=O

>  <Precursor_InChI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

>  <Precursor_InChIKey>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_Major_Isotope_Mass>
554.046

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -3.6477 0.0 0
M  V30 2 C 8.1824 -2.1988 0.0 0 CFG=1
M  V30 3 C 8.8548 -4.7084 0.0 0
M  V30 4 N 9.6313 -1.8106 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0 CFG=1
M  V30 6 C 10.3037 -4.3202 0.0 0
M  V30 7 C 10.692 -2.8713 0.0 0
M  V30 8 C 9.2431 -0.3617 0.0 0
M  V30 9 N 6.4951 0.0 0.0 0
M  V30 10 C 11.3644 -5.3808 0.0 0
M  V30 11 C 12.1408 -2.483 0.0 0
M  V30 12 O 9.9931 0.9372 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 S 10.9762 -6.8297 0.0 0
M  V30 15 O 13.2015 -3.5437 0.0 0
M  V30 16 O 12.5291 -1.0342 0.0 0
M  V30 17 O 5.1961 -2.25 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C 12.0368 -7.8904 0.0 0
M  V30 20 N 2.598 -0.75 0.0 0
M  V30 21 C 3.8971 1.5 0.0 0
M  V30 22 N 11.6486 -9.3393 0.0 0
M  V30 23 N 13.4857 -7.5021 0.0 0
M  V30 24 O 2.598 -2.25 0.0 0
M  V30 25 N 5.1106 2.3816 0.0 0
M  V30 26 C 2.6835 2.3816 0.0 0
M  V30 27 C 12.7093 -10.3999 0.0 0
M  V30 28 N 14.5464 -8.5628 0.0 0
M  V30 29 C 13.8739 -6.0533 0.0 0
M  V30 30 C 1.299 -3.0 0.0 0
M  V30 31 C 4.6471 3.8082 0.0 0
M  V30 32 S 3.1471 3.8082 0.0 0
M  V30 33 O 12.321 -11.8488 0.0 0
M  V30 34 C 14.1581 -10.0117 0.0 0
M  V30 35 N 5.5287 5.0217 0.0 0
M  V30 36 O 15.2188 -11.0723 0.0 0
M  V30 37 C 4.9186 6.3921 0.0 0
M  V30 38 O 5.8003 7.6056 0.0 0
M  V30 39 C 3.4269 6.5488 0.0 0
M  V30 40 C 5.1902 8.9759 0.0 0
M  V30 41 O 2.5452 5.3353 0.0 0
M  V30 42 C 2.8167 7.9192 0.0 0
M  V30 43 C 6.0719 10.1894 0.0 0
M  V30 44 C 3.6984 9.1327 0.0 0
M  V30 45 O 1.325 8.076 0.0 0
M  V30 46 O 7.5637 10.0326 0.0 0
M  V30 47 O 5.4618 11.5597 0.0 0
M  V30 48 O 3.0883 10.503 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 27 34
M  V30 34 1 31 35
M  V30 35 2 34 36
M  V30 36 1 35 37
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 40 44
M  V30 44 1 42 45
M  V30 45 2 43 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 5 8
M  V30 49 2 6 7
M  V30 50 1 28 34
M  V30 51 1 31 32
M  V30 52 1 42 44
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`rqKL@LALjfamd]GO@n`\ZQS[W_P@bpH~BLdTRbRRRfblTRbTRReJtRbfTQGECFtKwtnmUUTtsSMSULtuUUMSTaABI@d` !BbKvwoWx?@Gy~_}\C@GxdIC^}oc|dFrAyMwpHO]]}^a|dIC^}HGeyHC]|_c}zGwPxsxhwoS^}BKt`^\LhG`@w_Gx?ba@woXCV]H^JDHCV\}b@ugRGbaBJDMTo`MZ@u`

>  <Molecule Name>
BTM05450

>  <Molecule Name 2>
BTM05450

>  <InChI>
InChI=1S/C24H26N8O13S3/c1-31-24(27-16(37)17(38)29-31)48-4-6-3-46-20-9(19(39)32(20)10(6)21(40)41)26-15(36)8(30-44-2)7-5-47-23(25-7)28-18-13(35)11(33)12(34)14(45-18)22(42)43/h5,9,11-14,18,20,33-35H,3-4H2,1-2H3,(H,25,28)(H,26,36)(H,29,38)(H,40,41)(H,42,43)/b30-8-/t9-,11?,12?,13?,14?,18?,20-/m1/s1

>  <InChiKey>
IYMXCJGPAXRRRN-LQVBPVQYSA-N

>  <SMILES>
[C@H]12N(C(=O)[C@H]1NC(/C(/C=3N=C(NC4OC(C(O)C(O)C4O)C(O)=O)SC3)=N\OC)=O)C(=C(CS2)CSC5=NC(C(NN5C)=O)=O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H26N8O13S3

>  <Major_Isotope_Mass>
730.078146

>  <ALogP>
-1.4766

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05450

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(O)=O)CSC3=NC(C(NN3C)=O)=O)NC(\C(\C=4N=C(N)SC4)=N/OC)=O

>  <Precursor_InChI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

>  <Precursor_InChIKey>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_Major_Isotope_Mass>
554.046

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.3174 -4.5531 0.0 0 CHG=1
M  V30 2 C 8.0245 -5.2602 0.0 0
M  V30 3 C 7.5762 -3.5872 0.0 0
M  V30 4 C 6.3515 -4.8119 0.0 0
M  V30 5 N 7.7657 -6.2262 0.0 0
M  V30 6 N 8.9905 -5.0014 0.0 0
M  V30 7 C 6.8691 -2.8801 0.0 0
M  V30 8 C 8.4728 -6.9333 0.0 0
M  V30 9 N 9.6976 -5.7085 0.0 0
M  V30 10 C 9.2493 -4.0355 0.0 0
M  V30 11 C 7.128 -1.9142 0.0 0
M  V30 12 C 5.9032 -3.1389 0.0 0
M  V30 13 O 8.214 -7.8992 0.0 0
M  V30 14 C 9.4387 -6.6744 0.0 0
M  V30 15 N 6.4208 -1.2071 0.0 0
M  V30 16 C 8.0939 -1.6553 0.0 0
M  V30 17 S 5.1961 -2.4318 0.0 0
M  V30 18 O 10.1458 -7.3815 0.0 0
M  V30 19 C 6.162 -0.2411 0.0 0
M  V30 20 C 5.4549 -1.4659 0.0 0 CFG=2
M  V30 21 O 8.801 -2.3625 0.0 0
M  V30 22 O 8.3527 -0.6894 0.0 0
M  V30 23 O 6.662 0.6248 0.0 0
M  V30 24 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 25 N 4.3301 0.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 O 3.4641 -1.5 0.0 0
M  V30 28 C 2.598 0.0 0.0 0
M  V30 29 N 1.732 -0.5 0.0 0
M  V30 30 C 2.598 1.0 0.0 0
M  V30 31 O 1.732 -1.5 0.0 0
M  V30 32 N 3.407 1.5877 0.0 0
M  V30 33 C 1.789 1.5877 0.0 0
M  V30 34 C 0.866 -2.0 0.0 0
M  V30 35 C 3.098 2.5388 0.0 0
M  V30 36 S 2.098 2.5388 0.0 0
M  V30 37 N 3.6858 3.3478 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 20 15
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 19 23
M  V30 23 1 24 19
M  V30 24 1 24 25 CFG=3
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 30 33
M  V30 33 1 31 34
M  V30 34 2 32 35
M  V30 35 1 33 36
M  V30 36 1 35 37
M  V30 37 1 9 14
M  V30 38 1 20 17 CFG=3
M  V30 39 1 20 24
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 20 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQQNLHBJAGAcobSHbjfeg`@`HHqB@IrRJKJJJFKJJFMJZIQIXRpKKKiGFijifjZYjYjYjjPrWR`vP !B_dAHoU^}R@IW@d`B_dA~PE^}bGu~@Dc|U?sH_Ky_b@I~PDA~_dAHOY]}YFm~PFQdXGez[vQdXGeyXGioCGbObfAy`v`^PHiP

>  <Molecule Name>
BTM05451

>  <Molecule Name 2>
BTM05451

>  <InChI>
InChI=1S/C19H20N8O7S3/c1-26-19(23-13(29)14(30)24-26)37(3)6-7-4-35-16-10(15(31)27(16)11(7)17(32)33)22-12(28)9(25-34-2)8-5-36-18(20)21-8/h5,10,16H,4,6H2,1-3H3,(H4-,20,21,22,24,28,30,32,33)/p+1/b25-9-/t10-,16-,37?/m1/s1

>  <InChiKey>
PWVCZMCJAQOOGB-ZEZDOMSLSA-O

>  <SMILES>
[C@H]12N(C(=O)[C@H]1NC(/C(/C=3N=C(N)SC3)=N\OC)=O)C(=C(CS2)C[S+](C4=NC(C(NN4C)=O)=O)C)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H21N8O7S3

>  <Major_Isotope_Mass>
569.069533

>  <ALogP>
-0.467

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05451

>  <Aromatic OH-glucuronidation>
Thioether S-methylation

>  <Reaction>
BTMR0214

>  <Enzyme(s)>
EC 2.1.1.96

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(O)=O)CSC3=NC(C(NN3C)=O)=O)NC(\C(\C=4N=C(N)SC4)=N/OC)=O

>  <Precursor_InChI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

>  <Precursor_InChIKey>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_Major_Isotope_Mass>
554.046

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -2.4318 0.0 0
M  V30 2 C 5.4549 -1.4659 0.0 0 CFG=1
M  V30 3 C 5.9032 -3.1389 0.0 0
M  V30 4 N 6.4208 -1.2071 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 6 C 6.8691 -2.8801 0.0 0
M  V30 7 C 7.128 -1.9142 0.0 0
M  V30 8 C 6.162 -0.2411 0.0 0
M  V30 9 N 4.3301 0.0 0.0 0
M  V30 10 C 7.5762 -3.5872 0.0 0
M  V30 11 C 8.0939 -1.6553 0.0 0
M  V30 12 O 6.662 0.6248 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 S 7.3174 -4.5531 0.0 0
M  V30 15 O 8.3527 -0.6894 0.0 0
M  V30 16 N 8.801 -2.3625 0.0 0
M  V30 17 O 3.4641 -1.5 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 C 8.0245 -5.2602 0.0 0
M  V30 20 C 9.7669 -2.1036 0.0 0
M  V30 21 N 1.732 -0.5 0.0 0
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 N 7.7657 -6.2262 0.0 0
M  V30 24 N 8.9905 -5.0014 0.0 0
M  V30 25 C 10.474 -2.8107 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 N 3.407 1.5877 0.0 0
M  V30 28 C 1.789 1.5877 0.0 0
M  V30 29 C 8.4728 -6.9333 0.0 0
M  V30 30 N 9.6976 -5.7085 0.0 0
M  V30 31 C 9.2493 -4.0355 0.0 0
M  V30 32 O 10.2152 -3.7767 0.0 0
M  V30 33 O 11.4399 -2.5519 0.0 0
M  V30 34 C 0.866 -2.0 0.0 0
M  V30 35 C 3.098 2.5388 0.0 0
M  V30 36 S 2.098 2.5388 0.0 0
M  V30 37 O 8.214 -7.8992 0.0 0
M  V30 38 C 9.4387 -6.6744 0.0 0
M  V30 39 N 3.6858 3.3478 0.0 0
M  V30 40 O 10.1458 -7.3815 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 2 25 32
M  V30 32 1 25 33
M  V30 33 1 26 34
M  V30 34 2 27 35
M  V30 35 1 28 36
M  V30 36 2 29 37
M  V30 37 1 29 38
M  V30 38 1 35 39
M  V30 39 2 38 40
M  V30 40 1 5 8
M  V30 41 2 6 7
M  V30 42 1 30 38
M  V30 43 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ea]YAL@LAOBfnekf]G@io`R^P@bpHqBLdTRbRRRfbvbbRbTTRRgIGECEuJNMUUTtsTsUMSSMLtaABIAd` !BbKvwoWx?@Gy~_}\C@GxdIC^}oc|dFrAyMwpHO]]}^a|dIC^}oc|`^Wd`Mwq~O}]}^a}tNL~JM{twoPb}MpJ~OrAypr`^@C]|_c~JDC^}

>  <Molecule Name>
BTM05452

>  <Molecule Name 2>
BTM05452

>  <InChI>
InChI=1S/C20H21N9O8S3/c1-28-20(25-15(34)16(35)26-28)40-5-7-4-38-18-11(17(36)29(18)12(7)14(33)22-3-9(30)31)24-13(32)10(27-37-2)8-6-39-19(21)23-8/h6,11,18H,3-5H2,1-2H3,(H2,21,23)(H,22,33)(H,24,32)(H,26,35)(H,30,31)/b27-10-/t11-,18-/m1/s1

>  <InChiKey>
AVHUFROUHOSMKA-NALFPPAOSA-N

>  <SMILES>
[C@H]12N(C(=O)[C@H]1NC(/C(/C=3N=C(N)SC3)=N\OC)=O)C(=C(CS2)CSC4=NC(C(NN4C)=O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H21N9O8S3

>  <Major_Isotope_Mass>
611.067522

>  <ALogP>
-0.8153

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05452

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(O)=O)CSC3=NC(C(NN3C)=O)=O)NC(\C(\C=4N=C(N)SC4)=N/OC)=O

>  <Precursor_InChI>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

>  <Precursor_InChIKey>
VAAUVRVFOQPIGI-SPQHTLEESA-N

>  <Precursor_Major_Isotope_Mass>
554.046

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.0 0.0 0
M  V30 2 C 12.9903 0.9999 0.0 0
M  V30 3 N 13.8564 1.4999 0.0 0
M  V30 4 C 12.1243 1.4999 0.0 0
M  V30 5 C 13.8564 2.4999 0.0 0
M  V30 6 N 11.2583 0.9999 0.0 0
M  V30 7 C 12.1243 2.4999 0.0 0
M  V30 8 N 12.9903 2.9999 0.0 0
M  V30 9 N 14.7224 2.9999 0.0 0
M  V30 10 C 11.2583 0.0 0.0 0
M  V30 11 C 10.3923 1.4999 0.0 0 CFG=1
M  V30 12 N 11.2583 2.9999 0.0 0
M  V30 13 C 14.7224 3.9999 0.0 0
M  V30 14 O 12.1243 -0.5 0.0 0
M  V30 15 C 10.3923 2.4999 0.0 0
M  V30 16 C 9.5262 0.9999 0.0 0
M  V30 17 O 15.5884 4.4999 0.0 0
M  V30 18 C 13.8564 4.4999 0.0 0
M  V30 19 N 8.6602 1.4999 0.0 0
M  V30 20 C 15.5884 5.4999 0.0 0
M  V30 21 O 12.9903 3.9999 0.0 0
M  V30 22 C 13.8564 5.4999 0.0 0
M  V30 23 C 7.7942 0.9999 0.0 0
M  V30 24 C 16.4544 5.9999 0.0 0
M  V30 25 C 14.7224 5.9999 0.0 0
M  V30 26 O 12.9903 5.9999 0.0 0
M  V30 27 C 6.9282 1.4999 0.0 0
M  V30 28 C 7.7942 0.0 0.0 0
M  V30 29 O 17.3205 5.4999 0.0 0
M  V30 30 O 16.4544 6.9999 0.0 0
M  V30 31 O 14.7224 6.9999 0.0 0
M  V30 32 C 6.0621 0.9999 0.0 0
M  V30 33 C 6.9282 -0.5 0.0 0
M  V30 34 C 6.0621 0.0 0.0 0
M  V30 35 C 5.1961 -0.5 0.0 0
M  V30 36 O 5.1961 -1.4999 0.0 0
M  V30 37 N 4.3301 0.0 0.0 0
M  V30 38 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 39 C 3.4641 -1.5 0.0 0
M  V30 40 C 2.598 0.0 0.0 0
M  V30 41 O 2.598 -1.9999 0.0 0
M  V30 42 O 4.3301 -2.0 0.0 0
M  V30 43 C 1.732 -0.5 0.0 0
M  V30 44 C 0.866 0.0 0.0 0
M  V30 45 O 0.866 1.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 11 6
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16 CFG=3
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 2 32 34
M  V30 34 1 34 35
M  V30 35 2 35 36
M  V30 36 1 35 37
M  V30 37 1 38 37 CFG=3
M  V30 38 1 38 39
M  V30 39 1 38 40
M  V30 40 2 39 41
M  V30 41 1 39 42
M  V30 42 1 40 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 7 8
M  V30 47 1 12 15
M  V30 48 1 22 25
M  V30 49 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 11 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egX~K@@DJNAMDbPK@bickglQYS[\bbTTTVRfaRbTrbbrnTrbbJcGFcePpLKSMUSUUUTCPDuSTuP`iJT@@ !B_c?WoXb}_c~H@gx?bKwWoWx@bKvHo]\Bb@I~Ox`B_`CWoXb}u?q~O}_|b@I~@M^}u{vHoWx@b@KW@m\Bb@JH@gx@b@I~@Hb}b@I~@Hb}u?rH?H`BbKu~Ox`B

>  <Molecule Name>
BTM05453

>  <Molecule Name 2>
BTM05453

>  <InChI>
InChI=1S/C26H31N7O13/c34-9-33-12(7-27-11-3-1-10(2-4-11)21(40)29-13(24(42)43)5-6-14(35)36)8-28-20-15(33)22(41)31-26(30-20)32-23-18(39)16(37)17(38)19(46-23)25(44)45/h1-4,9,12-13,16-19,23,27,37-39H,5-8H2,(H,29,40)(H,35,36)(H,42,43)(H,44,45)(H3,28,30,31,32,41)/t12-,13+,16?,17?,18?,19?,23?/m1/s1

>  <InChiKey>
CURIVHOITCQKLT-ITTNELMQSA-N

>  <SMILES>
O=C1N=C(NC=2NC[C@H](N(C21)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)NC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H31N7O13

>  <Major_Isotope_Mass>
649.197984

>  <ALogP>
-2.7184

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05453

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VVIAGPKUTFNRDU-OLZOCXBDSA-N

>  <Precursor_SMILE>
O=C1N=C(NC=2NC[C@H](N(C21)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N

>  <Precursor_InChI>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1

>  <Precursor_InChIKey>
VVIAGPKUTFNRDU-OLZOCXBDSA-N

>  <Precursor_Major_Isotope_Mass>
473.1658

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5846 2.5057 0.0 0
M  V30 2 C 4.7841 1.5258 0.0 0
M  V30 3 C 4.0353 0.8631 0.0 0 CFG=2
M  V30 4 C 5.7325 1.2086 0.0 0
M  V30 5 O 3.0417 0.9761 0.0 0
M  V30 6 C 4.2348 -0.1167 0.0 0 CFG=2
M  V30 7 C 5.8527 0.1541 0.0 0
M  V30 8 C 2.6271 0.0661 0.0 0
M  V30 9 C 3.3645 -0.6093 0.0 0
M  V30 10 C 5.1832 -0.4339 0.0 0 CFG=1
M  V30 11 C 5.2991 0.715 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 3.5108 -1.631 0.0 0
M  V30 14 C 5.2348 -1.4648 0.0 0 CFG=1
M  V30 15 C 6.2762 0.3263 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 1.6917 -1.4991 0.0 0
M  V30 18 C 2.5368 -2.0337 0.0 0
M  V30 19 C 4.4208 -2.0456 0.0 0
M  V30 20 N 6.3372 -0.6797 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C 7.2498 -1.0886 0.0 0
M  V30 23 O -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 C -1.732 -0.4999 0.0 0
M  V30 26 O 0.866 -2.0 0.0 0
M  V30 27 C -0.866 -1.9999 0.0 0
M  V30 28 C -2.598 0.0 0.0 0
M  V30 29 C -1.732 -1.4999 0.0 0
M  V30 30 O -0.866 -2.9999 0.0 0
M  V30 31 O -2.598 1.0 0.0 0
M  V30 32 O -3.4641 -0.4999 0.0 0
M  V30 33 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 1 6 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 14 10
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20 CFG=3
M  V30 20 1 16 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 10 7 CFG=1
M  V30 34 2 8 9
M  V30 35 1 14 19
M  V30 36 1 15 20
M  V30 37 1 17 18
M  V30 38 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 6 10 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehVXI@@L`BOFikgo`\bbbRdrRTTVjfTTrbXdxDlR\rBbVNZjj`jBjjjijJHaATJRVP@ !BoYi~KKuEK@r}VkuZxyr~KKuEOQi~KKvZoYi?_kqZoYj~KGuE_TV~KCfCoQi|Vkxl_LU~sKvZ_Ei|VkuEobq~K@

>  <Molecule Name>
BTM05454

>  <Molecule Name 2>
BTM05454

>  <InChI>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15?,16?,17?,19?,20-,22?,23-/m0/s1

>  <InChiKey>
VLSHIBYUEOPPRX-BIMXDJGMSA-N

>  <SMILES>
[C@@]123C=4C5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC4C[C@H]([C@@H]1CCC([C@@H]2O5)=O)N(CC3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H27NO9

>  <Major_Isotope_Mass>
461.168581

>  <ALogP>
-0.9542

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05454

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVLOADHCBXTIJK-YNHQPCIGSA-N

>  <Precursor_SMILE>
[C@@]123C=4C5=C(O)C=CC4C[C@H]([C@@H]1CCC([C@@H]2O5)=O)N(CC3)C

>  <Precursor_InChI>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1

>  <Precursor_InChIKey>
WVLOADHCBXTIJK-YNHQPCIGSA-N

>  <Precursor_Major_Isotope_Mass>
285.1364

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 1.732 1.4999 0.0 0
M  V30 20 O 1.732 -1.5 0.0 0
M  V30 21 O 0.866 0.0 0.0 0
M  V30 22 C 3.4641 2.5 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 C 0.0485 -0.4719 0.0 0 CFG=2
M  V30 25 C 2.598 3.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C -0.866 0.0 0.0 0
M  V30 28 C -1.2085 -2.1319 0.0 0 CFG=1
M  V30 29 C -2.0175 -0.7306 0.0 0 CFG=2
M  V30 30 N -1.104 -1.1374 0.0 0
M  V30 31 C -2.1866 -2.3398 0.0 0
M  V30 32 C -2.6866 -1.4738 0.0 0
M  V30 33 C -0.3359 -0.6939 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 24 21 CFG=3
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 28 26
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=1
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 9 11
M  V30 34 1 23 25
M  V30 35 1 29 30 CFG=1
M  V30 36 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 24 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXI@@K`DBNIMKLbdfyYm_fY]{VTQQhXzy{yjjjjjA`bjjhkCi[Py@@ !B^fKyXgq~nfuzXkq~~VI|ogim^fIzXgq~_Gyz[Wem_G{}_gim^fIz[Wem^Vu|_gim^juzxopq?@yzWHKz`kd@_`

>  <Molecule Name>
BTM05455

>  <Molecule Name 2>
BTM05455

>  <InChI>
InChI=1S/C23H31NO9/c1-24-13-7-8-14(24)10-15(9-13)32-22(30)16(12-5-3-2-4-6-12)11-31-23-19(27)17(25)18(26)20(33-23)21(28)29/h2-6,13-20,23,25-27H,7-11H2,1H3,(H,28,29)/t13-,14+,15+,16?,17?,18?,19?,20?,23?

>  <InChiKey>
WIFBYLWEGJIRPO-JUWFFQHRSA-N

>  <SMILES>
C(C(C=1C=CC=CC1)COC2OC(C(O)=O)C(C(C2O)O)O)(=O)O[C@@H]3C[C@H]4N([C@@H](C3)CC4)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H31NO9

>  <Major_Isotope_Mass>
465.199882

>  <ALogP>
-1.8427

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05455

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKUNBYITZUJHSG-SPUOUPEWSA-N

>  <Precursor_SMILE>
C(C(C=1C=CC=CC1)CO)(=O)O[C@@H]2C[C@H]3N([C@@H](C2)CC3)C

>  <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

>  <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

>  <Precursor_Major_Isotope_Mass>
289.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 0.0485 -0.4719 0.0 0 CFG=2
M  V30 17 C 2.598 3.0 0.0 0
M  V30 18 C 0.0 -1.4999 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C -1.2085 -2.1319 0.0 0 CFG=1
M  V30 21 C -2.0175 -0.7306 0.0 0 CFG=2
M  V30 22 N -1.104 -1.1374 0.0 0
M  V30 23 C -2.1866 -2.3398 0.0 0
M  V30 24 C -2.6866 -1.4738 0.0 0
M  V30 25 C -0.3359 -0.6939 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 16 13 CFG=3
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 20 18
M  V30 20 1 21 19
M  V30 21 1 20 22 CFG=1
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 15 17
M  V30 26 1 21 22 CFG=1
M  V30 27 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 16 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fi{`r@JpQ`fc@BLddNTTTRrtrTR\DmV}VjhFBJjjJqyYaT@ !Bt\qlInhCTwyL_nhCiPML_eM~z`OjONhCiPNe@tq~z`LZ?Qj|KODlmaht[IilqPA~

>  <Molecule Name>
BTM05456

>  <Molecule Name 2>
BTM05456

>  <InChI>
InChI=1S/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)/t13-,14+,15+,16?

>  <InChiKey>
GMLBHJMTVBLXLJ-SPUOUPEWSA-N

>  <SMILES>
C(C(C=1C=CC=CC1)COS(O)(=O)=O)(=O)O[C@@H]2C[C@H]3N([C@@H](C2)CC3)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C17H23NO6S

>  <Major_Isotope_Mass>
369.124608

>  <ALogP>
-0.2468

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05456

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RKUNBYITZUJHSG-SPUOUPEWSA-N

>  <Precursor_SMILE>
C(C(C=1C=CC=CC1)CO)(=O)O[C@@H]2C[C@H]3N([C@@H](C2)CC3)C

>  <Precursor_InChI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

>  <Precursor_InChIKey>
RKUNBYITZUJHSG-SPUOUPEWSA-N

>  <Precursor_Major_Isotope_Mass>
289.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.8923 4.848 0.0 0
M  V30 2 C 11.1423 3.549 0.0 0
M  V30 3 Cl 10.3923 4.848 0.0 0
M  V30 4 C 10.3923 2.25 0.0 0
M  V30 5 C 11.8923 2.25 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 7.7942 2.25 0.0 0
M  V30 8 C 9.0932 0.0 0.0 0
M  V30 9 C 6.4952 1.5 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 6.4952 0.0 0.0 0
M  V30 12 O 5.1961 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 4.6471 1.299 0.0 0
M  V30 16 C 3.1471 1.299 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 O 1.299 0.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 O -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.25 0.0 0
M  V30 22 C -2.598 -0.75 0.0 0
M  V30 23 O 1.299 -3.0 0.0 0
M  V30 24 C -1.299 -3.0 0.0 0
M  V30 25 C -3.8971 0.0 0.0 0
M  V30 26 C -2.598 -2.25 0.0 0
M  V30 27 O -1.299 -4.5 0.0 0
M  V30 28 O -3.8971 1.5 0.0 0
M  V30 29 O -5.1961 -0.75 0.0 0
M  V30 30 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 4 5
M  V30 31 1 10 11
M  V30 32 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`PID@M@hlfemck`HaBHrJSZIKIRJUQJJYQXDRJ]SUT@EUMUUTuD@@@ !BrU?`ES?~OS\w@ox@EwvW?@?|}wwW?Gx@u?qJDD@iu{u~@M_|m{u~`M\BbOrw?M^}_hA~@Gx?upKW@`

>  <Molecule Name>
BTM05457

>  <Molecule Name 2>
BTM05457

>  <InChI>
InChI=1S/C19H22Cl2O9/c1-18(2,30-9-5-3-8(4-6-9)10-7-19(10,20)21)17(27)29-16-13(24)11(22)12(23)14(28-16)15(25)26/h3-6,10-14,16,22-24H,7H2,1-2H3,(H,25,26)

>  <InChiKey>
GLUTXGWNWQGVOE-UHFFFAOYSA-N

>  <SMILES>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)(C)C)C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H22Cl2O9

>  <Major_Isotope_Mass>
464.064088

>  <ALogP>
1.1445

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05457

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPSRODZRAIWAKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl

>  <Precursor_InChI>
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)

>  <Precursor_InChIKey>
KPSRODZRAIWAKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.0319

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 14.4904 4.848 0.0 0
M  V30 2 C 13.7404 3.549 0.0 0
M  V30 3 Cl 12.9904 4.848 0.0 0
M  V30 4 C 12.9904 2.25 0.0 0 CFG=2
M  V30 5 C 14.4904 2.25 0.0 0
M  V30 6 C 11.6913 1.5 0.0 0
M  V30 7 C 10.3923 2.25 0.0 0
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 C 9.0933 1.5 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 9.0933 0.0 0.0 0
M  V30 12 O 7.7942 -0.75 0.0 0
M  V30 13 C 6.4952 0.0 0.0 0
M  V30 14 C 5.1961 -0.75 0.0 0
M  V30 15 C 7.2452 1.299 0.0 0
M  V30 16 C 5.7452 1.299 0.0 0
M  V30 17 O 5.1961 -2.25 0.0 0
M  V30 18 N 3.8971 0.0 0.0 0
M  V30 19 C 2.598 -0.75 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 O 1.299 1.5 0.0 0
M  V30 22 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 2 5
M  V30 5 1 4 6 CFG=3
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 4 5
M  V30 23 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}`Q@HzBVhHaDQdTftRVRdTjTpRRjj@Bjfihab`@ !BrU|PeS?~o]_W@gx@E{tW@o\B}{uW?M^}U?qt~?M{o`CWoU_|u{w~Ou_|

>  <Molecule Name>
BTM05458

>  <Molecule Name 2>
BTM05458

>  <InChI>
InChI=1S/C15H17Cl2NO4/c1-14(2,13(21)18-8-12(19)20)22-10-5-3-9(4-6-10)11-7-15(11,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,21)(H,19,20)

>  <InChiKey>
VXLFLCGDNFHFHJ-UHFFFAOYSA-N

>  <SMILES>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)NCC(O)=O)(C)C)C1)Cl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17Cl2NO4

>  <Major_Isotope_Mass>
345.053463

>  <ALogP>
2.1101

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05458

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KPSRODZRAIWAKH-UHFFFAOYSA-N

>  <Precursor_SMILE>
ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl

>  <Precursor_InChI>
InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)

>  <Precursor_InChIKey>
KPSRODZRAIWAKH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
288.0319

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 6.0621 1.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 7.7942 1.0 0.0 0
M  V30 8 O 5.1961 -1.4999 0.0 0
M  V30 9 O 4.3301 0.0 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 N 8.6602 1.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 8.6602 2.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 O 9.5262 2.9999 0.0 0
M  V30 16 C 7.7942 3.0 0.0 0
M  V30 17 N 1.732 -0.5 0.0 0
M  V30 18 C 9.5262 4.0 0.0 0
M  V30 19 O 6.9282 2.5 0.0 0
M  V30 20 C 7.7942 4.0 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 10.3923 4.5 0.0 0
M  V30 24 C 8.6602 4.4999 0.0 0
M  V30 25 O 6.9282 4.5 0.0 0
M  V30 26 C 2.598 -1.9999 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O 11.2583 4.0 0.0 0
M  V30 29 O 10.3923 5.5 0.0 0
M  V30 30 O 8.6602 5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 7 10
M  V30 31 1 20 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgPJ@EAxIrQ{O\DPdsKKzrlsZlleglDCEUUUUUMD@@ !B_c~Ho]]}bOq~Owx?_`BHo]]}u{vH@m\BbKu~@M^}bOsW?Gx?u?rHoWx@_`CWo]^}bOrH@h`BupKW?@

>  <Molecule Name>
BTM05459

>  <Molecule Name 2>
BTM05459

>  <InChI>
InChI=1S/C19H27ClN2O8/c1-3-22(4-2)7-8-29-19(28)11-6-5-10(9-12(11)20)21-17-15(25)13(23)14(24)16(30-17)18(26)27/h5-6,9,13-17,21,23-25H,3-4,7-8H2,1-2H3,(H,26,27)

>  <InChiKey>
SDVVIKNWASJPEV-UHFFFAOYSA-N

>  <SMILES>
C1=C(NC2OC(C(O)C(O)C2O)C(O)=O)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H27ClN2O8

>  <Major_Isotope_Mass>
446.145594

>  <ALogP>
1.0089

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05459

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDANGULDQQJODZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

>  <Precursor_InChIKey>
VDANGULDQQJODZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1135

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 4.5 0.0 0
M  V30 2 C 7.7942 3.75 0.0 0
M  V30 3 C 7.7942 2.25 0.0 0
M  V30 4 C 9.0932 4.5 0.0 0
M  V30 5 C 6.4951 1.5 0.0 0
M  V30 6 C 9.0932 1.5 0.0 0
M  V30 7 C 10.3923 3.75 0.0 0
M  V30 8 O 6.4951 0.0 0.0 0
M  V30 9 O 5.1961 2.25 0.0 0
M  V30 10 C 10.3923 2.25 0.0 0
M  V30 11 N 11.6913 4.5 0.0 0
M  V30 12 C 3.8971 1.5 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 N 2.598 -0.75 0.0 0 CHG=1
M  V30 15 C 3.8971 -1.5 0.0 0
M  V30 16 C 2.598 -2.25 0.0 0
M  V30 17 C 1.299 0.0 0.0 0
M  V30 18 O 3.8971 -2.9999 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 1.299 -3.0 0.0 0
M  V30 21 C 0.0 -0.75 0.0 0
M  V30 22 C 5.1961 -3.7499 0.0 0
M  V30 23 O 5.1961 0.75 0.0 0
M  V30 24 C 6.4951 -1.5 0.0 0
M  V30 25 C 5.1961 -5.2499 0.0 0
M  V30 26 C 6.4951 -2.9999 0.0 0
M  V30 27 O 7.7942 -0.75 0.0 0
M  V30 28 O 3.8971 -5.9999 0.0 0
M  V30 29 O 6.4951 -5.9999 0.0 0
M  V30 30 O 7.7942 -3.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 7 10
M  V30 31 1 24 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fgPJDEVxJKU{O\DQZ\bbbTRqRdTRRafTSI]gA@qUUUUUSQ@@@ !BbGu~Ox`Bu{vH_Xa}_c?W?Hc|bOsWo]_|u{wW?OM{mGoW_Wx@WqZUK}_|bOsW@m]}_`A~@Gx?upKW?@

>  <Molecule Name>
BTM05460

>  <Molecule Name 2>
BTM05460

>  <InChI>
InChI=1S/C19H27ClN2O8/c1-3-22(4-2,17-15(25)13(23)14(24)16(30-17)18(26)27)7-8-29-19(28)11-6-5-10(21)9-12(11)20/h5-6,9,13-17,23-25H,3-4,7-8H2,1-2H3,(H2-,21,26,27,28)/p+1

>  <InChiKey>
WPTBSZRNWVPPEU-UHFFFAOYSA-O

>  <SMILES>
C1=C(N)C=C(Cl)C(C(=O)OCC[N+](CC)(CC)C2OC(C(O)=O)C(C(C2O)O)O)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H28ClN2O8

>  <Major_Isotope_Mass>
447.153419

>  <ALogP>
-0.9012

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05460

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VDANGULDQQJODZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(N)C=C(Cl)C(C(=O)OCCN(CC)CC)=C1

>  <Precursor_InChI>
InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3

>  <Precursor_InChIKey>
VDANGULDQQJODZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
270.1135

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.2999 -3.002 0.0 0
M  V30 2 C 2.5998 -2.2515 0.0 0
M  V30 3 O 3.8997 -3.002 0.0 0
M  V30 4 C 2.5998 -0.7505 0.0 0
M  V30 5 C 5.1996 -2.2515 0.0 0
M  V30 6 C 3.8997 0.0 0.0 0
M  V30 7 C 1.2999 0.0 0.0 0
M  V30 8 C 5.1996 -0.7505 0.0 0
M  V30 9 C 6.4995 -3.002 0.0 0
M  V30 10 O 4.0194 1.6455 0.0 0
M  V30 11 C 1.2999 1.501 0.0 0
M  V30 12 C 6.4995 0.0 0.0 0
M  V30 13 C 7.7994 -2.2515 0.0 0
M  V30 14 C 5.1996 2.2515 0.0 0
M  V30 15 C 2.5998 2.2515 0.0 0
M  V30 16 C 0.0 2.2515 0.0 0
M  V30 17 C 7.7994 -0.7505 0.0 0
M  V30 18 O 6.4995 1.501 0.0 0
M  V30 19 C 5.1996 3.7525 0.0 0
M  V30 20 O 3.6604 1.212 0.0 0
M  V30 21 O 2.5998 3.7525 0.0 0
M  V30 22 O -1.2999 1.501 0.0 0
M  V30 23 C 0.0 3.7525 0.0 0
M  V30 24 C 7.7994 2.2515 0.0 0
M  V30 25 O 3.8997 4.503 0.0 0
M  V30 26 C 6.4995 4.503 0.0 0
M  V30 27 C 1.2999 4.503 0.0 0
M  V30 28 C -1.2999 4.503 0.0 0
M  V30 29 C 9.0993 1.501 0.0 0
M  V30 30 C 7.7994 3.7525 0.0 0
M  V30 31 O 6.4995 6.004 0.0 0
M  V30 32 C 1.2999 6.004 0.0 0
M  V30 33 C -1.2999 6.004 0.0 0
M  V30 34 O 9.0993 0.0 0.0 0
M  V30 35 O 10.3993 2.2515 0.0 0
M  V30 36 O 9.0993 4.503 0.0 0
M  V30 37 C 0.0 6.7545 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 2 28 33
M  V30 33 2 29 34
M  V30 34 1 29 35
M  V30 35 1 30 36
M  V30 36 2 32 37
M  V30 37 1 6 8
M  V30 38 1 13 17
M  V30 39 2 23 27
M  V30 40 1 26 30
M  V30 41 1 33 37
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejYPC@@@DIHlbjaghT\TfVYUV^Ymo[UghxLBZVfnAIZfB`iJZjhjAh``@@ !B_`qCzesj_`q~CEreWNiCzesj_g}~CGxL_`qCiUreP~kCzmsjP~i~Lusj_cM~CEpe_gQ\iUrePqk\zesj_cM~LtNe_`q~CEre

>  <Molecule Name>
BTM05461

>  <Molecule Name 2>
BTM05461

>  <InChI>
InChI=1S/C25H20O12/c26-16-10-5-1-3-7-14(10)34-23(32)12(16)9-13-20(11-6-2-4-8-15(11)35-24(13)33)36-25-19(29)17(27)18(28)21(37-25)22(30)31/h1-8,17-19,21,25-29H,9H2,(H,30,31)

>  <InChiKey>
NWDKJHWGRKOVAR-UHFFFAOYSA-N

>  <SMILES>
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(OC4OC(C(O)C(O)C4O)C(O)=O)C5=CC=CC=C5OC3=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H20O12

>  <Major_Isotope_Mass>
512.095476

>  <ALogP>
2.4742

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05461

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

>  <Precursor_SMILE>
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O

>  <Precursor_InChI>
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2

>  <Precursor_InChIKey>
DOBMPNYZJYQDGZ-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
336.0633

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.0297 9.486 0.0 0
M  V30 2 C 4.6396 8.0303 0.0 0
M  V30 3 C 5.7053 6.9646 0.0 0
M  V30 4 C 3.1838 7.6402 0.0 0
M  V30 5 C 5.3152 5.5088 0.0 0
M  V30 6 C 2.7938 6.1844 0.0 0
M  V30 7 C 3.8595 5.1187 0.0 0
M  V30 8 C 6.3809 4.4431 0.0 0
M  V30 9 C 3.4694 3.663 0.0 0 CFG=2
M  V30 10 C 5.9908 2.9874 0.0 0
M  V30 11 C 4.5351 2.5973 0.0 0 CFG=1
M  V30 12 C 2.0136 3.2729 0.0 0
M  V30 13 C 4.145 1.1415 0.0 0 CFG=1
M  V30 14 C 1.6235 1.8171 0.0 0
M  V30 15 C 2.6892 0.7514 0.0 0 CFG=2
M  V30 16 C 4.9658 -0.1224 0.0 0
M  V30 17 C 2.6104 -0.7535 0.0 0 CFG=2
M  V30 18 C 1.253 0.4802 0.0 0
M  V30 19 C 4.0174 -1.2936 0.0 0
M  V30 20 O 1.3197 -0.1344 0.0 0
M  V30 21 C 1.3464 -1.5743 0.0 0
M  V30 22 C 0.0 -0.7535 0.0 0
M  V30 23 C 0.238 -2.6492 0.0 0
M  V30 24 O -0.1075 -2.1498 0.0 0
M  V30 25 C -1.3052 0.0 0.0 0
M  V30 26 C -1.3052 -3.0142 0.0 0
M  V30 27 O -1.3052 1.5071 0.0 0
M  V30 28 C -2.6104 -0.7535 0.0 0
M  V30 29 C -1.3052 -4.5213 0.0 0
M  V30 30 C -2.6104 -2.2606 0.0 0
M  V30 31 O -3.9156 0.0 0.0 0
M  V30 32 O 0.0 -5.2749 0.0 0
M  V30 33 O -2.6104 -5.2749 0.0 0
M  V30 34 O -3.9156 -3.0142 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 17 21
M  V30 21 1 20 22
M  V30 22 3 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 28 31
M  V30 31 2 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 6 7
M  V30 35 1 11 10 CFG=1
M  V30 36 1 14 15
M  V30 37 1 17 19
M  V30 38 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVPA@@@Lnego`X\bbRfRfRfbTJTrbfTUCDbec`RVusUMUUUUWUUSUUTBIRFQqAH@ !BFyH[sWyhFyH[dgyhF|t[danRF|u~ZAnRFyI~ZH]ya{jQZCuTh`@[dcuTFyKgdRkxOUQhskvTYyDj~Bixe[l}UCuT

>  <Molecule Name>
BTM05462

>  <Molecule Name 2>
BTM05462

>  <InChI>
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,16-22,24,28-30H,4-12H2,2H3,(H,31,32)/t16-,17-,18+,19?,20?,21?,22?,24?,25+,26+/m1/s1

>  <InChiKey>
FYQIQFZLMGRGIY-ZLJBKAMKSA-N

>  <SMILES>
C=12[C@@H]3[C@H]([C@H]4[C@](CC3)([C@@](C#C)(OC5OC(C(C(C5O)O)O)C(O)=O)CC4)C)CCC1CC(CC2)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H34O8

>  <Major_Isotope_Mass>
474.225368

>  <ALogP>
-0.6355

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05462

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ICTXHFFSOAJUMG-SLHNCBLASA-N

>  <Precursor_SMILE>
C=12[C@@H]3[C@H]([C@H]4[C@](CC3)([C@@](C#C)(O)CC4)C)CCC1CC(CC2)=O

>  <Precursor_InChI>
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1

>  <Precursor_InChIKey>
ICTXHFFSOAJUMG-SLHNCBLASA-N

>  <Precursor_Major_Isotope_Mass>
298.1932

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 42 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 7.7942 0.9999 0.0 0
M  V30 9 C 6.9282 2.4999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 8.6602 1.4999 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 N 3.4641 1.5 0.0 0
M  V30 17 O 3.4641 -1.4999 0.0 0
M  V30 18 C 2.598 0.0 0.0 0
M  V30 19 N 8.6602 2.4999 0.0 0
M  V30 20 C 3.4641 2.5 0.0 0 CFG=2
M  V30 21 C 2.598 1.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 9.5262 2.9999 0.0 0
M  V30 24 C 2.598 3.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 O 0.866 -2.0 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -2.598 0.0 0.0 0
M  V30 34 C -1.732 -1.4999 0.0 0
M  V30 35 O -0.866 -2.9999 0.0 0
M  V30 36 O -2.598 1.0 0.0 0
M  V30 37 O -3.4641 -0.4999 0.0 0
M  V30 38 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=3
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 7 11
M  V30 39 1 14 19
M  V30 40 1 16 20
M  V30 41 2 18 21
M  V30 42 1 32 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efU\EH@BODi@aimgd\RZPICHhheEDddhlleiUDhieDpiXeyeDU}CAATUTuUSUUUMEMAd`@ !BbOq~@Hb}u?rH@h`Bu{u~@Gx@bKvHo]\BupJH@h`B_c~H@gx@bKvHoXa}u?rH?Gx?b@JH__C|_m~Ho]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM05463

>  <Molecule Name 2>
BTM05463

>  <InChI>
InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)/t10-,17?,18?,19?,21?,24?/m1/s1

>  <InChiKey>
GACUZKDACXKMSN-UZHGOAFMSA-N

>  <SMILES>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@H](C)CO3)C(OC5OC(C(O)C(O)C5O)C(O)=O)=O)=O)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H28FN3O10

>  <Major_Isotope_Mass>
537.175872

>  <ALogP>
0.2341

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05463

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-SNVBAGLBSA-N

>  <Precursor_SMILE>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@H](C)CO3)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-SNVBAGLBSA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 8.6602 1.4999 0.0 0
M  V30 6 C 6.9282 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 8.6602 2.4999 0.0 0
M  V30 10 O 6.9282 2.4999 0.0 0
M  V30 11 C 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 10.3923 1.4999 0.0 0
M  V30 14 C 9.5262 2.9999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 N 5.1961 1.5 0.0 0
M  V30 17 O 5.1961 -1.4999 0.0 0
M  V30 18 C 4.3301 0.0 0.0 0
M  V30 19 N 10.3923 2.4999 0.0 0
M  V30 20 C 5.1961 2.5 0.0 0 CFG=2
M  V30 21 C 4.3301 1.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0
M  V30 23 C 11.2583 2.9999 0.0 0
M  V30 24 C 4.3301 3.0 0.0 0
M  V30 25 O 3.4641 -1.5 0.0 0
M  V30 26 N 2.598 0.0 0.0 0
M  V30 27 C 1.732 -0.5 0.0 0
M  V30 28 C 0.866 0.0 0.0 0
M  V30 29 O 0.866 1.0 0.0 0
M  V30 30 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24 CFG=3
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 7 11
M  V30 31 1 14 19
M  V30 32 1 16 20
M  V30 33 2 18 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eghRJH@BODii@ack`ICHhheEDddhlleiThpiXeyeDUAATUTuUSTqSAd`@ !BbOq~@Hb}u?rH@h`Bu{u~@Gx@bKvHo]\BupJH@h`B_c~H@gx@bKvHoXa}u?rH?Gx?b@JH_X`B_`BH_P

>  <Molecule Name>
BTM05464

>  <Molecule Name 2>
BTM05464

>  <InChI>
InChI=1S/C20H23FN4O5/c1-11-10-30-19-16-12(7-14(21)17(19)24-5-3-23(2)4-6-24)18(28)13(9-25(11)16)20(29)22-8-15(26)27/h7,9,11H,3-6,8,10H2,1-2H3,(H,22,29)(H,26,27)/t11-/m1/s1

>  <InChiKey>
GOVBDVJQHWCZFQ-LLVKDONJSA-N

>  <SMILES>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@H](C)CO3)C(=O)NCC(O)=O)=O)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23FN4O5

>  <Major_Isotope_Mass>
418.165248

>  <ALogP>
1.1997

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05464

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GSDSWSVVBLHKDQ-SNVBAGLBSA-N

>  <Precursor_SMILE>
C=12C3=C(N4CCN(CC4)C)C(=CC1C(C(=CN2[C@H](C)CO3)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m1/s1

>  <Precursor_InChIKey>
GSDSWSVVBLHKDQ-SNVBAGLBSA-N

>  <Precursor_Major_Isotope_Mass>
361.1437

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 4.0 0.0 0
M  V30 2 N 3.4641 4.5 0.0 0 CHG=1
M  V30 3 O 3.4641 5.5 0.0 0 CHG=-1
M  V30 4 C 2.598 3.9999 0.0 0
M  V30 5 C 1.732 4.4999 0.0 0
M  V30 6 C 2.598 2.9999 0.0 0
M  V30 7 O 1.732 5.4999 0.0 0
M  V30 8 C 0.866 3.9999 0.0 0
M  V30 9 C 1.732 2.5 0.0 0
M  V30 10 C 0.866 6.0 0.0 0
M  V30 11 O 0.0 4.5 0.0 0
M  V30 12 C 0.866 2.9999 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 O 0.0 5.4999 0.0 0
M  V30 15 C 0.866 7.0 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C -0.866 6.0 0.0 0
M  V30 18 O 1.732 7.5 0.0 0
M  V30 19 C 0.0 7.5 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C -1.732 5.5 0.0 0
M  V30 23 C -0.866 7.0 0.0 0
M  V30 24 O 0.0 8.4999 0.0 0
M  V30 25 N 4.3301 2.0 0.0 0
M  V30 26 O 3.4641 -0.5 0.0 0
M  V30 27 N 1.732 -0.5 0.0 0
M  V30 28 O -1.732 4.5 0.0 0
M  V30 29 O -2.598 6.0 0.0 0
M  V30 30 O -1.732 7.5 0.0 0
M  V30 31 C 1.732 -1.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 2.598 -1.9999 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 3 20 25
M  V30 25 2 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 9 12
M  V30 35 1 19 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\\M@DHAe`DFEKHnimckhIP{HihhdheBeEELeEEYTIhdttDEESUUVsUTPDCb@ !BepIWOWy@epIH@e\}_hA~`I\BepIH@d`B_`BWOWy@e?s~W}]|epIH@ky@esuWOY\BrKu~PD`Be?rW?D`BepI~PGy@

>  <Molecule Name>
BTM05465

>  <Molecule Name 2>
BTM05465

>  <InChI>
InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)16(12(24)7-9)33-20-15(27)13(25)14(26)17(34-20)19(29)30/h5-7,13-15,17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+

>  <InChiKey>
RWMHEQOWOGCTNZ-BJMVGYQFSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)O)OC2OC(C(O)C(O)C2O)C(O)=O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23N3O11

>  <Major_Isotope_Mass>
481.133259

>  <ALogP>
0.2237

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05465

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Precursor_InChI>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

>  <Precursor_InChIKey>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_Major_Isotope_Mass>
305.1011

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4951 6.0 0.0 0
M  V30 2 N 5.1961 6.75 0.0 0 CHG=1
M  V30 3 O 5.1961 8.25 0.0 0 CHG=-1
M  V30 4 C 3.8971 6.0 0.0 0
M  V30 5 C 2.598 6.75 0.0 0
M  V30 6 C 3.8971 4.5 0.0 0
M  V30 7 O 2.598 8.25 0.0 0
M  V30 8 C 1.299 6.0 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 O 0.0 6.75 0.0 0
M  V30 11 C 1.299 4.5 0.0 0
M  V30 12 C 2.598 2.25 0.0 0
M  V30 13 C -1.299 6.0 0.0 0
M  V30 14 C 3.8971 1.5 0.0 0
M  V30 15 O -2.598 6.75 0.0 0
M  V30 16 C -1.299 4.5 0.0 0
M  V30 17 C 5.1961 2.25 0.0 0
M  V30 18 C 3.8971 0.0 0.0 0
M  V30 19 C -3.8971 5.9999 0.0 0
M  V30 20 O 0.0 3.7499 0.0 0
M  V30 21 C -2.598 3.75 0.0 0
M  V30 22 N 6.4951 3.0 0.0 0
M  V30 23 O 5.1961 -0.75 0.0 0
M  V30 24 N 2.598 -0.75 0.0 0
M  V30 25 C -5.1961 6.7499 0.0 0
M  V30 26 C -3.8971 4.5 0.0 0
M  V30 27 O -2.598 2.25 0.0 0
M  V30 28 C 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O -5.1961 8.25 0.0 0
M  V30 31 O -6.4951 6.0 0.0 0
M  V30 32 O -5.1961 3.75 0.0 0
M  V30 33 C 3.8971 -3.0 0.0 0
M  V30 34 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 3 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 19 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 29 34
M  V30 34 1 9 11
M  V30 35 1 21 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed\\M@DHJn`DFIGLfekgohIP{HihhmDlhheDhicEEdHhULtDDTuUVuUMTPDAb@ !BOwy}u{vHOw{|bGwWoXb}bC}~?Hc|bGwW@GxBm}}~@m_|bKwW_Xa}mpKWoX`@_osWwwx?_orH@m\@_kwWo]\@_`A~

>  <Molecule Name>
BTM05466

>  <Molecule Name 2>
BTM05466

>  <InChI>
InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+

>  <InChiKey>
QFIJKZUWSRMQEH-BJMVGYQFSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)OC2OC(C(O)C(O)C2O)C(O)=O)O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H23N3O11

>  <Major_Isotope_Mass>
481.133259

>  <ALogP>
0.2237

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05466

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Precursor_InChI>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

>  <Precursor_InChIKey>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_Major_Isotope_Mass>
305.1011

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 5.9999 0.0 0
M  V30 2 O 0.366 5.1339 0.0 0
M  V30 3 O 1.366 6.866 0.0 0
M  V30 4 O 1.732 5.4999 0.0 0
M  V30 5 O 0.0 6.4999 0.0 0
M  V30 6 C 1.732 4.5 0.0 0
M  V30 7 C 0.866 4.0 0.0 0
M  V30 8 C 2.598 3.9999 0.0 0
M  V30 9 O 0.0 4.5 0.0 0
M  V30 10 C 0.866 3.0 0.0 0
M  V30 11 N 3.4641 4.4999 0.0 0 CHG=1
M  V30 12 C 2.598 3.0 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 O 4.3301 3.9999 0.0 0
M  V30 15 O 3.4641 5.4999 0.0 0 CHG=-1
M  V30 16 C 1.732 1.4999 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 2.598 0.0 0.0 0
M  V30 20 N 4.3301 2.0 0.0 0
M  V30 21 O 3.4641 -0.5 0.0 0
M  V30 22 N 1.732 -0.5 0.0 0
M  V30 23 C 1.732 -1.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 2.598 -1.9999 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 2 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 3 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fekpJBEYkAFBBlxh@aTn{IIChhieLUDhXehruADCSVuT@ay@ !BmGos^x`Bu?rH_X`B_c}~@Hb}uwvH_Wx?_c?W@ha}b@I~@Ha}_`A~Oxc|bGu~@Hc|b@H

>  <Molecule Name>
BTM05467

>  <Molecule Name 2>
BTM05467

>  <InChI>
InChI=1S/C14H15N3O8S/c1-3-16(4-2)14(19)10(8-15)5-9-6-11(17(20)21)13(12(18)7-9)25-26(22,23)24/h5-7,18H,3-4H2,1-2H3,(H,22,23,24)/b10-5+

>  <InChiKey>
IMDQFONEHBOPCO-BJMVGYQFSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)O)OS(O)(=O)=O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H15N3O8S

>  <Major_Isotope_Mass>
385.057985

>  <ALogP>
1.6331

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05467

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Precursor_InChI>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

>  <Precursor_InChIKey>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_Major_Isotope_Mass>
305.1011

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 4.0 0.0 0
M  V30 2 N 3.4641 4.5 0.0 0 CHG=1
M  V30 3 O 3.4641 5.5 0.0 0 CHG=-1
M  V30 4 C 2.598 3.9999 0.0 0
M  V30 5 C 1.732 4.4999 0.0 0
M  V30 6 C 2.598 2.9999 0.0 0
M  V30 7 O 1.732 5.4999 0.0 0
M  V30 8 C 0.866 3.9999 0.0 0
M  V30 9 C 1.732 2.5 0.0 0
M  V30 10 C 0.866 6.0 0.0 0
M  V30 11 O 0.0 4.5 0.0 0
M  V30 12 C 0.866 2.9999 0.0 0
M  V30 13 C 1.732 1.4999 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 3.4641 1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 N 4.3301 2.0 0.0 0
M  V30 18 O 3.4641 -0.5 0.0 0
M  V30 19 N 1.732 -0.5 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 2.598 -1.9999 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 3 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fn}qPBHARACEQaJNrJZJIJJjIPqHVf``hfmjhA@r@ !B_`CW@hc|_`BH_]_|bOrH@m^}_`BHoXa}b@I~@Hb}_`A~Ox`BbGu~@H`Bb@H

>  <Molecule Name>
BTM05468

>  <Molecule Name 2>
BTM05468

>  <InChI>
InChI=1S/C15H17N3O5/c1-4-17(5-2)15(20)11(9-16)6-10-7-12(18(21)22)14(23-3)13(19)8-10/h6-8,19H,4-5H2,1-3H3/b11-6+

>  <InChiKey>
UBVWWNMKSARMHV-IZZDOVSWSA-N

>  <SMILES>
C1(=CC(=C(C(=C1)O)OC)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H17N3O5

>  <Major_Isotope_Mass>
319.116821

>  <ALogP>
2.2769

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05468

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0211

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_SMILE>
C1(=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C=C(/C(N(CC)CC)=O)\C#N

>  <Precursor_InChI>
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+

>  <Precursor_InChIKey>
JRURYQJSLYLRLN-BJMVGYQFSA-N

>  <Precursor_Major_Isotope_Mass>
305.1011

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.3649 1.1572 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -4.7518 2.2852 0.0 0
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -4.1292 3.0678 0.0 0
M  V30 23 C -5.7408 2.4331 0.0 0
M  V30 24 C -6.2438 -2.0094 0.0 0
M  V30 25 O -3.1402 2.9198 0.0 0
M  V30 26 C -4.4956 3.9982 0.0 0
M  V30 27 C -6.1072 3.3636 0.0 0
M  V30 28 C -7.2749 -2.0792 0.0 0 CFG=1
M  V30 29 C -2.5176 3.7024 0.0 0
M  V30 30 C -5.4846 4.1461 0.0 0
M  V30 31 C -7.0962 3.5115 0.0 0 CFG=1
M  V30 32 N -6.6322 -2.8453 0.0 0 CHG=1
M  V30 33 C -8.2598 -2.2529 0.0 0
M  V30 34 C -5.8511 5.0766 0.0 0
M  V30 35 N -7.4626 4.4419 0.0 0
M  V30 36 C -8.1853 3.3629 0.0 0
M  V30 37 C -6.9742 -3.785 0.0 0
M  V30 38 C -5.6925 -3.1873 0.0 0
M  V30 39 C -5.8156 -2.2581 0.0 0
M  V30 40 C -8.9025 -1.4868 0.0 0
M  V30 41 C -8.6018 -3.1926 0.0 0
M  V30 42 C -6.8401 5.2245 0.0 0
M  V30 43 C -8.4516 4.5898 0.0 0
M  V30 44 C -9.628 2.6049 0.0 0
M  V30 45 C -7.959 -3.9586 0.0 0
M  V30 46 O -9.6942 -0.7824 0.0 0
M  V30 47 C -9.8874 -1.6605 0.0 0
M  V30 48 C -9.5866 -3.3662 0.0 0
M  V30 49 C -8.9852 1.8389 0.0 0
M  V30 50 C -10.6128 2.4313 0.0 0
M  V30 51 C -10.3121 0.7255 0.0 0
M  V30 52 O -10.5301 -0.8944 0.0 0
M  V30 53 C -10.2294 -2.6002 0.0 0
M  V30 54 C -9.3273 0.8992 0.0 0
M  V30 55 C -10.9549 1.4916 0.0 0
M  V30 56 O -11.2142 -2.7738 0.0 0
M  V30 57 C -11.5562 -3.7135 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 28 24
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 1 31 27
M  V30 31 1 28 32 CFG=3
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 31 35 CFG=3
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 33 40
M  V30 40 1 33 41
M  V30 41 1 34 42
M  V30 42 1 35 43
M  V30 43 1 36 44
M  V30 44 1 37 45
M  V30 45 1 40 46
M  V30 46 1 40 47
M  V30 47 2 41 48
M  V30 48 2 44 49
M  V30 49 1 44 50
M  V30 50 1 46 51
M  V30 51 1 47 52
M  V30 52 2 47 53
M  V30 53 1 49 54
M  V30 54 2 50 55
M  V30 55 1 53 56
M  V30 56 1 56 57
M  V30 57 1 9 11
M  V30 58 1 19 21
M  V30 59 1 27 30
M  V30 60 1 35 42
M  V30 61 1 41 45
M  V30 62 1 48 53
M  V30 63 2 51 54
M  V30 64 1 51 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 28 31)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gipE@X@PObH@`H\IFbpDFVlw[yNQSQJJYKSQIZIQIIJYQRJIIFHsJYDbEBPhlnHiPhuzKIjrYluUUUAA@TEEUUPUT@TATE@HMb^P@@ !Bxggb^gy}kWgbnWy}xgj~_Y\}xkgbnWz}_gwb^Zuy_`A~_Wy}kWjm^W{|kWe~_ZjrkWjm^juy?IFm^Zuyxgfm^ZuzkWjm^Wy}a`s|dZuz_gvm^Zuy_kvm^ZuzkWfm^^IykWe~?Juz_gu~_Wy}kWe~_P

>  <Molecule Name>
BTM05469

>  <Molecule Name 2>
BTM05469

>  <InChI>
InChI=1S/C43H48N2O12/c1-44-14-12-24-19-31(52-4)33-21-27(24)28(44)16-22-6-9-26(10-7-22)54-40-35-25(20-34(53-5)36(40)46)13-15-45(2,3)29(35)17-23-8-11-30(32(18-23)55-33)56-43-39(49)37(47)38(48)41(57-43)42(50)51/h6-11,18-21,28-29,37-39,41,43,47-49H,12-17H2,1-5H3,(H-,46,50,51)/p+1/t28-,29+,37?,38?,39?,41?,43?/m0/s1

>  <InChiKey>
XDVITYKNWKFAOI-FDCAFGIUSA-O

>  <SMILES>
O1C=2C3=C(C=C(C2O)OC)CC[N+]([C@@H]3CC=4C=CC(=C(C4)OC=5C(=CC=6CCN([C@@H](CC7=CC=C1C=C7)C6C5)C)OC)OC8OC(C(O)C(O)C8O)C(O)=O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H49N2O12

>  <Major_Isotope_Mass>
785.32855

>  <ALogP>
3.2926

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05469

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFJZZMVDLULRGK-URLMMPGGSA-O

>  <Precursor_SMILE>
O1C=2C3=C(C=C(C2O)OC)CC[N+]([C@@H]3CC=4C=CC(=C(C4)OC=5C(=CC=6CCN([C@@H](CC7=CC=C1C=C7)C6C5)C)OC)O)(C)C

>  <Precursor_InChI>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1

>  <Precursor_InChIKey>
JFJZZMVDLULRGK-URLMMPGGSA-O

>  <Precursor_Major_Isotope_Mass>
609.2964

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 57 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.6079 -0.0185 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -0.8492 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.2872 0.8822 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 O -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0
M  V30 21 C -3.031 0.75 0.0 0
M  V30 22 C -5.1961 -1.4999 0.0 0
M  V30 23 C -6.0621 0.0 0.0 0 CFG=2
M  V30 24 C -2.598 -2.9999 0.0 0
M  V30 25 C -3.002 1.7496 0.0 0
M  V30 26 C -2.1483 0.279 0.0 0
M  V30 27 C -6.0621 -1.9999 0.0 0
M  V30 28 N -6.9282 -0.4999 0.0 0 CHG=1
M  V30 29 C -6.0621 1.0 0.0 0
M  V30 30 C -2.165 2.25 0.0 0
M  V30 31 C -1.3262 0.7504 0.0 0
M  V30 32 C -6.9282 -1.4999 0.0 0
M  V30 33 C -7.4281 0.366 0.0 0
M  V30 34 C -7.9281 -0.5 0.0 0
M  V30 35 C -5.1961 1.5 0.0 0
M  V30 36 C -1.299 1.75 0.0 0
M  V30 37 C -5.1961 2.5 0.0 0
M  V30 38 C -4.4316 1.2284 0.0 0
M  V30 39 C -0.866 3.0 0.0 0
M  V30 40 C -4.3301 3.0 0.0 0
M  V30 41 C -3.4759 1.5034 0.0 0
M  V30 42 C -0.866 4.0 0.0 0 CFG=2
M  V30 43 O -4.3301 4.0 0.0 0
M  V30 44 C -3.4641 2.5 0.0 0
M  V30 45 N 0.0 4.5 0.0 0
M  V30 46 C -1.732 4.5 0.0 0
M  V30 47 C -3.4641 4.5 0.0 0
M  V30 48 O -2.598 3.0 0.0 0
M  V30 49 C 0.0 5.5 0.0 0
M  V30 50 C 0.866 4.0 0.0 0
M  V30 51 C -1.732 5.5 0.0 0
M  V30 52 C -2.598 4.0 0.0 0
M  V30 53 C -3.4641 5.5 0.0 0
M  V30 54 C -0.866 6.0 0.0 0
M  V30 55 C -2.598 6.0 0.0 0
M  V30 56 O -4.3301 6.0 0.0 0
M  V30 57 C -5.1961 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 23 18
M  V30 23 1 19 24
M  V30 24 2 21 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 23 28 CFG=3
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 2 35 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 37 40
M  V30 40 2 38 41
M  V30 41 1 42 39
M  V30 42 1 40 43
M  V30 43 2 40 44
M  V30 44 1 42 45 CFG=1
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 45 49
M  V30 49 1 45 50
M  V30 50 2 46 51
M  V30 51 1 46 52
M  V30 52 1 47 53
M  V30 53 1 49 54
M  V30 54 1 51 55
M  V30 55 1 53 56
M  V30 56 1 56 57
M  V30 57 1 9 11
M  V30 58 1 20 22
M  V30 59 1 28 32
M  V30 60 1 31 36
M  V30 61 1 41 44
M  V30 62 2 47 52
M  V30 63 1 51 54
M  V30 64 2 53 55
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 23 42)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gipE@X@PMah@`H\IFbpDRJoW[YNQSQJJYKSQQJKQJYIQIqIISQIQQ[XbEFRil~OLPkTzsIjqYluUUUADQPUAU@PTUU@QTPDHFdeH@@ !BkWjm^W{|xgjm~g{|kWg~?NIzk_jm~nIy_osb^gy}kWkb^Zuyxge~?Gy}xgi~_^IzkWkb^^Iyxgi~?G{|xgjFC@JQ_orm^nIzkWi~@g{|_osb^gx@kWjm^nIzkWi~@g{|kWe~?NIy_osb^nIzxgi~?@

>  <Molecule Name>
BTM05470

>  <Molecule Name 2>
BTM05470

>  <InChI>
InChI=1S/C43H48N2O12/c1-44-14-12-24-19-32(52-4)33-21-27(24)28(44)16-22-6-9-26(10-7-22)54-40-35-25(13-15-45(2,3)29(35)17-23-8-11-30(46)31(18-23)55-33)20-34(53-5)39(40)56-43-38(49)36(47)37(48)41(57-43)42(50)51/h6-11,18-21,28-29,36-38,41,43,47-49H,12-17H2,1-5H3,(H-,46,50,51)/p+1/t28-,29+,36?,37?,38?,41?,43?/m0/s1

>  <InChiKey>
WPCQMEBJNHWAFC-VDEIEDKPSA-O

>  <SMILES>
O1C=2C3=C(C=C(C2OC4OC(C(O)C(O)C4O)C(O)=O)OC)CC[N+]([C@@H]3CC=5C=CC(=C(C5)OC=6C(=CC=7CCN([C@@H](CC8=CC=C1C=C8)C7C6)C)OC)O)(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H49N2O12

>  <Major_Isotope_Mass>
785.32855

>  <ALogP>
3.2926

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05470

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JFJZZMVDLULRGK-URLMMPGGSA-O

>  <Precursor_SMILE>
O1C=2C3=C(C=C(C2O)OC)CC[N+]([C@@H]3CC=4C=CC(=C(C4)OC=5C(=CC=6CCN([C@@H](CC7=CC=C1C=C7)C6C5)C)OC)O)(C)C

>  <Precursor_InChI>
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1

>  <Precursor_InChIKey>
JFJZZMVDLULRGK-URLMMPGGSA-O

>  <Precursor_Major_Isotope_Mass>
609.2964

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 5.9999 0.0 0
M  V30 2 C 6.9282 5.5 0.0 0
M  V30 3 O 6.0621 5.9999 0.0 0
M  V30 4 C 6.9282 4.4999 0.0 0
M  V30 5 O 6.0621 4.0 0.0 0
M  V30 6 C 7.7942 3.9999 0.0 0
M  V30 7 C 6.0621 3.0 0.0 0
M  V30 8 O 8.6602 4.4999 0.0 0
M  V30 9 C 7.7942 2.9999 0.0 0
M  V30 10 O 5.1961 2.5 0.0 0
M  V30 11 C 6.9282 2.4999 0.0 0
M  V30 12 O 8.6602 2.4999 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0 CFG=2
M  V30 14 O 6.9282 1.4999 0.0 0
M  V30 15 C 4.3301 1.0 0.0 0 CFG=2
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 C 4.3301 0.0 0.0 0 CFG=2
M  V30 18 C 3.4641 1.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0 CFG=2
M  V30 20 O 5.1961 -0.4999 0.0 0
M  V30 21 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 22 O 6.1667 -0.9945 0.0 0
M  V30 23 C 6.9757 0.4067 0.0 0
M  V30 24 C 3.4641 -1.5 0.0 0 CFG=1
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 C 7.1448 -1.2024 0.0 0 CFG=1
M  V30 27 C 7.6448 -0.3364 0.0 0
M  V30 28 O 4.3301 -2.0 0.0 0
M  V30 29 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 30 C 7.5515 -2.1159 0.0 0 CFG=2
M  V30 31 C 6.5155 -1.9795 0.0 0
M  V30 32 C 4.3301 -2.9999 0.0 0
M  V30 33 C 2.598 -2.9999 0.0 0
M  V30 34 C 1.732 -1.4999 0.0 0
M  V30 35 O 8.5297 -2.3238 0.0 0
M  V30 36 C 7.0515 -2.982 0.0 0
M  V30 37 O 3.4641 -3.5 0.0 0
M  V30 38 O 1.732 -3.5 0.0 0
M  V30 39 C 8.6342 -3.3184 0.0 0 CFG=1
M  V30 40 C 7.7207 -3.7251 0.0 0
M  V30 41 C 9.4729 -2.7737 0.0 0 CFG=2
M  V30 42 C 9.5002 -3.8184 0.0 0
M  V30 43 O 9.5252 -1.7751 0.0 0
M  V30 44 C 10.4065 -3.1321 0.0 0 CFG=2
M  V30 45 C 9.5002 -4.8184 0.0 0
M  V30 46 C 10.4911 -1.5163 0.0 0 CFG=2
M  V30 47 C 11.0358 -2.3549 0.0 0
M  V30 48 C 10.6653 -4.098 0.0 0
M  V30 49 C 10.8495 -0.5827 0.0 0 CFG=1
M  V30 50 O 10.2202 0.1944 0.0 0
M  V30 51 C 11.8372 -0.4263 0.0 0 CFG=2
M  V30 52 C 10.5786 1.1279 0.0 0 CFG=2
M  V30 53 C 12.1956 0.5072 0.0 0
M  V30 54 C 12.4665 -1.2034 0.0 0
M  V30 55 O 9.5909 0.9715 0.0 0
M  V30 56 C 11.5663 1.2844 0.0 0 CFG=1
M  V30 57 C 9.9492 1.9051 0.0 0
M  V30 58 C 11.9246 2.2179 0.0 0
M  V30 59 O 8.9616 1.7486 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 13 16
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 19 16
M  V30 19 1 17 20 CFG=3
M  V30 20 1 21 17
M  V30 21 1 19 22 CFG=1
M  V30 22 1 19 23
M  V30 23 1 24 21
M  V30 24 1 21 25 CFG=3
M  V30 25 1 26 22
M  V30 26 1 23 27
M  V30 27 1 24 28 CFG=1
M  V30 28 1 29 24
M  V30 29 1 30 26
M  V30 30 1 26 31 CFG=3
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 29 34 CFG=1
M  V30 34 1 30 35 CFG=3
M  V30 35 1 30 36
M  V30 36 2 33 37
M  V30 37 1 33 38
M  V30 38 1 39 35
M  V30 39 1 36 40
M  V30 40 1 41 39
M  V30 41 1 39 42 CFG=1
M  V30 42 1 41 43 CFG=3
M  V30 43 1 44 41
M  V30 44 1 42 45
M  V30 45 1 46 43 CFG=1
M  V30 46 1 44 47
M  V30 47 1 44 48 CFG=3
M  V30 48 1 49 46
M  V30 49 1 49 50 CFG=1
M  V30 50 1 51 49
M  V30 51 1 52 50
M  V30 52 1 51 53
M  V30 53 1 51 54 CFG=3
M  V30 54 1 52 55 CFG=3
M  V30 55 1 56 52
M  V30 56 1 52 57
M  V30 57 1 56 58 CFG=3
M  V30 58 1 57 59
M  V30 59 1 9 11
M  V30 60 1 19 20
M  V30 61 1 26 27
M  V30 62 1 39 40
M  V30 63 1 46 47
M  V30 64 1 53 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 13 15 17 19 21 24 26 29 30 39 41 44 46 49 51 52 56)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpDAD@@@B@apdZKFRilQDjRjLvWYEMDhidmMDiihdiieECLcMDeLXeEITHTILdqXryVgQ[luUUUUUUUUUUSUUUUUUUUUQCB\HHdbJKiIdNRxfTEKTkRCQLlr{P@@ !B@e^}etA~@l`BepA~oY^@?`IH@i\BU{uHPOxBRE}~oTa@_kuHWwxBRNNXx|]@_kuHKzToz`IW@da_tQd`PGy@_kuHoU^KQ@IW@dcoI`~MtU}__e\}Q@n}RLX_cP|`Iho[Gr[jKxo[b}l`FS^]zb?SNHo[gpd

>  <Molecule Name>
BTM05471

>  <Molecule Name 2>
BTM05471

>  <InChI>
InChI=1S/C42H70O17/c1-10-40(35-20(3)16-25(53-35)31-19(2)15-21(4)42(51,18-43)58-31)12-11-27(56-40)39(8)13-14-41(59-39)17-26(54-38-30(46)28(44)29(45)34(55-38)37(49)50)22(5)33(57-41)23(6)32(52-9)24(7)36(47)48/h19-35,38,43-46,51H,10-18H2,1-9H3,(H,47,48)(H,49,50)/t19-,20-,21+,22+,23-,24-,25+,26-,27+,28?,29?,30?,31-,32+,33-,34?,35+,38?,39-,40-,41+,42-/m0/s1

>  <InChiKey>
XUNKJYQZTMOAOE-YSRNPCNYSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)OC6OC(C(O)=O)C(C(C6O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H70O17

>  <Major_Isotope_Mass>
846.461301

>  <ALogP>
-3.8289

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05471

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -5.5602 6.1236 0.0 0
M  V30 2 C -4.5943 6.3824 0.0 0
M  V30 3 O -3.8872 5.6753 0.0 0
M  V30 4 C -4.3354 7.3484 0.0 0
M  V30 5 O -3.3695 7.6072 0.0 0
M  V30 6 C -5.0426 8.0555 0.0 0
M  V30 7 C -3.1107 8.5731 0.0 0
M  V30 8 O -6.0085 7.7966 0.0 0
M  V30 9 C -4.7837 9.0214 0.0 0
M  V30 10 O -2.1448 8.8319 0.0 0
M  V30 11 C -3.8178 9.2802 0.0 0
M  V30 12 O -5.4908 9.7285 0.0 0
M  V30 13 C -1.4377 8.1248 0.0 0
M  V30 14 O -3.559 10.2461 0.0 0
M  V30 15 C -0.4717 8.3836 0.0 0 CFG=1
M  V30 16 O 0.2353 7.6765 0.0 0
M  V30 17 O -1.1789 9.0907 0.0 0
M  V30 18 C -0.2129 9.3496 0.0 0 CFG=1
M  V30 19 C 1.2012 7.9353 0.0 0 CFG=1
M  V30 20 C 0.7529 9.6084 0.0 0
M  V30 21 C -0.92 10.0567 0.0 0
M  V30 22 C 1.46 8.9013 0.0 0 CFG=2
M  V30 23 C 1.9083 7.2282 0.0 0 CFG=2
M  V30 24 C 2.4259 9.1601 0.0 0
M  V30 25 O 1.7519 6.2405 0.0 0
M  V30 26 C 2.896 7.3847 0.0 0
M  V30 27 C 2.6429 5.7866 0.0 0 CFG=2
M  V30 28 C 3.35 6.4937 0.0 0 CFG=1
M  V30 29 C 2.7993 4.7989 0.0 0 CFG=1
M  V30 30 C 4.3377 6.3372 0.0 0
M  V30 31 O 3.1083 3.8478 0.0 0
M  V30 32 C 3.6083 5.3867 0.0 0
M  V30 33 C 1.8482 5.1079 0.0 0
M  V30 34 C 4.1083 3.8478 0.0 0 CFG=2
M  V30 35 C 4.4173 4.7989 0.0 0
M  V30 36 C 1.1051 4.4388 0.0 0
M  V30 37 C 4.6961 3.0388 0.0 0 CFG=1
M  V30 38 O 4.3871 2.0877 0.0 0
M  V30 39 C 5.6961 3.0388 0.0 0
M  V30 40 C 3.7084 2.8824 0.0 0
M  V30 41 C 5.1961 1.5 0.0 0 CFG=1
M  V30 42 C 6.0051 2.0877 0.0 0
M  V30 43 O 4.3301 1.0 0.0 0
M  V30 44 C 6.0621 0.9999 0.0 0
M  V30 45 C 4.3301 0.0 0.0 0 CFG=1
M  V30 46 C 6.0621 0.0 0.0 0 CFG=1
M  V30 47 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 48 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 49 O 6.9282 -0.5 0.0 0
M  V30 50 C 5.1961 -1.4999 0.0 0
M  V30 51 C 2.598 0.0 0.0 0 CFG=1
M  V30 52 C 3.4641 -1.5 0.0 0
M  V30 53 O 2.598 1.0 0.0 0
M  V30 54 C 1.732 -0.5 0.0 0 CFG=1
M  V30 55 C 1.732 1.5 0.0 0
M  V30 56 C 0.866 0.0 0.0 0
M  V30 57 C 1.732 -1.5 0.0 0
M  V30 58 O 0.866 1.0 0.0 0
M  V30 59 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 19 16 CFG=1
M  V30 19 1 18 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 19
M  V30 22 1 23 19
M  V30 23 1 22 24 CFG=3
M  V30 24 1 23 25 CFG=1
M  V30 25 1 23 26
M  V30 26 1 27 25 CFG=3
M  V30 27 1 28 26
M  V30 28 1 29 27
M  V30 29 1 28 30 CFG=3
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 29 33 CFG=1
M  V30 33 1 34 31 CFG=3
M  V30 34 1 32 35
M  V30 35 1 33 36
M  V30 36 1 37 34
M  V30 37 1 37 38
M  V30 38 1 37 39
M  V30 39 1 37 40 CFG=1
M  V30 40 1 41 38 CFG=3
M  V30 41 1 39 42
M  V30 42 1 41 43
M  V30 43 1 41 44
M  V30 44 1 45 43 CFG=1
M  V30 45 1 46 44
M  V30 46 1 47 45
M  V30 47 1 48 45
M  V30 48 1 46 49 CFG=3
M  V30 49 1 47 50 CFG=1
M  V30 50 1 51 48
M  V30 51 1 48 52 CFG=1
M  V30 52 1 51 53 CFG=3
M  V30 53 1 54 51
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 54 57 CFG=3
M  V30 57 2 56 58
M  V30 58 1 56 59
M  V30 59 1 9 11
M  V30 60 1 20 22
M  V30 61 1 27 28
M  V30 62 1 34 35
M  V30 63 1 41 42
M  V30 64 1 46 47
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 15 18 19 22 23 27 28 29 34 37 41 45 46 47 48 51 54)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpDAD@@@B@apdZKG`HL^TePXmNWYEMDhidmiEhhULdeIddYDmLeDeCLihHTYJbsYBQBiUituUUUUUUUUUUUUUUUUUSUUQGDbQIJbZIXmdNRDbTEPuKT]StdtkP@@ !BdKTxCMY_AsMPMSX?N@sVwx_STCVPM\?rue|IPJ}e@DDfpCoTN}S`Zb[@kvW[uBUoqzp?ol\SD|]ozmmTcP~Ho]^}wxy~Ox}RgrXBbJUotXAKaM^}_`CW@m\B_`CWoWx@upKW?Gx?_`CWo]\Bu?q~Owx@u{t

>  <Molecule Name>
BTM05472

>  <Molecule Name 2>
BTM05472

>  <InChI>
InChI=1S/C42H70O17/c1-10-40(12-11-27(56-40)39(8)13-14-41(59-39)17-25(43)22(5)33(57-41)23(6)32(52-9)24(7)36(47)48)35-20(3)16-26(54-35)31-19(2)15-21(4)42(51,58-31)18-53-38-30(46)28(44)29(45)34(55-38)37(49)50/h19-35,38,43-46,51H,10-18H2,1-9H3,(H,47,48)(H,49,50)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28?,29?,30?,31-,32+,33-,34?,35+,38?,39-,40-,41+,42-/m0/s1

>  <InChiKey>
SMPASLOKWIZBKS-JBSXMZNXSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)COC4OC(C(O)=O)C(C(C4O)O)O)C)C)CC)[C@]5(O[C@@]6(CC5)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C6)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H70O17

>  <Major_Isotope_Mass>
846.461301

>  <ALogP>
-3.8289

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05472

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 59 64 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.4999 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0 CFG=2
M  V30 17 C 1.732 -0.5 0.0 0 CFG=2
M  V30 18 C 2.598 0.9999 0.0 0
M  V30 19 O 1.732 -1.4999 0.0 0
M  V30 20 C 0.866 0.0 0.0 0 CFG=1
M  V30 21 C 2.598 -2.0 0.0 0
M  V30 22 C 0.866 1.0 0.0 0 CFG=1
M  V30 23 C 0.0 -0.4999 0.0 0
M  V30 24 O 1.732 1.5 0.0 0
M  V30 25 C 0.0 1.4999 0.0 0 CFG=1
M  V30 26 C 1.732 2.5 0.0 0 CFG=2
M  V30 27 C 0.0 2.4999 0.0 0 CFG=2
M  V30 28 C -0.866 0.9999 0.0 0
M  V30 29 O 2.6455 2.0932 0.0 0
M  V30 30 C 0.866 3.0 0.0 0
M  V30 31 C 1.8365 3.4945 0.0 0
M  V30 32 O -0.866 2.9999 0.0 0
M  V30 33 C 3.3147 2.8364 0.0 0 CFG=1
M  V30 34 C 2.8147 3.7024 0.0 0
M  V30 35 C 4.3092 2.7318 0.0 0 CFG=2
M  V30 36 C 3.673 1.9028 0.0 0
M  V30 37 O 4.9783 3.475 0.0 0
M  V30 38 C 4.8092 1.8658 0.0 0
M  V30 39 C 5.8919 3.0682 0.0 0 CFG=1
M  V30 40 C 5.7873 2.0737 0.0 0
M  V30 41 C 5.8395 4.0669 0.0 0 CFG=2
M  V30 42 C 6.7579 3.5682 0.0 0
M  V30 43 O 5.0009 4.6115 0.0 0
M  V30 44 C 6.6167 4.6962 0.0 0 CFG=2
M  V30 45 C 7.6239 3.0682 0.0 0
M  V30 46 C 5.2597 5.5774 0.0 0 CFG=2
M  V30 47 C 6.2583 5.6298 0.0 0
M  V30 48 C 7.5826 4.4374 0.0 0
M  V30 49 C 4.6304 6.3546 0.0 0 CFG=1
M  V30 50 O 3.6427 6.1981 0.0 0
M  V30 51 C 4.9887 7.2882 0.0 0 CFG=2
M  V30 52 C 3.0134 6.9753 0.0 0 CFG=2
M  V30 53 C 4.3594 8.0653 0.0 0
M  V30 54 C 5.9764 7.4446 0.0 0
M  V30 55 O 2.655 6.0417 0.0 0
M  V30 56 C 3.3717 7.9089 0.0 0 CFG=1
M  V30 57 C 2.0257 6.8189 0.0 0
M  V30 58 C 2.7424 8.686 0.0 0
M  V30 59 O 1.6673 5.8853 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13
M  V30 16 1 17 16
M  V30 17 1 16 18 CFG=3
M  V30 18 1 17 19 CFG=3
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 22 24 CFG=3
M  V30 24 1 25 22
M  V30 25 1 26 24 CFG=3
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=3
M  V30 28 1 26 29
M  V30 29 1 26 30
M  V30 30 1 26 31
M  V30 31 1 27 32 CFG=1
M  V30 32 1 33 29
M  V30 33 1 31 34
M  V30 34 1 35 33
M  V30 35 1 33 36 CFG=3
M  V30 36 1 35 37 CFG=3
M  V30 37 1 35 38
M  V30 38 1 39 37
M  V30 39 1 38 40
M  V30 40 1 41 39
M  V30 41 1 39 42 CFG=1
M  V30 42 1 41 43 CFG=3
M  V30 43 1 44 41
M  V30 44 1 42 45
M  V30 45 1 46 43 CFG=1
M  V30 46 1 44 47
M  V30 47 1 44 48 CFG=3
M  V30 48 1 49 46
M  V30 49 1 49 50 CFG=1
M  V30 50 1 51 49
M  V30 51 1 52 50
M  V30 52 1 51 53
M  V30 53 1 51 54 CFG=3
M  V30 54 1 52 55 CFG=3
M  V30 55 1 56 52
M  V30 56 1 52 57
M  V30 57 1 56 58 CFG=3
M  V30 58 1 57 59
M  V30 59 1 9 11
M  V30 60 1 27 30
M  V30 61 1 33 34
M  V30 62 1 39 40
M  V30 63 1 46 47
M  V30 64 1 53 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 16 17 20 22 25 26 27 33 35 39 41 44 46 49 51 52 56)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gmpDAD@@@B@apdZKCaItN_BRjLvWYEMDhidmCELiieEHmmMLeMDeLXeEITHTKK`JDryVgQ[luUUUMUUUUUUUUUUUUUUUUQOBBKIJdFRXebAQDfTEKTkRCQLlr{P@@ !B_`CW@hc|bKu~`@c|upJH_Hb}_hC~@H`BbOq~@Hb}b@I~Owx@bKwW@h`B_c~HoWx@b@JH@m\Bcm}~@MAR_`C@FUS[tDve[x`Bqi~DRxCQKAbHoPC~i^A~Oqi`FBqoznAjADlfpFAjXFh{U@AAIl@vw~AjdKT

>  <Molecule Name>
BTM05473

>  <Molecule Name 2>
BTM05473

>  <InChI>
InChI=1S/C42H70O17/c1-10-40(35-20(3)16-26(53-35)31-19(2)15-21(4)42(51,18-43)58-31)12-11-27(56-40)39(8)13-14-41(59-39)17-25(44)22(5)33(57-41)23(6)32(52-9)24(7)37(50)55-38-30(47)28(45)29(46)34(54-38)36(48)49/h19-35,38,43-47,51H,10-18H2,1-9H3,(H,48,49)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28?,29?,30?,31-,32+,33-,34?,35+,38?,39-,40-,41+,42-/m0/s1

>  <InChiKey>
HCNBISWSISXXOP-JBSXMZNXSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)OC6OC(C(O)C(O)C6O)C(O)=O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H70O17

>  <Major_Isotope_Mass>
846.461301

>  <ALogP>
-3.9864

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05473

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.1107 8.5731 0.0 0
M  V30 2 O -3.3695 9.539 0.0 0
M  V30 3 O -2.8519 7.6072 0.0 0
M  V30 4 O -2.1448 8.8319 0.0 0
M  V30 5 O -4.0766 8.3143 0.0 0
M  V30 6 C -1.4377 8.1248 0.0 0
M  V30 7 C -0.4717 8.3836 0.0 0 CFG=1
M  V30 8 O 0.2353 7.6765 0.0 0
M  V30 9 O -1.1789 9.0907 0.0 0
M  V30 10 C -0.2129 9.3496 0.0 0 CFG=1
M  V30 11 C 1.2012 7.9353 0.0 0 CFG=1
M  V30 12 C 0.7529 9.6084 0.0 0
M  V30 13 C -0.92 10.0567 0.0 0
M  V30 14 C 1.46 8.9013 0.0 0 CFG=2
M  V30 15 C 1.9083 7.2282 0.0 0 CFG=2
M  V30 16 C 2.4259 9.1601 0.0 0
M  V30 17 O 1.7519 6.2405 0.0 0
M  V30 18 C 2.896 7.3847 0.0 0
M  V30 19 C 2.6429 5.7866 0.0 0 CFG=2
M  V30 20 C 3.35 6.4937 0.0 0 CFG=1
M  V30 21 C 2.7993 4.7989 0.0 0 CFG=1
M  V30 22 C 4.3377 6.3372 0.0 0
M  V30 23 O 3.1083 3.8478 0.0 0
M  V30 24 C 3.6083 5.3867 0.0 0
M  V30 25 C 1.8482 5.1079 0.0 0
M  V30 26 C 4.1083 3.8478 0.0 0 CFG=2
M  V30 27 C 4.4173 4.7989 0.0 0
M  V30 28 C 1.1051 4.4388 0.0 0
M  V30 29 C 4.6961 3.0388 0.0 0 CFG=1
M  V30 30 O 4.3871 2.0877 0.0 0
M  V30 31 C 5.6961 3.0388 0.0 0
M  V30 32 C 3.7084 2.8824 0.0 0
M  V30 33 C 5.1961 1.5 0.0 0 CFG=1
M  V30 34 C 6.0051 2.0877 0.0 0
M  V30 35 O 4.3301 1.0 0.0 0
M  V30 36 C 6.0621 0.9999 0.0 0
M  V30 37 C 4.3301 0.0 0.0 0 CFG=1
M  V30 38 C 6.0621 0.0 0.0 0 CFG=1
M  V30 39 C 5.1961 -0.5 0.0 0 CFG=1
M  V30 40 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 41 O 6.9282 -0.5 0.0 0
M  V30 42 C 5.1961 -1.4999 0.0 0
M  V30 43 C 2.598 0.0 0.0 0 CFG=1
M  V30 44 C 3.4641 -1.5 0.0 0
M  V30 45 O 2.598 1.0 0.0 0
M  V30 46 C 1.732 -0.5 0.0 0 CFG=1
M  V30 47 C 1.732 1.5 0.0 0
M  V30 48 C 0.866 0.0 0.0 0
M  V30 49 C 1.732 -1.5 0.0 0
M  V30 50 O 0.866 1.0 0.0 0
M  V30 51 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 11 8 CFG=1
M  V30 11 1 10 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 11
M  V30 14 1 15 11
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17 CFG=1
M  V30 17 1 15 18
M  V30 18 1 19 17 CFG=3
M  V30 19 1 20 18
M  V30 20 1 21 19
M  V30 21 1 20 22 CFG=3
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 21 25 CFG=1
M  V30 25 1 26 23 CFG=3
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 29 26
M  V30 29 1 29 30
M  V30 30 1 29 31
M  V30 31 1 29 32 CFG=1
M  V30 32 1 33 30 CFG=3
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 37 35 CFG=1
M  V30 37 1 38 36
M  V30 38 1 39 37
M  V30 39 1 40 37
M  V30 40 1 38 41 CFG=3
M  V30 41 1 39 42 CFG=1
M  V30 42 1 43 40
M  V30 43 1 40 44 CFG=1
M  V30 44 1 43 45 CFG=3
M  V30 45 1 46 43
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 46 49 CFG=3
M  V30 49 2 48 50
M  V30 50 1 48 51
M  V30 51 1 12 14
M  V30 52 1 19 20
M  V30 53 1 26 27
M  V30 54 1 33 34
M  V30 55 1 38 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 7 10 11 14 15 19 20 21 26 29 33 37 38 39 40 43 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el~pGH@HDLBNA@fkdQSXtp@cIICeHmEBiddiLdcHeidhdhYeMMKDlie`XZVUjjjjjjjjjjjjjjjfjjIbRQRVIqIKJERYGPFDrfLseJrv@@ !B|DIeX@rGwpf@M`rGU@RwWViopAg@FTl{Zf}TAL@Yf\B@tX`BtmBN`LCFpIgQ`C}~?HcPTkvH`Hy`zgx?F\@lIvBe@h`BupA~@GxBupJH@m\@_`A~oX`BupJH@Gx@_kvH?M_|b@

>  <Molecule Name>
BTM05474

>  <Molecule Name 2>
BTM05474

>  <InChI>
InChI=1S/C36H62O14S/c1-10-34(31-20(3)16-26(46-31)28-19(2)15-21(4)36(40,49-28)18-45-51(41,42)43)12-11-27(47-34)33(8)13-14-35(50-33)17-25(37)22(5)30(48-35)23(6)29(44-9)24(7)32(38)39/h19-31,37,40H,10-18H2,1-9H3,(H,38,39)(H,41,42,43)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <InChiKey>
LOTUTTXJXRKMPN-KEOBGNEYSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)COS(O)(=O)=O)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H62O14S

>  <Major_Isotope_Mass>
750.386028

>  <ALogP>
-2.233

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05474

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 2.9999 0.0 0
M  V30 2 O 6.5621 2.1339 0.0 0
M  V30 3 O 5.5621 3.866 0.0 0
M  V30 4 O 5.1961 2.5 0.0 0
M  V30 5 O 6.9282 3.4999 0.0 0
M  V30 6 C 5.1961 1.5 0.0 0 CFG=2
M  V30 7 C 4.3301 1.0 0.0 0 CFG=2
M  V30 8 C 6.0621 1.0 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0 CFG=2
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0 CFG=2
M  V30 12 O 5.1961 -0.4999 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 14 O 6.1667 -0.9945 0.0 0
M  V30 15 C 6.9757 0.4067 0.0 0
M  V30 16 C 3.4641 -1.5 0.0 0 CFG=1
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 7.1448 -1.2024 0.0 0 CFG=1
M  V30 19 C 7.6448 -0.3364 0.0 0
M  V30 20 O 4.3301 -2.0 0.0 0
M  V30 21 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 22 C 7.5515 -2.1159 0.0 0 CFG=2
M  V30 23 C 6.5155 -1.9795 0.0 0
M  V30 24 C 4.3301 -2.9999 0.0 0
M  V30 25 C 2.598 -2.9999 0.0 0
M  V30 26 C 1.732 -1.4999 0.0 0
M  V30 27 O 8.5297 -2.3238 0.0 0
M  V30 28 C 7.0515 -2.982 0.0 0
M  V30 29 O 3.4641 -3.5 0.0 0
M  V30 30 O 1.732 -3.5 0.0 0
M  V30 31 C 8.6342 -3.3184 0.0 0 CFG=1
M  V30 32 C 7.7207 -3.7251 0.0 0
M  V30 33 C 9.4729 -2.7737 0.0 0 CFG=2
M  V30 34 C 9.5002 -3.8184 0.0 0
M  V30 35 O 9.5252 -1.7751 0.0 0
M  V30 36 C 10.4065 -3.1321 0.0 0 CFG=2
M  V30 37 C 9.5002 -4.8184 0.0 0
M  V30 38 C 10.4911 -1.5163 0.0 0 CFG=2
M  V30 39 C 11.0358 -2.3549 0.0 0
M  V30 40 C 10.6653 -4.098 0.0 0
M  V30 41 C 10.8495 -0.5827 0.0 0 CFG=1
M  V30 42 O 10.2202 0.1944 0.0 0
M  V30 43 C 11.8372 -0.4263 0.0 0 CFG=2
M  V30 44 C 10.5786 1.1279 0.0 0 CFG=2
M  V30 45 C 12.1956 0.5072 0.0 0
M  V30 46 C 12.4665 -1.2034 0.0 0
M  V30 47 O 9.5909 0.9715 0.0 0
M  V30 48 C 11.5663 1.2844 0.0 0 CFG=1
M  V30 49 C 9.9492 1.9051 0.0 0
M  V30 50 C 11.9246 2.2179 0.0 0
M  V30 51 O 8.9616 1.7486 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 11 8
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 9
M  V30 13 1 11 14 CFG=1
M  V30 14 1 11 15
M  V30 15 1 16 13
M  V30 16 1 13 17 CFG=3
M  V30 17 1 18 14
M  V30 18 1 15 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 21 16
M  V30 21 1 22 18
M  V30 22 1 18 23 CFG=3
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26 CFG=1
M  V30 26 1 22 27 CFG=3
M  V30 27 1 22 28
M  V30 28 2 25 29
M  V30 29 1 25 30
M  V30 30 1 31 27
M  V30 31 1 28 32
M  V30 32 1 33 31
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35 CFG=3
M  V30 35 1 36 33
M  V30 36 1 34 37
M  V30 37 1 38 35 CFG=1
M  V30 38 1 36 39
M  V30 39 1 36 40 CFG=3
M  V30 40 1 41 38
M  V30 41 1 41 42 CFG=1
M  V30 42 1 43 41
M  V30 43 1 44 42
M  V30 44 1 43 45
M  V30 45 1 43 46 CFG=3
M  V30 46 1 44 47 CFG=3
M  V30 47 1 48 44
M  V30 48 1 44 49
M  V30 49 1 48 50 CFG=3
M  V30 50 1 49 51
M  V30 51 1 11 12
M  V30 52 1 18 19
M  V30 53 1 31 32
M  V30 54 1 38 39
M  V30 55 1 45 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 6 7 9 11 13 16 18 21 22 31 33 36 38 41 43 44 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el~pGH@HDLBMKLeckdYWTp@cIIChheMMDeMLhhYdYhdicDhiJeMHdgojVS_UjjjjjjjjfjjjjjjjjjJaLHQJHq^RJERiOPEXjeBqUZkv@@ !BraA@J]\B_c}~@H`BupI~@Hb}_`CW@h`BtXBOSXb}_`B_IdnD_c~H@h}RzfBHoXb}_`CWoYg@_c~H?MmTwxxSI}\BO{{jkwx@IV?GDvBekvT{UAf_[vUoYPQKOuxYgpf@kvWO|`

>  <Molecule Name>
BTM05475

>  <Molecule Name 2>
BTM05475

>  <InChI>
InChI=1S/C36H62O14S/c1-10-34(31-20(3)16-25(45-31)28-19(2)15-21(4)36(40,18-37)48-28)12-11-27(46-34)33(8)13-14-35(50-33)17-26(49-51(41,42)43)22(5)30(47-35)23(6)29(44-9)24(7)32(38)39/h19-31,37,40H,10-18H2,1-9H3,(H,38,39)(H,41,42,43)/t19-,20-,21+,22+,23-,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <InChiKey>
HPOBOUPICBYCKG-JRKZYWKXSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)OS(O)(=O)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H62O14S

>  <Major_Isotope_Mass>
750.386028

>  <ALogP>
-2.233

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05475

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 55 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0 CFG=2
M  V30 5 C 5.1961 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 O 1.732 -1.4999 0.0 0
M  V30 10 C 0.866 0.0 0.0 0 CFG=1
M  V30 11 O 6.9282 -0.5 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 C 2.598 -2.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0 CFG=1
M  V30 15 C 0.0 -0.4999 0.0 0
M  V30 16 O 1.732 1.5 0.0 0
M  V30 17 C 0.0 1.4999 0.0 0 CFG=1
M  V30 18 C 1.732 2.5 0.0 0 CFG=2
M  V30 19 C 0.0 2.4999 0.0 0 CFG=2
M  V30 20 C -0.866 0.9999 0.0 0
M  V30 21 O 2.6455 2.0932 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 23 C 1.8365 3.4945 0.0 0
M  V30 24 O -0.866 2.9999 0.0 0
M  V30 25 C 3.3147 2.8364 0.0 0 CFG=1
M  V30 26 C 2.8147 3.7024 0.0 0
M  V30 27 C 4.3092 2.7318 0.0 0 CFG=2
M  V30 28 C 3.673 1.9028 0.0 0
M  V30 29 O 4.9783 3.475 0.0 0
M  V30 30 C 4.8092 1.8658 0.0 0
M  V30 31 C 5.8919 3.0682 0.0 0 CFG=1
M  V30 32 C 5.7873 2.0737 0.0 0
M  V30 33 C 5.8395 4.0669 0.0 0 CFG=2
M  V30 34 C 6.7579 3.5682 0.0 0
M  V30 35 O 5.0009 4.6115 0.0 0
M  V30 36 C 6.6167 4.6962 0.0 0 CFG=2
M  V30 37 C 7.6239 3.0682 0.0 0
M  V30 38 C 5.2597 5.5774 0.0 0 CFG=2
M  V30 39 C 6.2583 5.6298 0.0 0
M  V30 40 C 7.5826 4.4374 0.0 0
M  V30 41 C 4.6304 6.3546 0.0 0 CFG=1
M  V30 42 O 3.6427 6.1981 0.0 0
M  V30 43 C 4.9887 7.2882 0.0 0 CFG=2
M  V30 44 C 3.0134 6.9753 0.0 0 CFG=2
M  V30 45 C 4.3594 8.0653 0.0 0
M  V30 46 C 5.9764 7.4446 0.0 0
M  V30 47 O 2.655 6.0417 0.0 0
M  V30 48 C 3.3717 7.9089 0.0 0 CFG=1
M  V30 49 C 2.0257 6.8189 0.0 0
M  V30 50 C 2.7424 8.686 0.0 0
M  V30 51 O 1.6673 5.8853 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=3
M  V30 7 1 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 14 10
M  V30 14 1 10 15 CFG=3
M  V30 15 1 14 16 CFG=3
M  V30 16 1 17 14
M  V30 17 1 18 16 CFG=3
M  V30 18 1 19 17
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24 CFG=1
M  V30 24 1 25 21
M  V30 25 1 23 26
M  V30 26 1 27 25
M  V30 27 1 25 28 CFG=3
M  V30 28 1 27 29 CFG=3
M  V30 29 1 27 30
M  V30 30 1 31 29
M  V30 31 1 30 32
M  V30 32 1 33 31
M  V30 33 1 31 34 CFG=1
M  V30 34 1 33 35 CFG=3
M  V30 35 1 36 33
M  V30 36 1 34 37
M  V30 37 1 38 35 CFG=1
M  V30 38 1 36 39
M  V30 39 1 36 40 CFG=3
M  V30 40 1 41 38
M  V30 41 1 41 42 CFG=1
M  V30 42 1 43 41
M  V30 43 1 44 42
M  V30 44 1 43 45
M  V30 45 1 43 46 CFG=3
M  V30 46 1 44 47 CFG=3
M  V30 47 1 48 44
M  V30 48 1 44 49
M  V30 49 1 48 50 CFG=3
M  V30 50 1 49 51
M  V30 51 1 19 22
M  V30 52 1 25 26
M  V30 53 1 31 32
M  V30 54 1 38 39
M  V30 55 1 45 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(17 4 6 10 14 17 18 19 25 27 31 33 36 38 41 43 44 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el~xC@@D@AEMOBncdYWT|bbTRfbTlrbdVvffRfbRfLRbdjRjFf^~iYM}ZjjZjjjjjjjjjjjjjjhlEPiIY@iDddMEd}@UbjTKEUjoX@@ !B_c?WoXb}upJH@gx?u{u~@Hb}_c?W@m\Bb@I~Oxb}_`BH@h`BupJNwwx@tEI~@L@YUMoPSZUob@KFgxQK`MDlFHb}@OzexGx?Ff@XKF?jxFhDRr[@XFi`ZcmT@DDfpC[_xFjPmP

>  <Molecule Name>
BTM05476

>  <Molecule Name 2>
BTM05476

>  <InChI>
InChI=1S/C38H65NO12/c1-10-36(33-21(3)16-27(47-33)30-20(2)15-22(4)38(45,19-40)50-30)12-11-28(48-36)35(8)13-14-37(51-35)17-26(41)23(5)32(49-37)24(6)31(46-9)25(7)34(44)39-18-29(42)43/h20-28,30-33,40-41,45H,10-19H2,1-9H3,(H,39,44)(H,42,43)/t20-,21-,22+,23+,24-,25-,26-,27+,28+,30-,31+,32-,33+,35-,36-,37+,38-/m0/s1

>  <InChiKey>
HYSIQTAAQNESBA-GGIRRYJHSA-N

>  <SMILES>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)NCC(O)=O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C38H65NO12

>  <Major_Isotope_Mass>
727.450677

>  <ALogP>
-3.0208

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05476

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_SMILE>
[C@H]1(O[C@@](CC1)([C@@H]2O[C@H](C[C@@H]2C)[C@@H]3[C@H](C[C@H]([C@](O3)(O)CO)C)C)CC)[C@]4(O[C@@]5(CC4)O[C@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)OC)[C@H](C)[C@H](C5)O)C

>  <Precursor_InChI>
InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1

>  <Precursor_InChIKey>
GAOZTHIDHYLHMS-KEOBGNEYSA-N

>  <Precursor_Major_Isotope_Mass>
670.4292

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 51 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.538 0.9781 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.5325 1.0826 0.0 0 CFG=2
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.9392 0.1691 0.0 0 CFG=1
M  V30 23 C -6.3533 1.752 0.0 0 CFG=1
M  V30 24 C -6.1574 -1.8759 0.0 0
M  V30 25 C -6.8619 -0.2936 0.0 0 CFG=2
M  V30 26 C -6.9715 0.8999 0.0 0
M  V30 27 O -6.1538 2.7319 0.0 0
M  V30 28 C -7.3137 1.4733 0.0 0
M  V30 29 C -6.9664 -1.2881 0.0 0 CFG=2
M  V30 30 C -7.4907 0.4249 0.0 0
M  V30 31 C -7.966 0.4981 0.0 0
M  V30 32 C -6.9027 3.3946 0.0 0 CFG=2
M  V30 33 N -8.0418 -0.5002 0.0 0
M  V30 34 O -6.7031 4.3745 0.0 0
M  V30 35 C -7.851 3.0775 0.0 0 CFG=2
M  V30 36 C -8.9542 -0.9096 0.0 0
M  V30 37 C -7.452 5.0372 0.0 0 CFG=2
M  V30 38 O -8.0506 2.0976 0.0 0
M  V30 39 C -8.5999 3.7402 0.0 0 CFG=2
M  V30 40 C -7.2525 6.0171 0.0 0
M  V30 41 C -8.4004 4.7201 0.0 0 CFG=2
M  V30 42 O -9.5483 3.423 0.0 0
M  V30 43 O -6.3041 6.3343 0.0 0
M  V30 44 O -8.0013 6.6799 0.0 0
M  V30 45 O -9.1492 5.3828 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 20 17 CFG=3
M  V30 20 2 18 21
M  V30 21 1 22 18
M  V30 22 1 23 20
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 22 26 CFG=1
M  V30 26 1 23 27 CFG=3
M  V30 27 1 23 28
M  V30 28 1 29 24
M  V30 29 1 25 30 CFG=3
M  V30 30 1 26 31
M  V30 31 1 32 27 CFG=1
M  V30 32 1 29 33 CFG=1
M  V30 33 1 32 34
M  V30 34 1 35 32
M  V30 35 1 33 36
M  V30 36 1 37 34
M  V30 37 1 35 38 CFG=3
M  V30 38 1 39 35
M  V30 39 1 37 40 CFG=1
M  V30 40 1 41 37
M  V30 41 1 39 42 CFG=1
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45 CFG=3
M  V30 45 1 9 11
M  V30 46 1 19 21
M  V30 47 1 20 22
M  V30 48 1 25 29
M  V30 49 2 28 30
M  V30 50 1 31 33
M  V30 51 1 39 41
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 20 22 23 25 29 32 35 37 39 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek\xO@@@PDBNIMK@ehZYU]S\bfbTTrVfbRfRbbRVLRTtrbDTRJrjFNvn^AYEZjjj``bjjjjjjijJZTrUTZ`rNWrQQJYPj@@ !B_Ej~KGsE?aM|Vgpe_bq|q_xS_Ei|VouE_LU~D{vZkLO}Q[uEDsN}foxS_aM}Q[uEOQi|q[uE_aM~Dw}~_aO}Q[sEoTTy`wxSoUi~dwqEoTV}qWrZ_aM~Dp

>  <Molecule Name>
BTM05477

>  <Molecule Name 2>
BTM05477

>  <InChI>
InChI=1S/C29H35NO15/c1-30-7-6-29-10-3-5-13(42-28-20(36)16(32)18(34)23(45-28)26(39)40)24(29)43-21-12(4-2-9(14(21)29)8-11(10)30)41-27-19(35)15(31)17(33)22(44-27)25(37)38/h2-5,10-11,13,15-20,22-24,27-28,31-36H,6-8H2,1H3,(H,37,38)(H,39,40)/t10-,11+,13-,15?,16-,17?,18-,19?,20+,22?,23-,24-,27?,28+,29-/m0/s1

>  <InChiKey>
YQLJMXCBZXPULR-NZUGIVFYSA-N

>  <SMILES>
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)CC5=C4C1=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5)C=C[C@@H]2O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C29H35NO15

>  <Major_Isotope_Mass>
637.200669

>  <ALogP>
-2.1625

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05477

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GNJCUHZOSOYIEC-GAROZEBRSA-N

>  <Precursor_SMILE>
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)CC5=C4C1=C(O)C=C5)C=C[C@@H]2O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O

>  <Precursor_InChI>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1

>  <Precursor_InChIKey>
GNJCUHZOSOYIEC-GAROZEBRSA-N

>  <Precursor_Major_Isotope_Mass>
461.1685

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.1529 -3.2071 0.0 0
M  V30 2 C 7.2869 -2.7071 0.0 0
M  V30 3 C 7.2869 -1.7071 0.0 0
M  V30 4 C 6.4208 -3.2071 0.0 0
M  V30 5 C 6.4208 -1.2071 0.0 0
M  V30 6 C 5.5548 -2.7071 0.0 0
M  V30 7 C 5.5548 -1.7071 0.0 0
M  V30 8 N 4.6888 -1.2071 0.0 0
M  V30 9 C 4.43 -0.2411 0.0 0
M  V30 10 C 3.7229 -1.4659 0.0 0 CFG=1
M  V30 11 O 4.93 0.6248 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 13 C 3.2229 -2.3319 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 2.2229 -2.3319 0.0 0
M  V30 16 C 3.7229 -3.1979 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 1.7229 -3.1979 0.0 0
M  V30 19 C 3.2229 -4.064 0.0 0
M  V30 20 C 0.866 0.0 0.0 0 CFG=2
M  V30 21 C 2.2229 -4.064 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O 1.7229 -4.93 0.0 0
M  V30 25 C -0.866 0.0 0.0 0
M  V30 26 C 0.0 -1.4999 0.0 0
M  V30 27 C 2.2229 -5.796 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 C -0.866 -1.9999 0.0 0
M  V30 30 O 1.7229 -6.662 0.0 0
M  V30 31 C 3.2229 -5.796 0.0 0
M  V30 32 C -1.732 -1.4999 0.0 0
M  V30 33 C 2.2229 -7.5281 0.0 0
M  V30 34 O 3.7229 -4.93 0.0 0
M  V30 35 C 3.7229 -6.662 0.0 0
M  V30 36 F -2.598 -1.9999 0.0 0
M  V30 37 C 1.7229 -8.3941 0.0 0
M  V30 38 C 3.2229 -7.5281 0.0 0
M  V30 39 O 4.7229 -6.662 0.0 0
M  V30 40 O 0.7229 -8.3941 0.0 0
M  V30 41 O 2.2229 -9.2601 0.0 0
M  V30 42 O 3.7229 -8.3941 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=1
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 20 17
M  V30 20 2 18 21
M  V30 21 1 20 22 CFG=1
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 33 37
M  V30 37 1 33 38
M  V30 38 1 35 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 6 7
M  V30 43 1 10 12
M  V30 44 1 19 21
M  V30 45 1 29 32
M  V30 46 1 35 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 12 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eeWXID@NEJnkhV^QYPICFPRYWYgYU^^UYvV~ZFIMDbcodZX@JfhHHjBBbjjZHKBRZSI@@ !BnbCkiBBznbBzHBBznbA}bHc|G{jH?BCynbAzG~QdHKk`APAynb@DINndHKh`aZSknbCzGrBzHKk@a^mknbAzGq|z^e|`nb@Ezvl[ZrQd^a}zGp

>  <Molecule Name>
BTM05478

>  <Molecule Name 2>
BTM05478

>  <InChI>
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24?,25?,26?,27?,30?/m1/s1

>  <InChiKey>
UOFYCFMTERCNEW-OQDZVEKTSA-N

>  <SMILES>
[C@@H]1(N(C([C@@H]1CC[C@H](O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)OC5OC(C(O)C(O)C5O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C30H29F2NO9

>  <Major_Isotope_Mass>
585.181038

>  <ALogP>
2.1231

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05478

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_SMILE>
[C@@H]1(N(C([C@@H]1CC[C@H](O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)O

>  <Precursor_InChI>
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

>  <Precursor_InChIKey>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_Major_Isotope_Mass>
409.1489

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.7229 -4.93 0.0 0
M  V30 2 O 0.7229 -3.93 0.0 0
M  V30 3 O 0.7229 -5.93 0.0 0
M  V30 4 O 1.7229 -4.93 0.0 0
M  V30 5 O -0.277 -4.93 0.0 0
M  V30 6 C 2.2229 -4.064 0.0 0
M  V30 7 C 3.2229 -4.064 0.0 0
M  V30 8 C 1.7229 -3.1979 0.0 0
M  V30 9 C 3.7229 -3.1979 0.0 0
M  V30 10 C 2.2229 -2.3319 0.0 0
M  V30 11 C 3.2229 -2.3319 0.0 0
M  V30 12 C 3.7229 -1.4659 0.0 0 CFG=1
M  V30 13 N 4.6888 -1.2071 0.0 0
M  V30 14 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 15 C 5.5548 -1.7071 0.0 0
M  V30 16 C 4.43 -0.2411 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 5.5548 -2.7071 0.0 0
M  V30 19 C 6.4208 -1.2071 0.0 0
M  V30 20 O 4.93 0.6248 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 6.4208 -3.2071 0.0 0
M  V30 23 C 7.2869 -1.7071 0.0 0
M  V30 24 C 0.866 0.0 0.0 0 CFG=2
M  V30 25 C 7.2869 -2.7071 0.0 0
M  V30 26 O 0.866 1.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 F 8.1529 -3.2071 0.0 0
M  V30 29 C -0.866 0.0 0.0 0
M  V30 30 C 0.0 -1.4999 0.0 0
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 F -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11 CFG=3
M  V30 12 1 12 13
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 24 21
M  V30 24 2 22 25
M  V30 25 1 24 26 CFG=1
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 10 11
M  V30 35 1 14 16
M  V30 36 1 23 25
M  V30 37 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 12 14 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZXFL@CHDLBLi`@cZPadLddNbRrbbTRRrtVfRtbegcPwpJu@AUTCAEP@QAaiKEt`@ !BkAbpkPWoZrQdFpCz~Q|TzxP[~Q~dzpA~_c~diGx?z~l`~_d`iNl_njRdiJSkz?d`na|_njRd~RCkzq~zG{kkzq~z

>  <Molecule Name>
BTM05479

>  <Molecule Name 2>
BTM05479

>  <InChI>
InChI=1S/C24H21F2NO6S/c25-17-5-1-15(2-6-17)22(28)14-13-21-23(16-3-11-20(12-4-16)33-34(30,31)32)27(24(21)29)19-9-7-18(26)8-10-19/h1-12,21-23,28H,13-14H2,(H,30,31,32)/t21-,22+,23-/m1/s1

>  <InChiKey>
GCTNLAAOCRRZBZ-XPWALMASSA-N

>  <SMILES>
[C@@H]1(N(C([C@@H]1CC[C@H](O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H21F2NO6S

>  <Major_Isotope_Mass>
489.105765

>  <ALogP>
3.5325

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05479

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_SMILE>
[C@@H]1(N(C([C@@H]1CC[C@H](O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)O

>  <Precursor_InChI>
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

>  <Precursor_InChIKey>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_Major_Isotope_Mass>
409.1489

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 3.4641 2.5 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0 CFG=1
M  V30 15 C 2.598 3.0 0.0 0
M  V30 16 C -0.9659 -0.2411 0.0 0
M  V30 17 C -0.2588 -1.4659 0.0 0 CFG=2
M  V30 18 F 2.598 4.0 0.0 0
M  V30 19 O -1.4659 0.6248 0.0 0
M  V30 20 N -1.2247 -1.2071 0.0 0
M  V30 21 C 0.2411 -2.3319 0.0 0
M  V30 22 C -2.0907 -1.7071 0.0 0
M  V30 23 C -0.2588 -3.1979 0.0 0
M  V30 24 C 1.2411 -2.3319 0.0 0
M  V30 25 C -2.9567 -1.2071 0.0 0
M  V30 26 C -2.0907 -2.7071 0.0 0
M  V30 27 C 0.2411 -4.064 0.0 0
M  V30 28 C 1.7411 -3.1979 0.0 0
M  V30 29 C -3.8228 -1.7071 0.0 0
M  V30 30 C -2.9567 -3.2071 0.0 0
M  V30 31 C 1.2411 -4.064 0.0 0
M  V30 32 C -3.8228 -2.7071 0.0 0
M  V30 33 O 1.7411 -4.93 0.0 0
M  V30 34 F -4.6888 -3.2071 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 14 11 CFG=3
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21 CFG=1
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 1 25 29
M  V30 29 2 26 30
M  V30 30 2 27 31
M  V30 31 2 29 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 13 15
M  V30 35 1 17 20
M  V30 36 1 28 31
M  V30 37 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edZXFL@LhDLBD`P@bJPadLddNbbRRtRbJbbRRvQc`VVsuwruTDDUMP@@AQAaPkHD`@ !Bs`@@sa~zna?yHJRdG{h`~_d`~RBdiJRdG{kyHGvHuwvdiKh`uwwyGq~zGwedj?d`z~lEkwd?G{h_nbP{z~nEGq~z

>  <Molecule Name>
BTM05480

>  <Molecule Name 2>
BTM05480

>  <InChI>
InChI=1S/C24H21F2NO6S/c25-17-5-1-15(2-6-17)22(33-34(30,31)32)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)29)19-9-7-18(26)8-10-19/h1-12,21-23,28H,13-14H2,(H,30,31,32)/t21-,22+,23-/m1/s1

>  <InChiKey>
PSZKQFQAVAQJQN-XPWALMASSA-N

>  <SMILES>
[C@@H]1(N(C([C@@H]1CC[C@H](OS(O)(=O)=O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H21F2NO6S

>  <Major_Isotope_Mass>
489.105765

>  <ALogP>
3.8765

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05480

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_SMILE>
[C@@H]1(N(C([C@@H]1CC[C@H](O)C=2C=CC(=CC2)F)=O)C=3C=CC(=CC3)F)C=4C=CC(=CC4)O

>  <Precursor_InChI>
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

>  <Precursor_InChIKey>
OLNTVTPDXPETLC-XPWALMASSA-N

>  <Precursor_Major_Isotope_Mass>
409.1489

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 C -5.1961 -0.4999 0.0 0
M  V30 18 C -4.3301 -1.9999 0.0 0
M  V30 19 N -5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 9 11
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
flePp@II@`gMVR[efu{TRhiZjjj`@`@@ !B_`BH@m_|u{u~@M_|b@KW?M^}_`A~@Gx?u?rHo]^}_c}~O}^}

>  <Molecule Name>
BTM05481

>  <Molecule Name 2>
BTM05481

>  <InChI>
InChI=1S/C11H14N2O6/c14-6-7(15)9(11(17)18)19-10(8(6)16)13-5-1-3-12-4-2-5/h1-4,6-10,14-16H,(H,12,13)(H,17,18)

>  <InChiKey>
RZTHBXKJMBLPRR-UHFFFAOYSA-N

>  <SMILES>
C1(=CC=NC=C1)NC2OC(C(O)C(O)C2O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C11H14N2O6

>  <Major_Isotope_Mass>
270.085186

>  <ALogP>
-1.5651

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05481

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NUKYPUAOHBNCPY-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(=CC=NC=C1)N

>  <Precursor_InChI>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

>  <Precursor_InChIKey>
NUKYPUAOHBNCPY-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
94.05309

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 N 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 O 3.4641 1.5 0.0 0
M  V30 9 C 5.1961 1.4999 0.0 0 CFG=1
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 7.7942 0.0 0.0 0
M  V30 12 C 6.0621 0.9999 0.0 0
M  V30 13 C 5.1961 2.4999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 N 6.9282 1.4999 0.0 0
M  V30 16 C 6.0621 2.9999 0.0 0 CFG=1
M  V30 17 N 0.866 0.0 0.0 0 CHG=1
M  V30 18 C 6.9282 2.4999 0.0 0 CFG=1
M  V30 19 C 7.7942 0.9999 0.0 0
M  V30 20 C 6.0621 3.9999 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 C 1.366 0.866 0.0 0
M  V30 23 C 0.366 0.866 0.0 0
M  V30 24 C 7.7942 2.9999 0.0 0
M  V30 25 C 8.6602 1.4999 0.0 0
M  V30 26 C 6.9282 4.4999 0.0 0
M  V30 27 C 5.2559 4.6445 0.0 0
M  V30 28 O -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C 7.7942 3.9999 0.0 0
M  V30 31 C 9.5262 0.9999 0.0 0
M  V30 32 C 7.1361 5.4781 0.0 0
M  V30 33 C 5.3604 5.639 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 O 0.866 -2.0 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C 8.5373 4.6691 0.0 0
M  V30 38 N 8.1306 5.5826 0.0 0
M  V30 39 C 6.274 6.0457 0.0 0
M  V30 40 C -2.598 0.0 0.0 0
M  V30 41 C -1.732 -1.4999 0.0 0
M  V30 42 O -0.866 -2.9999 0.0 0
M  V30 43 O -2.598 1.0 0.0 0
M  V30 44 O -3.4641 -0.4999 0.0 0
M  V30 45 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 9 5 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 16 13 CFG=3
M  V30 16 1 14 17
M  V30 17 1 18 15 CFG=1
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 21 29
M  V30 29 1 24 30
M  V30 30 2 25 31
M  V30 31 1 26 32
M  V30 32 2 27 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 29 36
M  V30 36 2 30 37
M  V30 37 1 32 38
M  V30 38 2 32 39
M  V30 39 1 34 40
M  V30 40 1 34 41
M  V30 41 1 36 42
M  V30 42 2 40 43
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 16 18
M  V30 46 1 26 30
M  V30 47 1 33 39
M  V30 48 1 36 41
M  V30 49 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 9 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ekXzA@HDLG@jPNMdYU]SPirJJIQKQYIQJQIQPiIJKSSVKrJZxEgDTfejijjjjjhJdJfJfjJpDgdb`@ !B_`BH@m_|bGu~@Gx@bOq~O}_|u?sWoTb}_`A~Owx?u?rH_]^}bGu_Egx@UR}~Owx?_c~H?OM{eQAHo]^}bKvH_U|VmGa_Egx?_c~H@oM{eQBUDLhoWqY_E`

>  <Molecule Name>
BTM05482

>  <Molecule Name 2>
BTM05482

>  <InChI>
InChI=1S/C32H45N5O8/c1-5-11-35-17-19(14-21-20-9-7-10-22-24(20)18(16-34-22)15-23(21)35)29(41)36(32(44)33-6-2)12-8-13-37(3,4)30-27(40)25(38)26(39)28(45-30)31(42)43/h5,7,9-10,16,19,21,23,25-28,30,34,38-40H,1,6,8,11-15,17H2,2-4H3,(H-,33,42,43,44)/p+1/t19-,21-,23-,25?,26?,27?,28?,30?/m1/s1

>  <InChiKey>
HYSXSVKCQGWQFH-UZTVXONFSA-O

>  <SMILES>
[C@@H]12C3=C4C(C[C@H]1N(C[C@@H](C2)C(N(C(NCC)=O)CCC[N+](C)(C)C5OC(C(O)=O)C(C(C5O)O)O)=O)CC=C)=CNC4=CC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H46N5O8

>  <Major_Isotope_Mass>
628.334638

>  <ALogP>
-1.6741

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05482

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KORNTPPJEAJQIU-KJXAQDMKSA-N

>  <Precursor_SMILE>
[C@@H]12C3=C4C(C[C@H]1N(C[C@@H](C2)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C)=CNC4=CC=C3

>  <Precursor_InChI>
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

>  <Precursor_InChIKey>
KORNTPPJEAJQIU-KJXAQDMKSA-N

>  <Precursor_Major_Isotope_Mass>
451.2947

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 6.9282 -0.4999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 1.0 0.0 0
M  V30 4 C 5.1961 -0.4999 0.0 0
M  V30 5 N 5.1961 1.5 0.0 0
M  V30 6 N 6.9282 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 7.0327 2.4945 0.0 0
M  V30 10 C 7.8417 1.0932 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 N 3.4641 1.5 0.0 0
M  V30 13 C 8.0108 2.7024 0.0 0 CFG=1
M  V30 14 C 8.5108 1.8364 0.0 0 CFG=2
M  V30 15 O 3.4641 -1.4999 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 2.5 0.0 0
M  V30 18 C 2.598 1.0 0.0 0
M  V30 19 C 9.0108 2.7024 0.0 0 CFG=2
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 4.3301 3.0 0.0 0
M  V30 22 C 2.598 3.0 0.0 0
M  V30 23 N 9.8769 3.2024 0.0 0
M  V30 24 O 1.732 -1.5 0.0 0
M  V30 25 O 0.866 0.0 0.0 0
M  V30 26 F 5.1961 2.5 0.0 0
M  V30 27 C 4.3301 4.0 0.0 0
M  V30 28 C 2.598 4.0 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 30 C 3.4641 4.5 0.0 0
M  V30 31 O -0.866 0.0 0.0 0
M  V30 32 C 0.0 -1.4999 0.0 0
M  V30 33 F 3.4641 5.5 0.0 0
M  V30 34 C -1.732 -0.4999 0.0 0
M  V30 35 O 0.866 -2.0 0.0 0
M  V30 36 C -0.866 -1.9999 0.0 0
M  V30 37 C -2.598 0.0 0.0 0
M  V30 38 C -1.732 -1.4999 0.0 0
M  V30 39 O -0.866 -2.9999 0.0 0
M  V30 40 O -2.598 1.0 0.0 0
M  V30 41 O -3.4641 -0.4999 0.0 0
M  V30 42 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9 CFG=3
M  V30 13 1 14 10 CFG=3
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 19 13
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23 CFG=1
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 32 35
M  V30 35 1 32 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 36 39
M  V30 39 2 37 40
M  V30 40 1 37 41
M  V30 41 1 38 42
M  V30 42 1 7 8
M  V30 43 1 13 14
M  V30 44 1 14 19
M  V30 45 2 16 18
M  V30 46 1 28 30
M  V30 47 1 36 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 14 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee_RIL@BJMFgNagdV^QYPIBZPAdLbbbRbRRbbJfTTQvbRffTSGAeebWdVuvMLAAUTuTDtDUUUMEIXFRqIH@ !BRKu~Wtc|RKuWoTb}ROqW?Gy_ROqHo^^}e{u~PDb}_e}H@hE_ROqWoTb}UsuHoWy@UpI~ww{_ROqHoWx@rCu~W|c|oe~H?Gy@rCuHOU\BrOsH@`

>  <Molecule Name>
BTM05483

>  <Molecule Name 2>
BTM05483

>  <InChI>
InChI=1S/C26H23F3N4O9/c27-8-1-2-15(13(28)3-8)33-7-12(25(40)42-26-20(37)18(35)19(36)21(41-26)24(38)39)17(34)9-4-14(29)23(31-22(9)33)32-5-10-11(6-32)16(10)30/h1-4,7,10-11,16,18-21,26,35-37H,5-6,30H2,(H,38,39)/t10-,11+,16+,18?,19?,20?,21?,26?

>  <InChiKey>
GTZVGNAECYGIIQ-OIQXYIIKSA-N

>  <SMILES>
C=1(C=C2C(C(=CN(C2=NC1N3C[C@H]4[C@@H](C3)[C@@H]4N)C=5C(=CC(=CC5)F)F)C(OC6OC(C(O)C(O)C6O)C(O)=O)=O)=O)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H23F3N4O9

>  <Major_Isotope_Mass>
592.141713

>  <ALogP>
0.5743

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05483

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVPSKSLAZQPAKQ-CDMJZVDBSA-N

>  <Precursor_SMILE>
C=1(C=C2C(C(=CN(C2=NC1N3C[C@H]4[C@@H](C3)[C@@H]4N)C=5C(=CC(=CC5)F)F)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+

>  <Precursor_InChIKey>
WVPSKSLAZQPAKQ-CDMJZVDBSA-N

>  <Precursor_Major_Isotope_Mass>
416.1096

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 N 6.9282 1.4999 0.0 0
M  V30 6 N 8.6602 1.4999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.0621 0.9999 0.0 0
M  V30 9 C 8.7647 2.4945 0.0 0
M  V30 10 C 9.5737 1.0932 0.0 0
M  V30 11 C 5.1961 -0.4999 0.0 0
M  V30 12 N 5.1961 1.5 0.0 0
M  V30 13 C 9.7429 2.7024 0.0 0 CFG=1
M  V30 14 C 10.2429 1.8364 0.0 0 CFG=2
M  V30 15 O 5.1961 -1.4999 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 5.1961 2.5 0.0 0
M  V30 18 C 4.3301 1.0 0.0 0
M  V30 19 C 10.7429 2.7024 0.0 0 CFG=2
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 C 6.0621 2.9999 0.0 0
M  V30 22 C 4.3301 3.0 0.0 0
M  V30 23 N 11.6089 3.2024 0.0 0
M  V30 24 O 3.4641 -1.5 0.0 0
M  V30 25 N 2.598 0.0 0.0 0
M  V30 26 F 6.9282 2.4999 0.0 0
M  V30 27 C 6.0621 3.9999 0.0 0
M  V30 28 C 4.3301 4.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 5.1961 4.4999 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 F 5.1961 5.4999 0.0 0
M  V30 33 O 0.866 1.0 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9 CFG=3
M  V30 13 1 14 10 CFG=3
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 19 13
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 19 23 CFG=1
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 21 27
M  V30 27 2 22 28
M  V30 28 1 25 29
M  V30 29 2 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 2 31 33
M  V30 33 1 31 34
M  V30 34 1 7 8
M  V30 35 1 13 14
M  V30 36 1 14 19
M  V30 37 2 16 18
M  V30 38 1 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 13 14 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edVZBL@BJMFagN`XPIBZP~dLbbbRbRRbbJfTTQvRcGAeebWdVutAAUTuTDtDTqRXFRqIH@ !BbKu~Ox`BbKwWoXb}b@KW?Gx?bOrHoQ]}u{u~@Hb}_c~H@hG_bOsW_Xb}MsvHoWx@upI~Owx?bOrHoWx@_c?W@h`B

>  <Molecule Name>
BTM05484

>  <Molecule Name 2>
BTM05484

>  <InChI>
InChI=1S/C22H18F3N5O4/c23-9-1-2-16(14(24)3-9)30-8-13(22(34)27-5-17(31)32)19(33)10-4-15(25)21(28-20(10)30)29-6-11-12(7-29)18(11)26/h1-4,8,11-12,18H,5-7,26H2,(H,27,34)(H,31,32)/t11-,12+,18+

>  <InChiKey>
PKMNVZZROBFXGC-FVGIMDHTSA-N

>  <SMILES>
C=1(C=C2C(C(=CN(C2=NC1N3C[C@H]4[C@@H](C3)[C@@H]4N)C=5C(=CC(=CC5)F)F)C(=O)NCC(O)=O)=O)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H18F3N5O4

>  <Major_Isotope_Mass>
473.131089

>  <ALogP>
1.5399

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05484

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WVPSKSLAZQPAKQ-CDMJZVDBSA-N

>  <Precursor_SMILE>
C=1(C=C2C(C(=CN(C2=NC1N3C[C@H]4[C@@H](C3)[C@@H]4N)C=5C(=CC(=CC5)F)F)C(O)=O)=O)F

>  <Precursor_InChI>
InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+

>  <Precursor_InChIKey>
WVPSKSLAZQPAKQ-CDMJZVDBSA-N

>  <Precursor_Major_Isotope_Mass>
416.1096

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0 CFG=1
M  V30 16 N 1.732 -0.5 0.0 0
M  V30 17 C 2.598 1.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 O 0.866 1.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0 CFG=2
M  V30 22 C -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.5 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 N -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 28 C -0.866 -2.9999 0.0 0
M  V30 29 C -3.4641 -0.4999 0.0 0
M  V30 30 C -2.7531 1.0204 0.0 0
M  V30 31 C -2.598 -1.9999 0.0 0
M  V30 32 C -4.4151 -0.1909 0.0 0
M  V30 33 C -3.4641 -1.4999 0.0 0
M  V30 34 C -3.6666 1.4272 0.0 0
M  V30 35 N -5.0029 -0.9999 0.0 0
M  V30 36 C -4.4756 0.8394 0.0 0
M  V30 37 C -4.4151 -1.809 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 15 16 CFG=1
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 21 18 CFG=1
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 27 24
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 2 30 34
M  V30 34 1 32 35
M  V30 35 2 32 36
M  V30 36 2 33 37
M  V30 37 1 9 11
M  V30 38 1 27 25 CFG=3
M  V30 39 1 31 33
M  V30 40 1 34 36
M  V30 41 1 35 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 15 21 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejY\A@@OAdPDBNIMKLlbfbTTrVtRTLRTRbtVbDTFV^AaqQIZjjjjjZfjBHajKArEIY@@ !B_`CW@hc|bKu~`OC|upJH_Ha}_hC~@Gx?bOrH_Wx?b@JH_Wx@b@I~Otb}u{u~Owx?bGuW_]^}_c~H?Gx?bKwWoXa}_c~H?Gx?

>  <Molecule Name>
BTM05485

>  <Molecule Name 2>
BTM05485

>  <InChI>
InChI=1S/C26H33N3O8/c1-3-14(11-36-26-22(32)20(30)21(31)23(37-26)25(34)35)28-24(33)13-7-16-15-5-4-6-17-19(15)12(9-27-17)8-18(16)29(2)10-13/h4-7,9,13-14,18,20-23,26-27,30-32H,3,8,10-11H2,1-2H3,(H,28,33)(H,34,35)/t13-,14+,18-,20?,21?,22?,23?,26?/m1/s1

>  <InChiKey>
UOOZRJFDRPFUOM-ZYDZCWKFSA-N

>  <SMILES>
C=12[C@H](N(C)C[C@@H](C1)C(N[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)CC)=O)CC=4C=5C2=CC=CC5NC4

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H33N3O8

>  <Major_Isotope_Mass>
515.226765

>  <ALogP>
-1.0642

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05485

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

>  <Precursor_SMILE>
C=12[C@H](N(C)C[C@@H](C1)C(N[C@H](CO)CC)=O)CC=3C=4C2=CC=CC4NC3

>  <Precursor_InChI>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

>  <Precursor_InChIKey>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

>  <Precursor_Major_Isotope_Mass>
339.1946

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 O 4.6961 -1.366 0.0 0
M  V30 3 O 5.6961 0.366 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 6.0621 -1.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=1
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 1.732 1.5 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0 CFG=2
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.5 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 N -0.866 -1.9999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 20 C -0.866 -2.9999 0.0 0
M  V30 21 C -3.4641 -0.4999 0.0 0
M  V30 22 C -2.7531 1.0204 0.0 0
M  V30 23 C -2.598 -1.9999 0.0 0
M  V30 24 C -4.4151 -0.1909 0.0 0
M  V30 25 C -3.4641 -1.4999 0.0 0
M  V30 26 C -3.6666 1.4272 0.0 0
M  V30 27 N -5.0029 -0.9999 0.0 0
M  V30 28 C -4.4756 0.8394 0.0 0
M  V30 29 C -4.4151 -1.809 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6
M  V30 7 1 7 8 CFG=1
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 24 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 1 19 17 CFG=3
M  V30 30 1 23 25
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 13 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ek`\JH@N@ehDLBM@@cIICeDeCDeDhmEh`dfaimecejjijZhHbFbpXabRP@ !BUR}_Eha}_`A~Oxa}_c~H@ha}_`BH@gx?RKwWoWx?_c~H_U]}u{u~Oxc|_c~Ho]^}bGu~Ox`B_c|

>  <Molecule Name>
BTM05486

>  <Molecule Name 2>
BTM05486

>  <InChI>
InChI=1S/C20H25N3O5S/c1-3-14(11-28-29(25,26)27)22-20(24)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21H,3,8,10-11H2,1-2H3,(H,22,24)(H,25,26,27)/t13-,14+,18-/m1/s1

>  <InChiKey>
BDYDUADMNUWYDL-QWQRMKEZSA-N

>  <SMILES>
C=12[C@H](N(C)C[C@@H](C1)C(N[C@H](COS(O)(=O)=O)CC)=O)CC=3C=4C2=CC=CC4NC3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H25N3O5S

>  <Major_Isotope_Mass>
419.151492

>  <ALogP>
0.5317

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05486

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

>  <Precursor_SMILE>
C=12[C@H](N(C)C[C@@H](C1)C(N[C@H](CO)CC)=O)CC=3C=4C2=CC=CC4NC3

>  <Precursor_InChI>
InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1

>  <Precursor_InChIKey>
UNBRKDKAWYKMIV-QWQRMKEZSA-N

>  <Precursor_Major_Isotope_Mass>
339.1946

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 2.25 0.0 0
M  V30 2 C 6.4951 1.5 0.0 0
M  V30 3 C 5.1961 2.25 0.0 0
M  V30 4 C 6.4951 0.0 0.0 0
M  V30 5 S 5.1961 3.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 O 4.4461 5.049 0.0 0
M  V30 9 O 3.6961 3.7499 0.0 0
M  V30 10 N 6.4951 4.5 0.0 0 VAL=4
M  V30 11 C 3.8971 0.0 0.0 0
M  V30 12 C 6.4951 6.0 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 O 5.1961 6.75 0.0 0
M  V30 15 C 7.7942 6.75 0.0 0
M  V30 16 O 2.598 -2.25 0.0 0
M  V30 17 N 1.299 0.0 0.0 0
M  V30 18 C 5.1961 8.25 0.0 0
M  V30 19 O 9.0932 6.0 0.0 0
M  V30 20 C 7.7942 8.25 0.0 0
M  V30 21 N 0.0 -0.75 0.0 0
M  V30 22 C 3.8971 9.0 0.0 0
M  V30 23 C 6.4951 9.0 0.0 0
M  V30 24 O 9.0932 9.0 0.0 0
M  V30 25 C -1.3703 -0.1398 0.0 0
M  V30 26 C -0.1567 -2.2417 0.0 0
M  V30 27 O 2.598 8.25 0.0 0
M  V30 28 O 3.8971 10.5 0.0 0
M  V30 29 O 6.4951 10.5 0.0 0
M  V30 30 C -2.374 -1.2546 0.0 0
M  V30 31 C -1.8338 1.2866 0.0 0
M  V30 32 C -1.624 -2.5536 0.0 0
M  V30 33 C 0.9579 -3.2454 0.0 0
M  V30 34 C -3.8412 -0.9427 0.0 0
M  V30 35 C -3.301 1.5985 0.0 0
M  V30 36 C -4.3047 0.4838 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 2 25 30
M  V30 30 1 25 31
M  V30 31 1 26 32
M  V30 32 1 26 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 34 36
M  V30 36 1 7 11
M  V30 37 1 20 23
M  V30 38 1 30 32
M  V30 39 1 35 36
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^\ID@I@bnAKODnemc`H``HrJJIRJiQQJYSJJKQRhlJYMW_HxpPKETuUUSPT@T@@@ !BzfC@IdlDUMojXNi`cMcpWZUoRpQTv~i`iV?@IdnDpBYTN~i`UCojXJUopB[@IfCjDyb_FUS[UMm~@Ha}KI`?_h`Bb@JH_P

>  <Molecule Name>
BTM05487

>  <Molecule Name 2>
BTM05487

>  <InChI>
InChI=1S/C22H25ClN3O9S/c1-10-8-11-4-2-3-5-14(11)26(10)24-20(30)12-6-7-13(23)15(9-12)36(33,34)25-21-18(29)16(27)17(28)19(35-21)22(31)32/h2-7,9-10,16-19,21,27-29H,8,25H2,1H3,(H,24,30)(H,31,32)

>  <InChiKey>
YHWGYXFLUYESPT-UHFFFAOYSA-N

>  <SMILES>
S(C=1C=C(C(NN2C3=C(C=CC=C3)CC2C)=O)C=CC1Cl)(=O)(=O)[NH2]C4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25ClN3O9S

>  <Major_Isotope_Mass>
542.100003

>  <ALogP>
0.5793

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05487

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NDDAHWYSQHTHNT-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(C=1C=C(C(NN2C3=C(C=CC=C3)CC2C)=O)C=CC1Cl)(=O)(=O)N

>  <Precursor_InChI>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)

>  <Precursor_InChIKey>
NDDAHWYSQHTHNT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
365.06

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -3.4641 -1.4999 0.0 0
M  V30 17 O -4.538 0.9781 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -4.3301 -1.9999 0.0 0
M  V30 20 C -5.5325 1.0826 0.0 0 CFG=2
M  V30 21 C -5.1961 -1.4999 0.0 0
M  V30 22 C -5.9392 0.1691 0.0 0 CFG=1
M  V30 23 C -6.3533 1.752 0.0 0 CFG=1
M  V30 24 C -6.1574 -1.8759 0.0 0
M  V30 25 C -6.8619 -0.2936 0.0 0 CFG=2
M  V30 26 C -6.9715 0.8999 0.0 0
M  V30 27 O -6.1538 2.7319 0.0 0
M  V30 28 C -7.3137 1.4733 0.0 0
M  V30 29 C -6.9664 -1.2881 0.0 0 CFG=1
M  V30 30 C -7.4907 0.4249 0.0 0
M  V30 31 C -7.966 0.4981 0.0 0
M  V30 32 N -8.0418 -0.5002 0.0 0 CHG=1
M  V30 33 C -9.0366 -0.3986 0.0 0
M  V30 34 C -8.6272 -1.3109 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 20 17 CFG=3
M  V30 20 2 18 21
M  V30 21 1 22 18
M  V30 22 1 23 20
M  V30 23 1 21 24
M  V30 24 1 25 22
M  V30 25 1 22 26 CFG=1
M  V30 26 1 23 27 CFG=3
M  V30 27 1 23 28
M  V30 28 1 29 24
M  V30 29 1 25 30 CFG=3
M  V30 30 1 26 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 32 33
M  V30 33 1 32 34
M  V30 34 1 9 11
M  V30 35 1 19 21
M  V30 36 1 20 22
M  V30 37 1 25 29
M  V30 38 2 28 30
M  V30 39 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 20 22 23 25 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ed^XI@HO`DBNIMK@eoirJZIQSIZZIJYJJIHfBJIEYUCG[WO_MUUUPPQUUUUQSTYJjMPYGP@ !BoIi~sKsE_iM|fcpe_lp|QWzS_Ij|fgwEoLU~d?vZKLO}q_wEdwM}fgxSoaO}q_wE?Yj|QWte_aM~Dw}~_\WzPzNi

>  <Molecule Name>
BTM05488

>  <Molecule Name 2>
BTM05488

>  <InChI>
InChI=1S/C24H29NO9/c1-25(2)8-7-24-11-4-5-13(26)21(24)33-19-14(6-3-10(15(19)24)9-12(11)25)32-23-18(29)16(27)17(28)20(34-23)22(30)31/h3-6,11-13,16-18,20-21,23,26-29H,7-9H2,1-2H3/p+1/t11-,12-,13-,16?,17?,18?,20?,21-,23?,24-/m0/s1

>  <InChiKey>
KRKHIZOJRNMFFV-GUSFVPLCSA-O

>  <SMILES>
O1[C@@H]2[C@]34[C@H]([C@@H]([N+](CC3)(C)C)CC5=C4C1=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5)C=C[C@@H]2O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H30NO9

>  <Major_Isotope_Mass>
476.192057

>  <ALogP>
-1.8726

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05488

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UJSDOZFJXZOOGN-YKRRISCLSA-O

>  <Precursor_SMILE>
O1[C@@H]2[C@]34[C@H]([C@@H]([N+](CC3)(C)C)CC5=C4C1=C(O)C=C5)C=C[C@@H]2O

>  <Precursor_InChI>
InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12-,14-,17-,18-/m0/s1

>  <Precursor_InChIKey>
UJSDOZFJXZOOGN-YKRRISCLSA-O

>  <Precursor_Major_Isotope_Mass>
300.1599

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C 0.0 -1.5 0.0 0
M  V30 8 C -0.866 0.0 0.0 0 CFG=2
M  V30 9 C -0.9619 -1.9484 0.0 0
M  V30 10 O -1.0739 0.9781 0.0 0
M  V30 11 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 12 C -1.732 -1.4999 0.0 0 CFG=2
M  V30 13 C -2.0684 1.0826 0.0 0
M  V30 14 C -2.4751 0.1691 0.0 0
M  V30 15 C -0.6055 -1.2454 0.0 0
M  V30 16 C -2.6933 -1.8759 0.0 0 CFG=1
M  V30 17 C -2.8892 1.752 0.0 0
M  V30 18 C -3.3978 -0.2936 0.0 0
M  V30 19 C -0.6643 -2.2954 0.0 0
M  V30 20 N -1.5991 -2.6724 0.0 0 CHG=1
M  V30 21 C -3.5023 -1.2881 0.0 0
M  V30 22 O -2.6897 2.7319 0.0 0
M  V30 23 C -3.8496 1.4733 0.0 0
M  V30 24 C -4.0885 0.5023 0.0 0
M  V30 25 C -2.1818 -3.485 0.0 0
M  V30 26 C -1.1867 -3.5833 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 2 7 9
M  V30 9 1 8 10 CFG=1
M  V30 10 1 11 8
M  V30 11 1 12 9 CFG=1
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15 CFG=3
M  V30 15 1 16 12
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 2 17 23
M  V30 23 2 18 24
M  V30 24 1 20 25
M  V30 25 1 20 26
M  V30 26 1 11 12
M  V30 27 2 13 14
M  V30 28 1 18 21
M  V30 29 1 19 20
M  V30 30 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 6 8 11 12 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
feo`rDLpQ`dj`BLsddatRbRbRRbbtUhuheSeoUjijj`j`jJJTgDjZWh@ !BZZLSSo{LoDU}Vgte?bq}Vlqt_Ui~KAN\_bq}fgvZ_ls}fg}~?\U~KKrZ_Yi~sOiChzd

>  <Molecule Name>
BTM05489

>  <Molecule Name 2>
BTM05489

>  <InChI>
InChI=1S/C18H21NO6S/c1-19(2)8-7-18-11-4-6-14(25-26(21,22)23)17(18)24-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17H,7-9H2,1-2H3,(H-,20,21,22,23)/p+1/t11-,12-,14-,17-,18-/m0/s1

>  <InChiKey>
YKJFKURIKHWVRB-YKRRISCLSA-O

>  <SMILES>
O1[C@@H]2[C@]34[C@H]([C@@H]([N+](CC3)(C)C)CC5=C4C1=C(O)C=C5)C=C[C@@H]2OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H22NO6S

>  <Major_Isotope_Mass>
380.116783

>  <ALogP>
-0.1192

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05489

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
UJSDOZFJXZOOGN-YKRRISCLSA-O

>  <Precursor_SMILE>
O1[C@@H]2[C@]34[C@H]([C@@H]([N+](CC3)(C)C)CC5=C4C1=C(O)C=C5)C=C[C@@H]2O

>  <Precursor_InChI>
InChI=1S/C18H21NO3/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,21H,7-9H2,1-2H3/p+1/t11-,12-,14-,17-,18-/m0/s1

>  <Precursor_InChIKey>
UJSDOZFJXZOOGN-YKRRISCLSA-O

>  <Precursor_Major_Isotope_Mass>
300.1599

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 62 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.9039 -1.5932 0.0 0
M  V30 2 C 12.9903 -1.9999 0.0 0
M  V30 3 C 14.573 -2.3364 0.0 0
M  V30 4 C 13.0949 -2.9945 0.0 0
M  V30 5 C 12.1243 -1.4999 0.0 0
M  V30 6 N 14.073 -3.2024 0.0 0
M  V30 7 O 11.2583 -1.9999 0.0 0
M  V30 8 C 10.3923 -1.4999 0.0 0
M  V30 9 O 9.5262 -1.9999 0.0 0
M  V30 10 N 10.3923 -0.4999 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0 CFG=2
M  V30 12 C 8.6602 -0.5 0.0 0 CFG=1
M  V30 13 C 9.5262 1.0 0.0 0
M  V30 14 O 8.6602 -1.5 0.0 0
M  V30 15 C 7.7942 0.0 0.0 0
M  V30 16 C 10.3923 1.5 0.0 0
M  V30 17 C 7.7942 -2.0 0.0 0
M  V30 18 C 7.7942 0.9999 0.0 0 CFG=1
M  V30 19 C 10.3923 2.5 0.0 0
M  V30 20 C 11.2583 1.0 0.0 0
M  V30 21 O 6.9282 -1.5 0.0 0
M  V30 22 C 7.7942 -3.0 0.0 0
M  V30 23 N 6.9282 1.4999 0.0 0
M  V30 24 C 8.6602 1.5 0.0 0
M  V30 25 C 11.2583 3.0 0.0 0
M  V30 26 C 12.1243 1.5 0.0 0
M  V30 27 C 6.0621 -2.0 0.0 0
M  V30 28 O 8.6602 -3.5 0.0 0
M  V30 29 C 6.9282 -3.5 0.0 0
M  V30 30 C 6.0621 0.9999 0.0 0
M  V30 31 C 8.6602 2.5 0.0 0
M  V30 32 C 12.1243 2.5 0.0 0
M  V30 33 C 5.1961 -1.5 0.0 0
M  V30 34 C 6.0621 -3.0 0.0 0
M  V30 35 O 6.9282 -4.5 0.0 0
M  V30 36 O 6.0621 0.0 0.0 0
M  V30 37 C 5.1961 1.4999 0.0 0 CFG=1
M  V30 38 C 9.5262 3.0 0.0 0
M  V30 39 C 7.7942 2.9999 0.0 0
M  V30 40 O 5.1961 -0.5 0.0 0
M  V30 41 O 4.3301 -2.0 0.0 0
M  V30 42 O 5.1961 -3.5 0.0 0
M  V30 43 N 5.1961 2.4999 0.0 0
M  V30 44 C 4.3301 0.9999 0.0 0
M  V30 45 C 9.5262 4.0 0.0 0
M  V30 46 C 7.7942 3.9999 0.0 0
M  V30 47 C 6.0621 2.9999 0.0 0
M  V30 48 C 4.3301 0.0 0.0 0
M  V30 49 C 3.4641 1.4999 0.0 0
M  V30 50 C 8.6602 4.5 0.0 0
M  V30 51 O 6.9282 2.4999 0.0 0
M  V30 52 N 6.0621 3.9999 0.0 0
M  V30 53 C 5.1961 4.5 0.0 0
M  V30 54 C 6.9282 4.4999 0.0 0
M  V30 55 C 5.1961 5.4999 0.0 0
M  V30 56 N 4.3871 6.0877 0.0 0
M  V30 57 C 6.0051 6.0877 0.0 0
M  V30 58 C 4.6961 7.0388 0.0 0
M  V30 59 S 5.6961 7.0388 0.0 0
M  V30 60 C 4.1083 7.8478 0.0 0
M  V30 61 C 3.1138 7.7433 0.0 0
M  V30 62 C 4.5151 8.7614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 11 10 CFG=3
M  V30 11 1 12 11
M  V30 12 1 11 13
M  V30 13 1 12 14 CFG=1
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 18 15
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23 CFG=1
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 21 27
M  V30 27 1 22 28
M  V30 28 1 22 29
M  V30 29 1 23 30
M  V30 30 1 24 31
M  V30 31 2 25 32
M  V30 32 1 27 33
M  V30 33 1 27 34
M  V30 34 1 29 35
M  V30 35 2 30 36
M  V30 36 1 37 30
M  V30 37 2 31 38
M  V30 38 1 31 39
M  V30 39 2 33 40
M  V30 40 1 33 41
M  V30 41 1 34 42
M  V30 42 1 37 43 CFG=3
M  V30 43 1 37 44
M  V30 44 1 38 45
M  V30 45 2 39 46
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 44 49
M  V30 49 2 45 50
M  V30 50 2 47 51
M  V30 51 1 47 52
M  V30 52 1 52 53
M  V30 53 1 52 54
M  V30 54 1 53 55
M  V30 55 1 55 56
M  V30 56 2 55 57
M  V30 57 2 56 58
M  V30 58 1 57 59
M  V30 59 1 58 60
M  V30 60 1 60 61
M  V30 61 1 60 62
M  V30 62 1 4 6
M  V30 63 1 26 32
M  V30 64 1 29 34
M  V30 65 1 46 50
M  V30 66 1 58 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 11 12 18 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ggrEahP@JDahjs]f@bpTvHlWHUJS@@a\DYHhmeLhhdeEEDdhdmLhihcDjhmGEhdmLEBY|NPkTZ\niffjjhJhJjJfAj`jFjejhbHJEhdRDh@@ !Bq@YmCG{xcNvbcNSjcNtQn~SjKocdzmNbEATn~B{x{kodznSjtzIskYPUcNwa@B{xKo`^n?PRGoodzoPRtzJsKYPUeITn~Hsmh_`TERoJGkl^n~SjD[otDoPRcNvkiXsmEATQn~SjcNtn~NSjuGUVaAs|~LzDRWslAil

>  <Molecule Name>
BTM05490

>  <Molecule Name 2>
BTM05490

>  <InChI>
InChI=1S/C43H56N6O11S2/c1-24(2)33(48-42(56)49(5)20-29-22-61-39(46-29)25(3)4)38(53)45-28(16-26-12-8-6-9-13-26)18-32(59-41-36(52)34(50)35(51)37(60-41)40(54)55)31(17-27-14-10-7-11-15-27)47-43(57)58-21-30-19-44-23-62-30/h6-15,19,22-25,28,31-37,41,50-52H,16-18,20-21H2,1-5H3,(H,45,53)(H,47,57)(H,48,56)(H,54,55)/t28-,31-,32-,33-,34?,35?,36?,37?,41?/m0/s1

>  <InChiKey>
WMFKMLDNCXIXQE-LDWTXCDDSA-N

>  <SMILES>
C(N(CC=1N=C(SC1)C(C)C)C)(N[C@@H](C(C)C)C(N[C@H](C[C@@H]([C@H](CC=2C=CC=CC2)NC(OCC3=CN=CS3)=O)OC4OC(C(O)=O)C(C(C4O)O)O)CC=5C=CC=CC5)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H56N6O11S2

>  <Major_Isotope_Mass>
896.344849

>  <ALogP>
2.0061

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05490

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

>  <Precursor_SMILE>
C(N(CC=1N=C(SC1)C(C)C)C)(N[C@@H](C(C)C)C(N[C@H](C[C@@H]([C@H](CC=2C=CC=CC2)NC(OCC3=CN=CS3)=O)O)CC=4C=CC=CC4)=O)=O

>  <Precursor_InChI>
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

>  <Precursor_InChIKey>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

>  <Precursor_Major_Isotope_Mass>
720.3127

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 14.2894 1.4999 0.0 0
M  V30 2 O 12.7894 1.4999 0.0 0
M  V30 3 O 15.7894 1.4999 0.0 0
M  V30 4 O 14.2894 0.0 0.0 0
M  V30 5 O 14.2894 2.9999 0.0 0
M  V30 6 C 12.9903 -0.75 0.0 0 CFG=2
M  V30 7 C 12.9903 -2.25 0.0 0 CFG=1
M  V30 8 C 11.6913 0.0 0.0 0
M  V30 9 N 11.6913 -3.0 0.0 0
M  V30 10 C 14.2894 -2.9999 0.0 0
M  V30 11 C 10.3923 -0.75 0.0 0 CFG=1
M  V30 12 C 11.6913 -4.5 0.0 0
M  V30 13 C 15.5884 -2.2499 0.0 0
M  V30 14 N 9.0932 0.0 0.0 0
M  V30 15 C 10.3923 -2.25 0.0 0
M  V30 16 O 12.9903 -5.25 0.0 0
M  V30 17 O 10.3923 -5.25 0.0 0
M  V30 18 C 16.8874 -2.9999 0.0 0
M  V30 19 C 15.5884 -0.7499 0.0 0
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 C 9.0932 -3.0 0.0 0
M  V30 22 C 10.3923 -6.75 0.0 0
M  V30 23 C 18.1865 -2.2499 0.0 0
M  V30 24 C 16.8874 0.0 0.0 0
M  V30 25 O 10.3923 2.25 0.0 0
M  V30 26 C 7.7942 2.25 0.0 0 CFG=1
M  V30 27 C 9.0932 -4.5 0.0 0
M  V30 28 C 7.7942 -2.25 0.0 0
M  V30 29 C 9.0932 -7.5 0.0 0
M  V30 30 C 18.1865 -0.7499 0.0 0
M  V30 31 N 7.7942 3.75 0.0 0
M  V30 32 C 6.4951 1.5 0.0 0
M  V30 33 C 7.7942 -5.25 0.0 0
M  V30 34 C 6.4951 -3.0 0.0 0
M  V30 35 S 7.7229 -6.8898 0.0 0
M  V30 36 C 8.9364 -8.9917 0.0 0
M  V30 37 C 6.4951 4.5 0.0 0
M  V30 38 C 6.4951 0.0 0.0 0
M  V30 39 C 5.1961 2.25 0.0 0
M  V30 40 C 6.4951 -4.5 0.0 0
M  V30 41 C 6.7192 -8.0046 0.0 0
M  V30 42 N 7.4692 -9.3036 0.0 0
M  V30 43 O 5.1961 3.75 0.0 0
M  V30 44 N 6.4951 6.0 0.0 0
M  V30 45 C 5.1961 6.75 0.0 0
M  V30 46 C 7.7942 6.75 0.0 0
M  V30 47 C 5.1961 8.25 0.0 0
M  V30 48 N 3.9826 9.1316 0.0 0
M  V30 49 C 6.4096 9.1316 0.0 0
M  V30 50 C 4.4461 10.5582 0.0 0
M  V30 51 S 5.9461 10.5582 0.0 0
M  V30 52 C 3.5644 11.7717 0.0 0
M  V30 53 C 2.0726 11.6149 0.0 0
M  V30 54 C 4.1745 13.1421 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 11 8
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 2 20 25
M  V30 25 1 26 20
M  V30 26 2 21 27
M  V30 27 1 21 28
M  V30 28 1 22 29
M  V30 29 2 23 30
M  V30 30 1 26 31 CFG=3
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 29 35
M  V30 35 2 29 36
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 33 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 2 37 43
M  V30 43 1 37 44
M  V30 44 1 44 45
M  V30 45 1 44 46
M  V30 46 1 45 47
M  V30 47 1 47 48
M  V30 48 2 47 49
M  V30 49 2 48 50
M  V30 50 1 49 51
M  V30 51 1 50 52
M  V30 52 1 52 53
M  V30 53 1 52 54
M  V30 54 1 24 30
M  V30 55 1 34 40
M  V30 56 2 41 42
M  V30 57 1 50 51
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 11 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efyvAL@AKGi]_XDLBO@aeP@aDHSBBbH`laHQDRDaHQLQDaHQBaDRLRDqD`XSHQDrNkh^QYXtujjjjXJ`XHhIjJZjVjAbJDqEIM@@ !ByAmhGALgS]ARcxCQDr\lFEJOwxz@tQLgS]Am}uJOKAc_ceJOwxx?xXCQDr\SI}G_S]Am}rMhKAaRc}~NKA`?xS?a@GzexDwP`MEMtBMhFfBXKBpXwxyMtALgwxz}bDo[GqfOtmmT[zWFp@

>  <Molecule Name>
BTM05491

>  <Molecule Name 2>
BTM05491

>  <InChI>
InChI=1S/C37H48N6O8S3/c1-24(2)33(42-36(45)43(5)20-29-22-52-35(40-29)25(3)4)34(44)39-28(16-26-12-8-6-9-13-26)18-32(51-54(47,48)49)31(17-27-14-10-7-11-15-27)41-37(46)50-21-30-19-38-23-53-30/h6-15,19,22-25,28,31-33H,16-18,20-21H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)(H,47,48,49)/t28-,31-,32-,33-/m0/s1

>  <InChiKey>
MDZQJEZYNJEVPP-XGKFQTDJSA-N

>  <SMILES>
C(N(CC=1N=C(SC1)C(C)C)C)(N[C@@H](C(C)C)C(N[C@H](C[C@@H]([C@H](CC=2C=CC=CC2)NC(OCC3=CN=CS3)=O)OS(O)(=O)=O)CC=4C=CC=CC4)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H48N6O8S3

>  <Major_Isotope_Mass>
800.269575

>  <ALogP>
3.602

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05491

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

>  <Precursor_SMILE>
C(N(CC=1N=C(SC1)C(C)C)C)(N[C@@H](C(C)C)C(N[C@H](C[C@@H]([C@H](CC=2C=CC=CC2)NC(OCC3=CN=CS3)=O)O)CC=4C=CC=CC4)=O)=O

>  <Precursor_InChI>
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

>  <Precursor_InChIKey>
NCDNCNXCDXHOMX-XGKFQTDJSA-N

>  <Precursor_Major_Isotope_Mass>
720.3127

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.6116 -9.8007 0.0 0
M  V30 2 C 1.3058 -9.0468 0.0 0
M  V30 3 C 1.3058 -7.539 0.0 0
M  V30 4 C 0.0 -9.8007 0.0 0
M  V30 5 C 2.6116 -6.7851 0.0 0
M  V30 6 C 0.0 -6.7851 0.0 0
M  V30 7 C 0.0 -11.3085 0.0 0
M  V30 8 C -1.3058 -9.0468 0.0 0
M  V30 9 O 3.9174 -7.539 0.0 0
M  V30 10 C 2.6116 -5.2773 0.0 0
M  V30 11 C -1.3058 -7.539 0.0 0
M  V30 12 C 0.0 -5.2773 0.0 0
M  V30 13 O 1.3058 -12.0624 0.0 0
M  V30 14 C -1.3058 -12.0624 0.0 0
M  V30 15 C -2.6116 -9.8007 0.0 0
M  V30 16 C 1.3058 -4.5234 0.0 0
M  V30 17 C 3.9174 -4.5234 0.0 0 CFG=1
M  V30 18 O -2.6116 -6.7851 0.0 0
M  V30 19 O -1.3058 -4.5234 0.0 0
M  V30 20 C 2.6116 -11.3085 0.0 0
M  V30 21 C -2.6116 -11.3085 0.0 0
M  V30 22 C 1.3058 -3.0156 0.0 0
M  V30 23 O 5.2232 -5.2773 0.0 0
M  V30 24 C 3.9174 -3.0156 0.0 0
M  V30 25 C -1.3058 -3.0156 0.0 0
M  V30 26 C 2.6116 -2.2617 0.0 0 CFG=1
M  V30 27 C 6.529 -4.5234 0.0 0 CFG=2
M  V30 28 O 0.0 -2.2617 0.0 0
M  V30 29 C -2.6116 -2.2617 0.0 0
M  V30 30 O 3.9174 -1.5078 0.0 0
M  V30 31 C 2.6372 -0.9598 0.0 0
M  V30 32 O 7.8348 -5.2773 0.0 0
M  V30 33 C 6.529 -3.0156 0.0 0
M  V30 34 C 0.0 -0.7539 0.0 0
M  V30 35 O -3.9174 -3.0156 0.0 0
M  V30 36 C -2.6116 -0.7539 0.0 0
M  V30 37 O 1.4541 -0.2866 0.0 0
M  V30 38 C 3.9174 0.0 0.0 0
M  V30 39 C 9.1406 -4.5234 0.0 0 CFG=2
M  V30 40 C 7.8348 -2.2617 0.0 0 CFG=1
M  V30 41 C 1.2067 0.1914 0.0 0
M  V30 42 C -1.3058 0.0 0.0 0
M  V30 43 O -3.9174 0.0 0.0 0
M  V30 44 O 5.2232 -0.7539 0.0 0
M  V30 45 C 9.1406 -3.0156 0.0 0 CFG=2
M  V30 46 C 10.4464 -5.2773 0.0 0
M  V30 47 N 7.8348 -0.7539 0.0 0
M  V30 48 O 2.5697 -0.4177 0.0 0
M  V30 49 O 1.3058 1.5078 0.0 0
M  V30 50 O -1.3058 1.5078 0.0 0
M  V30 51 O 10.4464 -2.2617 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 2 10 16
M  V30 16 1 17 10
M  V30 17 2 11 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 2 14 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=3
M  V30 23 1 17 24
M  V30 24 1 19 25
M  V30 25 1 26 22
M  V30 26 1 27 23 CFG=1
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30 CFG=3
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 29 35
M  V30 35 1 29 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 1 39 32
M  V30 39 1 40 33
M  V30 40 1 34 41
M  V30 41 1 34 42
M  V30 42 1 36 43
M  V30 43 1 38 44
M  V30 44 1 45 39
M  V30 45 1 39 46 CFG=3
M  V30 46 1 40 47 CFG=3
M  V30 47 2 41 48
M  V30 48 1 41 49
M  V30 49 1 42 50
M  V30 50 1 45 51 CFG=3
M  V30 51 1 8 11
M  V30 52 1 12 16
M  V30 53 1 15 21
M  V30 54 1 24 26
M  V30 55 1 36 42
M  V30 56 1 40 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 17 26 27 39 40 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elqxH`@GPACHdfmkodRU]_Pxt|bbbbbbbtRRrfJtTTRfbRfrbTQxTt|\JzfqeyMZ@Hb@fbjjjjijjjfjBi`JSQYLkfFh@ !B_hOm~ZKy{[i~`zJz_hM~wNwyhogm~W{\hofb~WzC{[i~`qH{hki~`~wy_msm~YUS{[kmndM~^ntCsbd}_msm~_gmwGxEGW|iJ`wmnnvz`wyz{[kmqR_m~W{\{_fK{Ogm~^wmn`

>  <Molecule Name>
BTM05492

>  <Molecule Name 2>
BTM05492

>  <InChI>
InChI=1S/C33H37NO17/c1-10-22(37)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)25(40)20-21(23(38)11-4-3-5-14(47-2)18(11)24(20)39)29(12)50-32-28(43)26(41)27(42)30(51-32)31(44)45/h3-5,10,13,15,17,22,26-28,30,32,35,37,40-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,17-,22+,26?,27?,28?,30?,32?,33-/m0/s1

>  <InChiKey>
NJANEZUZXBAVAE-RJKNVCKASA-N

>  <SMILES>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(OC6OC(C(O)C(O)C6O)C(O)=O)C3C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H37NO17

>  <Major_Isotope_Mass>
719.206149

>  <ALogP>
-2.3932

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05492

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_SMILE>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1

>  <Precursor_InChI>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <Precursor_InChIKey>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_Major_Isotope_Mass>
543.174

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 51 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.2954 -9.8758 0.0 0
M  V30 2 C 1.2977 -8.8085 0.0 0
M  V30 3 C 1.3008 -7.5106 0.0 0
M  V30 4 C 0.0 -9.7638 0.0 0
M  V30 5 C 2.6017 -6.7595 0.0 0
M  V30 6 C 0.0 -6.7595 0.0 0
M  V30 7 C 0.0 -11.2659 0.0 0
M  V30 8 C -1.3008 -9.0127 0.0 0
M  V30 9 O 3.9026 -7.5106 0.0 0
M  V30 10 C 2.6017 -5.2574 0.0 0
M  V30 11 C -1.3008 -7.5106 0.0 0
M  V30 12 C 0.0 -5.2574 0.0 0
M  V30 13 O 1.1573 -11.8608 0.0 0
M  V30 14 C -1.3008 -12.017 0.0 0
M  V30 15 C -2.6017 -9.7638 0.0 0
M  V30 16 C 3.9026 -9.0127 0.0 0
M  V30 17 C 1.3008 -4.5063 0.0 0
M  V30 18 C 3.9026 -4.5063 0.0 0 CFG=1
M  V30 19 O -2.6017 -6.7595 0.0 0
M  V30 20 O -1.3008 -4.5063 0.0 0
M  V30 21 C 1.3008 -13.5191 0.0 0
M  V30 22 C -2.6017 -11.2659 0.0 0
M  V30 23 O 5.2035 -9.7638 0.0 0
M  V30 24 C 2.8013 -9.6909 0.0 0
M  V30 25 C 1.3008 -3.0042 0.0 0
M  V30 26 O 5.2035 -5.2574 0.0 0
M  V30 27 C 3.9026 -3.0042 0.0 0
M  V30 28 C 5.2035 -11.2659 0.0 0
M  V30 29 O 1.3061 -9.3552 0.0 0
M  V30 30 C 2.6017 -11.2659 0.0 0
M  V30 31 C 2.6017 -2.2531 0.0 0 CFG=1
M  V30 32 C 6.5044 -4.5063 0.0 0 CFG=2
M  V30 33 C 6.5044 -12.017 0.0 0
M  V30 34 C 3.9026 -12.017 0.0 0
M  V30 35 O 1.3863 -12.3823 0.0 0
M  V30 36 O 3.9026 -1.5021 0.0 0
M  V30 37 C 2.6017 -0.751 0.0 0
M  V30 38 O 7.8052 -5.2574 0.0 0
M  V30 39 C 6.5044 -3.0042 0.0 0
M  V30 40 O 7.8052 -11.2659 0.0 0
M  V30 41 O 6.5044 -13.5191 0.0 0
M  V30 42 O 3.9026 -13.5191 0.0 0
M  V30 43 O 3.9026 0.0 0.0 0
M  V30 44 C 1.3008 0.0 0.0 0
M  V30 45 C 9.1061 -4.5063 0.0 0 CFG=2
M  V30 46 C 7.8052 -2.2531 0.0 0 CFG=1
M  V30 47 O 0.0 -0.751 0.0 0
M  V30 48 C 9.1061 -3.0042 0.0 0 CFG=2
M  V30 49 C 10.407 -5.2574 0.0 0
M  V30 50 N 7.8052 -0.751 0.0 0
M  V30 51 O 10.407 -2.2531 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 18 10
M  V30 18 2 11 19
M  V30 19 1 12 20
M  V30 20 1 13 21
M  V30 21 2 14 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 1 18 26 CFG=3
M  V30 26 1 18 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 24 30
M  V30 30 1 31 25
M  V30 31 1 32 26 CFG=1
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 31 36 CFG=3
M  V30 36 1 31 37
M  V30 37 1 32 38
M  V30 38 1 32 39
M  V30 39 2 33 40
M  V30 40 1 33 41
M  V30 41 1 34 42
M  V30 42 2 37 43
M  V30 43 1 37 44
M  V30 44 1 45 38
M  V30 45 1 46 39
M  V30 46 1 44 47
M  V30 47 1 48 45
M  V30 48 1 45 49 CFG=3
M  V30 49 1 46 50 CFG=3
M  V30 50 1 48 51 CFG=3
M  V30 51 1 8 11
M  V30 52 1 12 17
M  V30 53 1 15 22
M  V30 54 1 27 31
M  V30 55 1 30 34
M  V30 56 1 46 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 18 31 32 45 46 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
elqxH`@HpACDlficd\Z^QYUWT|bbbbbbbRbRVbTZbVfTTTQbSTVxTtB\jV^nam}Z@HbBIhjjjjjiijjjBibJOSyFjv^h@ !BFnaHubMTGDlZzE^IFn`cRtcVHuQHubVgHuPcUAjgFn`\RqkhFnaWbQkhh|mHRTcV_c]Huaig{EPZyqqK@FNcRtaIRDgx[QqT_c_xXe]VFf^ZYrWhRHgx[_amGESxXgxw~FKx[P

>  <Molecule Name>
BTM05493

>  <Molecule Name 2>
BTM05493

>  <InChI>
InChI=1S/C33H37NO17/c1-10-22(37)13(34)6-17(48-10)49-15-8-33(46,16(36)9-35)7-12-19(15)29(50-32-28(43)26(41)27(42)30(51-32)31(44)45)21-20(24(12)39)23(38)11-4-3-5-14(47-2)18(11)25(21)40/h3-5,10,13,15,17,22,26-28,30,32,35,37,39,41-43,46H,6-9,34H2,1-2H3,(H,44,45)/t10-,13-,15-,17-,22+,26?,27?,28?,30?,32?,33-/m0/s1

>  <InChiKey>
HFBKXRBXWJATRK-RJKNVCKASA-N

>  <SMILES>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(OC4OC(C(O)C(O)C4O)C(O)=O)=C5C(=O)C6=C(OC)C=CC=C6C(=O)C5=C(O)C3C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H37NO17

>  <Major_Isotope_Mass>
719.206149

>  <ALogP>
-2.3932

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05493

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_SMILE>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1

>  <Precursor_InChI>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <Precursor_InChIKey>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_Major_Isotope_Mass>
543.174

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 O 2.9641 -1.366 0.0 0
M  V30 3 O 3.9641 0.366 0.0 0
M  V30 4 O 2.598 0.0 0.0 0
M  V30 5 O 4.3301 -0.9999 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 O 0.866 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0 CFG=2
M  V30 10 O 0.866 -1.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 15 C -2.598 0.0 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 O -0.866 -2.9999 0.0 0
M  V30 18 O -2.598 1.0 0.0 0
M  V30 19 C -3.4641 -0.4999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C 0.0 -3.4999 0.0 0 CFG=2
M  V30 22 C -4.3301 0.0 0.0 0
M  V30 23 C -3.4641 -1.4999 0.0 0
M  V30 24 O -2.598 -2.9999 0.0 0
M  V30 25 O 0.0 -4.4999 0.0 0
M  V30 26 C 0.866 -3.0 0.0 0
M  V30 27 O -4.3301 1.0 0.0 0
M  V30 28 C -5.1961 -0.4999 0.0 0
M  V30 29 C -4.3301 -1.9999 0.0 0
M  V30 30 C 0.866 -5.0 0.0 0 CFG=2
M  V30 31 C 1.732 -3.5 0.0 0 CFG=1
M  V30 32 C -5.1961 -1.4999 0.0 0
M  V30 33 C -6.0621 0.0 0.0 0
M  V30 34 O -4.3301 -2.9999 0.0 0
M  V30 35 C 1.732 -4.5 0.0 0 CFG=2
M  V30 36 C 0.866 -6.0 0.0 0
M  V30 37 N 2.598 -3.0 0.0 0
M  V30 38 C -6.0621 -1.9999 0.0 0
M  V30 39 C -6.9282 -0.4999 0.0 0
M  V30 40 O 2.598 -5.0 0.0 0
M  V30 41 O -6.0621 -2.9999 0.0 0
M  V30 42 C -6.9282 -1.4999 0.0 0
M  V30 43 C -5.1961 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 9 7
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=3
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 21 17 CFG=1
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 23 29
M  V30 29 1 30 25
M  V30 30 1 31 26
M  V30 31 2 28 32
M  V30 32 1 28 33
M  V30 33 2 29 34
M  V30 34 1 35 30
M  V30 35 1 30 36 CFG=3
M  V30 36 1 31 37 CFG=3
M  V30 37 1 32 38
M  V30 38 2 33 39
M  V30 39 1 35 40 CFG=3
M  V30 40 1 38 41
M  V30 41 2 38 42
M  V30 42 1 41 43
M  V30 43 1 14 16
M  V30 44 1 20 23
M  V30 45 1 29 32
M  V30 46 1 31 35
M  V30 47 1 39 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 14 21 30 31 35)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_XGH@BXDLBNI@hnaeh^QP@cIICeMIdheDmDhhlmDhdlX[OLfcogdVYUjfjhJBbij`Z`hhhXDUdJUr^bJ@@ !BWqY~@D@VeR?JDD@VmGoJDE|VbKu~@Hc|bOrHoWx@_`A~Ox`Bb@KW?Hb}_`A~@Gx@u{u~Ox`BbOsW?M_|_`BHoWx@u{u~@M^}b@JH?M\B_`BHoX`B

>  <Molecule Name>
BTM05494

>  <Molecule Name 2>
BTM05494

>  <InChI>
InChI=1S/C27H29NO14S/c1-10-22(30)13(28)6-17(41-10)42-15-8-27(35,16(29)9-40-43(36,37)38)7-12-19(15)26(34)21-20(24(12)32)23(31)11-4-3-5-14(39-2)18(11)25(21)33/h3-5,10,13,15,17,22,30,32,34-35H,6-9,28H2,1-2H3,(H,36,37,38)/t10-,13-,15-,17-,22+,27-/m0/s1

>  <InChiKey>
VAZLUWPAARUMPS-TZSSRYMLSA-N

>  <SMILES>
O(CC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H29NO14S

>  <Major_Isotope_Mass>
623.130876

>  <ALogP>
-0.6398

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05494

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_SMILE>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1

>  <Precursor_InChI>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <Precursor_InChIKey>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_Major_Isotope_Mass>
543.174

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S -3.4641 -0.5 0.0 0
M  V30 2 O -2.4641 -0.4999 0.0 0
M  V30 3 O -4.4641 -0.5 0.0 0
M  V30 4 O -3.4641 -1.4999 0.0 0
M  V30 5 O -3.4641 0.5 0.0 0
M  V30 6 C -2.598 -1.9999 0.0 0 CFG=1
M  V30 7 C -2.598 -2.9999 0.0 0 CFG=1
M  V30 8 C -1.732 -1.5 0.0 0 CFG=1
M  V30 9 N -3.4641 -3.4999 0.0 0
M  V30 10 C -1.732 -3.5 0.0 0
M  V30 11 O -0.866 -2.0 0.0 0
M  V30 12 C -1.732 -0.5 0.0 0
M  V30 13 C -0.866 -3.0 0.0 0 CFG=1
M  V30 14 O 0.0 -3.5 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0 CFG=2
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 0.866 -2.0 0.0 0
M  V30 18 C 1.732 -4.4999 0.0 0
M  V30 19 C 2.598 -2.9999 0.0 0
M  V30 20 C 1.732 -1.5 0.0 0 CFG=2
M  V30 21 O 0.866 -5.0 0.0 0
M  V30 22 C 2.598 -4.9999 0.0 0
M  V30 23 C 3.4641 -3.4999 0.0 0
M  V30 24 C 2.598 -2.0 0.0 0
M  V30 25 O 0.866 -1.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0
M  V30 27 C 2.598 -5.9999 0.0 0
M  V30 28 C 3.4641 -4.4999 0.0 0
M  V30 29 O 4.3301 -2.9999 0.0 0
M  V30 30 O 2.598 0.0 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 O 1.732 -6.5 0.0 0
M  V30 33 C 3.4641 -6.4999 0.0 0
M  V30 34 C 4.3301 -4.9999 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 36 C 3.4641 -7.4999 0.0 0
M  V30 37 C 4.3301 -5.9999 0.0 0
M  V30 38 O 5.1961 -4.4999 0.0 0
M  V30 39 O 2.598 -7.9999 0.0 0
M  V30 40 C 4.3301 -7.9999 0.0 0
M  V30 41 C 5.1961 -6.4999 0.0 0
M  V30 42 C 2.598 -8.9999 0.0 0
M  V30 43 C 5.1961 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 10
M  V30 13 1 13 14 CFG=1
M  V30 14 1 15 14 CFG=1
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 20 17
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 2 22 28
M  V30 28 1 23 29
M  V30 29 2 26 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 1 31 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 2 37 41
M  V30 41 1 39 42
M  V30 42 2 40 43
M  V30 43 1 11 13
M  V30 44 1 20 24
M  V30 45 1 23 28
M  V30 46 1 34 37
M  V30 47 1 41 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 6 7 8 13 15 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
em_XGH@AHDLBEKBackodZVP@cIIChhibeEDhhihcED]EhleCLnfmhRQUUjjjjhJBjIfhFBJHXhcDxad\VR@@ !BraA@JWx?upJHoWx?b@KWoXa}bGu~@H`BbKu~Oxb}u{vH@gx?_c}~@Hb}bKwWoU|VeR~H@gx?_c~t^u|i_`BHoXb}eR~H@gx?_c}~@Hb}bKvH@gx?

>  <Molecule Name>
BTM05495

>  <Molecule Name 2>
BTM05495

>  <InChI>
InChI=1S/C27H29NO14S/c1-10-26(42-43(36,37)38)13(28)6-17(40-10)41-15-8-27(35,16(30)9-29)7-12-19(15)25(34)21-20(23(12)32)22(31)11-4-3-5-14(39-2)18(11)24(21)33/h3-5,10,13,15,17,26,29,32,34-35H,6-9,28H2,1-2H3,(H,36,37,38)/t10-,13-,15-,17-,26+,27-/m0/s1

>  <InChiKey>
CLZFZONLMWZUNQ-MZJKOWNBSA-N

>  <SMILES>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](OS(O)(=O)=O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H29NO14S

>  <Major_Isotope_Mass>
623.130876

>  <ALogP>
-0.6398

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05495

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_SMILE>
OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C=3C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C(O)C3C1

>  <Precursor_InChI>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1

>  <Precursor_InChIKey>
AOJJSUZBOXZQNB-TZSSRYMLSA-N

>  <Precursor_Major_Isotope_Mass>
543.174

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.1282 0.9906 0.0 0
M  V30 2 C 4.7159 0.1816 0.0 0
M  V30 3 N 4.3092 -0.7318 0.0 0
M  V30 4 N 5.7105 0.2861 0.0 0
M  V30 5 C 4.897 -1.5408 0.0 0
M  V30 6 C 3.3147 -0.8364 0.0 0 CFG=2
M  V30 7 C 6.2982 -0.5228 0.0 0
M  V30 8 C 5.8915 -1.4363 0.0 0
M  V30 9 O 2.6455 -0.0932 0.0 0
M  V30 10 C 2.8147 -1.7024 0.0 0
M  V30 11 O 7.2928 -0.4182 0.0 0
M  V30 12 C 6.4793 -2.2453 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0 CFG=1
M  V30 14 C 1.8365 -1.4945 0.0 0 CFG=1
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 O 1.0934 -2.1636 0.0 0
M  V30 17 O 0.0 -0.5 0.0 0
M  V30 18 C 1.3013 -3.1418 0.0 0
M  V30 19 O 0.5582 -3.8109 0.0 0
M  V30 20 C 2.2524 -3.4508 0.0 0
M  V30 21 C 0.7661 -4.789 0.0 0
M  V30 22 O 2.9955 -2.7816 0.0 0
M  V30 23 C 2.4603 -4.4289 0.0 0
M  V30 24 C 0.0229 -5.4582 0.0 0
M  V30 25 C 1.7171 -5.098 0.0 0
M  V30 26 O 3.4113 -4.7379 0.0 0
M  V30 27 O -0.928 -5.1491 0.0 0
M  V30 28 O 0.2308 -6.4363 0.0 0
M  V30 29 O 1.925 -6.0762 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQh@DX@IW`ikM^syEEDeDdbdmDhieDsakMFuTtuUUUUMUXhcRt@@ !BbOq~@Hb}bOsW?Hc|bKwQ@H~MbKvH?E~frpQMtC?QOxzMc{|qKB]McpBNS\|?tRpgKB\SFDvOSX|

>  <Molecule Name>
BTM05496

>  <Molecule Name 2>
BTM05496

>  <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(7(4-19)27-8)28-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
ZELHSGIFDKWMGL-UKIQEGICSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)OC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22N2O11

>  <Major_Isotope_Mass>
418.12236

>  <ALogP>
-1.9259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05496

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5051 2.8204 0.0 0
M  V30 2 C 3.4997 2.9249 0.0 0
M  V30 3 N 4.0874 2.1159 0.0 0
M  V30 4 N 3.9064 3.8385 0.0 0
M  V30 5 C 5.082 2.2205 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 7 C 4.9009 3.943 0.0 0
M  V30 8 C 5.4887 3.134 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0
M  V30 11 O 5.3076 4.8566 0.0 0
M  V30 12 C 6.4832 3.2385 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 O -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 O 0.866 -2.0 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -2.598 0.0 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 O -0.866 -2.9999 0.0 0
M  V30 27 O -2.598 1.0 0.0 0
M  V30 28 O -3.4641 -0.4999 0.0 0
M  V30 29 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 8
M  V30 30 1 13 14
M  V30 31 1 23 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkQh@DX@IW`ikM^syEEDeDdbeeDhieDsakMFuTtuUUUUMUXhcRt@@ !BbOq~@Hb}bOsW?Hc|bKwQ@H~MbKvH?E~frpQMtM?QOxyMtK~NkAaMt@AQsY@?SjpXkNccitwPs]@

>  <Molecule Name>
BTM05497

>  <Molecule Name 2>
BTM05497

>  <InChI>
InChI=1S/C16H22N2O11/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(28-8)4-27-15-11(22)9(20)10(21)12(29-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,17,23,26)/t6-,7+,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
FLISVGDMHAUJRC-UKIQEGICSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](COC3OC(C(O)=O)C(C(C3O)O)O)[C@H](C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H22N2O11

>  <Major_Isotope_Mass>
418.12236

>  <ALogP>
-1.9259

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05497

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 C -2.9839 0.1816 0.0 0
M  V30 15 C -3.1649 -1.5408 0.0 0
M  V30 16 O -2.3961 0.9906 0.0 0
M  V30 17 N -3.9784 0.2861 0.0 0
M  V30 18 C -4.1595 -1.4363 0.0 0
M  V30 19 C -4.5662 -0.5228 0.0 0
M  V30 20 C -4.7472 -2.2453 0.0 0
M  V30 21 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 10 12
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPJ@CA`cANJ|T@QddarbTQbbrTmQRmUUUSMMXYARR@@ !BxP@`~eJOwxz@tUJOPNf}Ux{_wsETvxb}_c~H?M^}bKvHoXc|bOrHoP

>  <Molecule Name>
BTM05498

>  <Molecule Name 2>
BTM05498

>  <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m0/s1

>  <InChiKey>
RCJUEGCCNRGRSZ-XLPZGREQSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](C2)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O8S

>  <Major_Isotope_Mass>
322.047086

>  <ALogP>
-0.33

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05498

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 C -1.1214 0.8848 0.0 0
M  V30 11 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 12 O -2.0725 1.1939 0.0 0
M  V30 13 N -1.4894 -2.6159 0.0 0
M  V30 14 C -2.4839 -2.7205 0.0 0
M  V30 15 C -0.9016 -3.4249 0.0 0
M  V30 16 O -3.0717 -1.9114 0.0 0
M  V30 17 N -2.8906 -3.634 0.0 0
M  V30 18 C -1.3083 -4.3385 0.0 0
M  V30 19 C -2.3028 -4.443 0.0 0
M  V30 20 C -0.7205 -5.1475 0.0 0
M  V30 21 O -2.7096 -5.3566 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=3
M  V30 10 1 11 8
M  V30 11 1 10 12
M  V30 12 1 11 13 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 9 11
M  V30 22 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 7 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjmPJ@CA`cAAZ|T@QddatTVVbbrPeQRmUUUSMMXhfIT@@ !BaR@pXlrgOsD@CorHeCn@zTuPtEH?c`b}_k|H_C^}BKtHoPa|BOpHoP

>  <Molecule Name>
BTM05499

>  <Molecule Name 2>
BTM05499

>  <InChI>
InChI=1S/C10H14N2O8S/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H,16,17,18)/t6-,7+,8+/m0/s1

>  <InChiKey>
ZOMJZEFDGBIYSJ-XLPZGREQSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O8S

>  <Major_Isotope_Mass>
322.047086

>  <ALogP>
-0.33

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05499

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@H](CO)[C@H](C2)O

>  <Precursor_InChI>
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
IQFYYKKMVGJFEH-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
242.0902

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 7.5972 1.555 0.0 0
M  V30 2 C 6.7881 2.1428 0.0 0
M  V30 3 N 6.8927 3.1373 0.0 0
M  V30 4 N 5.8746 1.7361 0.0 0
M  V30 5 C 6.0837 3.7251 0.0 0
M  V30 6 C 5.0656 2.3238 0.0 0
M  V30 7 N 6.1882 4.7196 0.0 0
M  V30 8 C 5.1701 3.3184 0.0 0
M  V30 9 N 4.0874 2.1159 0.0 0
M  V30 10 N 4.2566 3.7251 0.0 0
M  V30 11 C 3.5874 2.982 0.0 0
M  V30 12 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 13 O 2.7026 0.9945 0.0 0
M  V30 14 C 4.1807 0.3364 0.0 0 CFG=1
M  V30 15 C 2.598 0.0 0.0 0 CFG=1
M  V30 16 O 5.1752 0.2318 0.0 0
M  V30 17 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 O 3.7195 -1.3848 0.0 0
M  V30 20 O 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O -0.866 0.0 0.0 0
M  V30 23 C 0.0 -1.4999 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 O 0.866 -2.0 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0
M  V30 27 C -2.598 0.0 0.0 0
M  V30 28 C -1.732 -1.4999 0.0 0
M  V30 29 O -0.866 -2.9999 0.0 0
M  V30 30 O -2.598 1.0 0.0 0
M  V30 31 O -3.4641 -0.4999 0.0 0
M  V30 32 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 14 12
M  V30 14 1 15 13
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 15 18 CFG=1
M  V30 18 1 17 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 8
M  V30 33 2 10 11
M  V30 34 1 15 17
M  V30 35 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\ZEH@DLFAICODljackgo`ICHhdhlhXeEeeDhieEQqHhxEMm@DUUUUUUUMCQFblcdB`@ !Bu?q~@M^}upKW?Gx@u{uoiV?jDybe[zpgkzTSqr\l_c?j[r\SR}oj[xBYb}mj[y|fZn?@FXo[bsmTAFioZf|

>  <Molecule Name>
BTM05500

>  <Molecule Name 2>
BTM05500

>  <InChI>
InChI=1S/C16H20FN5O10/c17-16-20-11(18)4-12(21-16)22(2-19-4)13-8(26)5(23)3(31-13)1-30-15-9(27)6(24)7(25)10(32-15)14(28)29/h2-3,5-10,13,15,23-27H,1H2,(H,28,29)(H2,18,20,21)/t3-,5-,6?,7?,8+,9?,10?,13-,15?/m1/s1

>  <InChiKey>
REGPQWAYQWRUEE-NBDXWBPQSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20FN5O10

>  <Major_Isotope_Mass>
461.11942

>  <ALogP>
-3.2906

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05500

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 8.3675 -6.0777 0.0 0
M  V30 2 C 8.5243 -4.5859 0.0 0
M  V30 3 N 9.8946 -3.9758 0.0 0
M  V30 4 N 7.3107 -3.7043 0.0 0
M  V30 5 C 10.0514 -2.4841 0.0 0
M  V30 6 C 7.4675 -2.2125 0.0 0
M  V30 7 N 11.4217 -1.874 0.0 0
M  V30 8 C 8.8378 -1.6024 0.0 0
M  V30 9 N 6.4638 -1.0978 0.0 0
M  V30 10 N 8.681 -0.1106 0.0 0
M  V30 11 C 7.2138 0.2012 0.0 0
M  V30 12 C 4.972 -1.2546 0.0 0 CFG=2
M  V30 13 O 3.9683 -0.1398 0.0 0
M  V30 14 C 4.222 -2.5536 0.0 0 CFG=1
M  V30 15 C 2.598 -0.75 0.0 0 CFG=1
M  V30 16 O 4.8321 -3.9239 0.0 0
M  V30 17 C 2.7548 -2.2417 0.0 0 CFG=1
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 O 1.6401 -3.2454 0.0 0
M  V30 20 O 1.299 1.5 0.0 0
M  V30 21 C 1.952 -4.7127 0.0 0
M  V30 22 O 3.3786 -5.1762 0.0 0
M  V30 23 C 0.8373 -5.7163 0.0 0
M  V30 24 C 3.6904 -6.6434 0.0 0
M  V30 25 O -0.5892 -5.2528 0.0 0
M  V30 26 C 1.1491 -7.1836 0.0 0
M  V30 27 C 5.117 -7.1069 0.0 0
M  V30 28 C 2.5757 -7.6471 0.0 0
M  V30 29 O 0.0344 -8.1873 0.0 0
M  V30 30 O 6.2317 -6.1032 0.0 0
M  V30 31 O 5.4289 -8.5741 0.0 0
M  V30 32 O 2.8876 -9.1143 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 14 12
M  V30 14 1 15 13
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 15 18 CFG=1
M  V30 18 1 17 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 8
M  V30 33 2 10 11
M  V30 34 1 15 17
M  V30 35 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\ZEH@DLFAICODljackgo`ICHhdhlhXeEdmDhieEQqHhxEMm@DUUUUUUUMCQFblcdB`@ !BUpI~`E^}UpIW@gz@U{voiZ?jxybekzsGkzWcq|^l_m?jk|_cR}lOtcD@qvLOTh{_SyKQ`L]cIvNXk@}RCuH

>  <Molecule Name>
BTM05501

>  <Molecule Name 2>
BTM05501

>  <InChI>
InChI=1S/C16H20FN5O10/c17-16-20-11(18)4-12(21-16)22(2-19-4)13-8(27)9(3(1-23)30-13)31-15-7(26)5(24)6(25)10(32-15)14(28)29/h2-3,5-10,13,15,23-27H,1H2,(H,28,29)(H2,18,20,21)/t3-,5?,6?,7?,8+,9-,10?,13-,15?/m1/s1

>  <InChiKey>
IHBPUHJZIZTKHR-MOVXTCPJSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20FN5O10

>  <Major_Isotope_Mass>
461.11942

>  <ALogP>
-3.2906

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05501

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 2.7114 -5.3282 0.0 0
M  V30 2 C 1.9024 -4.7404 0.0 0
M  V30 3 N 0.9889 -5.1472 0.0 0
M  V30 4 N 2.0069 -3.7459 0.0 0
M  V30 5 C 0.1798 -4.5594 0.0 0
M  V30 6 C 1.1979 -3.1581 0.0 0
M  V30 7 N -0.7336 -4.9661 0.0 0
M  V30 8 C 0.2844 -3.5649 0.0 0
M  V30 9 N 1.0934 -2.1636 0.0 0
M  V30 10 N -0.3847 -2.8217 0.0 0
M  V30 11 C 0.1152 -1.9557 0.0 0
M  V30 12 C 1.8365 -1.4945 0.0 0 CFG=2
M  V30 13 O 2.8147 -1.7024 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0 CFG=1
M  V30 15 C 3.3147 -0.8364 0.0 0 CFG=1
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 2.6455 -0.0932 0.0 0 CFG=1
M  V30 18 C 4.3092 -0.7318 0.0 0
M  V30 19 C 0.866 0.9999 0.0 0
M  V30 20 O 2.8535 0.8848 0.0 0
M  V30 21 O 4.7159 0.1816 0.0 0
M  V30 22 O 1.732 1.4999 0.0 0
M  V30 23 C 0.0 1.5 0.0 0
M  V30 24 C 1.732 2.5 0.0 0
M  V30 25 O -0.866 1.0 0.0 0
M  V30 26 C 0.0 2.4999 0.0 0
M  V30 27 C 2.598 2.9999 0.0 0
M  V30 28 C 0.866 3.0 0.0 0
M  V30 29 O -0.866 3.0 0.0 0
M  V30 30 O 3.4641 2.4999 0.0 0
M  V30 31 O 2.598 4.0 0.0 0
M  V30 32 O 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 12 9 CFG=1
M  V30 12 1 12 13
M  V30 13 1 14 12
M  V30 14 1 15 13
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 15 18 CFG=1
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 6 8
M  V30 33 2 10 11
M  V30 34 1 15 17
M  V30 35 1 26 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 14 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\ZEH@DLFAICOLbjackgo`ICHhdhlhXeDdeBhieEQqHhxEMm@DUUUUUUUMCQFblcdB`@ !Bu?q~@M^}u?sW?Gx@u{uoiV?jDqbe[rpg[zTSIr\l_c?j[x~MIqOKNsF?IrrOSXx@s|wQOr\lirpXDx}Mctt

>  <Molecule Name>
BTM05502

>  <Molecule Name 2>
BTM05502

>  <InChI>
InChI=1S/C16H20FN5O10/c17-16-20-11(18)4-12(21-16)22(2-19-4)13-9(5(24)3(1-23)30-13)31-15-8(27)6(25)7(26)10(32-15)14(28)29/h2-3,5-10,13,15,23-27H,1H2,(H,28,29)(H2,18,20,21)/t3-,5-,6?,7?,8?,9+,10?,13-,15?/m1/s1

>  <InChiKey>
WJZILVDSIKFAKF-BCCNMEDBSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20FN5O10

>  <Major_Isotope_Mass>
461.11942

>  <ALogP>
-3.2906

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05502

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 N 3.4641 -1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 N 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 N 2.3901 -2.9781 0.0 0
M  V30 10 C 0.866 0.9999 0.0 0
M  V30 11 N 0.9889 -2.1691 0.0 0
M  V30 12 C 1.3956 -3.0826 0.0 0
M  V30 13 C 3.0592 -3.7212 0.0 0 CFG=2
M  V30 14 O 0.0 1.4999 0.0 0
M  V30 15 C 1.732 1.5 0.0 0
M  V30 16 O 2.8513 -4.6994 0.0 0
M  V30 17 C 4.0538 -3.6167 0.0 0 CFG=1
M  V30 18 C 0.0 2.4999 0.0 0
M  V30 19 O 2.598 1.0 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 3.7174 -5.1994 0.0 0 CFG=1
M  V30 22 O 4.5538 -2.7507 0.0 0
M  V30 23 C 4.4605 -4.5303 0.0 0 CFG=1
M  V30 24 C -0.866 2.9999 0.0 0
M  V30 25 C 0.866 3.0 0.0 0
M  V30 26 O 2.598 3.0 0.0 0
M  V30 27 C 3.8219 -6.1939 0.0 0
M  V30 28 O 5.4387 -4.7382 0.0 0
M  V30 29 O -1.732 2.4999 0.0 0
M  V30 30 O -0.866 3.9999 0.0 0
M  V30 31 O 0.866 4.0 0.0 0
M  V30 32 O 4.7354 -6.6006 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 13 9 CFG=1
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 13 16
M  V30 16 1 17 13
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 21 16
M  V30 21 1 17 22 CFG=1
M  V30 22 1 23 17
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 1 21 27 CFG=1
M  V30 27 1 23 28 CFG=3
M  V30 28 2 24 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 27 32
M  V30 32 1 6 8
M  V30 33 2 11 12
M  V30 34 1 20 25
M  V30 35 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 17 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`\ZEH@DLFAEKODjimckgo`ICHhdhdeECDheELlhmQpiidLTu@DUUUUUUTuCQAbBaTZ`@ !Bu?q~@M^}upKW@gx@u{uoiX`B[~hSfJUobGu~@JpgkzVH@m_|b@HSqr\l_c~H_Wx@_`Cj[r\S_c~H@h`BR}l

>  <Molecule Name>
BTM05503

>  <Molecule Name 2>
BTM05503

>  <InChI>
InChI=1S/C16H20FN5O10/c17-16-20-11(19-13-8(27)6(25)7(26)10(32-13)15(29)30)4-12(21-16)22(2-18-4)14-9(28)5(24)3(1-23)31-14/h2-3,5-10,13-14,23-28H,1H2,(H,29,30)(H,19,20,21)/t3-,5-,6?,7?,8?,9+,10?,13?,14-/m1/s1

>  <InChiKey>
JISNHIKWSOHXPH-GPYHHCNKSA-N

>  <SMILES>
N1(C2=C(C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC(=N2)F)N=C1)[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20FN5O10

>  <Major_Isotope_Mass>
461.11942

>  <ALogP>
-3.1438

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05503

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O -1.4894 -2.6159 0.0 0
M  V30 15 C -3.0771 0.1341 0.0 0
M  V30 16 C -3.2463 -1.475 0.0 0
M  V30 17 N -2.7681 1.0852 0.0 0
M  V30 18 C -4.0553 -0.0737 0.0 0
M  V30 19 N -4.1598 -1.0682 0.0 0
M  V30 20 C -3.4373 1.8283 0.0 0
M  V30 21 C -4.7244 0.6693 0.0 0
M  V30 22 F -3.1282 2.7794 0.0 0
M  V30 23 N -4.4154 1.6204 0.0 0
M  V30 24 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 10 12
M  V30 25 1 18 19
M  V30 26 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakiq@CARwlDXIqU`AEYCIICeDhlihdmEKTTeZmUUUTBDUAFPTdmP@ !B|DJLazU`R}mTaJU`KIboznLXIqM~@Ni`Irq`zaNXbKu~@BrXbOrH?Ha}_`A~@@

>  <Molecule Name>
BTM05504

>  <Molecule Name 2>
BTM05504

>  <InChI>
InChI=1S/C10H12FN5O7S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <InChiKey>
HDYJBCKLPOFXLP-FJFJXFQQSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12FN5O7S

>  <Major_Isotope_Mass>
365.044147

>  <ALogP>
-1.6947

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05504

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=1
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=2
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.1214 0.8848 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 11 O -1.0826 -1.7024 0.0 0
M  V30 12 C 0.6386 -2.1636 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O 0.4307 -3.1418 0.0 0
M  V30 15 C -3.0771 0.1341 0.0 0
M  V30 16 C -3.2463 -1.475 0.0 0
M  V30 17 N -2.7681 1.0852 0.0 0
M  V30 18 C -4.0553 -0.0737 0.0 0
M  V30 19 N -4.1598 -1.0682 0.0 0
M  V30 20 C -3.4373 1.8283 0.0 0
M  V30 21 C -4.7244 0.6693 0.0 0
M  V30 22 F -3.1282 2.7794 0.0 0
M  V30 23 N -4.4154 1.6204 0.0 0
M  V30 24 N -5.7026 0.4614 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 10 11
M  V30 25 1 18 19
M  V30 26 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakiq@CARwlDXHIU`AEYCIIChhilihdmEITTeZmUUUTBDUAJQbxiP@ !BhMib}}F@IqLXKGx@xJTgKNCjKIcj[~i`R}m`zaNXbKu~@BrXb@JH@ha}_`A~@@

>  <Molecule Name>
BTM05505

>  <Molecule Name 2>
BTM05505

>  <InChI>
InChI=1S/C10H12FN5O7S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(18)6(3(1-17)22-9)23-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)/t3-,5+,6-,9-/m1/s1

>  <InChiKey>
HWDNRMAFPSOCNX-FTWQFJAYSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12FN5O7S

>  <Major_Isotope_Mass>
365.044147

>  <ALogP>
-1.6947

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05505

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.9135 -0.0932 0.0 0 CFG=1
M  V30 8 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 9 O -1.5826 -0.8364 0.0 0
M  V30 10 N -1.1214 0.8848 0.0 0
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=2
M  V30 13 C -0.4523 1.628 0.0 0
M  V30 14 C -2.035 1.2916 0.0 0
M  V30 15 C -1.4894 -2.6159 0.0 0
M  V30 16 N 0.5476 1.628 0.0 0
M  V30 17 C -0.9523 2.494 0.0 0
M  V30 18 N -1.9304 2.2861 0.0 0
M  V30 19 O -0.9016 -3.4249 0.0 0
M  V30 20 C 1.0476 2.494 0.0 0
M  V30 21 C -0.4523 3.36 0.0 0
M  V30 22 F 2.0476 2.494 0.0 0
M  V30 23 N 0.5476 3.36 0.0 0
M  V30 24 N -0.9523 4.2261 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 9 12
M  V30 25 1 17 18
M  V30 26 1 21 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fakiq@I^bwlDXHIRPAEYCIIChhiieDdcDKPXeZmUUUPLDUAJIdxmH@ !BGF\[j}CRIrpXD~Cj_c~lI~i`IqO`iVCjDycj[xb}_`@lfDo[b@JH@ha}_`A~@@

>  <Molecule Name>
BTM05506

>  <Molecule Name 2>
BTM05506

>  <InChI>
InChI=1S/C10H12FN5O7S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(23-24(19,20)21)5(18)3(1-17)22-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <InChiKey>
YFBZCPVZKPBOFJ-FJFJXFQQSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3OS(O)(=O)=O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12FN5O7S

>  <Major_Isotope_Mass>
365.044147

>  <ALogP>
-1.6947

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05506

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)CO

>  <Precursor_InChI>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
HBUBKKRHXORPQB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
285.0873

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 10.0303 -3.9808 0.0 0
M  V30 2 C 8.9679 -2.9185 0.0 0 CFG=2
M  V30 3 C 9.3568 -1.4673 0.0 0
M  V30 4 C 7.5167 -3.3073 0.0 0
M  V30 5 C 10.808 -1.0784 0.0 0
M  V30 6 C 8.2944 -0.4049 0.0 0 CFG=2
M  V30 7 C 6.4544 -2.245 0.0 0 CFG=2
M  V30 8 C 11.1968 0.3727 0.0 0
M  V30 9 C 8.6833 1.0462 0.0 0
M  V30 10 C 6.8432 -0.7938 0.0 0 CFG=2
M  V30 11 C 7.2321 0.6573 0.0 0
M  V30 12 C 5.0032 -2.6338 0.0 0 CFG=1
M  V30 13 O 12.648 0.7615 0.0 0
M  V30 14 C 10.1345 1.435 0.0 0
M  V30 15 C 5.7809 0.2685 0.0 0 CFG=1
M  V30 16 C 3.9408 -1.5715 0.0 0 CFG=2
M  V30 17 C 4.3211 -3.9725 0.0 0
M  V30 18 O 6.1697 1.7197 0.0 0
M  V30 19 C 4.4038 -0.1412 0.0 0
M  V30 20 C 2.6022 -2.2535 0.0 0 CFG=1
M  V30 21 C 2.8576 -0.4147 0.0 0
M  V30 22 C 2.8372 -3.7374 0.0 0
M  V30 23 O 1.2635 -1.5715 0.0 0
M  V30 24 C 2.48 -0.8656 0.0 0
M  V30 25 C 0.0035 -2.3897 0.0 0
M  V30 26 O 1.3011 0.0 0.0 0
M  V30 27 C 3.755 0.0418 0.0 0
M  V30 28 O 0.0821 -3.8901 0.0 0
M  V30 29 C -1.335 -1.7077 0.0 0
M  V30 30 O 3.9033 1.5023 0.0 0
M  V30 31 C -1.1778 -4.7083 0.0 0
M  V30 32 O -1.4137 -0.2073 0.0 0
M  V30 33 C -2.595 -2.5259 0.0 0
M  V30 34 C -1.0991 -6.2087 0.0 0
M  V30 35 C -2.5164 -4.0263 0.0 0
M  V30 36 O -3.9337 -1.8438 0.0 0
M  V30 37 O 0.2394 -6.8907 0.0 0
M  V30 38 O -2.3592 -7.0269 0.0 0
M  V30 39 O -3.7764 -4.8445 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 6 3
M  V30 6 1 7 4 CFG=1
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 10 6
M  V30 10 1 6 11 CFG=3
M  V30 11 1 12 7
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15 CFG=3
M  V30 15 1 16 12
M  V30 16 1 12 17 CFG=3
M  V30 17 1 15 18 CFG=3
M  V30 18 1 15 19
M  V30 19 1 20 16
M  V30 20 1 16 21 CFG=3
M  V30 21 1 17 22
M  V30 22 1 20 23
M  V30 23 1 20 24 CFG=3
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 10 7
M  V30 40 2 9 14
M  V30 41 1 16 19
M  V30 42 1 20 22
M  V30 43 1 33 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 2 6 7 10 12 15 16 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]PMH@CHfimkolRZVPICHhhdiDimCEDXUELeMLhfIAKODlj`TZfjjZjjjfjjjZfhRATIaRKRNSqYP@ !B_f`ddanRILu~ZGyhIIHddanR_f`[dbSM_fa~ZGyhawdddanRawjQZCuTX`@[doOp_f`[s^^QJo`[dcuTZDz}eF]QJo`j~AV{OUR}U@

>  <Molecule Name>
BTM05507

>  <Molecule Name 2>
BTM05507

>  <InChI>
InChI=1S/C27H35FO11/c1-25-5-3-11(30)7-14(25)15(28)8-12-13-4-6-27(17(32)10-29,26(13,2)9-16(31)18(12)25)39-24-21(35)19(33)20(34)22(38-24)23(36)37/h3,5,7,12-13,15-16,18-22,24,29,31,33-35H,4,6,8-10H2,1-2H3,(H,36,37)/t12-,13-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-/m0/s1

>  <InChiKey>
JAFXJVJFPHPEKZ-ZBRBGJPOSA-N

>  <SMILES>
[C@@]12(C([C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]4([C@](C(=O)CO)(OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@H]43)C)O)F)=CC(C=C2)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H35FO11

>  <Major_Isotope_Mass>
554.21634

>  <ALogP>
-2.1355

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05507

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYYIMZRZXIQBGI-HVIRSNARSA-N

>  <Precursor_SMILE>
[C@@]12(C([C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]4([C@](C(=O)CO)(O)CC[C@H]43)C)O)F)=CC(C=C2)=O)C

>  <Precursor_InChI>
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
MYYIMZRZXIQBGI-HVIRSNARSA-N

>  <Precursor_Major_Isotope_Mass>
378.1842

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 49 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.9282 1.4999 0.0 0
M  V30 2 C 6.9282 2.4999 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 7.7942 2.9999 0.0 0
M  V30 5 C 6.0621 2.9999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 8.6602 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0 CFG=2
M  V30 9 C 6.0621 3.9999 0.0 0 CFG=2
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 6.9282 -0.5 0.0 0
M  V30 12 C 9.5262 2.9999 0.0 0
M  V30 13 C 8.6602 4.4999 0.0 0
M  V30 14 C 6.9282 4.4999 0.0 0 CFG=2
M  V30 15 C 7.7942 4.9999 0.0 0
M  V30 16 C 5.1961 4.5 0.0 0 CFG=1
M  V30 17 C 4.3301 0.0 0.0 0
M  V30 18 O 6.9282 -1.4999 0.0 0
M  V30 19 N 7.7942 0.0 0.0 0
M  V30 20 O 10.3923 2.4999 0.0 0
M  V30 21 C 9.5262 3.9999 0.0 0
M  V30 22 C 6.9282 5.4999 0.0 0 CFG=1
M  V30 23 C 5.1961 5.5 0.0 0 CFG=2
M  V30 24 C 4.245 4.1909 0.0 0
M  V30 25 O 4.3301 1.0 0.0 0
M  V30 26 C 3.4641 -0.5 0.0 0
M  V30 27 C 8.6602 -0.5 0.0 0
M  V30 28 O 7.7942 5.9999 0.0 0
M  V30 29 C 6.0621 6.0 0.0 0
M  V30 30 C 4.245 5.809 0.0 0 CFG=1
M  V30 31 C 5.0916 6.4945 0.0 0
M  V30 32 C 3.6573 5.0 0.0 0
M  V30 33 C 2.598 0.0 0.0 0
M  V30 34 C 9.5262 0.0 0.0 0
M  V30 35 O 3.2574 5.9654 0.0 0
M  V30 36 C 3.936 6.76 0.0 0
M  V30 37 C 1.732 -0.5 0.0 0
M  V30 38 O 10.3923 -0.5 0.0 0
M  V30 39 O 9.5262 1.0 0.0 0
M  V30 40 O 4.6052 7.5032 0.0 0
M  V30 41 C 2.9579 6.9679 0.0 0
M  V30 42 N 1.732 -1.5 0.0 0
M  V30 43 C 0.866 0.0 0.0 0
M  V30 44 O 2.2888 6.2248 0.0 0
M  V30 45 O 0.866 1.0 0.0 0
M  V30 46 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 8 4
M  V30 8 1 9 5 CFG=1
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 14 8
M  V30 14 1 8 15 CFG=3
M  V30 15 1 16 9
M  V30 16 1 10 17
M  V30 17 2 11 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 12 21
M  V30 21 1 14 22 CFG=3
M  V30 22 1 23 16
M  V30 23 1 16 24 CFG=3
M  V30 24 2 17 25
M  V30 25 1 17 26
M  V30 26 1 19 27
M  V30 27 1 22 28 CFG=3
M  V30 28 1 22 29
M  V30 29 1 30 23
M  V30 30 1 23 31 CFG=3
M  V30 31 1 24 32
M  V30 32 1 26 33
M  V30 33 1 27 34
M  V30 34 1 30 35 CFG=1
M  V30 35 1 30 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 2 36 40
M  V30 40 1 36 41
M  V30 41 1 37 42
M  V30 42 1 37 43
M  V30 43 1 41 44
M  V30 44 2 43 45
M  V30 45 1 43 46
M  V30 46 1 14 9
M  V30 47 2 13 21
M  V30 48 1 23 29
M  V30 49 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 8 9 14 16 22 23 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egX|MH@IDiXlamdZV^]S[P@cIEDheDiDeEMhicEEdXUMEKhIXXTt]]}USUUULuSUUUTsUMM\\HQVKrUQiWP@ !B_`BHoX`BupI~Oxb}_`A~@Hb}u{vH@h`BupI~@M\B_c?W@gx?bGu~@Gx@_`Aoi]^}bKwWoXc|upIozdl{Dya~Owx?tmCW@hb}bKwWo]]}_`BH?Gx?upKWoXb}

>  <Molecule Name>
BTM05508

>  <Molecule Name 2>
BTM05508

>  <InChI>
InChI=1S/C31H43N3O11S/c1-29-7-5-15(36)9-18(29)22(10-16-17-6-8-31(45,23(38)13-35)30(17,2)11-21(37)26(16)29)46-14-20(27(42)33-12-25(40)41)34-24(39)4-3-19(32)28(43)44/h5,7,9,16-17,19-22,26,35,37,45H,3-4,6,8,10-14,32H2,1-2H3,(H,33,42)(H,34,39)(H,40,41)(H,43,44)/t16-,17-,19?,20?,21-,22?,26+,29-,30-,31-/m0/s1

>  <InChiKey>
SUNUIVRCWMROOJ-IIYRMYTESA-N

>  <SMILES>
[C@@]12(C(C(C[C@@H]3[C@@H]1[C@H](C[C@@]4([C@](C(=O)CO)(O)CC[C@H]43)C)O)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)=CC(C=C2)=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C31H43N3O11S

>  <Major_Isotope_Mass>
665.26183

>  <ALogP>
-3.6366

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05508

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MYYIMZRZXIQBGI-HVIRSNARSA-N

>  <Precursor_SMILE>
[C@@]12(C([C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]4([C@](C(=O)CO)(O)CC[C@H]43)C)O)F)=CC(C=C2)=O)C

>  <Precursor_InChI>
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

>  <Precursor_InChIKey>
MYYIMZRZXIQBGI-HVIRSNARSA-N

>  <Precursor_Major_Isotope_Mass>
378.1842

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 1.4999 0.0 0
M  V30 2 O 1.232 2.366 0.0 0
M  V30 3 O 0.866 0.9999 0.0 0
M  V30 4 O 2.598 1.9999 0.0 0
M  V30 5 O 2.232 0.6339 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 C 0.4307 -3.1418 0.0 0
M  V30 15 O -1.4894 -2.6159 0.0 0
M  V30 16 C -3.0771 0.1341 0.0 0
M  V30 17 C -3.2463 -1.475 0.0 0
M  V30 18 O -0.5203 -3.4508 0.0 0
M  V30 19 C 1.1738 -3.8109 0.0 0
M  V30 20 N -2.7681 1.0852 0.0 0
M  V30 21 C -4.0553 -0.0737 0.0 0
M  V30 22 N -4.1598 -1.0682 0.0 0
M  V30 23 C -0.7282 -4.4289 0.0 0
M  V30 24 O 2.1249 -3.5019 0.0 0
M  V30 25 C 0.9659 -4.789 0.0 0
M  V30 26 C -3.4373 1.8283 0.0 0
M  V30 27 C -4.7244 0.6693 0.0 0
M  V30 28 C -1.6793 -4.7379 0.0 0
M  V30 29 C 0.0148 -5.098 0.0 0
M  V30 30 O 1.709 -5.4582 0.0 0
M  V30 31 F -3.1282 2.7794 0.0 0
M  V30 32 N -4.4154 1.6204 0.0 0
M  V30 33 N -5.7026 0.4614 0.0 0
M  V30 34 O -2.4224 -4.0688 0.0 0
M  V30 35 O -1.8872 -5.7161 0.0 0
M  V30 36 O -0.193 -6.0762 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 11 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 2 21 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 26 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 28 35
M  V30 35 1 29 36
M  V30 36 1 10 12
M  V30 37 1 21 22
M  V30 38 1 25 29
M  V30 39 1 27 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^ZKD@CLjo`XDLBNEGHnkhT\POAzPrRSEQJIIQSQIQKSJIQRZEUCGK_MUUUUU@uAUDuTDLPRRKR@@ !B~i~OSXx@@J{QOx}MFY?W@m?QtP@{RwwWcuI_IeJOw}EgDsF@XFT{Rqf_S}HXKL}RIe|fWr\SLX@q@FBeNtl{Rpx?c}IOt`

>  <Molecule Name>
BTM05509

>  <Molecule Name 2>
BTM05509

>  <InChI>
InChI=1S/C16H21FN5O13P/c17-16-20-11(18)4-12(21-16)22(2-19-4)13-8(26)9(3(33-13)1-32-36(29,30)31)34-15-7(25)5(23)6(24)10(35-15)14(27)28/h2-3,5-10,13,15,23-26H,1H2,(H,27,28)(H2,18,20,21)(H2,29,30,31)/t3-,5?,6?,7?,8+,9-,10?,13-,15?/m1/s1

>  <InChiKey>
UYYGYJIQKGODBY-MOVXTCPJSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)OC4OC(C(O)=O)C(C(C4O)O)O)COP(O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21FN5O13P

>  <Major_Isotope_Mass>
541.085751

>  <ALogP>
-3.2264

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05509

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COP(O)(=O)O

>  <Precursor_InChI>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
365.0536

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 O 3.4641 0.5 0.0 0
M  V30 5 O 2.098 0.866 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 O 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0 CFG=1
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 O -1.4894 -2.6159 0.0 0
M  V30 15 C -3.2463 -1.475 0.0 0
M  V30 16 C -3.0771 0.1341 0.0 0
M  V30 17 C -0.9016 -3.4249 0.0 0
M  V30 18 N -3.1418 -2.4695 0.0 0
M  V30 19 C -4.1598 -1.0682 0.0 0
M  V30 20 N -4.0553 -0.0737 0.0 0
M  V30 21 O 0.0928 -3.3204 0.0 0
M  V30 22 C -1.3083 -4.3385 0.0 0
M  V30 23 C -3.9508 -3.0573 0.0 0
M  V30 24 C -4.9688 -1.656 0.0 0
M  V30 25 C 0.6806 -4.1294 0.0 0
M  V30 26 O -2.3028 -4.443 0.0 0
M  V30 27 C -0.7205 -5.1475 0.0 0
M  V30 28 F -3.8462 -4.0518 0.0 0
M  V30 29 N -4.8643 -2.6505 0.0 0
M  V30 30 N -5.8824 -1.2493 0.0 0
M  V30 31 C 1.6752 -4.0249 0.0 0
M  V30 32 C 0.2739 -5.043 0.0 0
M  V30 33 O -1.1273 -6.0611 0.0 0
M  V30 34 O 2.0819 -3.1114 0.0 0
M  V30 35 O 2.2629 -4.8339 0.0 0
M  V30 36 O 0.8617 -5.852 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 2 19 24
M  V30 24 1 21 25
M  V30 25 1 22 26
M  V30 26 1 22 27
M  V30 27 1 23 28
M  V30 28 2 23 29
M  V30 29 1 24 30
M  V30 30 1 25 31
M  V30 31 1 25 32
M  V30 32 1 27 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 10 12
M  V30 37 1 19 20
M  V30 38 1 24 29
M  V30 39 1 27 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^ZKD@CHlckhDLBNEKBi`XT\POCZPrRSEQJKJIQJIYQQJZqRZIY]GK_MUUUUPMAUETuQDLPRRKR@@ !B\LJeXLl{CD^TAJU`KAbozaLXIqM~@Ni`Irq`zaLXcxvHoWx@KA`qor\lbOrH?H}Mc`COsXb}_`A~@MD?IrrgKA`SctvOSP

>  <Molecule Name>
BTM05510

>  <Molecule Name 2>
BTM05510

>  <InChI>
InChI=1S/C16H21FN5O13P/c17-16-20-11(18)4-12(21-16)22(2-19-4)13-9(5(23)3(33-13)1-32-36(29,30)31)34-15-8(26)6(24)7(25)10(35-15)14(27)28/h2-3,5-10,13,15,23-26H,1H2,(H,27,28)(H2,18,20,21)(H2,29,30,31)/t3-,5-,6?,7?,8?,9+,10?,13-,15?/m1/s1

>  <InChiKey>
XGMLHDFWAMZPFM-BCCNMEDBSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3OC4OC(C(O)=O)C(C(C4O)O)O)O)COP(O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21FN5O13P

>  <Major_Isotope_Mass>
541.085751

>  <ALogP>
-3.2264

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05510

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COP(O)(=O)O

>  <Precursor_InChI>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
365.0536

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 O 5.1961 0.75 0.0 0
M  V30 5 O 3.1471 1.299 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0 CFG=1
M  V30 8 O -1.3703 -0.1398 0.0 0
M  V30 9 C -0.1567 -2.2417 0.0 0 CFG=1
M  V30 10 C -2.374 -1.2546 0.0 0 CFG=2
M  V30 11 O 0.9579 -3.2454 0.0 0
M  V30 12 C -1.624 -2.5536 0.0 0 CFG=1
M  V30 13 N -3.8657 -1.0978 0.0 0
M  V30 14 O -2.2341 -3.9239 0.0 0
M  V30 15 C -4.6157 0.2012 0.0 0
M  V30 16 C -4.8694 -2.2125 0.0 0
M  V30 17 N -4.1522 1.6278 0.0 0
M  V30 18 C -6.083 -0.1106 0.0 0
M  V30 19 N -6.2398 -1.6024 0.0 0
M  V30 20 C -5.1559 2.7425 0.0 0
M  V30 21 C -7.0867 1.004 0.0 0
M  V30 22 F -4.6924 4.1691 0.0 0
M  V30 23 N -6.6231 2.4306 0.0 0
M  V30 24 N -8.5539 0.6922 0.0 0
M  V30 25 C -9.5576 1.8069 0.0 0
M  V30 26 O -11.0248 1.495 0.0 0
M  V30 27 C -9.0941 3.2335 0.0 0
M  V30 28 C -12.0285 2.6097 0.0 0
M  V30 29 O -7.6268 3.5453 0.0 0
M  V30 30 C -10.0978 4.3482 0.0 0
M  V30 31 C -13.4957 2.2979 0.0 0
M  V30 32 C -11.565 4.0363 0.0 0
M  V30 33 O -9.6342 5.7748 0.0 0
M  V30 34 O -13.9592 0.8713 0.0 0
M  V30 35 O -14.4994 3.4126 0.0 0
M  V30 36 O -12.5687 5.151 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 12 14 CFG=3
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 2 20 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 30 33
M  V30 33 2 31 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 10 12
M  V30 37 1 18 19
M  V30 38 1 21 23
M  V30 39 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 7 9 10 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb^ZKD@C@dfnhDLBNEKIc`XT\POBjPrRSEQJKJZIKQEQJJYQRZQIEMW_MUUUU@aEUUTuQDLPRRKR@@ !B|DJeXDo[cH]TaJU`KIboznLXIqM~@Ni`Irq`zaNXbKu~@BrXb@JH@ha}_`A~@H`BbGu~@H`Bu?rH@ha}_`A~@Gx?b@JH@`

>  <Molecule Name>
BTM05511

>  <Molecule Name 2>
BTM05511

>  <InChI>
InChI=1S/C16H21FN5O13P/c17-16-20-11(19-13-8(26)6(24)7(25)10(35-13)15(28)29)4-12(21-16)22(2-18-4)14-9(27)5(23)3(34-14)1-33-36(30,31)32/h2-3,5-10,13-14,23-27H,1H2,(H,28,29)(H,19,20,21)(H2,30,31,32)/t3-,5-,6?,7?,8?,9+,10?,13?,14-/m1/s1

>  <InChiKey>
CYAJAPNVQQVXJW-GPYHHCNKSA-N

>  <SMILES>
N1(C2=C(C(NC3OC(C(O)C(O)C3O)C(O)=O)=NC(=N2)F)N=C1)[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)COP(O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21FN5O13P

>  <Major_Isotope_Mass>
541.085751

>  <ALogP>
-3.0796

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05511

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COP(O)(=O)O

>  <Precursor_InChI>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
365.0536

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.9763 -2.054 0.0 0
M  V30 2 O 2.3072 -1.3108 0.0 0
M  V30 3 O 3.6455 -2.7971 0.0 0
M  V30 4 O 3.7195 -1.3848 0.0 0
M  V30 5 O 2.2332 -2.7231 0.0 0
M  V30 6 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 7 C 4.1807 0.3364 0.0 0 CFG=2
M  V30 8 C 2.598 0.0 0.0 0 CFG=2
M  V30 9 O 5.1752 0.2318 0.0 0
M  V30 10 C 3.6807 1.2024 0.0 0 CFG=1
M  V30 11 O 2.7026 0.9945 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 N 4.0874 2.1159 0.0 0
M  V30 14 O 0.866 0.0 0.0 0
M  V30 15 C 5.0656 2.3238 0.0 0
M  V30 16 C 3.5874 2.982 0.0 0
M  V30 17 P 0.0 -0.5 0.0 0
M  V30 18 N 5.8746 1.7361 0.0 0
M  V30 19 C 5.1701 3.3184 0.0 0
M  V30 20 N 4.2566 3.7251 0.0 0
M  V30 21 O -0.4999 0.366 0.0 0
M  V30 22 O -0.866 -0.9999 0.0 0
M  V30 23 O 0.4999 -1.366 0.0 0
M  V30 24 C 6.7881 2.1428 0.0 0
M  V30 25 C 6.0837 3.7251 0.0 0
M  V30 26 F 7.5972 1.555 0.0 0
M  V30 27 N 6.8927 3.1373 0.0 0
M  V30 28 N 6.1882 4.7196 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=1
M  V30 9 1 10 7
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 10 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 2 19 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 1 25 28
M  V30 28 1 10 11
M  V30 29 1 19 20
M  V30 30 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcohk@CQro\DXHIUbuZ@HCxSdLddNbbfrbTRdR\TeIrMZuUUUTBtDUAJQbxiP@ !BF~P\ZMAMIqLXKGx@xJTgKNCjKIcj[~i`R}m`zaNXzf~HoWx@KIcpPdo[cH^H?Hc|bGu~@Gx@

>  <Molecule Name>
BTM05512

>  <Molecule Name 2>
BTM05512

>  <InChI>
InChI=1S/C10H13FN5O10PS/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-5(17)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,17H,1H2,(H2,12,14,15)(H2,18,19,20)(H,21,22,23)/t3-,5+,6-,9-/m1/s1

>  <InChiKey>
SFYWRDWCBKSACJ-FTWQFJAYSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)OS(O)(=O)=O)COP(O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13FN5O10PS

>  <Major_Isotope_Mass>
445.010477

>  <ALogP>
-1.6305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05512

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COP(O)(=O)O

>  <Precursor_InChI>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
365.0536

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.582 -0.6816 0.0 0
M  V30 2 O 4.6684 -1.0884 0.0 0
M  V30 3 O 6.4955 -0.2749 0.0 0
M  V30 4 O 5.1752 0.2318 0.0 0
M  V30 5 O 5.9887 -1.5952 0.0 0
M  V30 6 C 4.1807 0.3364 0.0 0 CFG=2
M  V30 7 C 3.6807 1.2024 0.0 0 CFG=1
M  V30 8 C 3.5116 -0.4067 0.0 0 CFG=2
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 N 4.0874 2.1159 0.0 0
M  V30 11 O 3.7195 -1.3848 0.0 0
M  V30 12 C 2.598 0.0 0.0 0 CFG=2
M  V30 13 C 5.0656 2.3238 0.0 0
M  V30 14 C 3.5874 2.982 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 5.8746 1.7361 0.0 0
M  V30 17 C 5.1701 3.3184 0.0 0
M  V30 18 N 4.2566 3.7251 0.0 0
M  V30 19 O 0.866 0.0 0.0 0
M  V30 20 C 6.7881 2.1428 0.0 0
M  V30 21 C 6.0837 3.7251 0.0 0
M  V30 22 P 0.0 -0.5 0.0 0
M  V30 23 F 7.5972 1.555 0.0 0
M  V30 24 N 6.8927 3.1373 0.0 0
M  V30 25 N 6.1882 4.7196 0.0 0
M  V30 26 O -0.4999 0.366 0.0 0
M  V30 27 O -0.866 -0.9999 0.0 0
M  V30 28 O 0.4999 -1.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=3
M  V30 11 1 12 8
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15 CFG=1
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 1 21 25
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 22 28
M  V30 28 1 9 12
M  V30 29 1 17 18
M  V30 30 1 21 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 7 8 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcohk@I^ct\DXHIRYkv@HkxMdLddNbbffTRRrbT`mAbWjuUUU@pTSUAJIdxmH@ !BGF\[j}CRIrpXD~Cj_c~lI~i`IqO`iVCjDycj[xb}_`@lfDo[b@JH@niobKu~@Gx@|DIKvxrG

>  <Molecule Name>
BTM05513

>  <Molecule Name 2>
BTM05513

>  <InChI>
InChI=1S/C10H13FN5O10PS/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(26-28(21,22)23)5(17)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,17H,1H2,(H2,12,14,15)(H2,18,19,20)(H,21,22,23)/t3-,5-,6+,9-/m1/s1

>  <InChiKey>
BACHAPIBDKFCTM-FJFJXFQQSA-N

>  <SMILES>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3OS(O)(=O)=O)O)COP(O)(=O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13FN5O10PS

>  <Major_Isotope_Mass>
445.010477

>  <ALogP>
-1.6305

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05513

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_SMILE>
N1(C2=C(C(N)=NC(=N2)F)N=C1)[C@@H]3O[C@@H]([C@H]([C@@H]3O)O)COP(O)(=O)O

>  <Precursor_InChI>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

>  <Precursor_InChIKey>
GIUYCYHIANZCFB-FJFJXFQQSA-N

>  <Precursor_Major_Isotope_Mass>
365.0536

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.838 1.2787 0.0 0
M  V30 2 C 1.789 1.5877 0.0 0
M  V30 3 N 2.598 1.0 0.0 0
M  V30 4 C 2.098 2.5388 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 3.407 1.5877 0.0 0
M  V30 7 C 3.098 2.5388 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 O -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 O 0.866 -2.0 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 O -0.866 -2.9999 0.0 0
M  V30 22 O -2.598 1.0 0.0 0
M  V30 23 O -3.4641 -0.4999 0.0 0
M  V30 24 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 6 7
M  V30 25 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasPH@DJAJpRu[wHhheCEmDhieEQd\mUTuUUTuP@@ !BFY~OSUP{upJNwwwWuwu~@Gx?u?sW@m]}upI~O}]}bKwW_]_|_c}~Owx@uwwW_P

>  <Molecule Name>
BTM05514

>  <Molecule Name 2>
BTM05514

>  <InChI>
InChI=1S/C14H22N2O8/c1-2-6(16-5-3-4-7(16)17)12(21)15-13-10(20)8(18)9(19)11(24-13)14(22)23/h6,8-11,13,18-20H,2-5H2,1H3,(H,15,21)(H,22,23)

>  <InChiKey>
NUHXAPUMEUMTEU-UHFFFAOYSA-N

>  <SMILES>
C1CN(C(C1)=O)C(CC)C(=O)NC2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H22N2O8

>  <Major_Isotope_Mass>
346.137616

>  <ALogP>
-3.8559

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05514

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of amide

>  <Reaction>
BTMR0172

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HPHUVLMMVZITSG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1CN(C(C1)=O)C(CC)C(=O)N

>  <Precursor_InChI>
InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)

>  <Precursor_InChIKey>
HPHUVLMMVZITSG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
170.1055

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C -1.195 0.157 0.0 0 CFG=2
M  V30 9 C -0.0209 -1.4997 0.0 0
M  V30 10 C 0.866 -3.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 O -2.1686 0.3853 0.0 0
M  V30 13 O -0.8367 1.0906 0.0 0
M  V30 14 C -1.1113 -0.8394 0.0 0
M  V30 15 C -0.8971 -1.9815 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -2.6866 -0.47 0.0 0 CFG=1
M  V30 19 C -2.0858 -1.1705 0.0 0 CFG=2
M  V30 20 C -2.4333 -2.0732 0.0 0
M  V30 21 C 0.0 -4.5 0.0 0
M  V30 22 O 1.732 -4.5 0.0 0
M  V30 23 C -3.3401 0.2869 0.0 0 CFG=1
M  V30 24 C -3.129 -1.2827 0.0 0
M  V30 25 C -2.833 -2.1136 0.0 0
M  V30 26 C -3.5235 -1.4708 0.0 0
M  V30 27 C 2.598 -5.0 0.0 0
M  V30 28 C -4.2619 -0.1005 0.0 0 CFG=2
M  V30 29 C -4.1782 -1.097 0.0 0 CFG=1
M  V30 30 O -4.241 0.8991 0.0 0
M  V30 31 C -5.1667 0.3251 0.0 0
M  V30 32 O -3.9908 -2.0793 0.0 0
M  V30 33 C -4.9993 -1.6678 0.0 0 CFG=1
M  V30 34 C -5.0964 1.4171 0.0 0
M  V30 35 C -5.9879 -0.2455 0.0 0 CFG=1
M  V30 36 C -5.9042 -1.242 0.0 0 CFG=1
M  V30 37 C -4.9156 -2.6643 0.0 0
M  V30 38 O -5.9727 0.9353 0.0 0
M  V30 39 C -5.0755 2.4169 0.0 0
M  V30 40 O -6.8927 0.1801 0.0 0
M  V30 41 O -6.809 -0.8163 0.0 0
M  V30 42 C -6.7253 -1.8128 0.0 0 CFG=2
M  V30 43 N -5.7367 -3.235 0.0 0
M  V30 44 C -6.8281 1.4533 0.0 0
M  V30 45 O -4.1992 2.8987 0.0 0
M  V30 46 C -5.9309 2.9349 0.0 0
M  V30 47 O -7.296 -0.9917 0.0 0
M  V30 48 C -6.6416 -2.8093 0.0 0 CFG=1
M  V30 49 C -7.7218 -1.8965 0.0 0
M  V30 50 C -5.653 -4.2315 0.0 0
M  V30 51 C -7.7043 0.9716 0.0 0
M  V30 52 C -6.8071 2.4531 0.0 0
M  V30 53 O -5.91 3.9347 0.0 0
M  V30 54 C -7.4627 -3.38 0.0 0
M  V30 55 C -6.4741 -4.8022 0.0 0 CFG=2
M  V30 56 O -7.7252 -0.0281 0.0 0
M  V30 57 O -8.5597 1.4896 0.0 0
M  V30 58 O -7.6625 2.9711 0.0 0
M  V30 59 C -7.379 -4.3765 0.0 0
M  V30 60 C -6.3904 -5.7987 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 18 12
M  V30 18 1 19 14
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 23 18
M  V30 23 1 18 24 CFG=3
M  V30 24 1 19 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 29 24
M  V30 29 1 28 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 30 34
M  V30 34 1 35 31
M  V30 35 1 36 33
M  V30 36 1 33 37 CFG=3
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 35 40 CFG=1
M  V30 40 1 36 41 CFG=3
M  V30 41 1 42 36
M  V30 42 1 37 43
M  V30 43 1 38 44
M  V30 44 1 39 45
M  V30 45 1 39 46
M  V30 46 1 42 47 CFG=1
M  V30 47 1 48 42
M  V30 48 1 42 49
M  V30 49 1 43 50
M  V30 50 1 44 51
M  V30 51 1 44 52
M  V30 52 1 46 53
M  V30 53 1 48 54
M  V30 54 1 55 50
M  V30 55 2 51 56
M  V30 56 1 51 57
M  V30 57 1 52 58
M  V30 58 1 54 59
M  V30 59 1 55 60 CFG=1
M  V30 60 1 11 17
M  V30 61 1 15 19
M  V30 62 1 18 19
M  V30 63 1 23 26 CFG=3
M  V30 64 1 28 29
M  V30 65 1 35 36
M  V30 66 1 48 43 CFG=1
M  V30 67 1 46 52
M  V30 68 1 55 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 8 18 19 23 28 29 33 35 36 42 48 55)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gcqFAD@@EPAAhL^JesyRyBcShmvGSlbbTTRTbTvfRbVRlTRtTRbRadRfvTVR`HxRQDcRYlNHlRkuZsMesTEAUQUUUUUUUUUUUUSUEUUFNBbQHfdvHy@TQSEIR}Ql`@ !Bp~kCYWyt_gOCziqjpvV\YWyt_gQjX|Mj_gM~\|MjgFiF_yqepvU~]GytpvV\YYqe_gN\Zgyspv?CZlMegNi~\|Me_gOCYYqe_oOCzlNegFU~\wyspvU~]BMelpz\YYfSgFU~\|OjH~i~\wysGJWCY\MegFV\YP

>  <Molecule Name>
BTM05515

>  <Molecule Name 2>
BTM05515

>  <InChI>
InChI=1S/C42H59NO17/c1-19-6-11-26-37(3,51)41(53)25(17-43(26)16-19)38(52)18-40-24(39(38,15-27(41)44)59-35-31(47)29(45)30(46)32(58-35)33(48)49)10-9-23-36(40,2)13-12-28(42(23,54)60-40)57-34(50)20-7-8-21(55-4)22(14-20)56-5/h7-8,14,19,23-32,35,44-47,51-54H,6,9-13,15-18H2,1-5H3,(H,48,49)/t19-,23?,24-,25-,26-,27-,28?,29?,30?,31?,32?,35?,36-,37+,38+,39+,40+,41-,42-/m0/s1

>  <InChiKey>
IVDOGHZCPMZSSU-PXGUFTKRSA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)OC9OC(C(O)=O)C(C(C9O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H59NO17

>  <Major_Isotope_Mass>
849.378299

>  <ALogP>
-3.8949

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05515

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.4999 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C -1.195 0.157 0.0 0 CFG=2
M  V30 9 C -0.0209 -1.4997 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O -2.1686 0.3853 0.0 0
M  V30 13 O -0.8367 1.0906 0.0 0
M  V30 14 C -1.1113 -0.8394 0.0 0
M  V30 15 C -0.8539 -2.0081 0.0 0
M  V30 16 O 3.4641 2.4999 0.0 0
M  V30 17 C 4.3301 0.9999 0.0 0
M  V30 18 C -2.7035 -0.4385 0.0 0 CFG=1
M  V30 19 C -2.0318 -1.1585 0.0 0 CFG=2
M  V30 20 C -2.6329 -1.9331 0.0 0
M  V30 21 C 4.3301 2.9999 0.0 0
M  V30 22 O 5.1961 1.4999 0.0 0
M  V30 23 C -3.3401 0.2869 0.0 0 CFG=1
M  V30 24 C -3.1296 -1.2808 0.0 0
M  V30 25 C -2.8008 -2.0094 0.0 0
M  V30 26 C -3.5235 -1.4708 0.0 0
M  V30 27 C 6.0621 1.0 0.0 0
M  V30 28 C -4.2619 -0.1005 0.0 0 CFG=2
M  V30 29 C -4.1782 -1.097 0.0 0 CFG=1
M  V30 30 O -4.241 0.8991 0.0 0
M  V30 31 C -5.1667 0.3251 0.0 0
M  V30 32 O -3.9908 -2.0793 0.0 0
M  V30 33 C -4.9993 -1.6678 0.0 0 CFG=1
M  V30 34 C -5.9879 -0.2455 0.0 0 CFG=1
M  V30 35 C -3.0547 -2.4217 0.0 0
M  V30 36 C -5.9042 -1.242 0.0 0 CFG=1
M  V30 37 C -4.9156 -2.6643 0.0 0
M  V30 38 O -6.8927 0.1801 0.0 0
M  V30 39 O -2.859 -3.3904 0.0 0
M  V30 40 C -2.1922 -1.8427 0.0 0
M  V30 41 O -6.809 -0.8163 0.0 0
M  V30 42 C -6.7253 -1.8128 0.0 0 CFG=2
M  V30 43 N -5.7367 -3.235 0.0 0
M  V30 44 C -1.9146 -3.7193 0.0 0
M  V30 45 O -2.4841 -0.8478 0.0 0
M  V30 46 C -1.3687 -2.1182 0.0 0
M  V30 47 O -7.296 -0.9917 0.0 0
M  V30 48 C -6.6416 -2.8093 0.0 0 CFG=1
M  V30 49 C -7.7218 -1.8965 0.0 0
M  V30 50 C -5.653 -4.2315 0.0 0
M  V30 51 C -1.7272 -4.7015 0.0 0
M  V30 52 C -1.1576 -3.0658 0.0 0
M  V30 53 O -0.628 -1.3575 0.0 0
M  V30 54 C -7.4627 -3.38 0.0 0
M  V30 55 C -6.4741 -4.8022 0.0 0 CFG=2
M  V30 56 O -2.4841 -5.355 0.0 0
M  V30 57 O -0.7828 -5.0304 0.0 0
M  V30 58 O -0.2132 -3.3946 0.0 0
M  V30 59 C -7.379 -4.3765 0.0 0
M  V30 60 C -6.3904 -5.7987 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 18 12
M  V30 18 1 19 14
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 23 18
M  V30 23 1 18 24
M  V30 24 1 19 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 29 24
M  V30 29 1 28 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 34 31
M  V30 34 1 32 35
M  V30 35 1 36 33
M  V30 36 1 33 37 CFG=3
M  V30 37 1 34 38 CFG=1
M  V30 38 1 35 39
M  V30 39 1 35 40
M  V30 40 1 36 41 CFG=3
M  V30 41 1 42 36
M  V30 42 1 37 43
M  V30 43 1 39 44
M  V30 44 1 40 45
M  V30 45 1 40 46
M  V30 46 1 42 47 CFG=1
M  V30 47 1 48 42
M  V30 48 1 42 49
M  V30 49 1 43 50
M  V30 50 1 44 51
M  V30 51 1 44 52
M  V30 52 1 46 53
M  V30 53 1 48 54
M  V30 54 1 55 50
M  V30 55 2 51 56
M  V30 56 1 51 57
M  V30 57 1 52 58
M  V30 58 1 54 59
M  V30 59 1 55 60 CFG=1
M  V30 60 1 11 17
M  V30 61 1 15 19
M  V30 62 1 18 19 CFG=1
M  V30 63 1 23 26 CFG=3
M  V30 64 1 28 29
M  V30 65 1 34 36
M  V30 66 1 48 43 CFG=1
M  V30 67 1 46 52
M  V30 68 1 55 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 8 18 19 23 28 29 33 34 36 42 48 55)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gcqFAD@@EPAAhL^JesyRYBcShmvGSlbbTTRTbTvfRbVRlTrTRbbrfdRfvTVR`HxRQDcRYlNPlRkuZsMesTEAUQUUUUUUUUUUUUSUEUUFNBbQHfdvHy@TaSEIR}Ql`@ !BcaOm]^sihzZNDzIr{WWQKNsi{NdMHhxShzZcihxShgIgwMDl{WWlz^si{WWQKMDlhzZb\jNf_rfND~uuhgJcijNftRsm]]Dl{WTCFkrZtRrcijNf_lp|qWzLtQOQKIM~tRpCfkrZoAhcIjNf?\U~sG{LtRsQK@

>  <Molecule Name>
BTM05516

>  <Molecule Name 2>
BTM05516

>  <InChI>
InChI=1S/C42H59NO17/c1-19-6-11-26-37(3,51)41(53)25(17-43(26)16-19)40(59-35-31(47)29(45)30(46)32(58-35)33(48)49)18-39-24(38(40,52)15-27(41)44)10-9-23-36(39,2)13-12-28(42(23,54)60-39)57-34(50)20-7-8-21(55-4)22(14-20)56-5/h7-8,14,19,23-32,35,44-47,51-54H,6,9-13,15-18H2,1-5H3,(H,48,49)/t19-,23?,24-,25-,26-,27-,28?,29?,30?,31?,32?,35?,36-,37+,38+,39+,40+,41-,42-/m0/s1

>  <InChiKey>
GLVUOTWQDJUUBI-PXGUFTKRSA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)OC9OC(C(O)=O)C(C(C9O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H59NO17

>  <Major_Isotope_Mass>
849.378299

>  <ALogP>
-3.8949

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05516

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C -1.195 0.157 0.0 0 CFG=2
M  V30 9 C -0.0209 -1.4997 0.0 0
M  V30 10 C 0.866 -3.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 O -2.1686 0.3853 0.0 0
M  V30 13 O -0.8367 1.0906 0.0 0
M  V30 14 C -1.1113 -0.8394 0.0 0
M  V30 15 C -0.8971 -1.9815 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -2.6866 -0.47 0.0 0 CFG=1
M  V30 19 C -2.0858 -1.1705 0.0 0 CFG=2
M  V30 20 C -2.4333 -2.0732 0.0 0
M  V30 21 C 0.0 -4.5 0.0 0
M  V30 22 O 1.732 -4.5 0.0 0
M  V30 23 C -3.3401 0.2869 0.0 0 CFG=1
M  V30 24 C -3.129 -1.2827 0.0 0
M  V30 25 C -2.833 -2.1136 0.0 0
M  V30 26 C -3.5235 -1.4708 0.0 0
M  V30 27 C 2.598 -5.0 0.0 0
M  V30 28 C -4.2619 -0.1005 0.0 0 CFG=2
M  V30 29 C -4.1782 -1.097 0.0 0 CFG=1
M  V30 30 O -4.241 0.8991 0.0 0
M  V30 31 C -5.1667 0.3251 0.0 0
M  V30 32 O -3.9908 -2.0793 0.0 0
M  V30 33 C -4.9993 -1.6678 0.0 0 CFG=1
M  V30 34 C -5.9879 -0.2455 0.0 0 CFG=1
M  V30 35 C -5.9042 -1.242 0.0 0 CFG=1
M  V30 36 C -4.9156 -2.6643 0.0 0
M  V30 37 O -6.8927 0.1801 0.0 0
M  V30 38 O -6.809 -0.8163 0.0 0
M  V30 39 C -6.7253 -1.8128 0.0 0 CFG=2
M  V30 40 N -5.7367 -3.235 0.0 0
M  V30 41 C -6.9764 1.1766 0.0 0
M  V30 42 O -7.296 -0.9917 0.0 0
M  V30 43 C -6.6416 -2.8093 0.0 0 CFG=1
M  V30 44 C -7.7218 -1.8965 0.0 0
M  V30 45 C -5.653 -4.2315 0.0 0
M  V30 46 O -7.8813 1.6023 0.0 0
M  V30 47 C -6.1553 1.7473 0.0 0
M  V30 48 C -7.4627 -3.38 0.0 0
M  V30 49 C -6.4741 -4.8022 0.0 0 CFG=2
M  V30 50 C -7.965 2.5988 0.0 0
M  V30 51 O -5.2505 1.3216 0.0 0
M  V30 52 C -6.239 2.7438 0.0 0
M  V30 53 C -7.379 -4.3765 0.0 0
M  V30 54 C -6.3904 -5.7987 0.0 0
M  V30 55 C -8.8698 3.0246 0.0 0
M  V30 56 C -7.1439 3.1696 0.0 0
M  V30 57 O -5.4179 3.3146 0.0 0
M  V30 58 O -9.691 2.4538 0.0 0
M  V30 59 O -8.9535 4.0211 0.0 0
M  V30 60 O -7.2276 4.1661 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 18 12
M  V30 18 1 19 14
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 23 18
M  V30 23 1 18 24 CFG=3
M  V30 24 1 19 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 29 24
M  V30 29 1 28 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 34 31
M  V30 34 1 35 33
M  V30 35 1 33 36 CFG=3
M  V30 36 1 34 37 CFG=1
M  V30 37 1 35 38 CFG=3
M  V30 38 1 39 35
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 39 42 CFG=1
M  V30 42 1 43 39
M  V30 43 1 39 44
M  V30 44 1 40 45
M  V30 45 1 41 46
M  V30 46 1 41 47
M  V30 47 1 43 48
M  V30 48 1 49 45
M  V30 49 1 46 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 48 53
M  V30 53 1 49 54 CFG=1
M  V30 54 1 50 55
M  V30 55 1 50 56
M  V30 56 1 52 57
M  V30 57 2 55 58
M  V30 58 1 55 59
M  V30 59 1 56 60
M  V30 60 1 11 17
M  V30 61 1 15 19
M  V30 62 1 18 19
M  V30 63 1 23 26 CFG=3
M  V30 64 1 28 29
M  V30 65 1 34 35
M  V30 66 1 43 40 CFG=1
M  V30 67 1 49 53
M  V30 68 1 52 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 8 18 19 23 28 29 33 34 35 39 43 49)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gcqFAD@@NPAAhL^JesxRiRkRX]NW[lbbTTRTbTvfRbVRlTvbTRtbTvRbRfLR`HxRQDcRYlNPdWITFKYnsTEAUQUUUUUUUUUUUUUMEUUFNBbQHfdvHy@TaQEFRUPL`@ !B_aN}qWsEoYi~DwrZo\U~KGsE_LTeOGxS?Yj}fgxS_Ih[uGxlo\U|qWsE?\U~KGxl?Yi|fkvZ_wy~D{wE_Ij}fkvZo\U~KKwE_bs}fkvZ_aOiHwxlxxy~KOwE_LV}fovZ_aN|VgzS_bq~KOuE_LU|q[vZ_aM~Dp

>  <Molecule Name>
BTM05517

>  <Molecule Name 2>
BTM05517

>  <InChI>
InChI=1S/C42H59NO17/c1-19-6-11-26-37(3,50)41(53)25(17-43(26)16-19)39(52)18-40-24(38(39,51)15-28(41)58-35-31(46)29(44)30(45)32(59-35)33(47)48)10-9-23-36(40,2)13-12-27(42(23,54)60-40)57-34(49)20-7-8-21(55-4)22(14-20)56-5/h7-8,14,19,23-32,35,44-46,50-54H,6,9-13,15-18H2,1-5H3,(H,47,48)/t19-,23?,24-,25-,26-,27?,28-,29?,30?,31?,32?,35?,36-,37+,38+,39+,40+,41-,42-/m0/s1

>  <InChiKey>
WGVPIHPQYXOKHW-DDEODLEHSA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)OC9OC(C(O)=O)C(C(C9O)O)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H59NO17

>  <Major_Isotope_Mass>
849.378299

>  <ALogP>
-3.8949

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05517

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C -1.195 0.157 0.0 0 CFG=2
M  V30 9 C -0.0209 -1.4997 0.0 0
M  V30 10 C 0.866 -3.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 O -2.1686 0.3853 0.0 0
M  V30 13 O -0.8367 1.0906 0.0 0
M  V30 14 C -1.1113 -0.8394 0.0 0
M  V30 15 C -0.8971 -1.9815 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -2.6866 -0.47 0.0 0 CFG=1
M  V30 19 C -2.0858 -1.1705 0.0 0 CFG=2
M  V30 20 C -2.4333 -2.0732 0.0 0
M  V30 21 C 0.0 -4.5 0.0 0
M  V30 22 O 1.732 -4.5 0.0 0
M  V30 23 C -3.3401 0.2869 0.0 0 CFG=1
M  V30 24 C -3.129 -1.2827 0.0 0
M  V30 25 C -2.833 -2.1136 0.0 0
M  V30 26 C -3.5235 -1.4708 0.0 0
M  V30 27 C 2.598 -5.0 0.0 0
M  V30 28 C -4.2619 -0.1005 0.0 0 CFG=2
M  V30 29 C -4.1782 -1.097 0.0 0 CFG=1
M  V30 30 O -4.241 0.8991 0.0 0
M  V30 31 C -5.1667 0.3251 0.0 0
M  V30 32 O -3.9908 -2.0793 0.0 0
M  V30 33 C -4.9993 -1.6678 0.0 0 CFG=1
M  V30 34 C -5.9879 -0.2455 0.0 0 CFG=1
M  V30 35 C -5.9042 -1.242 0.0 0 CFG=1
M  V30 36 C -4.9156 -2.6643 0.0 0
M  V30 37 O -6.899 0.0965 0.0 0
M  V30 38 O -6.809 -0.8163 0.0 0
M  V30 39 C -6.7253 -1.8128 0.0 0 CFG=2
M  V30 40 N -5.7367 -3.235 0.0 0
M  V30 41 C -6.8771 0.3876 0.0 0
M  V30 42 O -7.296 -0.9917 0.0 0
M  V30 43 C -6.6416 -2.8093 0.0 0 CFG=1
M  V30 44 C -7.7218 -1.8965 0.0 0
M  V30 45 C -5.653 -4.2315 0.0 0
M  V30 46 O -6.0716 0.7508 0.0 0
M  V30 47 C -7.7976 0.6058 0.0 0
M  V30 48 C -7.4627 -3.38 0.0 0
M  V30 49 C -6.4741 -4.8022 0.0 0 CFG=2
M  V30 50 C -6.1553 1.7473 0.0 0
M  V30 51 O -8.6187 0.0351 0.0 0
M  V30 52 C -7.8813 1.6023 0.0 0
M  V30 53 C -7.379 -4.3765 0.0 0
M  V30 54 C -6.3904 -5.7987 0.0 0
M  V30 55 C -5.3342 2.3181 0.0 0
M  V30 56 C -7.0601 2.1731 0.0 0
M  V30 57 O -8.7861 2.0281 0.0 0
M  V30 58 O -4.4293 1.8923 0.0 0
M  V30 59 O -5.4179 3.3146 0.0 0
M  V30 60 O -7.1439 3.1696 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 18 12
M  V30 18 1 19 14
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 23 18
M  V30 23 1 18 24 CFG=3
M  V30 24 1 19 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 29 24
M  V30 29 1 28 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 34 31
M  V30 34 1 35 33
M  V30 35 1 33 36 CFG=3
M  V30 36 1 34 37 CFG=1
M  V30 37 1 35 38 CFG=3
M  V30 38 1 39 35
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 39 42 CFG=1
M  V30 42 1 43 39
M  V30 43 1 39 44
M  V30 44 1 40 45
M  V30 45 1 41 46
M  V30 46 1 41 47
M  V30 47 1 43 48
M  V30 48 1 49 45
M  V30 49 1 46 50
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 48 53
M  V30 53 1 49 54 CFG=1
M  V30 54 1 50 55
M  V30 55 1 50 56
M  V30 56 1 52 57
M  V30 57 2 55 58
M  V30 58 1 55 59
M  V30 59 1 56 60
M  V30 60 1 11 17
M  V30 61 1 15 19
M  V30 62 1 18 19
M  V30 63 1 23 26 CFG=3
M  V30 64 1 28 29
M  V30 65 1 34 35
M  V30 66 1 43 40 CFG=1
M  V30 67 1 49 53
M  V30 68 1 52 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 8 18 19 23 28 29 33 34 35 39 43 49)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gcqFAD@@NPAAhL^JesxRiRkRX]NW[lbbTTRTbTvfRbVRlTvbTVTbTvRbRfLR`HxRQDcRYlNPdWITFKYnsTEAUQUUUUUUUUUUUUUMEUUFNBbQHfdvHy@TaQEFRUPL`@ !B{Fi~MNqehvklZgxK_cRcY^qe{FUKonqjhvjcZnqj_`m?ZjMe_cSlY^qe_cRcYZMehvi~BzMjhrClZgxt_`ncZjMj_cRcYWxtVXrcZjMjzB@\uJMeirBcYSPqfXrcZjMjT`KsCiI|hvVcY[PqfXrYcL[SToqR@`

>  <Molecule Name>
BTM05518

>  <Molecule Name 2>
BTM05518

>  <InChI>
InChI=1S/C42H59NO17/c1-19-6-11-26-37(3,51)41(59-35-31(47)29(45)30(46)32(58-35)33(48)49)25(17-43(26)16-19)39(53)18-40-24(38(39,52)15-27(41)44)10-9-23-36(40,2)13-12-28(42(23,54)60-40)57-34(50)20-7-8-21(55-4)22(14-20)56-5/h7-8,14,19,23-32,35,44-47,51-54H,6,9-13,15-18H2,1-5H3,(H,48,49)/t19-,23?,24-,25-,26-,27-,28?,29?,30?,31?,32?,35?,36-,37+,38+,39+,40+,41-,42-/m0/s1

>  <InChiKey>
MBAFOVOLRSCGEK-PXGUFTKRSA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(OC9OC(C(O)=O)C(C(C9O)O)O)[C@H](C6)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H59NO17

>  <Major_Isotope_Mass>
849.378299

>  <ALogP>
-3.8949

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05518

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 60 68 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 2.598 -1.9999 0.0 0
M  V30 8 C -1.195 0.157 0.0 0 CFG=2
M  V30 9 C -0.0209 -1.4997 0.0 0
M  V30 10 C 0.866 -3.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 O -2.1686 0.3853 0.0 0
M  V30 13 O -0.8367 1.0906 0.0 0
M  V30 14 C -1.1113 -0.8394 0.0 0
M  V30 15 C -0.8971 -1.9815 0.0 0
M  V30 16 O 0.0 -3.5 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C -2.6866 -0.47 0.0 0 CFG=1
M  V30 19 C -2.0858 -1.1705 0.0 0 CFG=2
M  V30 20 C -2.4333 -2.0732 0.0 0
M  V30 21 C 0.0 -4.5 0.0 0
M  V30 22 O 1.732 -4.5 0.0 0
M  V30 23 C -3.3401 0.2869 0.0 0 CFG=1
M  V30 24 C -3.129 -1.2827 0.0 0
M  V30 25 C -2.833 -2.1136 0.0 0
M  V30 26 C -3.5235 -1.4708 0.0 0
M  V30 27 C 2.598 -5.0 0.0 0
M  V30 28 C -4.2619 -0.1005 0.0 0 CFG=2
M  V30 29 C -4.1782 -1.097 0.0 0 CFG=1
M  V30 30 O -4.241 0.8991 0.0 0
M  V30 31 C -5.1667 0.3251 0.0 0
M  V30 32 O -3.9908 -2.0793 0.0 0
M  V30 33 C -4.9993 -1.6678 0.0 0 CFG=1
M  V30 34 C -5.9879 -0.2455 0.0 0 CFG=1
M  V30 35 C -5.9042 -1.242 0.0 0 CFG=1
M  V30 36 C -4.9156 -2.6643 0.0 0
M  V30 37 O -6.8927 0.1801 0.0 0
M  V30 38 O -7.0501 -0.8325 0.0 0
M  V30 39 C -6.7253 -1.8128 0.0 0 CFG=2
M  V30 40 N -5.7367 -3.235 0.0 0
M  V30 41 O -7.6301 -1.387 0.0 0
M  V30 42 C -6.6416 -2.8093 0.0 0 CFG=1
M  V30 43 C -6.809 -0.5663 0.0 0
M  V30 44 C -5.653 -4.2315 0.0 0
M  V30 45 C -8.4513 -1.9578 0.0 0
M  V30 46 C -7.4627 -3.38 0.0 0
M  V30 47 C -6.4741 -4.8022 0.0 0 CFG=2
M  V30 48 O -8.3675 -2.9543 0.0 0
M  V30 49 C -9.3561 -1.532 0.0 0
M  V30 50 C -7.379 -4.3765 0.0 0
M  V30 51 C -6.3904 -5.7987 0.0 0
M  V30 52 C -9.1887 -3.525 0.0 0
M  V30 53 O -9.4398 -0.5355 0.0 0
M  V30 54 C -10.1772 -2.1028 0.0 0
M  V30 55 C -9.105 -4.5215 0.0 0
M  V30 56 C -10.0935 -3.0993 0.0 0
M  V30 57 O -11.0821 -1.677 0.0 0
M  V30 58 O -8.2001 -4.9472 0.0 0
M  V30 59 O -9.9261 -5.0922 0.0 0
M  V30 60 O -10.9146 -3.67 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 8 5
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 10 17
M  V30 17 1 18 12
M  V30 18 1 19 14
M  V30 19 1 14 20
M  V30 20 1 16 21
M  V30 21 1 17 22
M  V30 22 1 23 18
M  V30 23 1 18 24 CFG=3
M  V30 24 1 19 25 CFG=1
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 29 24
M  V30 29 1 28 30 CFG=3
M  V30 30 1 28 31
M  V30 31 1 29 32 CFG=3
M  V30 32 1 33 29
M  V30 33 1 34 31
M  V30 34 1 35 33
M  V30 35 1 33 36 CFG=3
M  V30 36 1 34 37 CFG=1
M  V30 37 1 35 38 CFG=3
M  V30 38 1 39 35
M  V30 39 1 36 40
M  V30 40 1 39 41
M  V30 41 1 42 39
M  V30 42 1 39 43 CFG=3
M  V30 43 1 40 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 47 44
M  V30 47 1 45 48
M  V30 48 1 45 49
M  V30 49 1 46 50
M  V30 50 1 47 51 CFG=1
M  V30 51 1 48 52
M  V30 52 1 49 53
M  V30 53 1 49 54
M  V30 54 1 52 55
M  V30 55 1 52 56
M  V30 56 1 54 57
M  V30 57 2 55 58
M  V30 58 1 55 59
M  V30 59 1 56 60
M  V30 60 1 11 17
M  V30 61 1 15 19
M  V30 62 1 18 19
M  V30 63 1 23 26 CFG=3
M  V30 64 1 28 29
M  V30 65 1 34 35
M  V30 66 1 42 40 CFG=1
M  V30 67 1 47 50
M  V30 68 1 54 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 8 18 19 23 28 29 33 34 35 39 42 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gcqFAD@@NPAAhL^JesxRiBoQX]NW[lbbTTRTbTvfRbVRlTvbTQdRVTRRafTR`HxRQDcRYlNPdWJTzcUnsTEAUQUUUUUUUUUUUUUMEUUFNBbQHfdvHy@TaQEFReQt`@ !B_aN}qWsEoYi~DwrZ?\U~KGsE_LTeOGxSoYk}fgxS_Ih[uGxlo\U|qWsEo\U~KGxloYi|fovZ_wy~D{wE_Ij}fovZ?\U~KKwEo\V}fovZ~Um~KNNN_bsct[vZoYhYh{Ub_bq~KNOQiapSt^dcmVJuXoImx}GctP

>  <Molecule Name>
BTM05519

>  <Molecule Name 2>
BTM05519

>  <InChI>
InChI=1S/C42H59NO17/c1-19-6-11-26-37(3,59-35-31(47)29(45)30(46)32(58-35)33(48)49)41(53)25(17-43(26)16-19)39(52)18-40-24(38(39,51)15-27(41)44)10-9-23-36(40,2)13-12-28(42(23,54)60-40)57-34(50)20-7-8-21(55-4)22(14-20)56-5/h7-8,14,19,23-32,35,44-47,51-54H,6,9-13,15-18H2,1-5H3,(H,48,49)/t19-,23?,24-,25-,26-,27-,28?,29?,30?,31?,32?,35?,36-,37+,38+,39+,40+,41-,42-/m0/s1

>  <InChiKey>
VFWRFXFYLDVZGB-PXGUFTKRSA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](OC8OC(C(O)=O)C(C(C8O)O)O)(C)[C@H]9N(C7)C[C@H](CC9)C)(O)[C@H](C6)O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C42H59NO17

>  <Major_Isotope_Mass>
849.378299

>  <ALogP>
-3.8949

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05519

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.9188 4.5971 0.0 0
M  V30 2 O 7.348 3.776 0.0 0
M  V30 3 O 8.4895 5.4182 0.0 0
M  V30 4 O 7.0976 5.1678 0.0 0
M  V30 5 O 8.7399 4.0264 0.0 0
M  V30 6 C 6.1928 4.7421 0.0 0 CFG=2
M  V30 7 C 5.3717 5.3128 0.0 0 CFG=2
M  V30 8 C 6.1091 3.7456 0.0 0
M  V30 9 O 6.2765 5.7386 0.0 0
M  V30 10 C 5.4554 6.3093 0.0 0 CFG=2
M  V30 11 C 4.4668 4.8871 0.0 0 CFG=2
M  V30 12 C 5.2042 3.3199 0.0 0 CFG=1
M  V30 13 O 6.4518 6.2256 0.0 0
M  V30 14 C 4.6343 6.8801 0.0 0 CFG=1
M  V30 15 C 6.0261 7.1305 0.0 0
M  V30 16 C 4.3831 3.8906 0.0 0 CFG=2
M  V30 17 C 3.6457 5.4578 0.0 0
M  V30 18 O 5.9612 2.6664 0.0 0
M  V30 19 C 4.9152 2.3626 0.0 0 CFG=1
M  V30 20 N 3.7294 6.4543 0.0 0
M  V30 21 C 4.718 7.8766 0.0 0
M  V30 22 O 3.5068 4.3724 0.0 0
M  V30 23 C 3.5866 3.286 0.0 0
M  V30 24 C 3.9154 2.3417 0.0 0 CFG=1
M  V30 25 C 5.508 1.3416 0.0 0
M  V30 26 C 2.9083 7.0251 0.0 0
M  V30 27 C 3.8968 8.4473 0.0 0
M  V30 28 O 2.9156 2.3207 0.0 0
M  V30 29 C 4.2442 1.3973 0.0 0 CFG=2
M  V30 30 C 4.8847 0.5536 0.0 0
M  V30 31 C 2.992 8.0216 0.0 0 CFG=2
M  V30 32 C 2.6265 1.3634 0.0 0 CFG=2
M  V30 33 C 3.4477 0.7927 0.0 0
M  V30 34 C 4.3297 0.0362 0.0 0
M  V30 35 C 5.1093 1.5735 0.0 0
M  V30 36 C 2.1709 8.5923 0.0 0
M  V30 37 O 1.6388 1.5199 0.0 0
M  V30 38 C 2.598 0.0 0.0 0
M  V30 39 C 3.4743 -0.4817 0.0 0
M  V30 40 O 1.732 -0.5 0.0 0
M  V30 41 C 0.866 0.0 0.0 0
M  V30 42 O 0.866 1.0 0.0 0
M  V30 43 C 0.0 -0.5 0.0 0
M  V30 44 C -0.866 0.0 0.0 0
M  V30 45 C 0.0 -1.4999 0.0 0
M  V30 46 C -1.732 -0.4999 0.0 0
M  V30 47 C -0.866 -1.9999 0.0 0
M  V30 48 O -2.598 0.0 0.0 0
M  V30 49 C -1.732 -1.4999 0.0 0
M  V30 50 C -3.4641 -0.4999 0.0 0
M  V30 51 O -2.598 -1.9999 0.0 0
M  V30 52 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 11 7
M  V30 11 1 12 8
M  V30 12 1 10 13 CFG=1
M  V30 13 1 14 10
M  V30 14 1 10 15
M  V30 15 1 16 11
M  V30 16 1 11 17 CFG=3
M  V30 17 1 12 18 CFG=3
M  V30 18 1 19 12
M  V30 19 1 14 20 CFG=1
M  V30 20 1 14 21
M  V30 21 1 16 22 CFG=3
M  V30 22 1 16 23
M  V30 23 1 24 19 CFG=3
M  V30 24 1 19 25 CFG=3
M  V30 25 1 20 26
M  V30 26 1 21 27
M  V30 27 1 24 28
M  V30 28 1 29 24
M  V30 29 1 25 30
M  V30 30 1 31 26
M  V30 31 1 32 28
M  V30 32 1 29 33
M  V30 33 1 29 34
M  V30 34 1 29 35 CFG=3
M  V30 35 1 31 36 CFG=1
M  V30 36 1 32 37 CFG=3
M  V30 37 1 32 38
M  V30 38 1 34 39
M  V30 39 1 38 40
M  V30 40 1 40 41
M  V30 41 2 41 42
M  V30 42 1 41 43
M  V30 43 2 43 44
M  V30 44 1 43 45
M  V30 45 1 44 46
M  V30 46 2 45 47
M  V30 47 1 46 48
M  V30 48 2 46 49
M  V30 49 1 48 50
M  V30 50 1 49 51
M  V30 51 1 51 52
M  V30 52 1 12 16
M  V30 53 1 17 20
M  V30 54 1 23 24
M  V30 55 1 27 31
M  V30 56 1 30 33
M  V30 57 1 32 33
M  V30 58 1 38 39
M  V30 59 1 47 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(12 6 7 10 11 12 14 16 19 24 29 31 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eb}xGH@LhDLBACHjmb^Y_Tp@cIIChiEiEEMMCDcDliLikeMDeLmixEdutl}\C|CRrzFmUUUUUUUUUUUUL@QUUUAeBXTbTVdlgbRgTNSr~P@ !BidOlcgylo\W|fgyl@lU~[GvZ@ik|fneC_frccosE_fq~XpKE?Ij}f`JZ@G{|fgyc_fq~[FSs@lW|qWvZFgu~X?rZ_fq~[Gyc@ihBq_sE@ii~[OsE_fLBf`KE?LU~X?rZ?LTBq_rZ

>  <Molecule Name>
BTM05520

>  <Molecule Name 2>
BTM05520

>  <InChI>
InChI=1S/C36H51NO14S/c1-19-6-11-26-31(3,39)35(42)25(17-37(26)16-19)33(41)18-34-24(32(33,40)15-28(35)50-52(44,45)46)10-9-23-30(34,2)13-12-27(36(23,43)51-34)49-29(38)20-7-8-21(47-4)22(14-20)48-5/h7-8,14,19,23-28,39-43H,6,9-13,15-18H2,1-5H3,(H,44,45,46)/t19-,23?,24-,25-,26-,27?,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <InChiKey>
CKHUZKXNILVXSH-NZWFTNDISA-N

>  <SMILES>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)OS(O)(=O)=O)O)O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H51NO14S

>  <Major_Isotope_Mass>
753.303026

>  <ALogP>
-2.299

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05520

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_SMILE>
[C@@]123[C@@]4(C([C@](O1)(C(OC(C=5C=C(OC)C(=CC5)OC)=O)CC4)O)CC[C@H]2[C@]6([C@@](C3)([C@H]7[C@]([C@@](O)(C)[C@H]8N(C7)C[C@H](CC8)C)(O)[C@H](C6)O)O)O)C

>  <Precursor_InChI>
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1

>  <Precursor_InChIKey>
FVECELJHCSPHKY-XHAQNIINSA-N

>  <Precursor_Major_Isotope_Mass>
673.3462

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 2.9999 0.0 0
M  V30 8 C 2.598 3.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 I 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 2.5 0.0 0
M  V30 13 I 4.3301 3.9999 0.0 0
M  V30 14 O 2.598 4.0 0.0 0
M  V30 15 N 1.732 2.5 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 C 0.866 2.9999 0.0 0
M  V30 21 O 2.598 -2.0 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 O 6.9282 2.5 0.0 0
M  V30 24 N 6.0621 4.0 0.0 0
M  V30 25 C 0.0 2.5 0.0 0
M  V30 26 O 4.3301 -3.0 0.0 0
M  V30 27 C 6.9282 4.5 0.0 0
M  V30 28 O 0.0 1.5 0.0 0
M  V30 29 C -0.866 3.0 0.0 0
M  V30 30 C 5.1961 -3.5 0.0 0
M  V30 31 C 6.9282 5.5 0.0 0
M  V30 32 O -1.732 2.5 0.0 0
M  V30 33 O 5.1961 -4.5 0.0 0
M  V30 34 C 6.0621 -3.0 0.0 0
M  V30 35 O 6.0621 5.9999 0.0 0
M  V30 36 C 7.7942 6.0 0.0 0
M  V30 37 C 6.0621 -5.0 0.0 0
M  V30 38 O 6.0621 -2.0 0.0 0
M  V30 39 C 6.9282 -3.5 0.0 0
M  V30 40 O 7.7942 7.0 0.0 0
M  V30 41 C 6.0621 -6.0 0.0 0
M  V30 42 C 6.9282 -4.5 0.0 0
M  V30 43 O 7.7942 -3.0 0.0 0
M  V30 44 O 5.1961 -6.5 0.0 0
M  V30 45 O 6.9282 -6.5 0.0 0
M  V30 46 O 7.7942 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 34 39
M  V30 39 1 36 40
M  V30 40 1 37 41
M  V30 41 1 37 42
M  V30 42 1 39 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 7 12
M  V30 47 1 39 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_\OL@BGNkOBfimo`TZ^U]S[PJqRlLkLbbbbbbTTVIbbvTRrbfTrftSFcLlDETSMUSUUUUUUSQ@@@ !Buwq~@C\}B@Hw_C]|_c}~@Hb}_`@wOS\}bKtwOP`BuwpH@m]|uwq~@Hb}Msu~@C\}B@KW_Gx?uwrHoWx@Msu~_x`BB@KW_Ha}o`Cp@wx@?c~H@``BMsvH_Xa}

>  <Molecule Name>
BTM05521

>  <Molecule Name 2>
BTM05521

>  <InChI>
InChI=1S/C25H34I3N3O15/c1-8(34)31(4-11(37)7-45-25-20(40)18(38)19(39)21(46-25)24(43)44)17-15(27)12(22(41)29-2-9(35)5-32)14(26)13(16(17)28)23(42)30-3-10(36)6-33/h9-11,18-21,25,32-33,35-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

>  <InChiKey>
APYDLDDTBGLJQW-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)COC2OC(C(O)=O)C(C(C2O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34I3N3O15

>  <Major_Isotope_Mass>
996.912411

>  <ALogP>
-2.8799

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05521

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -3.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 5.1961 -3.4999 0.0 0
M  V30 10 C 6.9282 -3.5 0.0 0
M  V30 11 I 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.4999 0.0 0
M  V30 13 I 6.0621 0.9999 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 N 3.4641 -0.5 0.0 0
M  V30 16 O 4.3301 -2.9999 0.0 0
M  V30 17 C 5.1961 -4.4999 0.0 0
M  V30 18 C 6.9282 -4.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 O 7.7942 -5.0 0.0 0
M  V30 22 C 6.0621 -5.0 0.0 0
M  V30 23 O 8.6602 -0.4999 0.0 0
M  V30 24 N 7.7942 1.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 7.7942 -6.0 0.0 0
M  V30 27 O 6.0621 -6.0 0.0 0
M  V30 28 C 8.6602 1.5 0.0 0
M  V30 29 O 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 6.9282 -6.4999 0.0 0
M  V30 32 C 8.6602 -6.5 0.0 0
M  V30 33 C 8.6602 2.5 0.0 0
M  V30 34 O 0.0 -0.5 0.0 0
M  V30 35 C 6.9282 -7.4999 0.0 0
M  V30 36 O 9.5262 -6.0 0.0 0
M  V30 37 C 8.6602 -7.5 0.0 0
M  V30 38 O 7.7942 3.0 0.0 0
M  V30 39 C 9.5262 3.0 0.0 0
M  V30 40 C 6.0621 -7.9999 0.0 0
M  V30 41 C 7.7942 -8.0 0.0 0
M  V30 42 O 9.5262 -8.0 0.0 0
M  V30 43 O 9.5262 4.0 0.0 0
M  V30 44 O 5.1961 -7.4999 0.0 0
M  V30 45 O 6.0621 -8.9999 0.0 0
M  V30 46 O 7.7942 -8.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 28 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 32 36
M  V30 36 1 32 37
M  V30 37 1 33 38
M  V30 38 1 33 39
M  V30 39 1 35 40
M  V30 40 1 35 41
M  V30 41 1 37 42
M  V30 42 1 39 43
M  V30 43 2 40 44
M  V30 44 1 40 45
M  V30 45 1 41 46
M  V30 46 1 7 12
M  V30 47 1 37 41
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_\OL@BGNkOBfecgh\ZYU]S[PJqRlLkLbbbbbbTTVIbbRrbfrTTtvTSFaHlDETSMUSUUUUUUSQ@@@ !BbGu~Oxc|u{vH_Xa}_`CW?Gx?_c~H?H`Bb@KW?M^}_`CWoXa}_`A~O}_|_c~H?M_|u{wWoXa}u{u~@C_|?m~H?M_|M{vH_[]}_`BH_]_|?m?~Oxc|o`CWoS\}

>  <Molecule Name>
BTM05522

>  <Molecule Name 2>
BTM05522

>  <InChI>
InChI=1S/C25H34I3N3O15/c1-8(35)31(4-11(7-34)45-25-20(40)18(38)19(39)21(46-25)24(43)44)17-15(27)12(22(41)29-2-9(36)5-32)14(26)13(16(17)28)23(42)30-3-10(37)6-33/h9-11,18-21,25,32-34,36-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

>  <InChiKey>
MIEPYZNMFXMBPQ-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(OC2OC(C(O)=O)C(C(C2O)O)O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34I3N3O15

>  <Major_Isotope_Mass>
996.912411

>  <ALogP>
-2.8799

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05522

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.9282 -1.5 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -1.5 0.0 0
M  V30 11 I 8.6602 1.4999 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 I 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 -2.0 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 O 10.3923 -1.5 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 O 7.7942 2.9999 0.0 0
M  V30 24 N 6.0621 2.9999 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 O 10.3923 -3.5 0.0 0
M  V30 27 C 6.0621 3.9999 0.0 0
M  V30 28 O 2.598 1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 5.1961 4.4999 0.0 0
M  V30 31 O 0.866 0.0 0.0 0
M  V30 32 O 4.3301 3.9999 0.0 0
M  V30 33 C 5.1961 5.4999 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 35 O 4.3301 6.0 0.0 0
M  V30 36 O -0.866 0.0 0.0 0
M  V30 37 C 0.0 -1.4999 0.0 0
M  V30 38 C -1.732 -0.4999 0.0 0
M  V30 39 O 0.866 -2.0 0.0 0
M  V30 40 C -0.866 -1.9999 0.0 0
M  V30 41 C -2.598 0.0 0.0 0
M  V30 42 C -1.732 -1.4999 0.0 0
M  V30 43 O -0.866 -2.9999 0.0 0
M  V30 44 O -2.598 1.0 0.0 0
M  V30 45 O -3.4641 -0.4999 0.0 0
M  V30 46 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 37 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 7 12
M  V30 47 1 40 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_\OL@BGNkOBfimgod\VU]S[PJqRlLkLbbbbbbTTVIbbvTvTVTrbfTSFgLlDETSMUSUUUUUUSQ@@@ !BepIWOWz@_e~W@i\BR@KHoU\}Usu~`Gy@_dCHoT`B_e}~Wy\BR@KHoU\}_dAWO\b}_e~W@gy_R@IWO\b}_e~W?D`BUsv~@L`}R@I~Wxc|_dCHOT`}UpIH@dc|

>  <Molecule Name>
BTM05523

>  <Molecule Name 2>
BTM05523

>  <InChI>
InChI=1S/C25H34I3N3O15/c1-8(34)31(4-11(37)6-33)17-15(27)12(22(41)29-2-9(35)5-32)14(26)13(16(17)28)23(42)30-3-10(36)7-45-25-20(40)18(38)19(39)21(46-25)24(43)44/h9-11,18-21,25,32-33,35-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

>  <InChiKey>
KXJCTDNPDRBBNT-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)COC2OC(C(O)=O)C(C(C2O)O)O)=C(I)C1N(C(C)=O)CC(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34I3N3O15

>  <Major_Isotope_Mass>
996.912411

>  <ALogP>
-2.8799

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05523

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 47 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -3.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.9282 -3.5 0.0 0
M  V30 10 C 5.1961 -3.4999 0.0 0
M  V30 11 I 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.4999 0.0 0
M  V30 13 I 6.0621 0.9999 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 N 3.4641 -0.5 0.0 0
M  V30 16 O 7.7942 -3.0 0.0 0
M  V30 17 C 6.9282 -4.4999 0.0 0
M  V30 18 C 5.1961 -4.4999 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 3.4641 -1.5 0.0 0
M  V30 21 O 6.0621 -5.0 0.0 0
M  V30 22 C 4.3301 -4.9999 0.0 0
M  V30 23 O 7.7942 1.0 0.0 0
M  V30 24 N 8.6602 -0.4999 0.0 0
M  V30 25 C 2.598 -2.0 0.0 0
M  V30 26 O 4.3301 -5.9999 0.0 0
M  V30 27 C 9.5262 0.0 0.0 0
M  V30 28 O 1.732 -1.5 0.0 0
M  V30 29 C 2.598 -3.0 0.0 0
M  V30 30 C 10.3923 -0.4999 0.0 0
M  V30 31 C 0.866 -2.0 0.0 0
M  V30 32 O 1.732 -3.5 0.0 0
M  V30 33 O 10.3923 -1.5 0.0 0
M  V30 34 C 11.2583 0.0 0.0 0
M  V30 35 O 0.866 -3.0 0.0 0
M  V30 36 C 0.0 -1.5 0.0 0
M  V30 37 O 12.1243 -0.5 0.0 0
M  V30 38 C 0.0 -3.5 0.0 0
M  V30 39 O 0.0 -0.5 0.0 0
M  V30 40 C -0.866 -1.9999 0.0 0
M  V30 41 C 0.0 -4.4999 0.0 0
M  V30 42 C -0.866 -2.9999 0.0 0
M  V30 43 O -1.732 -1.4999 0.0 0
M  V30 44 O 0.866 -5.0 0.0 0
M  V30 45 O -0.866 -5.0 0.0 0
M  V30 46 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 34 37
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 36 40
M  V30 40 1 38 41
M  V30 41 1 38 42
M  V30 42 1 40 43
M  V30 43 2 41 44
M  V30 44 1 41 45
M  V30 45 1 42 46
M  V30 46 1 7 12
M  V30 47 1 40 42
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg_\OL@BGNkOBfimo`TRVU]S[PJqRlLkLbbbbbbTTVIbbvTrRbaRffTSFgLlDETSMUSUUUUUUSQ@@@ !B_c|HoS\}B@I~Owx?u?q~@Hb}bKtwOS\}_`@wO]]|B@HH@gx?u?q~@Hb}MsvHoS\}B@I~O}]|_c~HoS\}MstH?Gx??g?W?Hb}M{u~@K_}_c?W?C_|BKtwoS^}

>  <Molecule Name>
BTM05524

>  <Molecule Name 2>
BTM05524

>  <InChI>
InChI=1S/C25H34I3N3O15/c1-8(35)31(4-10(37)6-33)17-15(27)12(22(41)29-2-9(36)5-32)14(26)13(16(17)28)23(42)30-3-11(7-34)45-25-20(40)18(38)19(39)21(46-25)24(43)44/h9-11,18-21,25,32-34,36-40H,2-7H2,1H3,(H,29,41)(H,30,42)(H,43,44)

>  <InChiKey>
GALOEBGYOFOEOS-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(OC2OC(C(O)=O)C(C(C2O)O)O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H34I3N3O15

>  <Major_Isotope_Mass>
996.912411

>  <ALogP>
-2.8799

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05524

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 2.598 1.0 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 2.9999 0.0 0
M  V30 8 C 2.598 3.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 I 6.0621 0.9999 0.0 0
M  V30 12 C 5.1961 2.5 0.0 0
M  V30 13 I 4.3301 3.9999 0.0 0
M  V30 14 O 1.732 2.4999 0.0 0
M  V30 15 N 2.598 4.0 0.0 0
M  V30 16 O 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 -1.4999 0.0 0
M  V30 18 C 3.4641 -1.5 0.0 0
M  V30 19 C 6.0621 3.0 0.0 0
M  V30 20 C 1.732 4.5 0.0 0
M  V30 21 O 2.598 -2.0 0.0 0
M  V30 22 C 4.3301 -2.0 0.0 0
M  V30 23 O 6.9282 2.5 0.0 0
M  V30 24 N 6.0621 4.0 0.0 0
M  V30 25 C 1.732 5.5 0.0 0
M  V30 26 O 4.3301 -3.0 0.0 0
M  V30 27 C 6.9282 4.5 0.0 0
M  V30 28 O 2.598 6.0 0.0 0
M  V30 29 C 0.866 6.0 0.0 0
M  V30 30 S 5.1961 -3.5 0.0 0
M  V30 31 C 6.9282 5.5 0.0 0
M  V30 32 O 0.866 7.0 0.0 0
M  V30 33 O 4.6961 -4.366 0.0 0
M  V30 34 O 5.6961 -2.6339 0.0 0
M  V30 35 O 6.0621 -4.0 0.0 0
M  V30 36 O 6.0621 5.9999 0.0 0
M  V30 37 C 7.7942 6.0 0.0 0
M  V30 38 O 7.7942 7.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 29 32
M  V30 32 2 30 33
M  V30 33 2 30 34
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 37 38
M  V30 38 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efV\CB@BGNkOBfimo`XT\ZPJqRlLkK`cHhhhhheEEbXhmeDliENqiAAUDsUTuUUKU@@@ !B_`BH@m_|bKu~@Gx@u{vH@gx?b@KW?M\B_c?W@gx@bKvHoWx@u{vH@gx?upJH@m\BbKu~@Gx@u{u~Ox`BupJUKu|VbKvHoWx@b@H

>  <Molecule Name>
BTM05525

>  <Molecule Name 2>
BTM05525

>  <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(28)25(4-11(31)7-37-38(34,35)36)17-15(21)12(18(32)23-2-9(29)5-26)14(20)13(16(17)22)19(33)24-3-10(30)6-27/h9-11,26-27,29-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

>  <InChiKey>
YPBDVLHBXVRQKQ-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26I3N3O12S

>  <Major_Isotope_Mass>
900.837138

>  <ALogP>
-1.284

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05525

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.9282 -1.5 0.0 0
M  V30 2 C 6.9282 -0.5 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 N 8.6602 -0.5 0.0 0
M  V30 6 C 7.7942 0.9999 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 8.6602 -1.5 0.0 0
M  V30 11 I 8.6602 1.4999 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 I 5.1961 1.5 0.0 0
M  V30 14 O 5.1961 -1.4999 0.0 0
M  V30 15 N 4.3301 0.0 0.0 0
M  V30 16 O 9.5262 0.9999 0.0 0
M  V30 17 C 10.3923 -0.5 0.0 0
M  V30 18 C 9.5262 -2.0 0.0 0
M  V30 19 C 6.9282 2.4999 0.0 0
M  V30 20 C 3.4641 -0.5 0.0 0
M  V30 21 O 10.3923 -1.5 0.0 0
M  V30 22 C 9.5262 -3.0 0.0 0
M  V30 23 O 7.7942 2.9999 0.0 0
M  V30 24 N 6.0621 2.9999 0.0 0
M  V30 25 C 2.598 0.0 0.0 0
M  V30 26 O 10.3923 -3.5 0.0 0
M  V30 27 C 6.0621 3.9999 0.0 0
M  V30 28 O 2.598 1.0 0.0 0
M  V30 29 C 1.732 -0.5 0.0 0
M  V30 30 C 5.1961 4.4999 0.0 0
M  V30 31 O 0.866 0.0 0.0 0
M  V30 32 O 4.3301 3.9999 0.0 0
M  V30 33 C 5.1961 5.4999 0.0 0
M  V30 34 S 0.0 -0.5 0.0 0
M  V30 35 O 4.3301 6.0 0.0 0
M  V30 36 O -0.4999 0.366 0.0 0
M  V30 37 O 0.4999 -1.366 0.0 0
M  V30 38 O -0.866 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efV\CB@BGNkOBfimgod\RZPJqRlLkHPcHhhhhheEEbXhmeMeEeHqiAAUDsUTuUUUK@@@ !B_c~Ho]^}bOq~Owx?u?q~@Hb}bGwWo]]}u{u~@M_|bOrH?Gx?u?q~@Hb}bKwWoWx@bOq~Oxc|u?sWoWx@u?q~O}_|u{vUKu|V_`@

>  <Molecule Name>
BTM05526

>  <Molecule Name 2>
BTM05526

>  <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(28)25(4-11(31)6-27)17-15(21)12(18(32)23-2-9(29)5-26)14(20)13(16(17)22)19(33)24-3-10(30)7-37-38(34,35)36/h9-11,26-27,29-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

>  <InChiKey>
DQAAUUWAEZASFD-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)COS(O)(=O)=O)=C(I)C1N(C(C)=O)CC(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26I3N3O12S

>  <Major_Isotope_Mass>
900.837138

>  <ALogP>
-1.284

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05526

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -3.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 5.1961 -3.4999 0.0 0
M  V30 10 C 6.9282 -3.5 0.0 0
M  V30 11 I 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.4999 0.0 0
M  V30 13 I 6.0621 0.9999 0.0 0
M  V30 14 O 4.3301 1.0 0.0 0
M  V30 15 N 3.4641 -0.5 0.0 0
M  V30 16 O 4.3301 -2.9999 0.0 0
M  V30 17 C 5.1961 -4.4999 0.0 0
M  V30 18 C 6.9282 -4.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 O 7.7942 -5.0 0.0 0
M  V30 22 C 6.0621 -5.0 0.0 0
M  V30 23 O 8.6602 -0.4999 0.0 0
M  V30 24 N 7.7942 1.0 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 S 8.6602 -4.5 0.0 0
M  V30 27 O 6.0621 -6.0 0.0 0
M  V30 28 C 8.6602 1.5 0.0 0
M  V30 29 O 1.732 -1.5 0.0 0
M  V30 30 C 0.866 0.0 0.0 0
M  V30 31 O 9.1602 -5.366 0.0 0
M  V30 32 O 8.1602 -3.6339 0.0 0
M  V30 33 O 9.5262 -4.0 0.0 0
M  V30 34 C 8.6602 2.5 0.0 0
M  V30 35 O 0.0 -0.5 0.0 0
M  V30 36 O 7.7942 3.0 0.0 0
M  V30 37 C 9.5262 3.0 0.0 0
M  V30 38 O 9.5262 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 22 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 2 26 31
M  V30 31 2 26 32
M  V30 32 1 26 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 1 34 36
M  V30 36 1 34 37
M  V30 37 1 37 38
M  V30 38 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efV\CB@BGNkOBfecgo`T\ZPJqRlLkI`cHhhhhheEEbXhdlhiMkBqiAAUDsUTuURuU@@@ !B_`BH@m_|bKu~@Gx@u{vH@gx?b@KW?M\B_c?W?Gx@bKvHoWx@u{u~Oxc|upJH@m_|bKvHoWx@_`CWo\hPPBe~Ox`BupJHoWx@b@H

>  <Molecule Name>
BTM05527

>  <Molecule Name 2>
BTM05527

>  <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(29)25(4-11(7-28)37-38(34,35)36)17-15(21)12(18(32)23-2-9(30)5-26)14(20)13(16(17)22)19(33)24-3-10(31)6-27/h9-11,26-28,30-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

>  <InChiKey>
HSOJWNOXTCRORD-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(OS(O)(=O)=O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26I3N3O12S

>  <Major_Isotope_Mass>
900.837138

>  <ALogP>
-1.284

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05527

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 38 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 4.3301 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 6.0621 -1.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 6.0621 -3.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 6.9282 -3.5 0.0 0
M  V30 10 C 5.1961 -3.4999 0.0 0
M  V30 11 I 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -0.4999 0.0 0
M  V30 13 I 6.0621 0.9999 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 N 4.3301 1.0 0.0 0
M  V30 16 O 7.7942 -3.0 0.0 0
M  V30 17 C 6.9282 -4.4999 0.0 0
M  V30 18 C 5.1961 -4.4999 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 3.4641 1.5 0.0 0
M  V30 21 O 4.3301 -4.9999 0.0 0
M  V30 22 C 6.0621 -5.0 0.0 0
M  V30 23 O 8.6602 -0.4999 0.0 0
M  V30 24 N 7.7942 1.0 0.0 0
M  V30 25 C 3.4641 2.5 0.0 0
M  V30 26 O 6.0621 -6.0 0.0 0
M  V30 27 C 8.6602 1.5 0.0 0
M  V30 28 O 4.3301 3.0 0.0 0
M  V30 29 C 2.598 3.0 0.0 0
M  V30 30 C 8.6602 2.5 0.0 0
M  V30 31 S 4.3301 4.0 0.0 0
M  V30 32 O 1.732 2.5 0.0 0
M  V30 33 O 7.7942 3.0 0.0 0
M  V30 34 C 9.5262 3.0 0.0 0
M  V30 35 O 5.3301 3.9999 0.0 0
M  V30 36 O 3.3301 4.0 0.0 0
M  V30 37 O 4.3301 5.0 0.0 0
M  V30 38 O 9.5262 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 8 15
M  V30 15 2 9 16
M  V30 16 1 9 17
M  V30 17 1 10 18
M  V30 18 1 12 19
M  V30 19 1 15 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 2 31 35
M  V30 35 2 31 36
M  V30 36 1 31 37
M  V30 37 1 34 38
M  V30 38 1 7 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efV\CB@BGNkOBfimo`T\RZPJqRlLkG`cHhhhhheEEbXhmeLdhiBqiAAUDsUTuUUTm@@@ !Bb@I~@Ha}upJH@h`B_c?WoWx@_`BH_Xb}bKwWoWx?upKW@h`B_c?WoWx@_`BHo]^}upJH@gx?upJHo]^}u{u~Ox`BWrfUDGx?bKt

>  <Molecule Name>
BTM05528

>  <Molecule Name 2>
BTM05528

>  <InChI>
InChI=1S/C19H26I3N3O12S/c1-8(29)25(4-10(31)6-27)17-15(21)12(18(32)23-2-9(30)5-26)14(20)13(16(17)22)19(33)24-3-11(7-28)37-38(34,35)36/h9-11,26-28,30-31H,2-7H2,1H3,(H,23,32)(H,24,33)(H,34,35,36)

>  <InChiKey>
QZOPBXQMXBCQMV-UHFFFAOYSA-N

>  <SMILES>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(OS(O)(=O)=O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H26I3N3O12S

>  <Major_Isotope_Mass>
900.837138

>  <ALogP>
-1.284

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05528

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C(I)C1N(C(C)=O)CC(O)CO

>  <Precursor_InChI>
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)

>  <Precursor_InChIKey>
NTHXOOBQLCIOLC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
820.8803

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 O 7.7942 0.9999 0.0 0
M  V30 4 C 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 O 7.7942 -2.0 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 O 6.0621 -3.0 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 4.3301 -2.0 0.0 0
M  V30 15 O 3.4641 -1.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 O 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 C -0.866 -1.9999 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 C -2.598 -1.9999 0.0 0
M  V30 27 C -3.4641 -1.4999 0.0 0
M  V30 28 C -2.598 -2.9999 0.0 0
M  V30 29 C -4.3301 -1.9999 0.0 0
M  V30 30 C -3.4641 -3.4999 0.0 0
M  V30 31 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 9 11
M  V30 32 1 24 25
M  V30 33 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohPI@@@DBNIMKGDlbfbTTrVaRfbRrbRDTzFn^Zjjjfi`@`@`@@@ !BU?qWoWy@ROrW@kx@e{w~`D`BepIW@lb}_dA~Wt`BrKuH@gy@rKtAW~`BRAuHG^`BrKu~wt`BrKwHoT`B

>  <Molecule Name>
BTM05529

>  <Molecule Name 2>
BTM05529

>  <InChI>
InChI=1S/C22H22O9/c23-15(14-8-6-13(7-9-14)12-4-2-1-3-5-12)10-11-16(24)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h1-9,17-20,22,25-27H,10-11H2,(H,28,29)

>  <InChiKey>
OYDVMCUTHRPGDT-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C2=CC=C(C(=O)CCC(OC3OC(C(O)C(O)C3O)C(O)=O)=O)C=C2)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22O9

>  <Major_Isotope_Mass>
430.126382

>  <ALogP>
1.106

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05529

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C2=CC=C(C(=O)CCC(O)=O)C=C2)=C1

>  <Precursor_InChI>
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

>  <Precursor_InChIKey>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0942

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 O 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 -1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 -1.9999 0.0 0
M  V30 19 C -3.4641 -1.4999 0.0 0
M  V30 20 C -2.598 -2.9999 0.0 0
M  V30 21 C -4.3301 -1.9999 0.0 0
M  V30 22 C -3.4641 -3.4999 0.0 0
M  V30 23 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 2 18 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 16 17
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnc`P@B@PqRSZvmrnro`uZuSTp@P@@@@ !BW`CpPi\|muvWOEx@muvWOK]]PS~WOAx@EyuW@e\BEyvWOEx@muvWOI\|mut

>  <Molecule Name>
BTM05530

>  <Molecule Name 2>
BTM05530

>  <InChI>
InChI=1S/C18H17NO4/c20-16(10-11-17(21)19-12-18(22)23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,21)(H,22,23)

>  <InChiKey>
TVTRLQABCCOWNC-UHFFFAOYSA-N

>  <SMILES>
C1=CC=CC(C2=CC=C(C(=O)CCC(=O)NCC(O)=O)C=C2)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H17NO4

>  <Major_Isotope_Mass>
311.115758

>  <ALogP>
2.0716

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05530

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=CC(C2=CC=C(C(=O)CCC(O)=O)C=C2)=C1

>  <Precursor_InChI>
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

>  <Precursor_InChIKey>
ZPAKPRAICRBAOD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
254.0942

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -4.5 0.0 0
M  V30 2 C 10.3923 -3.5 0.0 0
M  V30 3 O 11.2583 -3.0 0.0 0
M  V30 4 C 9.5262 -3.0 0.0 0
M  V30 5 O 9.5262 -2.0 0.0 0
M  V30 6 C 8.6602 -3.5 0.0 0
M  V30 7 C 8.6602 -1.5 0.0 0
M  V30 8 O 8.6602 -4.5 0.0 0
M  V30 9 C 7.7942 -3.0 0.0 0
M  V30 10 O 8.6602 -0.5 0.0 0
M  V30 11 C 7.7942 -2.0 0.0 0
M  V30 12 O 6.9282 -3.4999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 O 6.9282 -1.5 0.0 0
M  V30 15 C 7.7942 0.9999 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 8.6602 1.4999 0.0 0
M  V30 18 C 6.9282 1.4999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 6.0621 1.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 N 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0 CFG=2
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 2.598 1.0 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 C -0.866 0.0 0.0 0
M  V30 30 C 0.0 -1.4999 0.0 0
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 24 23 CFG=3
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRXI@@F`DBNIMK@hTfyYm^ywUgYWDTRr~AZjjj``Jjj@B``zP@ !BRCuH?Gy_UswHw_x?ROr~wu_]rMuHwU_|_e}~PE_]RHIW?E_|U}uWwU_|U}uW?E_]_dAW?E_]ewq~Gy^]mwvA_}]]

>  <Molecule Name>
BTM05531

>  <Molecule Name 2>
BTM05531

>  <InChI>
InChI=1S/C24H31NO9/c1-13(2-3-14-4-7-16(26)8-5-14)25-11-10-15-6-9-17(27)18(12-15)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h4-9,12-13,19-22,24-30H,2-3,10-11H2,1H3,(H,31,32)/t13-,19?,20?,21?,22?,24?/m0/s1

>  <InChiKey>
AADDVTKTGVIIDT-CPXPWGIMSA-N

>  <SMILES>
O(C=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H31NO9

>  <Major_Isotope_Mass>
477.199882

>  <ALogP>
0.6209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05531

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.9999 0.0 0
M  V30 2 C 12.1243 1.4999 0.0 0
M  V30 3 O 12.1243 2.4999 0.0 0
M  V30 4 C 11.2583 0.9999 0.0 0
M  V30 5 O 10.3923 1.4999 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 9.5262 0.9999 0.0 0
M  V30 8 O 12.1243 -0.5 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 O 8.6602 1.4999 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 O 8.6602 -0.5 0.0 0
M  V30 15 C 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 6.9282 2.4999 0.0 0
M  V30 18 C 6.0621 0.9999 0.0 0
M  V30 19 C 6.9282 -0.5 0.0 0
M  V30 20 C 6.0621 0.0 0.0 0
M  V30 21 C 5.1961 -0.5 0.0 0
M  V30 22 C 4.3301 0.0 0.0 0
M  V30 23 N 3.4641 -0.5 0.0 0
M  V30 24 C 2.598 0.0 0.0 0 CFG=2
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 2.598 1.0 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 C -0.866 0.0 0.0 0
M  V30 30 C 0.0 -1.4999 0.0 0
M  V30 31 C -1.732 -0.4999 0.0 0
M  V30 32 C -0.866 -1.9999 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 24 23 CFG=3
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 19 20
M  V30 36 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRXI@@F`DBNIMK@hTfyYm^y}UgYWDTRr~AZjjj``Jjj@B``zP@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?WOWx@_m}W?E_|_`AW?M\}U?sWOU_|_m?WOU_|ohBWOQ]|]wswOU^|

>  <Molecule Name>
BTM05532

>  <Molecule Name 2>
BTM05532

>  <InChI>
InChI=1S/C24H31NO9/c1-13(2-3-14-4-7-16(26)8-5-14)25-11-10-15-6-9-18(17(27)12-15)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h4-9,12-13,19-22,24-30H,2-3,10-11H2,1H3,(H,31,32)/t13-,19?,20?,21?,22?,24?/m0/s1

>  <InChiKey>
FMWSGESSRFWCQL-CPXPWGIMSA-N

>  <SMILES>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1OC3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H31NO9

>  <Major_Isotope_Mass>
477.199882

>  <ALogP>
0.6209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05532

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.9903 0.9999 0.0 0
M  V30 2 C 12.1243 1.4999 0.0 0
M  V30 3 O 12.1243 2.4999 0.0 0
M  V30 4 C 11.2583 0.9999 0.0 0
M  V30 5 O 10.3923 1.4999 0.0 0
M  V30 6 C 11.2583 0.0 0.0 0
M  V30 7 C 9.5262 0.9999 0.0 0
M  V30 8 O 12.1243 -0.5 0.0 0
M  V30 9 C 10.3923 -0.5 0.0 0
M  V30 10 O 8.6602 1.4999 0.0 0
M  V30 11 C 9.5262 0.0 0.0 0
M  V30 12 O 10.3923 -1.5 0.0 0
M  V30 13 C 7.7942 0.9999 0.0 0
M  V30 14 O 8.6602 -0.5 0.0 0
M  V30 15 C 6.9282 1.4999 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 C 6.0621 0.9999 0.0 0
M  V30 18 C 6.9282 -0.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 5.1961 -0.5 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 23 N 2.598 0.0 0.0 0
M  V30 24 C 3.4641 -1.5 0.0 0
M  V30 25 C 1.732 -0.5 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 28 C -0.866 0.0 0.0 0
M  V30 29 C 0.0 -1.4999 0.0 0
M  V30 30 C -1.732 -0.4999 0.0 0
M  V30 31 C -0.866 -1.9999 0.0 0
M  V30 32 O -2.598 0.0 0.0 0
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 34 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 22 21
M  V30 22 1 22 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 29 1 28 30
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 2 30 33
M  V30 33 1 33 34
M  V30 34 1 9 11
M  V30 35 1 18 19
M  V30 36 1 31 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edRXI@@F`DBNIMKOh\bfbTTrVfRrRbrTRTHbdRSpKUUUT@EUU@DTDET@@ !BbKvH?G{_u{uHO_z?bOr~O}\}RCvHOU_|_m?wo_z@epKw@oz@upIW_]\BUww~`M\BUwwW@ox@UwwW@m\B?hAW_]\B

>  <Molecule Name>
BTM05533

>  <Molecule Name 2>
BTM05533

>  <InChI>
InChI=1S/C24H31NO9/c1-13(25-11-10-15-6-9-17(26)18(27)12-15)2-3-14-4-7-16(8-5-14)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h4-9,12-13,19-22,24-30H,2-3,10-11H2,1H3,(H,31,32)/t13-,19?,20?,21?,22?,24?/m0/s1

>  <InChiKey>
RXXLNERKIQPXJW-CPXPWGIMSA-N

>  <SMILES>
OC=1C=C(CCN[C@H](CCC2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C)C=CC1O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C24H31NO9

>  <Major_Isotope_Mass>
477.199882

>  <ALogP>
0.6209

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05533

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 12.9903 -2.25 0.0 0
M  V30 2 O 11.4903 -2.25 0.0 0
M  V30 3 O 14.4903 -2.25 0.0 0
M  V30 4 O 12.9903 -0.75 0.0 0
M  V30 5 O 12.9903 -3.75 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 C 11.6913 1.4999 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 O 12.9903 2.2499 0.0 0
M  V30 10 C 10.3923 2.2499 0.0 0
M  V30 11 C 9.0932 0.0 0.0 0
M  V30 12 C 9.0932 1.5 0.0 0
M  V30 13 C 7.7942 -0.75 0.0 0
M  V30 14 C 6.4951 0.0 0.0 0
M  V30 15 N 5.1961 -0.75 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0 CFG=2
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 C 3.8971 1.5 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C -1.299 0.0 0.0 0
M  V30 22 C 0.0 -2.2499 0.0 0
M  V30 23 C -2.598 -0.7499 0.0 0
M  V30 24 C -1.299 -2.9999 0.0 0
M  V30 25 C -2.598 -2.2499 0.0 0
M  V30 26 O -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 16 15 CFG=3
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 25 26
M  V30 26 1 11 12
M  V30 27 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fe{`r@GPQ``i`BLddNbbrrRbrbRrm]FmPPEUU@AACr@@ !B}MlsNr`BExHhw[x_J@HWORc]JMth`b`BJMth@bc]J@J~Grc]J@HhO_y`jDIH_Cx@JHH

>  <Molecule Name>
BTM05534

>  <Molecule Name 2>
BTM05534

>  <InChI>
InChI=1S/C18H23NO6S/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(12-15)25-26(22,23)24/h4-9,12-13,19-21H,2-3,10-11H2,1H3,(H,22,23,24)/t13-/m0/s1

>  <InChiKey>
MMOOOQPMFUWBGM-ZDUSSCGKSA-N

>  <SMILES>
O(C=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H23NO6S

>  <Major_Isotope_Mass>
381.124608

>  <ALogP>
2.0303

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05534

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -0.5 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 9.5262 0.0 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 O 8.6602 1.4999 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 6.0621 1.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=2
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 8 9
M  V30 24 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnca`@M@huJ[g]V]e_`buhHBjj`@``Y@@ !BJMtWO[x_J@HWORc]JMth@b`BJMth@bc]J@J~Grc]J@HhO_y`jDIH_Cx@JHH

>  <Molecule Name>
BTM05535

>  <Molecule Name 2>
BTM05535

>  <InChI>
InChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20-12-11-16-7-10-18(22)19(13-16)23-2/h5-10,13-14,20-22H,3-4,11-12H2,1-2H3/t14-/m0/s1

>  <InChiKey>
OZOWSEZQQABCMM-AWEZNQCLSA-N

>  <SMILES>
O(C=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25NO3

>  <Major_Isotope_Mass>
315.183444

>  <ALogP>
2.6741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05535

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0212

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 1.4999 0.0 0
M  V30 2 C 7.7942 0.9999 0.0 0
M  V30 3 C 8.6602 2.4999 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 C 7.7942 0.0 0.0 0
M  V30 6 O 6.9282 2.4999 0.0 0
M  V30 7 C 6.0621 0.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 N 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=2
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 1.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 C -0.866 -1.9999 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0
M  V30 23 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 8 9
M  V30 24 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fnca`@M@huJ[guV]e_`buhHBjj`@``Y@@ !BJ@HW`ox`JMtW`b`BJ@HhwR`BJMth@bc]J@J~Grc]J@HhO_y`jDIH_Cx@JHH

>  <Molecule Name>
BTM05536

>  <Molecule Name 2>
BTM05536

>  <InChI>
InChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20-12-11-16-7-10-19(23-2)18(22)13-16/h5-10,13-14,20-22H,3-4,11-12H2,1-2H3/t14-/m0/s1

>  <InChiKey>
KUPZXSQFMBBJDP-AWEZNQCLSA-N

>  <SMILES>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H25NO3

>  <Major_Isotope_Mass>
315.183444

>  <ALogP>
2.6741

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05536

>  <Aromatic OH-glucuronidation>
Catechol O-methylation

>  <Reaction>
BTMR0213

>  <Enzyme(s)>
EC 2.1.1.6

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_SMILE>
OC=1C=C(CCN[C@H](CCC2=CC=C(O)C=C2)C)C=CC1O

>  <Precursor_InChI>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

>  <Precursor_InChIKey>
JRWZLRBJNMZMFE-ZDUSSCGKSA-N

>  <Precursor_Major_Isotope_Mass>
301.1677

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.866 -3.0 0.0 0
M  V30 2 N -0.866 -2.0 0.0 0 CHG=1
M  V30 3 O -1.732 -1.5 0.0 0 CHG=-1
M  V30 4 C 0.0 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 0.866 -2.0 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 3.4641 -0.4999 0.0 0
M  V30 13 C 3.4641 1.5 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 O 4.3301 1.0 0.0 0
M  V30 17 O 3.4641 2.5 0.0 0
M  V30 18 O 0.866 0.9999 0.0 0
M  V30 19 C 1.732 2.4999 0.0 0
M  V30 20 O 2.598 -2.0 0.0 0
M  V30 21 C 4.3301 -1.9999 0.0 0
M  V30 22 C 2.598 3.0 0.0 0
M  V30 23 C 0.0 1.4999 0.0 0
M  V30 24 C 0.866 2.9999 0.0 0
M  V30 25 C 2.598 4.0 0.0 0
M  V30 26 O 0.0 2.4999 0.0 0
M  V30 27 C -0.866 0.9999 0.0 0
M  V30 28 C 0.866 3.9999 0.0 0
M  V30 29 C 1.732 4.4999 0.0 0
M  V30 30 C -0.866 2.9999 0.0 0
M  V30 31 O -0.866 0.0 0.0 0
M  V30 32 C -1.732 1.4999 0.0 0
M  V30 33 C -0.866 3.9999 0.0 0
M  V30 34 C -1.732 2.4999 0.0 0
M  V30 35 O -2.598 0.9999 0.0 0
M  V30 36 O 0.0 4.4999 0.0 0
M  V30 37 O -1.732 4.4999 0.0 0
M  V30 38 O -2.598 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 2 7 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 24 28
M  V30 28 2 25 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 30 33
M  V30 33 1 30 34
M  V30 34 1 32 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 8 9
M  V30 39 2 19 22
M  V30 40 1 28 29
M  V30 41 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYXC@DH@DO@hligd\RZXIP{HihdlhheEELdUDdhYeEpHeUl]}Bt@ETsTuAPUUM@P@@ !BupKWoWx@bOsW?Gx@_`CW@gx@b@KW@gx@bKwWo]\Bb@I~Ox`B_c?W@hb}bKvHoX`BBOq~wx`BbKvHo]]}|GvH?G{_oc}~@Hb}bKt

>  <Molecule Name>
BTM05537

>  <Molecule Name 2>
BTM05537

>  <InChI>
InChI=1S/C25H23NO12/c1-11(27)10-15(12-6-8-13(9-7-12)26(34)35)17-21(14-4-2-3-5-16(14)36-24(17)33)37-25-20(30)18(28)19(29)22(38-25)23(31)32/h2-9,15,18-20,22,25,28-30H,10H2,1H3,(H,31,32)

>  <InChiKey>
OSSBCBPRNMJPMO-UHFFFAOYSA-N

>  <SMILES>
C1=CC=C2C(=C1)OC(=O)C(C(CC(C)=O)C3=CC=C([N+]([O-])=O)C=C3)=C2OC4OC(C(O)C(O)C4O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H23NO12

>  <Major_Isotope_Mass>
529.122025

>  <ALogP>
1.8322

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05537

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VABCILAOYCMVPS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=CC=C2C(=C1)OC(=O)C(C(CC(C)=O)C3=CC=C([N+]([O-])=O)C=C3)=C2O

>  <Precursor_InChI>
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

>  <Precursor_InChIKey>
VABCILAOYCMVPS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
353.0899

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -8.8333 0.0 0
M  V30 2 C 8.6602 -7.8333 0.0 0
M  V30 3 O 9.5262 -7.3333 0.0 0
M  V30 4 C 7.7942 -7.3333 0.0 0
M  V30 5 O 7.7942 -6.3333 0.0 0
M  V30 6 C 6.9282 -7.8333 0.0 0
M  V30 7 C 6.9282 -5.8333 0.0 0
M  V30 8 O 6.9282 -8.8333 0.0 0
M  V30 9 C 6.0621 -7.3333 0.0 0
M  V30 10 O 6.9282 -4.8333 0.0 0
M  V30 11 C 6.0621 -6.3333 0.0 0
M  V30 12 O 5.1961 -7.8333 0.0 0
M  V30 13 C 6.0621 -4.3333 0.0 0
M  V30 14 O 5.1961 -5.8333 0.0 0
M  V30 15 C 6.0621 -3.3333 0.0 0
M  V30 16 C 5.1961 -4.8333 0.0 0
M  V30 17 C 5.1961 -2.8333 0.0 0
M  V30 18 C 4.3301 -4.3333 0.0 0
M  V30 19 C 4.3301 -3.3333 0.0 0
M  V30 20 C 5.1961 -1.8333 0.0 0 CFG=1
M  V30 21 C 3.4641 -2.8333 0.0 0
M  V30 22 C 4.3301 -1.3333 0.0 0 CFG=2
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.1961 -1.8333 0.0 0
M  V30 25 C 3.4641 -1.8333 0.0 0 CFG=2
M  V30 26 C 4.3301 -0.4248 0.0 0
M  V30 27 C 4.3301 0.0375 0.0 0
M  V30 28 N 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=1
M  V30 23 1 20 24
M  V30 24 1 25 21
M  V30 25 1 22 26 CFG=3
M  V30 26 1 23 27
M  V30 27 1 25 28 CFG=1
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 22 25
M  V30 36 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXN@@M`DBNIMKLbfbTTrVfRfTbRqRTDTbRjFVvZjjj`@jjjijJpreRFP@ !BfinxtYts~xzZFuvsnEF]l?nNfanZfytsgSO{cij[WSN]Lyj[fykEfpI?F|U~NIoEHDhefqnZHrN{ibLcnzZfnp

>  <Molecule Name>
BTM05538

>  <Molecule Name 2>
BTM05538

>  <InChI>
InChI=1S/C25H35NO7/c1-13(2)7-9-26-10-8-25(4)14(3)18(26)11-15-5-6-16(12-17(15)25)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h5-7,12,14,18-22,24,27-29H,8-11H2,1-4H3,(H,30,31)/t14-,18+,19?,20?,21?,22?,24?,25+/m0/s1

>  <InChiKey>
ULCOPPYWWFWQCJ-SGKYBIFMSA-N

>  <SMILES>
C1[C@H]2N(CC[C@@](C3=C1C=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)([C@H]2C)C)CC=C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H35NO7

>  <Major_Isotope_Mass>
461.241352

>  <ALogP>
1.7146

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05538

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOKSWYLNZZRQPF-GDIGMMSISA-N

>  <Precursor_SMILE>
C1[C@H]2N(CC[C@@](C3=C1C=CC(=C3)O)([C@H]2C)C)CC=C(C)C

>  <Precursor_InChI>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

>  <Precursor_InChIKey>
VOKSWYLNZZRQPF-GDIGMMSISA-N

>  <Precursor_Major_Isotope_Mass>
285.2092

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.6602 -8.8333 0.0 0
M  V30 2 C 8.6602 -7.8333 0.0 0
M  V30 3 O 9.5262 -7.3333 0.0 0
M  V30 4 C 7.7942 -7.3333 0.0 0
M  V30 5 O 7.7942 -6.3333 0.0 0
M  V30 6 C 6.9282 -7.8333 0.0 0
M  V30 7 C 6.9282 -5.8333 0.0 0
M  V30 8 O 6.9282 -8.8333 0.0 0
M  V30 9 C 6.0621 -7.3333 0.0 0
M  V30 10 O 6.9282 -4.8333 0.0 0
M  V30 11 C 6.0621 -6.3333 0.0 0
M  V30 12 O 5.1961 -7.8333 0.0 0
M  V30 13 C 6.0621 -4.3333 0.0 0
M  V30 14 O 5.1961 -5.8333 0.0 0
M  V30 15 C 6.0621 -3.3333 0.0 0
M  V30 16 C 5.1961 -4.8333 0.0 0
M  V30 17 C 5.1961 -2.8333 0.0 0
M  V30 18 C 4.3301 -4.3333 0.0 0
M  V30 19 C 4.3301 -3.3333 0.0 0
M  V30 20 C 5.1961 -1.8333 0.0 0 CFG=2
M  V30 21 C 3.4641 -2.8333 0.0 0
M  V30 22 C 4.3301 -1.3333 0.0 0 CFG=1
M  V30 23 C 5.1961 -0.4999 0.0 0
M  V30 24 C 6.1961 -1.8333 0.0 0
M  V30 25 C 3.4641 -1.8333 0.0 0 CFG=1
M  V30 26 C 4.3301 -0.4248 0.0 0
M  V30 27 C 4.3301 0.0375 0.0 0
M  V30 28 N 3.4641 -0.5 0.0 0
M  V30 29 C 2.598 0.0 0.0 0
M  V30 30 C 1.732 -0.5 0.0 0
M  V30 31 C 0.866 0.0 0.0 0
M  V30 32 C 0.866 1.0 0.0 0
M  V30 33 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 20 17
M  V30 20 1 19 21
M  V30 21 1 22 20
M  V30 22 1 20 23 CFG=3
M  V30 23 1 20 24
M  V30 24 1 25 21
M  V30 25 1 22 26 CFG=1
M  V30 26 1 23 27
M  V30 27 1 25 28 CFG=3
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 2 30 31
M  V30 31 1 31 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 18 19
M  V30 35 1 22 25
M  V30 36 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehRXN@@M`DBNIMKLbfbTTrVfRfTbRqRTDTbRjFVvZjjj`@jjjijJprUTF`@ !BfinxtYts~xzZFuvsnEF]l?nNfanZfytsgSO{cij[WSN]Lyj[fykEfpI?F|U~NIoEHDhefqnZHrN{ibLcnzZfnp

>  <Molecule Name>
BTM05539

>  <Molecule Name 2>
BTM05539

>  <InChI>
InChI=1S/C25H35NO7/c1-13(2)7-9-26-10-8-25(4)14(3)18(26)11-15-5-6-16(12-17(15)25)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h5-7,12,14,18-22,24,27-29H,8-11H2,1-4H3,(H,30,31)/t14-,18+,19?,20?,21?,22?,24?,25+/m1/s1

>  <InChiKey>
ULCOPPYWWFWQCJ-IXPYLWPISA-N

>  <SMILES>
C1[C@@H]2N(CC[C@](C3=C1C=CC(=C3)OC4OC(C(O)C(O)C4O)C(O)=O)([C@@H]2C)C)CC=C(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C25H35NO7

>  <Major_Isotope_Mass>
461.241352

>  <ALogP>
1.7146

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05539

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VOKSWYLNZZRQPF-CCKFTAQKSA-N

>  <Precursor_SMILE>
C1[C@@H]2N(CC[C@](C3=C1C=CC(=C3)O)([C@@H]2C)C)CC=C(C)C

>  <Precursor_InChI>
InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1

>  <Precursor_InChIKey>
VOKSWYLNZZRQPF-CCKFTAQKSA-N

>  <Precursor_Major_Isotope_Mass>
285.2092

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.4775 -0.2832 0.0 0
M  V30 3 O 4.4558 0.0661 0.0 0
M  V30 4 C 2.452 -0.1636 0.0 0 CFG=1
M  V30 5 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 6 C 1.7116 -0.6335 0.0 0 CFG=1
M  V30 7 C 2.3996 0.9495 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.1961 -1.4999 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 4.7479 -2.347 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -1.6874 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 25 C 5.1961 -3.4999 0.0 0
M  V30 26 C 6.9282 -3.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 28 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 29 C 3.3767 -0.593 0.0 0 CFG=2
M  V30 30 O 1.598 -2.9999 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 C 2.098 -3.866 0.0 0
M  V30 33 O 5.1961 -4.4999 0.0 0
M  V30 34 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 35 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 36 C -2.598 0.0 0.0 0
M  V30 37 O -0.866 -2.9999 0.0 0
M  V30 38 C -1.732 -2.4999 0.0 0
M  V30 39 O 4.322 -0.2317 0.0 0
M  V30 40 C 2.693 0.0906 0.0 0 CFG=2
M  V30 41 C 4.3301 -1.9999 0.0 0
M  V30 42 O -2.598 -1.9999 0.0 0
M  V30 43 C -1.732 -3.4999 0.0 0
M  V30 44 C 4.3301 1.0 0.0 0 CFG=1
M  V30 45 O 1.7667 -0.2728 0.0 0
M  V30 46 C 2.7411 1.0363 0.0 0 CFG=2
M  V30 47 C -3.4641 -1.4999 0.0 0
M  V30 48 C 3.4641 1.5 0.0 0
M  V30 49 C 5.1961 1.5 0.0 0
M  V30 50 N 1.732 1.5 0.0 0
M  V30 51 O -3.4641 -0.4999 0.0 0
M  V30 52 C -4.3301 -1.9999 0.0 0
M  V30 53 C 1.732 2.5 0.0 0
M  V30 54 C 0.866 1.0 0.0 0
M  V30 55 C -4.3301 0.0 0.0 0
M  V30 56 O -4.3301 -2.9999 0.0 0
M  V30 57 C -5.1961 -1.4999 0.0 0
M  V30 58 C -4.3301 1.0 0.0 0
M  V30 59 C -5.1961 -0.4999 0.0 0
M  V30 60 O -6.0621 -1.9999 0.0 0
M  V30 61 O -3.4641 1.5 0.0 0
M  V30 62 O -5.1961 1.5 0.0 0
M  V30 63 O -6.0621 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=1
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 13 19 CFG=3
M  V30 19 1 20 13
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 24 17
M  V30 24 1 20 25
M  V30 25 1 20 26 CFG=1
M  V30 26 1 27 21
M  V30 27 1 28 22
M  V30 28 1 29 23 CFG=1
M  V30 29 1 24 30 CFG=1
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 34 25
M  V30 34 1 35 27
M  V30 35 1 27 36 CFG=3
M  V30 36 1 28 37
M  V30 37 1 28 38 CFG=3
M  V30 38 1 29 39
M  V30 39 1 40 29
M  V30 40 1 34 41 CFG=1
M  V30 41 1 35 42 CFG=1
M  V30 42 1 37 43
M  V30 43 1 44 39
M  V30 44 1 40 45 CFG=3
M  V30 45 1 46 40
M  V30 46 1 42 47
M  V30 47 1 44 48
M  V30 48 1 44 49 CFG=1
M  V30 49 1 46 50 CFG=1
M  V30 50 1 47 51
M  V30 51 1 47 52
M  V30 52 1 50 53
M  V30 53 1 50 54
M  V30 54 1 51 55
M  V30 55 1 52 56
M  V30 56 1 52 57
M  V30 57 1 55 58
M  V30 58 1 55 59
M  V30 59 1 57 60
M  V30 60 2 58 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 28 35
M  V30 64 1 31 34
M  V30 65 1 46 48
M  V30 66 1 57 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 20 24 27 28 29 34 35 40 44 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@@HpAAHtIBcRxBILiQiMvwGks{HheEEMHdihXhXdeHihhhulimLhXeCLhmbIyBm^aryjjjjjjjjjjZjjjjjjjjfjiI`aBTIpbbFExPRYEtRq[D\TJHirVjVd@@ !B_c|HoS^}BGq~os]|BKu~@C^}BKv@JWz?rn@H_C]|_k|H_C^}BKtwoWx@M{tHoWz?BGpw_C]|_c|K~pa|MOlHoS^}_`@woSRxB{`HoS^}_c|w_IW`_k|w_Gz?M{twoPb}M{u~_}_|_c|w_M^}?`Bw?Wx?u?pw?@`}u{wWoP

>  <Molecule Name>
BTM05540

>  <Molecule Name 2>
BTM05540

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(50)20(4)27(45)18(2)16-41(8,54)35(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(53)59-25)60-26-17-42(9,56-13)36(23(7)58-26)63-40-31(49)29(47)30(48)33(61-40)37(51)52/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34-,35-,36+,39+,40?,41-,42-,43-/m1/s1

>  <InChiKey>
RIFUUTCOIYEIKP-SIRCTHQRSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)OC4OC(C(O)=O)C(C(C4O)O)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H75NO19

>  <Major_Isotope_Mass>
909.493329

>  <ALogP>
-4.1068

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05540

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.504 -0.2789 0.0 0
M  V30 3 O 4.456 0.0669 0.0 0
M  V30 4 C 2.4465 -0.1527 0.0 0 CFG=1
M  V30 5 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 6 C 1.6979 -0.6286 0.0 0 CFG=1
M  V30 7 C 2.3954 0.9105 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.1961 -1.4999 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 4.7479 -2.347 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -1.6874 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 25 C 5.1961 -3.4999 0.0 0
M  V30 26 C 6.9282 -3.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 28 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 29 C 3.3697 -0.5874 0.0 0 CFG=2
M  V30 30 O 1.732 -3.5 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 C 1.732 -2.5 0.0 0
M  V30 33 O 5.1961 -4.4999 0.0 0
M  V30 34 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 35 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 36 C -2.598 0.0 0.0 0
M  V30 37 O -0.866 -2.9999 0.0 0
M  V30 38 C -1.732 -2.4999 0.0 0
M  V30 39 O 4.3206 -0.2278 0.0 0
M  V30 40 C 2.6948 0.0911 0.0 0 CFG=2
M  V30 41 C 1.732 -4.5 0.0 0
M  V30 42 C 4.3301 -1.9999 0.0 0
M  V30 43 O -2.598 -1.9999 0.0 0
M  V30 44 C -1.732 -3.4999 0.0 0
M  V30 45 C 4.3301 1.0 0.0 0 CFG=1
M  V30 46 O 1.792 -0.274 0.0 0
M  V30 47 C 2.7254 1.0562 0.0 0 CFG=2
M  V30 48 O 2.598 -4.9999 0.0 0
M  V30 49 C 0.866 -5.0 0.0 0
M  V30 50 C 3.4641 1.5 0.0 0
M  V30 51 C 5.1961 1.5 0.0 0
M  V30 52 N 1.732 1.5 0.0 0
M  V30 53 C 2.598 -5.9999 0.0 0
M  V30 54 O 0.0 -4.5 0.0 0
M  V30 55 C 0.866 -6.0 0.0 0
M  V30 56 C 1.732 2.5 0.0 0
M  V30 57 C 0.866 1.0 0.0 0
M  V30 58 C 3.4641 -6.4999 0.0 0
M  V30 59 C 1.732 -6.5 0.0 0
M  V30 60 O 0.0 -6.5 0.0 0
M  V30 61 O 4.3301 -5.9999 0.0 0
M  V30 62 O 3.4641 -7.4999 0.0 0
M  V30 63 O 1.732 -7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=1
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 13 19 CFG=3
M  V30 19 1 20 13
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 24 17
M  V30 24 1 20 25
M  V30 25 1 20 26 CFG=1
M  V30 26 1 27 21
M  V30 27 1 28 22
M  V30 28 1 29 23 CFG=1
M  V30 29 1 24 30
M  V30 30 1 24 31
M  V30 31 1 24 32 CFG=3
M  V30 32 2 25 33
M  V30 33 1 34 25
M  V30 34 1 35 27
M  V30 35 1 27 36 CFG=3
M  V30 36 1 28 37
M  V30 37 1 28 38 CFG=3
M  V30 38 1 29 39
M  V30 39 1 40 29
M  V30 40 1 30 41
M  V30 41 1 34 42 CFG=1
M  V30 42 1 35 43 CFG=1
M  V30 43 1 37 44
M  V30 44 1 45 39
M  V30 45 1 40 46 CFG=3
M  V30 46 1 47 40
M  V30 47 1 41 48
M  V30 48 1 41 49
M  V30 49 1 45 50
M  V30 50 1 45 51 CFG=1
M  V30 51 1 47 52 CFG=1
M  V30 52 1 48 53
M  V30 53 1 49 54
M  V30 54 1 49 55
M  V30 55 1 52 56
M  V30 56 1 52 57
M  V30 57 1 53 58
M  V30 58 1 53 59
M  V30 59 1 55 60
M  V30 60 2 58 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 28 35
M  V30 64 1 31 34
M  V30 65 1 47 50
M  V30 66 1 55 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 20 24 27 28 29 34 35 40 45 47)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@@LpAAHtIBcRxBILeUkuVwGks{HheEEMHdihXhXdeHihhhjmeEKLeCELXmbIyB]QfryjjjjjjjjjjZjjjjjjjjfjiI`aBTIpbbFExPRYEtRq[D\TJHirQjNd@@ !BdPLrESti@aYQ@ptjLaWNO@NQLaW|jUDCnjK|Efu\TPO|EctiLaTCd^[|ORdrEYDC?AXULaTrjW}KH?pVnntrEStiyopCdZJzJ_p}JSHUGtjQ@qTr_mqQ@pHVTPL]~Wx|LaT}JSHU{[jbnavzdPO|Enwy_cq~wGzC{[kmn`

>  <Molecule Name>
BTM05541

>  <Molecule Name 2>
BTM05541

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(50)20(4)27(45)18(2)16-42(9,63-40-31(49)29(47)30(48)33(61-40)37(52)53)36(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(54)59-25)60-26-17-41(8,56-13)35(51)23(7)58-26/h18-26,28-36,39-40,46-51,55H,14-17H2,1-13H3,(H,52,53)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34-,35+,36-,39+,40?,41-,42-,43-/m1/s1

>  <InChiKey>
YZSLRPKSDBTPPP-NPZYAIFBSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(OC3OC(C(O)=O)C(C(C3O)O)O)C)C)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H75NO19

>  <Major_Isotope_Mass>
909.493329

>  <ALogP>
-4.1068

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05541

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.4775 -0.2832 0.0 0
M  V30 3 O 4.4555 0.0651 0.0 0
M  V30 4 C 2.452 -0.1636 0.0 0 CFG=1
M  V30 5 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 6 C 1.6919 -0.627 0.0 0 CFG=1
M  V30 7 C 2.3754 0.959 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.1961 -1.4999 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 4.7479 -2.347 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -1.6874 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 25 C 7.7942 -1.9999 0.0 0
M  V30 26 C 5.1961 -3.4999 0.0 0
M  V30 27 C 6.9282 -3.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 29 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 30 C 3.3767 -0.593 0.0 0 CFG=2
M  V30 31 O 1.598 -2.9999 0.0 0
M  V30 32 C 3.4641 -3.4999 0.0 0
M  V30 33 C 2.098 -3.866 0.0 0
M  V30 34 O 7.7942 -2.9999 0.0 0
M  V30 35 C 8.6602 -1.4999 0.0 0
M  V30 36 O 5.1961 -4.4999 0.0 0
M  V30 37 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 38 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 39 C -2.598 0.0 0.0 0
M  V30 40 O -0.866 -2.9999 0.0 0
M  V30 41 C -1.732 -2.4999 0.0 0
M  V30 42 O 4.3241 -0.2369 0.0 0
M  V30 43 C 2.6924 0.0918 0.0 0 CFG=2
M  V30 44 C 8.6602 -3.4999 0.0 0
M  V30 45 O 8.6602 -0.4999 0.0 0
M  V30 46 C 9.5262 -1.9999 0.0 0
M  V30 47 C 4.3301 -1.9999 0.0 0
M  V30 48 O -2.598 -1.9999 0.0 0
M  V30 49 C -1.732 -3.4999 0.0 0
M  V30 50 C 4.3301 1.0 0.0 0 CFG=1
M  V30 51 O 1.8023 -0.2773 0.0 0
M  V30 52 C 2.7326 1.0247 0.0 0 CFG=2
M  V30 53 C 8.6602 -4.4999 0.0 0
M  V30 54 C 9.5262 -2.9999 0.0 0
M  V30 55 O 10.3923 -1.4999 0.0 0
M  V30 56 C 3.4641 1.5 0.0 0
M  V30 57 C 5.1961 1.5 0.0 0
M  V30 58 N 1.732 1.5 0.0 0
M  V30 59 O 7.7942 -4.9999 0.0 0
M  V30 60 O 9.5262 -4.9999 0.0 0
M  V30 61 O 10.3923 -3.4999 0.0 0
M  V30 62 C 1.732 2.5 0.0 0
M  V30 63 C 0.866 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=1
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 13 19 CFG=3
M  V30 19 1 20 13
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 24 17
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 20 27 CFG=1
M  V30 27 1 28 21
M  V30 28 1 29 22
M  V30 29 1 30 23 CFG=1
M  V30 30 1 24 31 CFG=1
M  V30 31 1 24 32
M  V30 32 1 24 33
M  V30 33 1 25 34
M  V30 34 1 25 35
M  V30 35 2 26 36
M  V30 36 1 37 26
M  V30 37 1 38 28
M  V30 38 1 28 39 CFG=3
M  V30 39 1 29 40
M  V30 40 1 29 41 CFG=3
M  V30 41 1 30 42
M  V30 42 1 43 30
M  V30 43 1 34 44
M  V30 44 1 35 45
M  V30 45 1 35 46
M  V30 46 1 37 47 CFG=1
M  V30 47 1 38 48 CFG=1
M  V30 48 1 40 49
M  V30 49 1 50 42
M  V30 50 1 43 51 CFG=3
M  V30 51 1 52 43
M  V30 52 1 44 53
M  V30 53 1 44 54
M  V30 54 1 46 55
M  V30 55 1 50 56
M  V30 56 1 50 57 CFG=1
M  V30 57 1 52 58 CFG=1
M  V30 58 2 53 59
M  V30 59 1 53 60
M  V30 60 1 54 61
M  V30 61 1 58 62
M  V30 62 1 58 63
M  V30 63 1 29 38
M  V30 64 1 32 37
M  V30 65 1 46 54
M  V30 66 1 52 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 20 24 28 29 30 37 38 43 50 52)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@@IpAAHtIBcQyBq\iQktf[Kmq{HheEEMHdihXieDdiEEMEEJielhikLhkCeKxRmUlwYjjjjjjjjjjjZjjjjjjijjiI`aBTIpbbFExPRYEtVqGE\QJThjTZYd@@ !B^fuy[Sq~@wyz[Wib^VuyXcq~^VtMEWimCRhC_gib^ftC_g}~^Vt|_gebOGyy[YVS^ftC_gib^fIz[XHi@wzQ?[km?Wyy[Sq~^VH|_mtVskqy[Sq~^VwyXogm^fuzXiF|^fuzXgimnfw}_`M~OGyy[Sq~OGyy[Wem^fuzX`

>  <Molecule Name>
BTM05542

>  <Molecule Name 2>
BTM05542

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)36(63-40-31(49)29(47)30(48)33(61-40)37(51)52)20(4)27(45)18(2)16-41(8,54)35(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(53)59-25)60-26-17-42(9,56-13)34(50)23(7)58-26/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34+,35-,36-,39+,40?,41-,42-,43-/m1/s1

>  <InChiKey>
DJXBEIKZUXIDOT-TUNMQHMSSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)OC3OC(C(O)=O)C(C(C3O)O)O)C)=O)C)(O)C)C)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H75NO19

>  <Major_Isotope_Mass>
909.493329

>  <ALogP>
-4.1068

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05542

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.4775 -0.2832 0.0 0
M  V30 3 O 4.4567 0.0694 0.0 0
M  V30 4 C 2.3638 -0.0591 0.0 0 CFG=1
M  V30 5 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 6 C 1.6372 -0.3934 0.0 0 CFG=1
M  V30 7 C 2.442 0.9751 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.4549 -1.9642 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 5.1961 -2.4999 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 C 4.4316 -2.893 0.0 0
M  V30 20 O 6.9282 -1.4999 0.0 0
M  V30 21 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 22 O 0.0 -1.4999 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 O 3.4641 -1.6874 0.0 0
M  V30 25 C 2.465 -3.1305 0.0 0 CFG=2
M  V30 26 O 4.994 -3.6162 0.0 0
M  V30 27 C 3.3377 -3.5718 0.0 0
M  V30 28 C 5.3118 -3.4335 0.0 0
M  V30 29 C 6.9282 -3.4999 0.0 0
M  V30 30 C -0.866 -2.0 0.0 0 CFG=2
M  V30 31 C -1.732 -0.5 0.0 0 CFG=2
M  V30 32 C 3.3767 -0.593 0.0 0 CFG=2
M  V30 33 O 1.598 -2.9999 0.0 0
M  V30 34 C 3.6426 -3.6002 0.0 0
M  V30 35 C 2.098 -3.866 0.0 0
M  V30 36 C 5.0762 -4.5645 0.0 0
M  V30 37 O 2.5401 -2.7591 0.0 0
M  V30 38 C 3.4641 -4.4999 0.0 0
M  V30 39 O 5.3966 -4.392 0.0 0
M  V30 40 C 4.2467 -3.1666 0.0 0 CFG=1
M  V30 41 C -1.732 -1.5 0.0 0 CFG=1
M  V30 42 C -0.866 -3.0 0.0 0
M  V30 43 O -2.598 0.0 0.0 0
M  V30 44 C -2.598 -1.0 0.0 0
M  V30 45 O 4.3166 -0.2158 0.0 0
M  V30 46 C 2.6978 0.0718 0.0 0 CFG=2
M  V30 47 C 6.0621 -5.0 0.0 0
M  V30 48 C 4.3301 -4.9999 0.0 0
M  V30 49 O 2.598 -4.9999 0.0 0
M  V30 50 C 4.0991 -2.0662 0.0 0
M  V30 51 O -2.598 -2.0 0.0 0
M  V30 52 C -3.4641 -0.5 0.0 0
M  V30 53 C 4.3301 1.0 0.0 0 CFG=1
M  V30 54 O 1.7792 -0.7455 0.0 0
M  V30 55 C 2.7669 1.0268 0.0 0 CFG=2
M  V30 56 O 6.9282 -4.5 0.0 0
M  V30 57 O 6.0621 -5.9999 0.0 0
M  V30 58 O 4.3301 -5.9999 0.0 0
M  V30 59 C 3.4641 1.5 0.0 0
M  V30 60 C 5.1961 1.4999 0.0 0
M  V30 61 N 1.732 1.5 0.0 0
M  V30 62 C 1.732 2.5 0.0 0
M  V30 63 C 0.866 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 13 8
M  V30 13 1 8 14 CFG=1
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=3
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 12 19
M  V30 19 1 13 20 CFG=3
M  V30 20 1 21 13
M  V30 21 1 16 22
M  V30 22 1 16 23
M  V30 23 1 17 24 CFG=1
M  V30 24 1 25 17
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 1 21 28
M  V30 28 1 21 29 CFG=1
M  V30 29 1 30 22
M  V30 30 1 31 23
M  V30 31 1 32 24 CFG=1
M  V30 32 1 25 33 CFG=1
M  V30 33 1 25 34
M  V30 34 1 25 35
M  V30 35 1 26 36
M  V30 36 1 27 37
M  V30 37 1 27 38
M  V30 38 2 28 39
M  V30 39 1 40 28
M  V30 40 1 41 30
M  V30 41 1 30 42 CFG=1
M  V30 42 1 31 43
M  V30 43 1 31 44 CFG=1
M  V30 44 1 32 45
M  V30 45 1 46 32
M  V30 46 1 36 47
M  V30 47 1 36 48
M  V30 48 1 38 49
M  V30 49 1 40 50 CFG=1
M  V30 50 1 41 51 CFG=3
M  V30 51 1 43 52
M  V30 52 1 53 45
M  V30 53 1 46 54 CFG=3
M  V30 54 1 55 46
M  V30 55 2 47 56
M  V30 56 1 47 57
M  V30 57 1 48 58
M  V30 58 1 53 59
M  V30 59 1 53 60 CFG=1
M  V30 60 1 55 61 CFG=1
M  V30 61 1 61 62
M  V30 62 1 61 63
M  V30 63 1 31 41
M  V30 64 1 34 40
M  V30 65 1 38 48
M  V30 66 1 55 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 21 25 30 31 32 40 41 46 53 55)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@@CpAAHtYJgRXBILeQhLfk]at{HheEEMHdheCEMMDdiDhihhiYlmeEDyoG`jEri^fryjjjjjjjjjjjjZjjjjijjjiI`aBTIpbbFExPREDLUqOE|WJBiZQZMd@@ !BmGbUDD@iWqZt^LhoeQCs^t@ieQCs^KQxuwu_ElhomGa_Ee|iPBfUDD@i|wm@JYTPUV}s~KQxWqYJKthomGa@Ee|V_`A_j\k`OzfUDD@i|wm@JU|i_c~UDD@ieZ}s~OMxmGcJKyTomGaJK{QxmGm_jU~iPBeUDD@imGcJKp

>  <Molecule Name>
BTM05543

>  <Molecule Name 2>
BTM05543

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,63-40-31(49)29(47)30(48)33(61-40)37(52)53)34(50)20(4)27(45)18(2)16-41(8,55)36(62-39-28(46)24(44(11)12)15-19(3)57-39)21(5)32(22(6)38(54)59-25)60-26-17-42(9,56-13)35(51)23(7)58-26/h18-26,28-36,39-40,46-51,55H,14-17H2,1-13H3,(H,52,53)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34-,35+,36-,39+,40?,41-,42-,43-/m1/s1

>  <InChiKey>
DZBNWQKXZMFVQZ-NPZYAIFBSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](OC3OC(C(O)=O)C(C(C3O)O)O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H75NO19

>  <Major_Isotope_Mass>
909.493329

>  <ALogP>
-4.1068

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05543

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.3979 -0.265 0.0 0
M  V30 3 O 4.5186 0.1338 0.0 0
M  V30 4 C 2.4517 0.0978 0.0 0 CFG=1
M  V30 5 C 5.3359 -0.5626 0.0 0 CFG=1
M  V30 6 C 1.732 -0.5 0.0 0 CFG=1
M  V30 7 C 2.444 0.9008 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.1341 -0.2199 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.1961 -1.4999 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 4.7479 -2.347 0.0 0
M  V30 15 C 6.868 -0.7426 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -1.6874 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 25 C 5.1961 -3.4999 0.0 0
M  V30 26 C 6.9282 -3.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 28 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 29 C 3.5617 -0.5776 0.0 0 CFG=2
M  V30 30 O 1.598 -2.9999 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 C 2.098 -3.866 0.0 0
M  V30 33 O 5.1961 -4.4999 0.0 0
M  V30 34 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 35 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 36 C -2.598 0.0 0.0 0
M  V30 37 O -0.866 -2.9999 0.0 0
M  V30 38 C -1.732 -2.4999 0.0 0
M  V30 39 O 2.6401 -0.1097 0.0 0
M  V30 40 C 4.3119 -0.1418 0.0 0 CFG=2
M  V30 41 C 4.3301 -1.9999 0.0 0
M  V30 42 O -2.598 -1.9999 0.0 0
M  V30 43 C -1.732 -3.4999 0.0 0
M  V30 44 C 2.7312 1.0857 0.0 0 CFG=1
M  V30 45 O 5.0298 -0.5729 0.0 0
M  V30 46 C 4.3301 1.0 0.0 0 CFG=2
M  V30 47 C 3.4641 1.5 0.0 0
M  V30 48 C 1.732 1.4999 0.0 0
M  V30 49 C 6.0204 0.1276 0.0 0
M  V30 50 N 5.2984 1.7 0.0 0
M  V30 51 O 7.0057 -0.391 0.0 0
M  V30 52 C 5.9149 0.8252 0.0 0
M  V30 53 C 5.1961 2.5 0.0 0
M  V30 54 C 6.2551 0.8936 0.0 0
M  V30 55 C 7.7942 0.0 0.0 0
M  V30 56 O 4.989 1.549 0.0 0
M  V30 57 C 6.9282 1.5 0.0 0
M  V30 58 C 8.6602 -0.4999 0.0 0
M  V30 59 C 7.7942 1.0 0.0 0
M  V30 60 O 6.9282 2.5 0.0 0
M  V30 61 O 8.6602 -1.4999 0.0 0
M  V30 62 O 9.5262 0.0 0.0 0
M  V30 63 O 8.6602 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=1
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 13 19 CFG=3
M  V30 19 1 20 13
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 24 17
M  V30 24 1 20 25
M  V30 25 1 20 26 CFG=1
M  V30 26 1 27 21
M  V30 27 1 28 22
M  V30 28 1 29 23 CFG=3
M  V30 29 1 24 30 CFG=1
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 34 25
M  V30 34 1 35 27
M  V30 35 1 27 36 CFG=3
M  V30 36 1 28 37
M  V30 37 1 28 38 CFG=3
M  V30 38 1 29 39
M  V30 39 1 40 29
M  V30 40 1 34 41 CFG=1
M  V30 41 1 35 42 CFG=1
M  V30 42 1 37 43
M  V30 43 1 44 39
M  V30 44 1 40 45 CFG=1
M  V30 45 1 46 40
M  V30 46 1 44 47
M  V30 47 1 44 48 CFG=3
M  V30 48 1 45 49
M  V30 49 1 46 50 CFG=3
M  V30 50 1 49 51
M  V30 51 1 49 52
M  V30 52 1 50 53
M  V30 53 1 50 54
M  V30 54 1 51 55
M  V30 55 1 52 56
M  V30 56 1 52 57
M  V30 57 1 55 58
M  V30 58 1 55 59
M  V30 59 1 57 60
M  V30 60 2 58 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 28 35
M  V30 64 1 31 34
M  V30 65 1 46 47
M  V30 66 1 57 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 20 24 27 28 29 34 35 40 44 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@@HpAAHtIBcRxBILiQiMvwGks{HheEEMHdihXhXdeHihhhuliXdXheCLhmbIyBmNaryjjjjjjjjjjZjjjjjjjjfjiI`aBTIpbbFExPRYEtRq[D\TJHirVjVd@@ !B_fQSbdrJT}U~YDsUTxi~ZtrJTxjk]gydnXmSuTsU_fQSuTrJTxjLbgykSHiSbgydT}ULuTsU_fRbwEOU{]qSbdrJ_fmLbnvChdMSbdrJ_fQLu_jK_fQLuWydSHiSb`AlSHi~iDqU_fQLuTrJ_fnLBgydSEVLU]MJSHiLb`

>  <Molecule Name>
BTM05544

>  <Molecule Name 2>
BTM05544

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,55)34(49)20(4)27(45)18(2)16-41(8,54)36(21(5)31(22(6)38(53)59-25)60-26-17-42(9,56-13)35(50)23(7)58-26)63-40-32(24(44(11)12)15-19(3)57-40)61-39-30(48)28(46)29(47)33(62-39)37(51)52/h18-26,28-36,39-40,46-50,54-55H,14-17H2,1-13H3,(H,51,52)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28?,29?,30?,31+,32-,33?,34-,35+,36-,39?,40+,41-,42-,43-/m1/s1

>  <InChiKey>
MMJIWSYNKRXXNY-RPZRKNFBSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC3OC(C(O)=O)C(C(C3O)O)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H75NO19

>  <Major_Isotope_Mass>
909.493329

>  <ALogP>
-4.1068

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05544

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 66 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -1.3749 0.0 0
M  V30 2 C 3.4775 -0.2832 0.0 0
M  V30 3 O 4.4555 0.0651 0.0 0
M  V30 4 C 2.452 -0.1636 0.0 0 CFG=1
M  V30 5 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 6 C 1.6919 -0.627 0.0 0 CFG=1
M  V30 7 C 2.3754 0.959 0.0 0
M  V30 8 C 5.1961 -1.4999 0.0 0 CFG=1
M  V30 9 C 6.0621 0.0 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0 CFG=1
M  V30 12 O 4.1961 -1.4999 0.0 0
M  V30 13 C 6.0621 -1.9999 0.0 0 CFG=2
M  V30 14 C 4.7479 -2.347 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 2.598 -1.9999 0.0 0 CFG=1
M  V30 18 C 0.866 -2.0 0.0 0
M  V30 19 O 6.9282 -1.4999 0.0 0
M  V30 20 C 6.0621 -2.9999 0.0 0 CFG=2
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 O 3.4641 -1.6874 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0 CFG=2
M  V30 25 C 5.1961 -3.4999 0.0 0
M  V30 26 C 6.9282 -3.4999 0.0 0
M  V30 27 C -1.732 -0.4999 0.0 0 CFG=2
M  V30 28 C -0.866 -1.9999 0.0 0 CFG=2
M  V30 29 C 3.3767 -0.593 0.0 0 CFG=2
M  V30 30 O 1.598 -2.9999 0.0 0
M  V30 31 C 3.4641 -3.4999 0.0 0
M  V30 32 C 2.098 -3.866 0.0 0
M  V30 33 O 5.1961 -4.4999 0.0 0
M  V30 34 C 4.3301 -2.9999 0.0 0 CFG=1
M  V30 35 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 36 C -2.598 0.0 0.0 0
M  V30 37 O -0.866 -2.9999 0.0 0
M  V30 38 C -1.732 -2.4999 0.0 0
M  V30 39 O 4.3241 -0.2369 0.0 0
M  V30 40 C 2.6924 0.0918 0.0 0 CFG=2
M  V30 41 C 4.3301 -1.9999 0.0 0
M  V30 42 O -2.598 -1.9999 0.0 0
M  V30 43 C -1.732 -3.4999 0.0 0
M  V30 44 C 4.3301 1.0 0.0 0 CFG=1
M  V30 45 O 1.8023 -0.2773 0.0 0
M  V30 46 C 2.7326 1.0247 0.0 0 CFG=2
M  V30 47 C 3.4641 1.5 0.0 0
M  V30 48 C 5.1961 1.5 0.0 0
M  V30 49 N 1.732 1.5 0.0 0 CHG=1
M  V30 50 C 1.732 2.5 0.0 0
M  V30 51 C 1.232 0.6339 0.0 0
M  V30 52 C 0.732 1.5 0.0 0
M  V30 53 O 0.866 3.0 0.0 0
M  V30 54 C 2.598 3.0 0.0 0
M  V30 55 C 0.866 4.0 0.0 0
M  V30 56 O 3.4641 2.4999 0.0 0
M  V30 57 C 2.598 4.0 0.0 0
M  V30 58 C 0.0 4.5 0.0 0
M  V30 59 C 1.732 4.5 0.0 0
M  V30 60 O 3.4641 4.5 0.0 0
M  V30 61 O -0.866 4.0 0.0 0
M  V30 62 O 0.0 5.4999 0.0 0
M  V30 63 O 1.732 5.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 5 3
M  V30 5 1 6 4
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 5
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12 CFG=3
M  V30 12 1 13 8
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 16 10 CFG=1
M  V30 16 1 17 11
M  V30 17 1 11 18 CFG=1
M  V30 18 1 13 19 CFG=3
M  V30 19 1 20 13
M  V30 20 1 16 21
M  V30 21 1 16 22
M  V30 22 1 17 23 CFG=1
M  V30 23 1 24 17
M  V30 24 1 20 25
M  V30 25 1 20 26 CFG=1
M  V30 26 1 27 21
M  V30 27 1 28 22
M  V30 28 1 29 23 CFG=1
M  V30 29 1 24 30 CFG=1
M  V30 30 1 24 31
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 1 34 25
M  V30 34 1 35 27
M  V30 35 1 27 36 CFG=3
M  V30 36 1 28 37
M  V30 37 1 28 38 CFG=3
M  V30 38 1 29 39
M  V30 39 1 40 29
M  V30 40 1 34 41 CFG=1
M  V30 41 1 35 42 CFG=1
M  V30 42 1 37 43
M  V30 43 1 44 39
M  V30 44 1 40 45 CFG=3
M  V30 45 1 46 40
M  V30 46 1 44 47
M  V30 47 1 44 48 CFG=1
M  V30 48 1 46 49 CFG=1
M  V30 49 1 49 50
M  V30 50 1 49 51
M  V30 51 1 49 52
M  V30 52 1 50 53
M  V30 53 1 50 54
M  V30 54 1 53 55
M  V30 55 1 54 56
M  V30 56 1 54 57
M  V30 57 1 55 58
M  V30 58 1 55 59
M  V30 59 1 57 60
M  V30 60 2 58 61
M  V30 61 1 58 62
M  V30 62 1 59 63
M  V30 63 1 28 35
M  V30 64 1 31 34
M  V30 65 1 46 47
M  V30 66 1 57 59
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 4 5 6 8 11 13 16 17 20 24 27 28 29 34 35 40 44 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gorFAd@P@pAAHtIBcRxBILiQhmvwGksxMNQQJJJZQISPqPqIJQSQQQkYRsFQPjJYQ[DSrEZ]CesUUUUUUUUUTuUUUUUUUUMURSABDhSaEDLKp`drKhebvHxhTQSdmTmH@@ !BbKu~Ox`Bu{vHoWx@_c?W@h`B_c~UKxb}Wq[WoWx@bKwWoX`B_c~H?M\Bb@I~Oxb}u{u~@Gx@bKu@Em^}rb}~Ox`Bu?rH?E|ieQA~Ox`BbKu~@OMxbGu~@Ha}b@I~Oxc|mGbHo_MxeQA@J[Qxrb~t^ITPPBe@JU|VmGbt^@

>  <Molecule Name>
BTM05545

>  <Molecule Name 2>
BTM05545

>  <InChI>
InChI=1S/C43H75NO19/c1-14-25-43(10,56)34(50)20(4)27(45)18(2)16-41(8,55)36(21(5)32(22(6)39(54)60-25)61-26-17-42(9,57-13)35(51)23(7)59-26)63-40-28(46)24(15-19(3)58-40)44(11,12)37-31(49)29(47)30(48)33(62-37)38(52)53/h18-26,28-37,40,46-51,55-56H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29?,30?,31?,32+,33?,34-,35+,36-,37?,40+,41-,42-,43-/m1/s1

>  <InChiKey>
VRRKNVITJVFNJI-NRBLRZLUSA-O

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C43H76NO19

>  <Major_Isotope_Mass>
910.501154

>  <ALogP>
-5.8701

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05545

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.232 -1.366 0.0 0
M  V30 3 O 2.232 0.366 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 O 2.598 -0.9999 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0 CFG=2
M  V30 7 C -0.866 0.0 0.0 0 CFG=2
M  V30 8 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 9 O -0.866 1.0 0.0 0
M  V30 10 C -1.732 -0.4999 0.0 0
M  V30 11 C 0.0 0.5 0.0 0
M  V30 12 O -0.866 -1.9999 0.0 0
M  V30 13 C 0.866 -2.0 0.0 0
M  V30 14 C -1.732 1.5 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0 CFG=2
M  V30 18 C -3.4641 -3.4999 0.0 0 CFG=2
M  V30 19 C -1.732 -3.4999 0.0 0 CFG=1
M  V30 20 C -4.3301 -3.0 0.0 0
M  V30 21 C -3.4641 -4.4999 0.0 0
M  V30 22 C -1.732 -4.4999 0.0 0 CFG=1
M  V30 23 C -0.866 -2.9999 0.0 0
M  V30 24 O -4.3301 -2.0 0.0 0
M  V30 25 O -5.1961 -3.5 0.0 0
M  V30 26 O -2.4731 -4.9681 0.0 0
M  V30 27 C -0.866 -4.9999 0.0 0 CFG=2
M  V30 28 C -5.1961 -4.5 0.0 0 CFG=1
M  V30 29 C -2.4959 -5.9279 0.0 0 CFG=2
M  V30 30 O 0.1339 -5.0 0.0 0
M  V30 31 C -0.866 -5.9999 0.0 0
M  V30 32 C -0.366 -4.1339 0.0 0
M  V30 33 C -4.3301 -5.0 0.0 0 CFG=1
M  V30 34 C -6.0621 -5.0 0.0 0
M  V30 35 O -1.9346 -6.6172 0.0 0
M  V30 36 C -3.4935 -6.3733 0.0 0 CFG=2
M  V30 37 C -1.6169 -6.4334 0.0 0 CFG=2
M  V30 38 O -3.3301 -5.0 0.0 0
M  V30 39 C -4.4321 -6.1843 0.0 0 CFG=2
M  V30 40 C -3.8818 -4.1529 0.0 0
M  V30 41 C -6.9282 -4.5 0.0 0
M  V30 42 C -1.8578 -7.5534 0.0 0 CFG=1
M  V30 43 O -4.458 -5.8394 0.0 0
M  V30 44 C -3.6604 -7.486 0.0 0 CFG=2
M  V30 45 C -2.8261 -6.0826 0.0 0
M  V30 46 C -1.5235 -7.4113 0.0 0
M  V30 47 O -5.1961 -6.5 0.0 0
M  V30 48 C -3.2967 -6.6439 0.0 0 CFG=2
M  V30 49 C -2.598 -7.9999 0.0 0
M  V30 50 C -0.866 -8.0 0.0 0
M  V30 51 N -4.3301 -7.9999 0.0 0
M  V30 52 O -2.8328 -5.0598 0.0 0
M  V30 53 C -3.3701 -7.6772 0.0 0
M  V30 54 C -4.3301 -9.0 0.0 0
M  V30 55 C -5.1961 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11 CFG=3
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=3
M  V30 13 1 9 14
M  V30 14 1 15 10
M  V30 15 1 15 16 CFG=1
M  V30 16 1 17 16 CFG=1
M  V30 17 1 18 17
M  V30 18 1 19 17
M  V30 19 1 18 20
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 19
M  V30 22 1 19 23 CFG=3
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 22 26 CFG=3
M  V30 26 1 27 22
M  V30 27 1 28 25
M  V30 28 1 29 26 CFG=3
M  V30 29 1 27 30 CFG=3
M  V30 30 1 27 31
M  V30 31 1 27 32
M  V30 32 1 33 28
M  V30 33 1 28 34 CFG=1
M  V30 34 1 29 35
M  V30 35 1 36 29
M  V30 36 1 37 31
M  V30 37 1 33 38 CFG=1
M  V30 38 1 39 33
M  V30 39 1 33 40
M  V30 40 1 34 41
M  V30 41 1 42 35
M  V30 42 1 36 43 CFG=1
M  V30 43 1 44 36
M  V30 44 1 37 45
M  V30 45 1 37 46 CFG=1
M  V30 46 1 39 47 CFG=1
M  V30 47 1 48 39
M  V30 48 1 42 49
M  V30 49 1 42 50 CFG=3
M  V30 50 1 44 51 CFG=3
M  V30 51 2 45 52
M  V30 52 1 48 53 CFG=3
M  V30 53 1 51 54
M  V30 54 1 51 55
M  V30 55 1 12 15
M  V30 56 1 44 49
M  V30 57 1 45 48
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 6 7 8 15 17 18 19 22 27 28 29 33 36 37 39 42 44 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enyx@h@DxDLBAMONaikdZUW\p@cIIChiEDfeEEEMBeHhimHdhihYdSMGMPs_UjjjjjjijjjjjjjjjZjdjDpnHy@eDdiUEemCdCLTRfUKMUz`@ !BeR}_Egx@bKwW?Gx@u{wJDM_|PBgW?Gx?PA[Wo]\B_`BH?M\B_`BHo]]}_`BH@m\B_c?W@gx@u{vUKwx@Wq[W@h`BupI~O}\B|wcW_[Qx_`CWoXb}u{u~@M^}_c?W@gx?upI~O}\B_`CWoXb}

>  <Molecule Name>
BTM05546

>  <Molecule Name 2>
BTM05546

>  <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-35(8,43)31(53-34-28(40)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(42)51-25)52-26-17-36(9,48-13)32(23(7)50-26)54-55(45,46)47/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31-,32+,34+,35-,36-,37-/m1/s1

>  <InChiKey>
SVLDBQLBLRFCFQ-LFWRGINDSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)OS(O)(=O)=O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H67NO16S

>  <Major_Isotope_Mass>
813.418056

>  <ALogP>
-2.5109

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05546

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.1745 1.5134 0.0 0
M  V30 2 O 7.7118 1.4256 0.0 0
M  V30 3 O 10.6879 1.5134 0.0 0
M  V30 4 O 9.1745 0.0 0.0 0
M  V30 5 O 9.1745 3.0268 0.0 0
M  V30 6 C 7.8638 -0.5675 0.0 0 CFG=1
M  V30 7 C 6.5532 0.0 0.0 0 CFG=2
M  V30 8 C 7.8638 -1.8917 0.0 0 CFG=2
M  V30 9 O 5.0905 0.0878 0.0 0
M  V30 10 C 6.5532 1.5134 0.0 0 CFG=2
M  V30 11 C 5.7965 -1.3106 0.0 0
M  V30 12 C 6.5768 -2.712 0.0 0
M  V30 13 C 9.1126 -2.6883 0.0 0
M  V30 14 O 5.2425 2.2701 0.0 0
M  V30 15 C 7.8638 2.2701 0.0 0
M  V30 16 O 5.5809 -2.1009 0.0 0
M  V30 17 C 6.7738 -4.4305 0.0 0 CFG=1
M  V30 18 C 3.9319 1.5134 0.0 0
M  V30 19 C 7.8638 3.7835 0.0 0
M  V30 20 C 5.2425 -5.2969 0.0 0
M  V30 21 C 7.9716 -5.0501 0.0 0
M  V30 22 O 2.6212 2.2701 0.0 0
M  V30 23 C 3.9319 0.0 0.0 0 CFG=1
M  V30 24 C 3.9319 -4.5402 0.0 0 CFG=1
M  V30 25 C 2.6212 -0.7567 0.0 0 CFG=1
M  V30 26 C 5.2425 -0.7567 0.0 0
M  V30 27 O 2.4185 -4.5401 0.0 0
M  V30 28 C 3.9319 -3.0268 0.0 0 CFG=1
M  V30 29 C 3.1752 -5.8508 0.0 0
M  V30 30 O 1.3106 0.0 0.0 0
M  V30 31 C 2.6212 -2.2701 0.0 0 CFG=1
M  V30 32 O 5.0733 -2.3547 0.0 0
M  V30 33 C 0.0 -0.7567 0.0 0 CFG=2
M  V30 34 C 1.3106 -3.0268 0.0 0
M  V30 35 C 6.4267 -3.1866 0.0 0 CFG=2
M  V30 36 O -1.3106 0.0 0.0 0
M  V30 37 C 0.0 -2.2701 0.0 0
M  V30 38 O 6.3139 -4.4938 0.0 0
M  V30 39 C 7.8638 -2.4561 0.0 0 CFG=2
M  V30 40 C -2.6212 -0.7567 0.0 0 CFG=2
M  V30 41 C -1.3106 -3.0268 0.0 0 CFG=2
M  V30 42 C 7.7663 -5.5202 0.0 0 CFG=1
M  V30 43 O 7.8638 -1.135 0.0 0
M  V30 44 C 9.2115 -3.2297 0.0 0 CFG=2
M  V30 45 C -2.6212 -2.2701 0.0 0 CFG=1
M  V30 46 C -3.9319 0.0 0.0 0
M  V30 47 O -1.3106 -4.5402 0.0 0
M  V30 48 C -2.6212 -3.7835 0.0 0
M  V30 49 C 9.1745 -4.5402 0.0 0
M  V30 50 C 7.8638 -6.8103 0.0 0
M  V30 51 N 10.4851 -2.2701 0.0 0
M  V30 52 O -3.9319 -3.0268 0.0 0
M  V30 53 C -2.6212 -5.2969 0.0 0
M  V30 54 C 11.7958 -3.0268 0.0 0
M  V30 55 C 10.4851 -0.7567 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 10 14
M  V30 14 1 10 15 CFG=3
M  V30 15 2 12 16
M  V30 16 1 17 12
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 17 21 CFG=3
M  V30 21 2 18 22
M  V30 22 1 23 18
M  V30 23 1 24 20
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 24 27 CFG=1
M  V30 27 1 28 24
M  V30 28 1 24 29
M  V30 29 1 25 30 CFG=3
M  V30 30 1 31 25
M  V30 31 1 28 32 CFG=1
M  V30 32 1 33 30 CFG=1
M  V30 33 1 31 34 CFG=1
M  V30 34 1 35 32 CFG=1
M  V30 35 1 33 36
M  V30 36 1 33 37
M  V30 37 1 35 38
M  V30 38 1 39 35
M  V30 39 1 40 36
M  V30 40 1 41 37
M  V30 41 1 42 38
M  V30 42 1 39 43 CFG=3
M  V30 43 1 44 39
M  V30 44 1 45 40
M  V30 45 1 40 46 CFG=3
M  V30 46 1 41 47
M  V30 47 1 41 48 CFG=3
M  V30 48 1 42 49
M  V30 49 1 42 50 CFG=1
M  V30 50 1 44 51 CFG=1
M  V30 51 1 45 52 CFG=1
M  V30 52 1 47 53
M  V30 53 1 51 54
M  V30 54 1 51 55
M  V30 55 1 28 31
M  V30 56 1 41 45
M  V30 57 1 44 49
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 6 7 8 10 17 23 24 25 28 31 33 35 39 40 41 42 44 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enyx@h@DxDLBAKOJekolZUW\p@cIIChiEMMLmELXiECdeMDdhhhiekMgaS]PujjjjZjZjjjjjjjjjjjdjHpnEH`huNhMMh}@TbfUraUKMT[@@ !B_cMSLP@ifZpxdHOj_cNE~wxLTp{\iUvMwNjCzgxswNi~CHNe_`s\iXOjwNk\zmre_`qLCgxLqnO\zgxswNi~CHNewJW\zhOj_cO\zgxL_`s\iWxLwJVCzmsjTsFYkMsj_cO\zgxLcTK\iWxL

>  <Molecule Name>
BTM05547

>  <Molecule Name 2>
BTM05547

>  <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)32(54-55(45,46)47)20(4)27(39)18(2)16-35(8,43)31(53-34-28(40)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(42)51-25)52-26-17-36(9,48-13)30(41)23(7)50-26/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1

>  <InChiKey>
MFPUPWKSFRCNAZ-LRRSJALTSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)OS(O)(=O)=O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H67NO16S

>  <Major_Isotope_Mass>
813.418056

>  <ALogP>
-2.5109

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05547

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.3077 1.51 0.0 0
M  V30 2 O -0.2023 1.51 0.0 0
M  V30 3 O 2.8177 1.51 0.0 0
M  V30 4 O 1.3077 0.0 0.0 0
M  V30 5 O 1.3077 3.02 0.0 0
M  V30 6 C 0.0 -0.755 0.0 0 CFG=1
M  V30 7 C -1.3077 0.0 0.0 0 CFG=1
M  V30 8 C 0.0 -2.265 0.0 0 CFG=1
M  V30 9 O -2.6154 -0.755 0.0 0
M  V30 10 O -1.3077 1.51 0.0 0
M  V30 11 N 1.3077 -3.02 0.0 0
M  V30 12 C -1.3077 -3.02 0.0 0
M  V30 13 C -2.6154 -2.265 0.0 0 CFG=1
M  V30 14 C -2.6154 2.265 0.0 0 CFG=1
M  V30 15 C 1.3077 -4.53 0.0 0
M  V30 16 C 2.6154 -2.265 0.0 0
M  V30 17 C -3.9231 -3.02 0.0 0
M  V30 18 C -2.6154 3.775 0.0 0 CFG=2
M  V30 19 C -3.9231 1.51 0.0 0 CFG=2
M  V30 20 O -3.3703 5.0826 0.0 0
M  V30 21 C -1.3077 4.53 0.0 0
M  V30 22 C -4.1253 3.7749 0.0 0
M  V30 23 C -5.2308 2.0762 0.0 0 CFG=2
M  V30 24 C -3.9231 0.0 0.0 0
M  V30 25 C -1.3077 6.04 0.0 0 CFG=2
M  V30 26 O -5.0302 3.7418 0.0 0
M  V30 27 C -6.5385 1.51 0.0 0 CFG=2
M  V30 28 C -2.6154 6.795 0.0 0
M  V30 29 C 0.0 6.795 0.0 0
M  V30 30 C -6.2559 4.7496 0.0 0 CFG=2
M  V30 31 C -7.8462 2.265 0.0 0
M  V30 32 C -6.5385 0.0 0.0 0
M  V30 33 O -2.6154 8.305 0.0 0
M  V30 34 C -3.9231 6.04 0.0 0 CFG=1
M  V30 35 O -7.9391 4.1094 0.0 0
M  V30 36 C -6.3973 6.197 0.0 0
M  V30 37 O -9.1539 1.51 0.0 0
M  V30 38 O -7.7916 3.5785 0.0 0
M  V30 39 C -5.2308 6.795 0.0 0 CFG=1
M  V30 40 C -3.9231 4.53 0.0 0
M  V30 41 C -9.1539 4.53 0.0 0 CFG=2
M  V30 42 C -7.8483 6.7942 0.0 0 CFG=2
M  V30 43 C -6.6045 4.3474 0.0 0 CFG=1
M  V30 44 O -5.2308 8.305 0.0 0
M  V30 45 C -6.7406 5.8969 0.0 0 CFG=1
M  V30 46 C -9.1539 6.04 0.0 0 CFG=1
M  V30 47 C -10.4616 3.775 0.0 0
M  V30 48 O -7.8462 8.305 0.0 0
M  V30 49 C -9.1539 7.55 0.0 0
M  V30 50 C -5.5213 4.0131 0.0 0
M  V30 51 O -7.2429 7.3464 0.0 0
M  V30 52 C -7.9979 5.9524 0.0 0
M  V30 53 O -10.4616 6.795 0.0 0
M  V30 54 C -9.1539 9.06 0.0 0
M  V30 55 C -5.2308 2.6425 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=1
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10 CFG=3
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17 CFG=1
M  V30 17 1 18 14
M  V30 18 1 19 14
M  V30 19 1 18 20 CFG=3
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 23 19
M  V30 23 1 19 24 CFG=1
M  V30 24 1 25 21
M  V30 25 1 23 26 CFG=1
M  V30 26 1 27 23
M  V30 27 1 25 28
M  V30 28 1 25 29 CFG=3
M  V30 29 1 30 26 CFG=3
M  V30 30 1 27 31
M  V30 31 1 27 32 CFG=1
M  V30 32 2 28 33
M  V30 33 1 34 28
M  V30 34 1 30 35
M  V30 35 1 30 36
M  V30 36 2 31 37
M  V30 37 1 31 38
M  V30 38 1 39 34
M  V30 39 1 34 40 CFG=3
M  V30 40 1 41 35
M  V30 41 1 42 36
M  V30 42 1 43 38
M  V30 43 1 39 44 CFG=3
M  V30 44 1 45 39
M  V30 45 1 46 41
M  V30 46 1 41 47 CFG=1
M  V30 47 1 42 48 CFG=3
M  V30 48 1 42 49
M  V30 49 1 43 50 CFG=1
M  V30 50 1 45 51 CFG=1
M  V30 51 1 45 52
M  V30 52 1 46 53 CFG=3
M  V30 53 1 48 54
M  V30 54 1 50 55
M  V30 55 1 12 13
M  V30 56 1 42 46
M  V30 57 1 43 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(18 6 7 8 13 14 18 19 23 25 27 30 34 39 41 42 43 45 46)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enyx@h@EHDLBAILi`TRZ]_Trp@cIIChhhdieKHimMDhihhXeeMEEhmmCI[USUjjjjjjjjjijZjjjjjjdjHqNHYKIDddtadlkeCFXJiTkCY[@@ !Brb}@Em^}_`CW@gx@u{wW?Hc|_c?W@m^}_`CWoXb}u?sW@hc|eR}~@E|VbKu~@M\B_c~H?Gx@u{vHoWx@bKwW@hc|_c~H@h`BupJHoWx@bGvH_Wx@_c~H?H`B_c?JDD@ib@Ks^KQxbKu@Egx@

>  <Molecule Name>
BTM05548

>  <Molecule Name 2>
BTM05548

>  <InChI>
InChI=1S/C37H67NO16S/c1-14-25-37(10,44)30(40)20(4)27(39)18(2)16-35(8,43)32(53-34-29(54-55(45,46)47)24(38(11)12)15-19(3)49-34)21(5)28(22(6)33(42)51-25)52-26-17-36(9,48-13)31(41)23(7)50-26/h18-26,28-32,34,40-41,43-44H,14-17H2,1-13H3,(H,45,46,47)/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28+,29-,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <InChiKey>
BABUHGWRPRYVEQ-QOWIRMJRSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OS(O)(=O)=O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H67NO16S

>  <Major_Isotope_Mass>
813.418056

>  <ALogP>
-2.5109

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05548

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@@H](O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C[C@H](C([C@@H]([C@H]([C@@](O)(C)[C@H](OC([C@@H]1C)=O)CC)O)C)=O)C)(O)C)C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C

>  <Precursor_InChI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

>  <Precursor_InChIKey>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <Precursor_Major_Isotope_Mass>
733.4612

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -3.5 0.0 0
M  V30 2 C -0.866 -2.9999 0.0 0
M  V30 3 O -1.732 -3.4999 0.0 0
M  V30 4 C -0.866 -1.9999 0.0 0
M  V30 5 O -1.732 -1.4999 0.0 0
M  V30 6 C 0.0 -1.5 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0 CFG=2
M  V30 16 C -3.4641 -1.4999 0.0 0 CFG=1
M  V30 17 O -4.3301 1.0 0.0 0
M  V30 18 C -5.1961 -0.4999 0.0 0 CFG=2
M  V30 19 N -2.598 -1.9999 0.0 0
M  V30 20 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 21 O -5.1961 -1.4999 0.0 0
M  V30 22 C -6.0621 0.0 0.0 0
M  V30 23 O -4.3301 -2.9999 0.0 0
M  V30 24 O -6.9282 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=1
M  V30 17 1 18 15
M  V30 18 1 16 19 CFG=1
M  V30 19 1 20 16
M  V30 20 1 18 21
M  V30 21 1 18 22 CFG=3
M  V30 22 1 20 23 CFG=3
M  V30 23 1 22 24
M  V30 24 1 9 11
M  V30 25 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasah@D`PSdmVBUoTfyYm^yn|RleZjjjjjjjjFcezQVX@ !BbCuH?G{_U{uHOWz?ROr~O}^}RCvHO]_|om?WoWx@_m?W?Hc|u?q~@M^}_hCW?@

>  <Molecule Name>
BTM05549

>  <Molecule Name 2>
BTM05549

>  <InChI>
InChI=1S/C12H21NO11/c13-3-8(4(15)2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5?,6?,7?,8-,9?,11-,12?/m1/s1

>  <InChiKey>
MMVCEIQLWBYBJB-YQWUTNPJSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC2OC(C(O)=O)C(C(C2O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO11

>  <Major_Isotope_Mass>
355.11146

>  <ALogP>
-4.4477

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05549

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O

>  <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_Major_Isotope_Mass>
179.0793

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 -5.25 0.0 0
M  V30 2 C -1.299 -4.4999 0.0 0
M  V30 3 O -2.598 -5.2499 0.0 0
M  V30 4 C -1.299 -3.0 0.0 0
M  V30 5 O -2.598 -2.2499 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 O 1.299 -3.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C -5.1961 -0.7499 0.0 0 CFG=1
M  V30 14 O -1.299 1.5 0.0 0
M  V30 15 C -5.1961 -2.2499 0.0 0 CFG=2
M  V30 16 C -6.4951 0.0 0.0 0 CFG=2
M  V30 17 O -3.8971 -2.9999 0.0 0
M  V30 18 C -6.4951 -2.9999 0.0 0 CFG=1
M  V30 19 O -7.7942 -0.7499 0.0 0
M  V30 20 C -6.4951 1.5 0.0 0
M  V30 21 N -6.4951 -4.4999 0.0 0
M  V30 22 C -7.7942 -2.2499 0.0 0 CFG=1
M  V30 23 O -5.1961 2.25 0.0 0
M  V30 24 O -9.0932 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 15 13
M  V30 15 1 16 13
M  V30 16 1 15 17 CFG=3
M  V30 17 1 18 15
M  V30 18 1 16 19
M  V30 19 1 16 20 CFG=3
M  V30 20 1 18 21 CFG=1
M  V30 21 1 22 18
M  V30 22 1 20 23
M  V30 23 1 22 24 CFG=3
M  V30 24 1 9 11
M  V30 25 1 19 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 13 15 16 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasah@B`PSdmVBeoTfyYm^yn|RduZjjjjjjjjFceyQeX@ !BR@KHoWy@epKH@gx@rKv~`E\Br@IH@e^}odAW@gy__dAWoU^}RKuW@gy__e}WoP

>  <Molecule Name>
BTM05550

>  <Molecule Name 2>
BTM05550

>  <InChI>
InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5?,6?,7?,8-,9?,11-,12?/m1/s1

>  <InChiKey>
ZBRQSBGQEWKGJC-YQWUTNPJSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2OC(C(O)=O)C(C(C2O)O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO11

>  <Major_Isotope_Mass>
355.11146

>  <ALogP>
-4.4477

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05550

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O

>  <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_Major_Isotope_Mass>
179.0793

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.4999 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 O 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=1
M  V30 16 O -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0 CFG=1
M  V30 18 C -1.732 -0.4999 0.0 0 CFG=1
M  V30 19 O 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 21 O -2.598 0.0 0.0 0
M  V30 22 C -1.732 -1.4999 0.0 0 CFG=1
M  V30 23 O -0.866 -2.9999 0.0 0
M  V30 24 N -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 15 13 CFG=3
M  V30 15 1 15 16
M  V30 16 1 17 15
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=1
M  V30 19 1 20 17
M  V30 20 1 18 21 CFG=3
M  V30 21 1 22 18
M  V30 22 1 20 23 CFG=3
M  V30 23 1 22 24 CFG=1
M  V30 24 1 9 11
M  V30 25 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 17 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fasah@N`PSdmV|dkTfyYm_ef|RluZjjjjjjjjN`YFYeX@ !B_`CW?Hc|bKu~`@c|upJH_Hb}_hC~@Hc|bOrHoWx?b@JH_Wx@bGu~Ox`BbOrHoP

>  <Molecule Name>
BTM05551

>  <Molecule Name 2>
BTM05551

>  <InChI>
InChI=1S/C12H21NO11/c13-3-5(15)4(14)2(23-11(3)21)1-22-12-8(18)6(16)7(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5-,6?,7?,8?,9?,11-,12?/m1/s1

>  <InChiKey>
GDVUDWMLRLLZGO-HHQSDTRRSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC2OC(C(O)=O)C(C(C2O)O)O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H21NO11

>  <Major_Isotope_Mass>
355.11146

>  <ALogP>
-4.4477

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05551

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O

>  <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_Major_Isotope_Mass>
179.0793

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.8971 0.0 0.0 0
M  V30 2 O 4.6471 -1.299 0.0 0
M  V30 3 O 3.1471 1.299 0.0 0
M  V30 4 O 2.598 -0.75 0.0 0
M  V30 5 O 5.1961 0.75 0.0 0
M  V30 6 C 1.299 0.0 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0 CFG=1
M  V30 8 O -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 10 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 11 O 1.299 -3.0 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 13 O -3.8971 0.0 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 15 O -1.299 -4.4999 0.0 0
M  V30 16 N -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 12 9
M  V30 12 1 10 13 CFG=3
M  V30 13 1 14 10
M  V30 14 1 12 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 12 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 7 9 10 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`a`J@OPQ`gEF\@HrRPyQJJ[ZlmUUUUTYARTuKP@ !BmGos^}_|bOsWo]_|_`CWo]_|_c?W?Gx@u{wWo]\B

>  <Molecule Name>
BTM05552

>  <Molecule Name 2>
BTM05552

>  <InChI>
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1

>  <InChiKey>
MTDHILKWIRSIHB-QZABAPFNSA-N

>  <SMILES>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C6H13NO8S

>  <Major_Isotope_Mass>
259.036187

>  <ALogP>
-2.8518

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05552

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_SMILE>
[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O

>  <Precursor_InChI>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1

>  <Precursor_InChIKey>
MSWZFWKMSRAUBD-QZABAPFNSA-N

>  <Precursor_Major_Isotope_Mass>
179.0793

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.5739 -0.4482 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 N 3.4641 -1.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=1
M  V30 7 N 5.1961 -1.5 0.0 0
M  V30 8 C 4.3036 -2.1698 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0 CFG=1
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 2.598 -0.9999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.866 -1.9999 0.0 0
M  V30 15 C 3.2165 -0.5202 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 N 0.866 1.0 0.0 0
M  V30 18 O 0.0 -1.4999 0.0 0
M  V30 19 C 0.866 -2.9999 0.0 0
M  V30 20 F 3.4641 0.5 0.0 0
M  V30 21 C 4.3301 -0.9999 0.0 0
M  V30 22 C 3.4641 -2.4999 0.0 0
M  V30 23 N 0.057 1.5877 0.0 0
M  V30 24 C 1.675 1.5877 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 O 1.732 -3.5 0.0 0
M  V30 27 C 0.0 -3.4999 0.0 0
M  V30 28 C 4.3277 -1.8554 0.0 0
M  V30 29 C 0.366 2.5388 0.0 0
M  V30 30 N 1.366 2.5388 0.0 0
M  V30 31 C -1.732 -1.4999 0.0 0
M  V30 32 C -0.866 -2.9999 0.0 0
M  V30 33 O 0.0 -4.4999 0.0 0
M  V30 34 F 5.1961 -2.4999 0.0 0
M  V30 35 O -1.732 -0.5 0.0 0
M  V30 36 O -2.598 -1.9999 0.0 0
M  V30 37 O -1.732 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 9 6
M  V30 9 1 6 10 CFG=1
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=1
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 2 16 22
M  V30 22 1 17 23
M  V30 23 1 17 24
M  V30 24 1 18 25
M  V30 25 1 19 26
M  V30 26 1 19 27
M  V30 27 2 21 28
M  V30 28 2 23 29
M  V30 29 2 24 30
M  V30 30 1 25 31
M  V30 31 1 25 32
M  V30 32 1 27 33
M  V30 33 1 28 34
M  V30 34 2 31 35
M  V30 35 1 31 36
M  V30 36 1 32 37
M  V30 37 1 7 8
M  V30 38 1 22 28
M  V30 39 1 27 32
M  V30 40 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ejQZNL@BF@fkeHi`T\RPICJPadLbbbRadrbTTRbTvRfQbXxjvV~Nn`HJj`j`jhVjZBdJHI@@ !BCkuuePIICkt}U`z}@ddq_GUU{\RGYWIJ_|Ga_XujLWrExcgmgLu]ZUuigR[J\`LAbaNC@Xuj{cqyX`WbN^vy{Uui~jHC@PLA

>  <Molecule Name>
BTM05553

>  <Molecule Name 2>
BTM05553

>  <InChI>
InChI=1S/C22H22F3N5O7/c1-10(15-14(25)5-26-7-28-15)22(6-30-9-27-8-29-30,12-3-2-11(23)4-13(12)24)37-21-18(33)16(31)17(32)19(36-21)20(34)35/h2-5,7-10,16-19,21,31-33H,6H2,1H3,(H,34,35)/t10-,16?,17?,18?,19?,21?,22+/m0/s1

>  <InChiKey>
BEVXYKRJGQOZIF-AGYZYKLMSA-N

>  <SMILES>
C=1(C(=CC(=CC1)F)F)[C@@](CN2N=CN=C2)([C@@H](C)C=3N=CN=CC3F)OC4OC(C(O)=O)C(C(C4O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H22F3N5O7

>  <Major_Isotope_Mass>
525.147133

>  <ALogP>
0.1086

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05553

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BCEHBSKCWLPMDN-MGPLVRAMSA-N

>  <Precursor_SMILE>
C=1(C(=CC(=CC1)F)F)[C@@](CN2N=CN=C2)([C@@H](C)C=3N=CN=CC3F)O

>  <Precursor_InChI>
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1

>  <Precursor_InChIKey>
BCEHBSKCWLPMDN-MGPLVRAMSA-N

>  <Precursor_Major_Isotope_Mass>
349.115

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.75 -4.5582 0.0 0
M  V30 2 C -0.75 -4.5582 0.0 0
M  V30 3 C 1.2135 -3.1316 0.0 0
M  V30 4 N -1.2135 -3.1316 0.0 0
M  V30 5 C -1.6316 -5.7717 0.0 0
M  V30 6 C 0.0 -2.25 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 1.299 1.5 0.0 0 CFG=1
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 O 0.0 2.25 0.0 0
M  V30 12 C 2.598 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C 2.598 3.75 0.0 0 CFG=2
M  V30 15 O -1.299 0.0 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 O 2.598 5.25 0.0 0
M  V30 18 C 1.299 4.5 0.0 0 CFG=2
M  V30 19 C -3.8971 1.5 0.0 0 CFG=2
M  V30 20 C 1.299 6.0 0.0 0
M  V30 21 C 0.0 3.75 0.0 0
M  V30 22 O -3.8971 0.0 0.0 0
M  V30 23 C -5.1961 2.25 0.0 0
M  V30 24 C 0.0 6.75 0.0 0
M  V30 25 C -5.1961 -0.75 0.0 0
M  V30 26 C -5.1961 3.75 0.0 0
M  V30 27 C -6.6961 2.25 0.0 0
M  V30 28 C -5.9461 0.9509 0.0 0
M  V30 29 C -1.299 6.0 0.0 0
M  V30 30 O -6.4951 0.0 0.0 0
M  V30 31 C -5.1961 -2.25 0.0 0
M  V30 32 O -6.4951 4.5 0.0 0
M  V30 33 C -3.8971 4.5 0.0 0 CFG=1
M  V30 34 C -2.598 6.75 0.0 0 CFG=1
M  V30 35 C -7.7942 -0.75 0.0 0
M  V30 36 O -3.8971 -3.0 0.0 0
M  V30 37 C -6.4951 -3.0 0.0 0
M  V30 38 C -3.8971 6.0 0.0 0 CFG=2
M  V30 39 C -2.598 3.75 0.0 0
M  V30 40 C -2.598 8.25 0.0 0
M  V30 41 C -9.0932 0.0 0.0 0
M  V30 42 C -7.7942 -2.25 0.0 0
M  V30 43 O -6.4951 -4.5 0.0 0
M  V30 44 O -5.1961 6.75 0.0 0
M  V30 45 O -9.0932 1.5 0.0 0
M  V30 46 O -10.3923 -0.75 0.0 0
M  V30 47 O -9.0932 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 9 8 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 18 14
M  V30 18 1 19 16
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 2 26 32
M  V30 32 1 33 26
M  V30 33 1 34 29
M  V30 34 1 30 35
M  V30 35 1 31 36
M  V30 36 1 31 37
M  V30 37 1 38 33
M  V30 38 1 33 39 CFG=1
M  V30 39 1 34 40 CFG=1
M  V30 40 1 35 41
M  V30 41 1 35 42
M  V30 42 1 37 43
M  V30 43 1 38 44 CFG=1
M  V30 44 2 41 45
M  V30 45 1 41 46
M  V30 46 1 42 47
M  V30 47 1 4 6
M  V30 48 1 18 17 CFG=3
M  V30 49 1 34 38
M  V30 50 1 37 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 9 14 18 19 33 34 38)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoTxCH@LEG@jkolU]S[WP@cIEDThidhimEEeHeEBeMDidXlJ@hhZRYZYfjijjjjjfjjjijjxDebbRRAdLiTCD@ !BO{xZXJW`D|_GkGx@b@I~@Hb}b@KW@hb}u{u~Ox`Bu{wW@gx@_`@?_h`BupJH@hb}_`BUKu|V_`@H?G{_b@KW@h`BbKwW__A}u{u~@Gx@bOq~w{x?_c}~@Hb}bKt

>  <Molecule Name>
BTM05554

>  <Molecule Name 2>
BTM05554

>  <InChI>
InChI=1S/C33H49NO12S/c1-15-9-8-10-33(7)22(46-33)12-20(16(2)11-19-14-47-18(4)34-19)43-23(35)13-21(32(5,6)29(40)17(3)24(15)36)44-31-27(39)25(37)26(38)28(45-31)30(41)42/h11,14-15,17,20-22,24-28,31,36-39H,8-10,12-13H2,1-7H3,(H,41,42)/b16-11+/t15-,17+,20-,21-,22-,24-,25?,26?,27?,28?,31?,33+/m0/s1

>  <InChiKey>
BPJLYVGQCWJXKV-HZFSYZNXSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)OC4OC(C(O)=O)C(C(C4O)O)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H49NO12S

>  <Major_Isotope_Mass>
683.297547

>  <ALogP>
-0.1579

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05554

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.348 -4.5582 0.0 0
M  V30 2 C 1.848 -4.5582 0.0 0
M  V30 3 C 3.8116 -3.1316 0.0 0
M  V30 4 N 1.3845 -3.1316 0.0 0
M  V30 5 C 0.9663 -5.7717 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 1.299 1.5 0.0 0 CFG=1
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 O 0.0 2.25 0.0 0
M  V30 12 C 2.598 2.25 0.0 0
M  V30 13 C -1.299 1.5 0.0 0
M  V30 14 C 2.598 3.75 0.0 0 CFG=2
M  V30 15 O -1.299 0.0 0.0 0
M  V30 16 C -2.598 2.25 0.0 0
M  V30 17 O 2.598 5.25 0.0 0
M  V30 18 C 1.299 4.5 0.0 0 CFG=2
M  V30 19 C -3.8971 1.5 0.0 0 CFG=2
M  V30 20 C 1.299 6.0 0.0 0
M  V30 21 C 0.0 3.75 0.0 0
M  V30 22 O -3.8971 0.0 0.0 0
M  V30 23 C -5.1961 2.25 0.0 0
M  V30 24 C 0.0 6.75 0.0 0
M  V30 25 C -5.1961 3.75 0.0 0
M  V30 26 C -6.6961 2.25 0.0 0
M  V30 27 C -5.9461 0.9509 0.0 0
M  V30 28 C -1.299 6.0 0.0 0
M  V30 29 O -6.4951 4.5 0.0 0
M  V30 30 C -3.8971 4.5 0.0 0 CFG=1
M  V30 31 C -2.598 6.75 0.0 0 CFG=1
M  V30 32 C -3.8971 6.0 0.0 0 CFG=2
M  V30 33 C -2.598 3.75 0.0 0
M  V30 34 C -2.598 8.25 0.0 0
M  V30 35 O -5.1961 6.75 0.0 0
M  V30 36 C -5.1961 8.25 0.0 0
M  V30 37 O -3.8971 9.0 0.0 0
M  V30 38 C -6.4951 9.0 0.0 0
M  V30 39 C -3.8971 10.5 0.0 0
M  V30 40 O -7.7942 8.25 0.0 0
M  V30 41 C -6.4951 10.5 0.0 0
M  V30 42 C -2.598 11.25 0.0 0
M  V30 43 C -5.1961 11.25 0.0 0
M  V30 44 O -7.7942 11.25 0.0 0
M  V30 45 O -1.299 10.5 0.0 0
M  V30 46 O -2.598 12.75 0.0 0
M  V30 47 O -5.1961 12.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 9 8 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 18 14
M  V30 18 1 19 16
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 30 25
M  V30 30 1 31 28
M  V30 31 1 32 30
M  V30 32 1 30 33 CFG=1
M  V30 33 1 31 34 CFG=1
M  V30 34 1 32 35 CFG=1
M  V30 35 1 35 36
M  V30 36 1 36 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 38 40
M  V30 40 1 38 41
M  V30 41 1 39 42
M  V30 42 1 39 43
M  V30 43 1 41 44
M  V30 44 2 42 45
M  V30 45 1 42 46
M  V30 46 1 43 47
M  V30 47 1 4 6
M  V30 48 1 18 17 CFG=3
M  V30 49 1 31 32
M  V30 50 1 41 43
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 9 14 18 19 30 31 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eoTxCH@LEG@jcdR^]S[WP@cIEDThidhimEDYDh]DbheELhlJ@hgoaUZYfjijjjjfjjjjijjxDebbRRnct~TCD@ !Bo\aKV~|YtcCwte^}_e}WoTb}_m}W?Db}_hAH@g{__dAW?E^}U{v}RGy_UpI~wu^}]Oas~E^}_e}W?G{__hAWoTc|U{uW@gx@esvW?Oy_u?q~PI\}UsuH@i\Be?p

>  <Molecule Name>
BTM05555

>  <Molecule Name 2>
BTM05555

>  <InChI>
InChI=1S/C33H49NO12S/c1-15-9-8-10-33(7)22(46-33)12-20(16(2)11-19-14-47-18(4)34-19)43-23(36)13-21(35)32(5,6)29(40)17(3)27(15)44-31-26(39)24(37)25(38)28(45-31)30(41)42/h11,14-15,17,20-22,24-28,31,35,37-39H,8-10,12-13H2,1-7H3,(H,41,42)/b16-11+/t15-,17+,20-,21-,22-,24?,25?,26?,27-,28?,31?,33+/m0/s1

>  <InChiKey>
PKSKGQFKXFSQDC-QPYKADJYSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)OC4OC(C(O)=O)C(C(C4O)O)O)C)=O)(C)C)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H49NO12S

>  <Major_Isotope_Mass>
683.297547

>  <ALogP>
-0.1579

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05555

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.25 0.0 0 CFG=2
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -3.0 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 C 7.0442 0.549 0.0 0
M  V30 11 C 6.2942 -0.75 0.0 0
M  V30 12 C 5.1961 -2.25 0.0 0
M  V30 13 O 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 1.5 0.0 0 CFG=1
M  V30 15 O 3.8971 -3.0 0.0 0
M  V30 16 O 5.1961 -0.75 0.0 0
M  V30 17 C 10.3923 2.25 0.0 0 CFG=1
M  V30 18 C 7.7942 2.25 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0 CFG=2
M  V30 20 O 11.6913 1.5 0.0 0
M  V30 21 C 10.3923 3.75 0.0 0 CFG=2
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 3.8971 1.5 0.0 0
M  V30 24 C 9.0932 4.5 0.0 0
M  V30 25 C 11.6913 4.5 0.0 0
M  V30 26 C 1.299 0.0 0.0 0
M  V30 27 C 2.598 -2.25 0.0 0
M  V30 28 C 5.1961 2.25 0.0 0 CFG=2
M  V30 29 C 7.7942 3.75 0.0 0
M  V30 30 C 0.0 -0.75 0.0 0
M  V30 31 O 6.4951 3.0 0.0 0
M  V30 32 C 5.1961 3.75 0.0 0 CFG=2
M  V30 33 C 6.4951 4.5 0.0 0
M  V30 34 N -1.3703 -0.1398 0.0 0
M  V30 35 C -0.1567 -2.2417 0.0 0
M  V30 36 C 3.8971 4.5 0.0 0
M  V30 37 C -2.374 -1.2546 0.0 0
M  V30 38 S -1.624 -2.5536 0.0 0
M  V30 39 C -3.8658 -1.0978 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 14 9
M  V30 14 2 12 15
M  V30 15 1 12 16
M  V30 16 1 17 14
M  V30 17 1 14 18 CFG=3
M  V30 18 1 19 16
M  V30 19 1 17 20 CFG=3
M  V30 20 1 21 17
M  V30 21 1 19 22 CFG=3
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 21 25 CFG=3
M  V30 25 2 22 26
M  V30 26 1 22 27
M  V30 27 1 28 23
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 28 31 CFG=1
M  V30 31 1 32 28
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 2 30 35
M  V30 35 1 32 36
M  V30 36 2 34 37
M  V30 37 1 35 38
M  V30 38 1 37 39
M  V30 39 1 32 31 CFG=3
M  V30 40 1 32 33
M  V30 41 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 14 17 19 21 28 32)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enYXID@HXDLBCGOLg`@bdHrRPzJQJFZYSSQQKZISYY{{xDfeZjjfZjjijjifjnJEY@hdbeloe@M@ !BmGos^}\BbOsW_]\B_c}~@IToWq[W_Xc|u?q~O}_|uwu~@M]}_c?W@gx?u?sW_Wx@uwvH_]]}_c}~O}]}upKW_R\SfNL?_njoiV|SIp

>  <Molecule Name>
BTM05556

>  <Molecule Name 2>
BTM05556

>  <InChI>
InChI=1S/C27H41NO9S2/c1-15-9-8-10-27(7)22(36-27)12-20(16(2)11-19-14-38-18(4)28-19)35-23(29)13-21(37-39(32,33)34)26(5,6)25(31)17(3)24(15)30/h11,14-15,17,20-22,24,30H,8-10,12-13H2,1-7H3,(H,32,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <InChiKey>
CDIMPIXEOIVFTC-PVYNADRNSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)OS(O)(=O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H41NO9S2

>  <Major_Isotope_Mass>
587.222274

>  <ALogP>
1.438

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05556

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 1.5 0.0 0
M  V30 2 O 4.4641 1.5 0.0 0
M  V30 3 O 2.4975 1.558 0.0 0
M  V30 4 O 3.5759 2.7236 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 4.3301 3.0 0.0 0 CFG=2
M  V30 7 C 4.3301 4.0 0.0 0 CFG=2
M  V30 8 C 5.1961 2.5 0.0 0 CFG=2
M  V30 9 C 3.4641 4.5 0.0 0
M  V30 10 C 5.1961 4.5 0.0 0
M  V30 11 C 5.1961 1.5 0.0 0
M  V30 12 C 6.0621 2.9999 0.0 0
M  V30 13 O 3.4641 5.5 0.0 0
M  V30 14 C 2.598 3.9999 0.0 0
M  V30 15 C 6.0621 1.0 0.0 0
M  V30 16 C 2.598 3.0 0.0 0 CFG=1
M  V30 17 C 2.098 4.866 0.0 0
M  V30 18 C 1.598 3.9999 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 O 3.4641 2.5 0.0 0
M  V30 21 C 1.732 2.5 0.0 0
M  V30 22 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 23 C 1.732 1.4999 0.0 0
M  V30 24 O 5.1961 0.5 0.0 0
M  V30 25 C 4.3301 0.0 0.0 0 CFG=1
M  V30 26 C 5.1961 -1.4999 0.0 0
M  V30 27 O 0.866 0.9999 0.0 0
M  V30 28 O 2.598 0.9999 0.0 0
M  V30 29 C 3.4641 -0.4999 0.0 0
M  V30 30 C 2.598 0.0 0.0 0 CFG=1
M  V30 31 C 1.732 -0.5 0.0 0
M  V30 32 C 0.866 0.0 0.0 0
M  V30 33 C 1.732 -1.5 0.0 0
M  V30 34 C 0.0 -0.5 0.0 0
M  V30 35 N -0.9135 -0.0932 0.0 0
M  V30 36 C -0.1045 -1.4945 0.0 0
M  V30 37 C -1.5826 -0.8364 0.0 0
M  V30 38 S -1.0826 -1.7024 0.0 0
M  V30 39 C -2.5771 -0.7318 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 16 14
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20 CFG=1
M  V30 20 1 16 21
M  V30 21 1 22 19
M  V30 22 1 21 23
M  V30 23 1 22 24 CFG=1
M  V30 24 1 25 22
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 23 28
M  V30 28 1 25 29
M  V30 29 1 30 28
M  V30 30 1 30 31 CFG=1
M  V30 31 2 31 32
M  V30 32 1 31 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 2 34 36
M  V30 36 2 35 37
M  V30 37 1 36 38
M  V30 38 1 37 39
M  V30 39 1 25 24 CFG=3
M  V30 40 1 29 30
M  V30 41 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(7 6 7 8 16 22 25 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enYXID@DXDLBCLnem`@bdHrRPzJJJXrIPyRJXyQZIKhXzxfeZjjfjjjjZijVjnJDpnEyJhMKi@}@ !BmGcs^M^}bKu~Oxc|u?rHoQY_u{u~@Hc|_c}~Oxb}eR}_Em^}bOq~Owx?u{u~Oxb}Owy~O}_|bOsWoWx?u{vHoWx?IqNXx~joiV|SIp

>  <Molecule Name>
BTM05557

>  <Molecule Name 2>
BTM05557

>  <InChI>
InChI=1S/C27H41NO9S2/c1-15-9-8-10-27(7)22(36-27)12-20(16(2)11-19-14-38-18(4)28-19)35-23(30)13-21(29)26(5,6)25(31)17(3)24(15)37-39(32,33)34/h11,14-15,17,20-22,24,29H,8-10,12-13H2,1-7H3,(H,32,33,34)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <InChiKey>
WRQWACFBIJVUAL-PVYNADRNSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)OS(O)(=O)=O)C)=O)(C)C)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H41NO9S2

>  <Major_Isotope_Mass>
587.222274

>  <ALogP>
1.438

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05557

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 11.4749 -1.7024 0.0 0
M  V30 2 C 11.9749 -0.8364 0.0 0
M  V30 3 C 10.4968 -1.4945 0.0 0
M  V30 4 N 11.3058 -0.0932 0.0 0
M  V30 5 C 12.9695 -0.7318 0.0 0
M  V30 6 C 10.3923 -0.5 0.0 0
M  V30 7 C 9.5262 0.0 0.0 0
M  V30 8 C 9.5262 0.9999 0.0 0
M  V30 9 C 8.6602 1.4999 0.0 0 CFG=1
M  V30 10 C 10.3923 1.4999 0.0 0
M  V30 11 O 7.7942 0.9999 0.0 0
M  V30 12 C 8.6602 2.4999 0.0 0
M  V30 13 C 7.7942 0.0 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0 CFG=2
M  V30 15 O 8.6602 -0.5 0.0 0
M  V30 16 C 6.9282 -0.5 0.0 0
M  V30 17 O 7.7942 3.9999 0.0 0
M  V30 18 C 6.9282 2.4999 0.0 0
M  V30 19 C 6.9282 -1.5 0.0 0 CFG=2
M  V30 20 S 6.9282 1.4999 0.0 0
M  V30 21 C 6.1927 3.075 0.0 0
M  V30 22 C 6.0621 2.0 0.0 0
M  V30 23 O 7.7942 -2.0 0.0 0
M  V30 24 C 6.0621 -1.9999 0.0 0
M  V30 25 C 6.0621 0.9999 0.0 0
M  V30 26 C 5.1373 2.6372 0.0 0
M  V30 27 C 5.1961 -1.4999 0.0 0
M  V30 28 C 5.5621 -2.8659 0.0 0
M  V30 29 C 6.5621 -2.8659 0.0 0
M  V30 30 C 5.3234 1.5586 0.0 0
M  V30 31 C 5.1134 1.2719 0.0 0
M  V30 32 O 4.3301 -1.9999 0.0 0
M  V30 33 C 5.1961 -0.4999 0.0 0 CFG=1
M  V30 34 N 4.2789 1.1678 0.0 0
M  V30 35 C 5.3403 2.4174 0.0 0
M  V30 36 C 4.3774 0.8447 0.0 0 CFG=1
M  V30 37 C 4.3301 0.0 0.0 0 CFG=2
M  V30 38 C 6.0621 0.0 0.0 0
M  V30 39 C 3.34 1.2954 0.0 0
M  V30 40 O 4.3301 3.0 0.0 0
M  V30 41 N 6.0354 2.8159 0.0 0
M  V30 42 C 3.2688 1.6435 0.0 0
M  V30 43 O 3.4641 -0.4999 0.0 0
M  V30 44 O 3.4641 2.4999 0.0 0
M  V30 45 C 2.598 1.0 0.0 0
M  V30 46 C 6.0621 4.0 0.0 0
M  V30 47 C 2.598 0.0 0.0 0
M  V30 48 C 5.1961 4.5 0.0 0
M  V30 49 C 1.732 -0.4999 0.0 0
M  V30 50 O 5.1961 5.4999 0.0 0
M  V30 51 O 4.3301 4.0 0.0 0
M  V30 52 N 0.866 0.0 0.0 0
M  V30 53 C 1.732 -1.4999 0.0 0
M  V30 54 O 2.598 -2.0 0.0 0
M  V30 55 O 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 9 8 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 14 18
M  V30 18 1 19 16
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23 CFG=3
M  V30 23 1 19 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 2 27 32
M  V30 32 1 33 27
M  V30 33 1 30 34
M  V30 34 1 30 35
M  V30 35 1 36 31
M  V30 36 1 37 33
M  V30 37 1 33 38 CFG=1
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 1 36 42 CFG=1
M  V30 42 1 37 43 CFG=1
M  V30 43 2 39 44
M  V30 44 1 39 45
M  V30 45 1 41 46
M  V30 46 1 45 47
M  V30 47 1 46 48
M  V30 48 1 47 49
M  V30 49 2 48 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 49 53
M  V30 53 2 53 54
M  V30 54 1 53 55
M  V30 55 1 4 6
M  V30 56 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 14 19 33 36 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enqrCD@LHQ\uG@fonU]Xtzvp@cHHrQQEJJYJJ[RJIFQIPqZIQKSUIQRsBcDffYjjZjjjjijjfijijZfAIXddCLXRhFH !BKc~P|bBy^?Mt^pBnXk@@kbMhGF]bl@Bn@Jym}qqgGF]bl@Bn{}h@khz@GF]blKd`Xk@@khz@{}kov`BnGF]blAnknR@\YrMh@J{ovn?ZqNP@kc?anRB[j{d`{}kDyInkhHVyHOh_{}jyHInk

>  <Molecule Name>
BTM05558

>  <Molecule Name 2>
BTM05558

>  <InChI>
InChI=1S/C37H58N4O12S2/c1-19-9-8-12-37(7,55-18-25(34(50)39-16-30(45)46)41-29(44)11-10-24(38)35(51)52)28(43)14-26(20(2)13-23-17-54-22(4)40-23)53-31(47)15-27(42)36(5,6)33(49)21(3)32(19)48/h13,17,19,21,24-28,32,42-43,48H,8-12,14-16,18,38H2,1-7H3,(H,39,50)(H,41,44)(H,45,46)(H,51,52)/b20-13+/t19-,21+,24?,25?,26-,27-,28-,32-,37?/m0/s1

>  <InChiKey>
GSYCTJMMANMNNN-URUBUISKSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCCC([C@@H](O)C[C@H](O1)/C(/C)=C/C2=CSC(=N2)C)(C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C)O)C)=O)(C)C)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H58N4O12S2

>  <Major_Isotope_Mass>
814.349265

>  <ALogP>
-1.4855

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05558

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 56 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.8221 7.2546 0.0 0
M  V30 2 C 3.5721 8.5536 0.0 0
M  V30 3 C 3.8258 6.1399 0.0 0
M  V30 4 N 5.0393 8.2417 0.0 0
M  V30 5 C 2.962 9.9239 0.0 0
M  V30 6 C 5.1961 6.75 0.0 0
M  V30 7 C 6.4952 6.0 0.0 0
M  V30 8 C 7.7942 6.75 0.0 0
M  V30 9 C 9.0932 6.0 0.0 0 CFG=1
M  V30 10 C 7.7942 8.25 0.0 0
M  V30 11 O 10.3923 6.75 0.0 0
M  V30 12 C 9.0932 4.5 0.0 0
M  V30 13 C 10.3923 8.25 0.0 0
M  V30 14 C 10.3923 3.75 0.0 0
M  V30 15 O 9.0932 9.0 0.0 0
M  V30 16 C 11.6913 9.0 0.0 0
M  V30 17 S 10.3923 2.25 0.0 0
M  V30 18 C 11.6913 4.5 0.0 0 CFG=2
M  V30 19 C 11.6913 10.5 0.0 0 CFG=2
M  V30 20 C 9.0932 1.5 0.0 0
M  V30 21 O 12.4413 5.799 0.0 0
M  V30 22 C 12.9904 3.75 0.0 0
M  V30 23 C 10.9413 5.799 0.0 0
M  V30 24 O 10.3923 11.25 0.0 0
M  V30 25 C 12.9904 11.25 0.0 0
M  V30 26 C 9.0932 0.0 0.0 0
M  V30 27 C 14.2894 4.5 0.0 0
M  V30 28 C 14.2894 10.5 0.0 0
M  V30 29 C 13.7404 12.549 0.0 0
M  V30 30 C 12.2404 12.549 0.0 0
M  V30 31 N 7.7942 -0.75 0.0 0
M  V30 32 C 10.3923 -0.75 0.0 0
M  V30 33 C 14.2894 6.0 0.0 0
M  V30 34 O 15.5884 11.25 0.0 0
M  V30 35 C 14.2894 9.0 0.0 0 CFG=1
M  V30 36 C 6.4952 0.0 0.0 0
M  V30 37 O 10.3923 -2.25 0.0 0
M  V30 38 N 11.6913 0.0 0.0 0
M  V30 39 C 15.5884 6.75 0.0 0 CFG=1
M  V30 40 C 15.5884 8.25 0.0 0 CFG=2
M  V30 41 C 12.9904 8.25 0.0 0
M  V30 42 O 6.4952 1.5 0.0 0
M  V30 43 C 5.1961 -0.75 0.0 0
M  V30 44 C 12.9904 -0.75 0.0 0
M  V30 45 C 16.8875 6.0 0.0 0
M  V30 46 O 16.8875 9.0 0.0 0
M  V30 47 C 3.8971 0.0 0.0 0
M  V30 48 C 14.2894 0.0 0.0 0
M  V30 49 C 2.598 -0.75 0.0 0
M  V30 50 O 15.5884 -0.75 0.0 0
M  V30 51 O 14.2894 1.5 0.0 0
M  V30 52 N 2.598 -2.25 0.0 0
M  V30 53 C 1.299 0.0 0.0 0
M  V30 54 O 1.299 1.5 0.0 0
M  V30 55 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 9 8 CFG=1
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 18 14
M  V30 18 1 19 16
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24 CFG=3
M  V30 24 1 19 25
M  V30 25 1 20 26
M  V30 26 1 22 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 26 32
M  V30 32 1 27 33
M  V30 33 2 28 34
M  V30 34 1 35 28
M  V30 35 1 31 36
M  V30 36 2 32 37
M  V30 37 1 32 38
M  V30 38 1 39 33
M  V30 39 1 40 35
M  V30 40 1 35 41 CFG=1
M  V30 41 2 36 42
M  V30 42 1 36 43
M  V30 43 1 38 44
M  V30 44 1 39 45 CFG=1
M  V30 45 1 40 46 CFG=1
M  V30 46 1 43 47
M  V30 47 1 44 48
M  V30 48 1 47 49
M  V30 49 2 48 50
M  V30 50 1 48 51
M  V30 51 1 49 52
M  V30 52 1 49 53
M  V30 53 2 53 54
M  V30 54 1 53 55
M  V30 55 1 4 6
M  V30 56 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 9 18 19 35 39 40)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
enqrCD@LGj\uGBnhRY[Xtzvp@`HHrQQEJJYJJYJQQXrJIPjKQSIEEQRsBagffYjjZjjjjjffjZjijZfAIDddcFYrhFH !BdjWMiTd}@eYVORWM@~xesQeBIetC{bWMI\tC{bY]aWPC{bWM_xz]abWMvd@fWPOnFTHC{bWMgXXv_@OnFiHesRY]@~xYPcraFTHfWQeBI\tZd`OnFiHesQjRFTHYP`On@~xZdbWMFTHZd`On

>  <Molecule Name>
BTM05559

>  <Molecule Name 2>
BTM05559

>  <InChI>
InChI=1S/C37H58N4O12S2/c1-19-9-8-12-37(7,52)28(55-18-25(34(49)39-16-30(44)45)41-29(43)11-10-24(38)35(50)51)14-26(20(2)13-23-17-54-22(4)40-23)53-31(46)15-27(42)36(5,6)33(48)21(3)32(19)47/h13,17,19,21,24-28,32,42,47,52H,8-12,14-16,18,38H2,1-7H3,(H,39,49)(H,41,43)(H,44,45)(H,50,51)/b20-13+/t19-,21+,24?,25?,26-,27-,28?,32-,37+/m0/s1

>  <InChiKey>
YOWJIESBMNTCBU-XULOPCLKSA-N

>  <SMILES>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@@](O)(C(C[C@H](O1)/C(/C)=C/C2=CSC(=N2)C)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C)C)O)C)=O)(C)C)O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C37H58N4O12S2

>  <Major_Isotope_Mass>
814.349265

>  <ALogP>
-1.4855

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05559

>  <Aromatic OH-glucuronidation>
GSH-conjugation of epoxide

>  <Reaction>
BTMR0222

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_SMILE>
C1(C[C@@H](C(C([C@@H]([C@H]([C@H](CCC[C@]2(O[C@H]2C[C@H](O1)/C(/C)=C/C3=CSC(=N3)C)C)C)O)C)=O)(C)C)O)=O

>  <Precursor_InChI>
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

>  <Precursor_InChIKey>
QXRSDHAAWVKZLJ-PVYNADRNSA-N

>  <Precursor_Major_Isotope_Mass>
507.2654

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 9.0932 -7.5 0.0 0
M  V30 2 C 7.7942 -6.75 0.0 0
M  V30 3 O 6.4951 -7.5 0.0 0
M  V30 4 C 7.7942 -5.25 0.0 0
M  V30 5 O 6.4951 -4.5 0.0 0
M  V30 6 C 9.0932 -4.5 0.0 0
M  V30 7 C 6.4951 -3.0 0.0 0
M  V30 8 O 10.3923 -5.2499 0.0 0
M  V30 9 C 9.0932 -3.0 0.0 0
M  V30 10 O 5.1961 -2.25 0.0 0
M  V30 11 C 7.7942 -2.25 0.0 0
M  V30 12 O 10.3923 -2.25 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 O 7.7942 -0.75 0.0 0
M  V30 15 C 6.4951 0.0 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 O 6.4951 1.4999 0.0 0
M  V30 18 N 2.598 -0.75 0.0 0
M  V30 19 C 7.7942 2.25 0.0 0
M  V30 20 C 2.598 -2.25 0.0 0
M  V30 21 C 9.0932 1.5 0.0 0
M  V30 22 C 7.7942 3.75 0.0 0
M  V30 23 C 3.8971 -3.0 0.0 0
M  V30 24 C 1.299 -3.0 0.0 0
M  V30 25 C 10.3923 2.25 0.0 0
M  V30 26 C 9.4051 0.0327 0.0 0
M  V30 27 C 9.0932 4.5 0.0 0
M  V30 28 N 11.507 1.2463 0.0 0
M  V30 29 C 10.3923 3.7499 0.0 0
M  V30 30 C 10.8969 -0.124 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 25 28
M  V30 28 2 25 29
M  V30 29 2 26 30
M  V30 30 1 9 11
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`TA@@Hm`DBNIMK@lbfbTTrVfRRbbbLPbbqvusUUUUUTEDPq@@@ !BbOq~@Hb}_c}H@`a}?`@HoWx?R@IH?M^}bKwW?Gx?u{vHo]\B_c?W_Wx@bKwWo]_|fY?W?MmK_`C_tP

>  <Molecule Name>
BTM05560

>  <Molecule Name 2>
BTM05560

>  <InChI>
InChI=1S/C20H28N2O8/c1-10(2)22-8-11(9-28-14-5-3-4-13-12(14)6-7-21-13)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h3-7,10-11,15-18,20-25H,8-9H2,1-2H3,(H,26,27)

>  <InChiKey>
DZDGVZYNAMIJIW-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC(OCC(OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)C)=C3C1NC=C3

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H28N2O8

>  <Major_Isotope_Mass>
424.184566

>  <ALogP>
-0.4956

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05560

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC(OCC(O)CNC(C)C)=C2C1NC=C2

>  <Precursor_InChI>
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

>  <Precursor_InChIKey>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1524

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -2.0 0.0 0
M  V30 2 O 2.098 -1.1339 0.0 0
M  V30 3 O 3.098 -2.866 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 O 1.732 -2.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 O 5.1961 -0.5 0.0 0
M  V30 10 N 2.598 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 6.0621 0.9999 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C 0.866 0.9999 0.0 0
M  V30 16 C 1.732 2.4999 0.0 0
M  V30 17 C 6.9282 1.4999 0.0 0
M  V30 18 C 5.319 1.6691 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 N 6.7202 2.4781 0.0 0
M  V30 21 C 7.7942 0.9999 0.0 0
M  V30 22 C 5.7257 2.5826 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 1 19 21
M  V30 23 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ff}QR@IY`cAA@BLddNbRRbbbLRRyjmUUPTQBTJT@@ !BraA@JWx?upJH_Wx?b@KW_Wx@_c~H@m]}bGu~@Ha}_c}ozgx?[zVH_QOG

>  <Molecule Name>
BTM05561

>  <Molecule Name 2>
BTM05561

>  <InChI>
InChI=1S/C14H20N2O5S/c1-10(2)16-8-11(21-22(17,18)19)9-20-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-16H,8-9H2,1-2H3,(H,17,18,19)

>  <InChiKey>
OFWKSRHQPIXATA-UHFFFAOYSA-N

>  <SMILES>
C=1C=CC(OCC(OS(O)(=O)=O)CNC(C)C)=C2C1NC=C2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20N2O5S

>  <Major_Isotope_Mass>
328.109293

>  <ALogP>
1.1003

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05561

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

>  <Precursor_SMILE>
C=1C=CC(OCC(O)CNC(C)C)=C2C1NC=C2

>  <Precursor_InChI>
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

>  <Precursor_InChIKey>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
248.1524

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 50 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -0.9378 -1.5124 0.0 0
M  V30 2 C 0.513 -1.1236 0.0 0
M  V30 3 C 0.9017 0.3272 0.0 0
M  V30 4 C 1.5751 -2.1857 0.0 0
M  V30 5 C 2.3526 0.7159 0.0 0
M  V30 6 C 3.026 -1.797 0.0 0
M  V30 7 C 3.4147 -0.3461 0.0 0 CFG=2
M  V30 8 C 2.7414 2.1668 0.0 0 CFG=2
M  V30 9 C 4.8656 0.0426 0.0 0 CFG=1
M  V30 10 C 4.4768 -1.4082 0.0 0
M  V30 11 C 4.1922 2.5556 0.0 0
M  V30 12 C 1.6793 3.2289 0.0 0
M  V30 13 C 5.9277 -1.0195 0.0 0 CFG=1
M  V30 14 C 5.2544 1.4934 0.0 0 CFG=1
M  V30 15 O 5.539 -2.4703 0.0 0
M  V30 16 C 7.3045 -0.6098 0.0 0
M  V30 17 C 6.7052 1.8822 0.0 0 CFG=1
M  V30 18 C 7.7674 0.8201 0.0 0 CFG=1
M  V30 19 C 7.3872 3.2205 0.0 0
M  V30 20 C 9.1057 1.502 0.0 0 CFG=1
M  V30 21 C 8.8503 -0.3363 0.0 0
M  V30 22 C 8.8707 2.9856 0.0 0
M  V30 23 O 10.444 0.8201 0.0 0
M  V30 24 C 9.2279 0.1143 0.0 0
M  V30 25 C 11.7038 1.6382 0.0 0
M  V30 26 O 10.4065 -0.751 0.0 0
M  V30 27 C 7.9531 -0.7928 0.0 0
M  V30 28 O 13.0421 0.9562 0.0 0
M  V30 29 C 11.6252 3.1382 0.0 0
M  V30 30 O 7.8049 -2.253 0.0 0
M  V30 31 C 14.3019 1.7743 0.0 0
M  V30 32 O 10.2868 3.8201 0.0 0
M  V30 33 C 12.8849 3.9562 0.0 0
M  V30 34 C 9.1057 -3.0041 0.0 0
M  V30 35 C 15.6402 1.0924 0.0 0
M  V30 36 C 14.2232 3.2743 0.0 0
M  V30 37 O 12.8063 5.4562 0.0 0
M  V30 38 O 10.4065 -2.253 0.0 0
M  V30 39 C 9.1057 -4.5061 0.0 0
M  V30 40 O 15.7188 -0.4075 0.0 0
M  V30 41 O 16.8999 1.9105 0.0 0
M  V30 42 O 15.483 4.0924 0.0 0
M  V30 43 C 10.4065 -5.2572 0.0 0
M  V30 44 C 10.4065 -6.7592 0.0 0
M  V30 45 O 9.1057 -7.5102 0.0 0
M  V30 46 O 11.7073 -7.5102 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 7 5
M  V30 7 1 8 5
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 1 13 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 17 14
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=3
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24 CFG=3
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 1 28 31
M  V30 31 1 29 32
M  V30 32 1 29 33
M  V30 33 1 30 34
M  V30 34 1 31 35
M  V30 35 1 31 36
M  V30 36 1 33 37
M  V30 37 2 34 38
M  V30 38 1 34 39
M  V30 39 2 35 40
M  V30 40 1 35 41
M  V30 41 1 36 42
M  V30 42 1 39 43
M  V30 43 1 43 44
M  V30 44 2 44 45
M  V30 45 1 44 46
M  V30 46 1 6 7
M  V30 47 1 14 11 CFG=1
M  V30 48 1 17 18
M  V30 49 1 20 22
M  V30 50 1 33 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 8 9 13 14 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egTpG@@@GFimkobZ^QYS[\bbRfbbebrTRaTTrTRfTTQjeCBe`TVUPNKRuUUUUUSUUUSMTuUBLKaBPrVPJQSJ@@ !BFyH[sWyhFyH[dgyhF|t[dgyhFyI~YwyhF|tddanRFyH[sX_yawjQZCvTX`@[doOp_f`[s^^QJo`[dcuTZLz}eAoMYyDj~Bkx_f\[daV{OUP}UAoMFyI~ZAoM

>  <Molecule Name>
BTM05562

>  <Molecule Name 2>
BTM05562

>  <InChI>
InChI=1S/C32H42O14/c1-14-10-16-17-7-9-32(20(35)13-44-22(38)5-4-21(36)37,46-29-26(41)24(39)25(40)27(45-29)28(42)43)31(17,3)12-19(34)23(16)30(2)8-6-15(33)11-18(14)30/h6,8,11,14,16-17,19,23-27,29,34,39-41H,4-5,7,9-10,12-13H2,1-3H3,(H,36,37)(H,42,43)/t14-,16-,17-,19-,23+,24?,25?,26?,27?,29?,30-,31-,32-/m0/s1

>  <InChiKey>
QQCZRWQLNGMASQ-LTTLVPAKSA-N

>  <SMILES>
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@@H]3[C@@H]2[C@H](C[C@@]4([C@](C(=O)COC(CCC(=O)O)=O)(OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@H]43)C)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C32H42O14

>  <Major_Isotope_Mass>
650.257456

>  <ALogP>
-2.4256

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05562

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMBXEJJVJRTNOW-XYMSELFBSA-N

>  <Precursor_SMILE>
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@@H]3[C@@H]2[C@H](C[C@@]4([C@](C(=O)COC(CCC(=O)O)=O)(O)CC[C@H]43)C)O)C)C

>  <Precursor_InChI>
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1

>  <Precursor_InChIKey>
IMBXEJJVJRTNOW-XYMSELFBSA-N

>  <Precursor_Major_Isotope_Mass>
474.2253

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 20.2821 -9.8472 0.0 0
M  V30 2 C 19.2757 -8.7294 0.0 0
M  V30 3 C 17.8044 -9.0421 0.0 0
M  V30 4 C 19.7405 -7.2988 0.0 0
M  V30 5 C 16.7979 -7.9243 0.0 0
M  V30 6 C 18.734 -6.181 0.0 0
M  V30 7 C 17.2627 -6.4937 0.0 0 CFG=2
M  V30 8 C 15.3266 -8.237 0.0 0 CFG=2
M  V30 9 C 16.2562 -5.3759 0.0 0 CFG=1
M  V30 10 C 17.7275 -5.0632 0.0 0
M  V30 11 C 14.3201 -7.1192 0.0 0
M  V30 12 C 14.8618 -9.6676 0.0 0
M  V30 13 C 16.721 -3.9454 0.0 0 CFG=1
M  V30 14 C 14.7849 -5.6887 0.0 0 CFG=1
M  V30 15 O 18.1923 -3.6327 0.0 0
M  V30 16 C 15.7145 -2.8276 0.0 0
M  V30 17 C 13.7784 -4.5709 0.0 0 CFG=1
M  V30 18 C 14.2433 -3.1403 0.0 0 CFG=1
M  V30 19 C 12.2743 -4.5709 0.0 0
M  V30 20 C 13.0264 -2.2562 0.0 0 CFG=1
M  V30 21 C 14.6764 -1.7299 0.0 0
M  V30 22 C 11.8095 -3.1403 0.0 0
M  V30 23 O 14.1257 -1.4516 0.0 0
M  V30 24 C 13.0264 -0.752 0.0 0
M  V30 25 O 14.329 0.0 0.0 0
M  V30 26 C 11.7237 0.0 0.0 0
M  V30 27 O 10.4211 -0.752 0.0 0
M  V30 28 C 9.1184 0.0 0.0 0
M  V30 29 O 9.1184 1.5041 0.0 0
M  V30 30 C 7.8158 -0.752 0.0 0
M  V30 31 C 6.5132 0.0 0.0 0
M  V30 32 C 5.2105 -0.752 0.0 0
M  V30 33 O 5.2105 -2.2562 0.0 0
M  V30 34 N 3.9079 0.0 0.0 0
M  V30 35 C 2.6052 -0.752 0.0 0
M  V30 36 C 1.3026 0.0 0.0 0
M  V30 37 O 1.3026 1.5041 0.0 0
M  V30 38 O 0.0 -0.752 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 2 4 6
M  V30 6 1 7 5
M  V30 7 1 8 5
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 8 12 CFG=1
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 9
M  V30 14 1 13 15 CFG=3
M  V30 15 1 13 16
M  V30 16 1 17 14
M  V30 17 1 18 16
M  V30 18 1 17 19 CFG=3
M  V30 19 1 20 18
M  V30 20 1 18 21 CFG=3
M  V30 21 1 19 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 20 24
M  V30 24 2 24 25
M  V30 25 1 24 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 30 31
M  V30 31 1 31 32
M  V30 32 2 32 33
M  V30 33 1 32 34
M  V30 34 1 34 35
M  V30 35 1 35 36
M  V30 36 2 36 37
M  V30 37 1 36 38
M  V30 38 1 6 7
M  V30 39 1 14 11 CFG=1
M  V30 40 1 17 18
M  V30 41 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 7 8 9 13 14 17 18 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYXI@@HPGFaec`RZ\bbRfbbebrTRefRfRfReCBe`TVUSRuUUUUUMSTuMUBLKaBPrVPJQSJ@@ !Bw]k]aWx\w]k]vgx\wXW]vgx\w]i~Hwx\wXVBvmwZw]k]aPLi@qZusQTbX`C]vmvE_as]vgx\`mk]vgx\w]k]aWx\w]i~GHKZw]h

>  <Molecule Name>
BTM05563

>  <Molecule Name 2>
BTM05563

>  <InChI>
InChI=1S/C28H37NO9/c1-15-10-17-18-7-9-28(37,21(32)14-38-24(36)5-4-22(33)29-13-23(34)35)27(18,3)12-20(31)25(17)26(2)8-6-16(30)11-19(15)26/h6,8,11,15,17-18,20,25,31,37H,4-5,7,9-10,12-14H2,1-3H3,(H,29,33)(H,34,35)/t15-,17-,18-,20-,25+,26-,27-,28-/m0/s1

>  <InChiKey>
JKSATPSSATWRLH-VBJLRGOESA-N

>  <SMILES>
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@@H]3[C@@H]2[C@H](C[C@@]4([C@](C(=O)COC(CCC(=O)NCC(O)=O)=O)(O)CC[C@H]43)C)O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H37NO9

>  <Major_Isotope_Mass>
531.246832

>  <ALogP>
-1.6175

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05563

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
IMBXEJJVJRTNOW-XYMSELFBSA-N

>  <Precursor_SMILE>
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@@H]3[C@@H]2[C@H](C[C@@]4([C@](C(=O)COC(CCC(=O)O)=O)(O)CC[C@H]43)C)O)C)C

>  <Precursor_InChI>
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1

>  <Precursor_InChIKey>
IMBXEJJVJRTNOW-XYMSELFBSA-N

>  <Precursor_Major_Isotope_Mass>
474.2253

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 22.0836 0.0 0.0 0
M  V30 2 C 20.7846 -0.75 0.0 0
M  V30 3 C 19.4855 0.0 0.0 0
M  V30 4 N 18.1865 -0.75 0.0 0
M  V30 5 C 16.8874 0.0 0.0 0
M  V30 6 O 16.8874 1.5 0.0 0
M  V30 7 N 15.5884 -0.75 0.0 0
M  V30 8 N 15.5884 -2.2499 0.0 0
M  V30 9 C 14.2894 0.0 0.0 0
M  V30 10 O 16.8874 -2.9999 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 S 11.6913 0.0 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 7.7942 2.25 0.0 0
M  V30 19 N 10.3923 2.25 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 10.3923 3.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 12.9903 3.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooXI@LLxyNzRcfZ{oADZBLbRTtRrRbTTvRTTljfijjfZjZf@@ !Bb@JH_X`BbGu~Oxc|_`BH_]\BbOrH_X`BbGvH@gx?bGwW_Xa}_c~H?Gx?bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM05564

>  <Molecule Name 2>
BTM05564

>  <InChI>
InChI=1S/C15H25ClN6O8S/c16-3-4-18-15(29)22(21-30)5-6-31-8-10(13(26)19-7-12(24)25)20-11(23)2-1-9(17)14(27)28/h9-10H,1-8,17H2,(H,18,29)(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
HLVHZOPFIKQXAM-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)NCCCl)(N=O)CCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25ClN6O8S

>  <Major_Isotope_Mass>
484.11431

>  <ALogP>
-2.1056

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05564

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(=O)NCCCl)(N=O)CCCl

>  <Precursor_InChI>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

>  <Precursor_InChIKey>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 22.0836 0.0 0.0 0
M  V30 2 C 20.7846 -0.75 0.0 0
M  V30 3 C 19.4855 0.0 0.0 0
M  V30 4 N 18.1865 -0.75 0.0 0
M  V30 5 N 18.1865 -2.2499 0.0 0
M  V30 6 C 16.8874 0.0 0.0 0
M  V30 7 O 19.4855 -2.9999 0.0 0
M  V30 8 O 16.8874 1.5 0.0 0
M  V30 9 N 15.5884 -0.75 0.0 0
M  V30 10 C 14.2894 0.0 0.0 0
M  V30 11 C 12.9903 -0.75 0.0 0
M  V30 12 S 11.6913 0.0 0.0 0
M  V30 13 C 10.3923 -0.75 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 N 7.7942 -0.75 0.0 0
M  V30 16 C 9.0932 1.5 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 O 7.7942 2.25 0.0 0
M  V30 19 N 10.3923 2.25 0.0 0
M  V30 20 O 6.4951 1.5 0.0 0
M  V30 21 C 5.1961 -0.75 0.0 0
M  V30 22 C 10.3923 3.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 11.6913 4.5 0.0 0
M  V30 25 C 2.598 -0.75 0.0 0
M  V30 26 O 12.9903 3.75 0.0 0
M  V30 27 O 11.6913 6.0 0.0 0
M  V30 28 N 2.598 -2.25 0.0 0
M  V30 29 C 1.299 0.0 0.0 0
M  V30 30 O 1.299 1.5 0.0 0
M  V30 31 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 2 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 2 29 30
M  V30 30 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fooXI@LDDyNv\cfZ{oADZBLbRbTJRRbTTvRTTljiZjjfZjZf@@ !Bb@JH_X`B_`BH_]_|_c~H?Ha}bOrH_X`BbGvH@gx?bGwW_Xa}_c~H?Gx?bGvH_Xc|b@I~Owx@bGu~Ox`B

>  <Molecule Name>
BTM05565

>  <Molecule Name 2>
BTM05565

>  <InChI>
InChI=1S/C15H25ClN6O8S/c16-3-5-22(21-30)15(29)18-4-6-31-8-10(13(26)19-7-12(24)25)20-11(23)2-1-9(17)14(27)28/h9-10H,1-8,17H2,(H,18,29)(H,19,26)(H,20,23)(H,24,25)(H,27,28)

>  <InChiKey>
OISVEJDRCMSWOB-UHFFFAOYSA-N

>  <SMILES>
N(C(=O)NCCSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(N=O)CCCl

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H25ClN6O8S

>  <Major_Isotope_Mass>
484.11431

>  <ALogP>
-2.1056

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05565

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

>  <Precursor_SMILE>
N(C(=O)NCCCl)(N=O)CCCl

>  <Precursor_InChI>
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

>  <Precursor_InChIKey>
DLGOEMSEDOSKAD-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
213.0071

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5051 2.8204 0.0 0
M  V30 2 C 3.4997 2.9249 0.0 0
M  V30 3 N 4.0874 2.1159 0.0 0
M  V30 4 N 3.9064 3.8385 0.0 0
M  V30 5 C 5.082 2.2205 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 7 C 4.9009 3.943 0.0 0
M  V30 8 C 5.4887 3.134 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0
M  V30 11 O 5.3076 4.8566 0.0 0
M  V30 12 C 6.4832 3.2385 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 C 3.5116 -0.4067 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 O -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C -1.732 -0.4999 0.0 0
M  V30 21 O 0.866 -2.0 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -2.598 0.0 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 25 O -0.866 -2.9999 0.0 0
M  V30 26 O -2.598 1.0 0.0 0
M  V30 27 O -3.4641 -0.4999 0.0 0
M  V30 28 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 2 10 14
M  V30 14 1 13 15 CFG=1
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 7 8
M  V30 29 1 13 14
M  V30 30 1 22 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 6 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcoPh@DX@IWheGM^|bbbRbRQrTRbfTSNFmWkUSSSUUUSURJHt@@ !B_`CW?Hc|_`CWoWx@bOrOTmE_bOq~@Hl{gqg_cnLgwxzSittpwtzlFK}Nxr]MLDtpT`?_Sm}N

>  <Molecule Name>
BTM05566

>  <Molecule Name 2>
BTM05566

>  <InChI>
InChI=1S/C16H20N2O10/c1-6-4-18(16(25)17-13(6)22)8-3-2-7(27-8)5-26-15-11(21)9(19)10(20)12(28-15)14(23)24/h2-4,7-12,15,19-21H,5H2,1H3,(H,23,24)(H,17,22,25)/t7-,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
OMYGFARMZNCWPN-VPMGNVCYSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H](C=C2)COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O10

>  <Major_Isotope_Mass>
400.111795

>  <ALogP>
-0.6594

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05566

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNKLLVCARDGLGL-JGVFFNPUSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H](C=C2)CO

>  <Precursor_InChI>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

>  <Precursor_InChIKey>
XNKLLVCARDGLGL-JGVFFNPUSA-N

>  <Precursor_Major_Isotope_Mass>
224.0797

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 C -1.0826 -1.7024 0.0 0
M  V30 12 N -2.5771 -0.7318 0.0 0
M  V30 13 C -2.9839 0.1816 0.0 0
M  V30 14 C -3.1649 -1.5408 0.0 0
M  V30 15 O -2.3961 0.9906 0.0 0
M  V30 16 N -3.9784 0.2861 0.0 0
M  V30 17 C -4.1595 -1.4363 0.0 0
M  V30 18 C -4.5662 -0.5228 0.0 0
M  V30 19 C -4.7472 -2.2453 0.0 0
M  V30 20 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 10 12 CFG=3
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 10 11
M  V30 21 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 7 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbuQr@M^`cANNr@HrRPyQIZJKIRTFJuUSTsSRFRR@@ !BxP@`~eJOwxz@tUJOPNf}Ux{_UMnHoWx?bOsWoXb}bKvH?Hc|bKt

>  <Molecule Name>
BTM05567

>  <Molecule Name 2>
BTM05567

>  <InChI>
InChI=1S/C10H12N2O7S/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H,15,16,17)/t7-,8+/m0/s1

>  <InChiKey>
YYVGZEZWNINZSR-JGVFFNPUSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H](C=C2)COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H12N2O7S

>  <Major_Isotope_Mass>
304.036522

>  <ALogP>
0.9365

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05567

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XNKLLVCARDGLGL-JGVFFNPUSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H](C=C2)CO

>  <Precursor_InChI>
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

>  <Precursor_InChIKey>
XNKLLVCARDGLGL-JGVFFNPUSA-N

>  <Precursor_Major_Isotope_Mass>
224.0797

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -3.5 0.0 0
M  V30 2 C 2.598 -3.0 0.0 0
M  V30 3 C 2.598 -2.0 0.0 0
M  V30 4 C 3.4641 -3.5 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 C 4.3301 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 S 5.1961 -1.4999 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 4.3301 0.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 N 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -3.4999 0.0 0
M  V30 28 C -3.4641 -4.4999 0.0 0
M  V30 29 O -4.3301 -4.9999 0.0 0
M  V30 30 C -2.598 -4.9999 0.0 0
M  V30 31 C -4.3301 -5.9999 0.0 0
M  V30 32 O -1.732 -4.5 0.0 0
M  V30 33 C -2.598 -5.9999 0.0 0
M  V30 34 C -5.1961 -6.4999 0.0 0
M  V30 35 C -3.4641 -6.4999 0.0 0
M  V30 36 O -1.732 -6.5 0.0 0
M  V30 37 O -6.0621 -5.9999 0.0 0
M  V30 38 O -5.1961 -7.4999 0.0 0
M  V30 39 O -3.4641 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 1 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 1 30 32
M  V30 32 1 30 33
M  V30 33 1 31 34
M  V30 34 1 31 35
M  V30 35 1 33 36
M  V30 36 2 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 6 7
M  V30 40 2 10 12
M  V30 41 1 16 18
M  V30 42 1 23 24
M  V30 43 1 33 35
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
en]TND@DnecolRZVPH`PHRYVvUU_e]UefvZFIMOHfn`TX@JfHHjjjjjjZ@hBBQ@ !Be{vW@gy_ewvWOWzoitJgWZ]]_dBgPi_|rOrW_Y\}_dBW@l`BrKu~PLc|rOq~PL`B_dCH?Gy@U?ph@gy@RCw~@E\BJ@KH?I^}_dC~P@

>  <Molecule Name>
BTM05568

>  <Molecule Name 2>
BTM05568

>  <InChI>
InChI=1S/C28H33ClN2O7S/c29-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)39-22)5-3-9-30-10-12-31(13-11-30)14-15-37-28-25(34)23(32)24(33)26(38-28)27(35)36/h1-2,4-8,16,23-26,28,32-34H,3,9-15H2,(H,35,36)/b18-5-

>  <InChiKey>
RJMCUVYLPMXJJD-DVZOWYKESA-N

>  <SMILES>
O(CCN1CCN(CC/C=C\2/C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1)C5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C28H33ClN2O7S

>  <Major_Isotope_Mass>
576.1697

>  <ALogP>
2.6702

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05568

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFPIAZLQTJBIFN-DVZOWYKESA-N

>  <Precursor_SMILE>
OCCN1CCN(CC/C=C\2/C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

>  <Precursor_InChI>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

>  <Precursor_InChIKey>
WFPIAZLQTJBIFN-DVZOWYKESA-N

>  <Precursor_Major_Isotope_Mass>
400.1376

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -3.5 0.0 0
M  V30 2 C 2.598 -3.0 0.0 0
M  V30 3 C 2.598 -2.0 0.0 0
M  V30 4 C 3.4641 -3.5 0.0 0
M  V30 5 C 3.4641 -1.4999 0.0 0
M  V30 6 C 4.3301 -2.9999 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 S 5.1961 -1.4999 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 5.1961 -0.4999 0.0 0
M  V30 13 C 4.3301 0.9999 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 1.5 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 6.0621 1.0 0.0 0
M  V30 19 N 0.0 -0.5 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 N -1.732 -1.4999 0.0 0
M  V30 25 C -2.598 -1.9999 0.0 0
M  V30 26 C -2.598 -2.9999 0.0 0
M  V30 27 O -3.4641 -3.4999 0.0 0
M  V30 28 S -3.4641 -4.4999 0.0 0
M  V30 29 O -4.4641 -4.4999 0.0 0
M  V30 30 O -2.4641 -4.4999 0.0 0
M  V30 31 O -3.4641 -5.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 17 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 26 27
M  V30 27 1 27 28
M  V30 28 2 28 29
M  V30 29 2 28 30
M  V30 30 1 28 31
M  V30 31 1 6 7
M  V30 32 2 10 12
M  V30 33 1 16 18
M  V30 34 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eodTBL@Dneckg`H`PHvBDfUmeUWyWUZhXdt|bZz`@jX`bjjjV@`HID !BuwwW@gx?UwwWoW{oyxKgw^_]_`Cg`e]|b@IW_]^}_`CW@hc|bKu~@Hc|bOq~@Hc|_`BH@gx@WrfUDH`B

>  <Molecule Name>
BTM05569

>  <Molecule Name 2>
BTM05569

>  <InChI>
InChI=1S/C22H25ClN2O4S2/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-24-10-12-25(13-11-24)14-15-29-31(26,27)28/h1-2,4-8,16H,3,9-15H2,(H,26,27,28)/b18-5-

>  <InChiKey>
YNZSXDZHJJXRLV-DVZOWYKESA-N

>  <SMILES>
O(CCN1CCN(CC/C=C\2/C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1)S(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H25ClN2O4S2

>  <Major_Isotope_Mass>
480.094427

>  <ALogP>
4.2661

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05569

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
WFPIAZLQTJBIFN-DVZOWYKESA-N

>  <Precursor_SMILE>
OCCN1CCN(CC/C=C\2/C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

>  <Precursor_InChI>
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

>  <Precursor_InChIKey>
WFPIAZLQTJBIFN-DVZOWYKESA-N

>  <Precursor_Major_Isotope_Mass>
400.1376

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.4898 3.8279 0.0 0
M  V30 2 O 7.9164 3.3644 0.0 0
M  V30 3 O 6.0263 2.4014 0.0 0
M  V30 4 O 6.9533 5.2545 0.0 0
M  V30 5 O 5.0632 4.2915 0.0 0
M  V30 6 C 7.03 1.2866 0.0 0
M  V30 7 C 6.5664 -0.1398 0.0 0
M  V30 8 C 8.4972 1.5985 0.0 0
M  V30 9 C 7.5701 -1.2546 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 9.5009 0.4838 0.0 0
M  V30 12 N 6.8201 -2.5536 0.0 0
M  V30 13 C 9.0373 -0.9427 0.0 0
M  V30 14 C 5.3529 -2.2417 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 N 1.299 0.0 0.0 0 CHG=1
M  V30 18 C 0.0 -0.75 0.0 0
M  V30 19 C 2.049 1.299 0.0 0
M  V30 20 C 0.549 1.299 0.0 0
M  V30 21 O 0.0 -2.25 0.0 0
M  V30 22 C -1.299 0.0 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 O -1.299 1.5 0.0 0
M  V30 25 C -2.598 -0.75 0.0 0
M  V30 26 C -1.299 -4.5 0.0 0
M  V30 27 C -2.598 -2.25 0.0 0
M  V30 28 O -3.8971 0.0 0.0 0
M  V30 29 O 0.0 -5.25 0.0 0
M  V30 30 O -2.598 -5.25 0.0 0
M  V30 31 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 11 13
M  V30 32 1 12 14
M  V30 33 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohTEHHM@hDLBBnmckg`O@J\ddqbbTTZTbaTTrbTLtlFVZhBHZjjjjZJ@@@ !Bk`B@cdvOG?hlIxBNSX|lIzrXKB]`zdvOXJVeXERDiVB@Mi|fW`ArdHrG`CYusx@v\iBLaxrG`C[SvH@v

>  <Molecule Name>
BTM05570

>  <Molecule Name 2>
BTM05570

>  <InChI>
InChI=1S/C18H25N2O10P/c1-20(2,17-15(23)13(21)14(22)16(29-17)18(24)25)7-6-9-8-19-10-4-3-5-11(12(9)10)30-31(26,27)28/h3-5,8,13-17,19,21-23H,6-7H2,1-2H3,(H2-,24,25,26,27,28)/p+1

>  <InChiKey>
QEIIYLZYDCVAFG-UHFFFAOYSA-O

>  <SMILES>
C12=C(NC=C1CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O)C=CC=C2OP(=O)(O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26N2O10P

>  <Major_Isotope_Mass>
461.132507

>  <ALogP>
-1.5025

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05570

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
QVDSEJDULKLHCG-UHFFFAOYSA-N

>  <Precursor_SMILE>
C12=C(NC=C1CCN(C)C)C=CC=C2OP(=O)(O)O

>  <Precursor_InChI>
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

>  <Precursor_InChIKey>
QVDSEJDULKLHCG-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
284.0925

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 0.0 0.0 0
M  V30 2 C 8.6602 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 O 9.5262 0.0 0.0 0
M  V30 5 C 8.6602 -1.4999 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 9.5262 0.9999 0.0 0
M  V30 8 F 9.6602 -1.5 0.0 0
M  V30 9 F 8.6602 -2.5 0.0 0
M  V30 10 F 7.6602 -1.4999 0.0 0
M  V30 11 N 5.1961 -0.5 0.0 0
M  V30 12 C 6.0621 1.0 0.0 0
M  V30 13 F 10.3923 1.4999 0.0 0
M  V30 14 F 8.6602 1.4999 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 O 5.1961 1.5 0.0 0
M  V30 17 N 6.9282 1.5 0.0 0
M  V30 18 O 4.3301 1.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 6.9282 2.5 0.0 0
M  V30 21 C 2.598 0.0 0.0 0
M  V30 22 C 7.7942 3.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 O 8.6602 2.5 0.0 0
M  V30 25 O 7.7942 4.0 0.0 0
M  V30 26 N 1.732 -1.5 0.0 0
M  V30 27 C 0.866 0.0 0.0 0
M  V30 28 O 0.866 1.0 0.0 0
M  V30 29 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 7 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 2 27 28
M  V30 28 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkgqq`EAgct^cv\@QrPEHRdCREiCIEDeHhiUCMdeEKJjjjjYjijX@@ !BupJH@m^}_`BHo]_|u?sJDD@ibOq~O}^}_`BHoXb}u{u~Ox`B_c~Ho]^}b@KW@gx?_`BHoWx?b@H

>  <Molecule Name>
BTM05571

>  <Molecule Name 2>
BTM05571

>  <InChI>
InChI=1S/C13H18F5N3O7S/c14-12(15)28-11(13(16,17)18)29-4-6(9(25)20-3-8(23)24)21-7(22)2-1-5(19)10(26)27/h5-6,11-12H,1-4,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)

>  <InChiKey>
OYTJRYAUWOWNGU-UHFFFAOYSA-N

>  <SMILES>
FC(C(OC(F)F)SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)(F)F

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C13H18F5N3O7S

>  <Major_Isotope_Mass>
455.078562

>  <ALogP>
-0.6657

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05571

>  <Aromatic OH-glucuronidation>
GSH-conjugation of organohalide

>  <Reaction>
BTMR0224

>  <Enzyme(s)>
EC 2.5.1.18

>  <Biosystem>
HUMAN

>  <Precursor_ID>
PIWKPBJCKXDKJR-UHFFFAOYSA-N

>  <Precursor_SMILE>
FC(C(OC(F)F)Cl)(F)F

>  <Precursor_InChI>
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

>  <Precursor_InChIKey>
PIWKPBJCKXDKJR-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
183.9714

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2214 -5.2755 0.0 0
M  V30 2 C 3.9161 -4.5219 0.0 0
M  V30 3 O 2.6107 -5.2755 0.0 0
M  V30 4 C 3.9161 -3.0146 0.0 0
M  V30 5 O 2.7182 -2.15 0.0 0
M  V30 6 C 5.2214 -2.2609 0.0 0
M  V30 7 C 2.6107 -0.7536 0.0 0
M  V30 8 O 6.5268 -3.0146 0.0 0
M  V30 9 C 5.2214 -0.7536 0.0 0
M  V30 10 O 1.2907 -0.1344 0.0 0
M  V30 11 C 3.9161 0.0 0.0 0
M  V30 12 O 6.5268 0.0 0.0 0
M  V30 13 C 0.0 -0.7536 0.0 0 CFG=1
M  V30 14 O 3.9161 1.5073 0.0 0
M  V30 15 C 1.2641 -1.5745 0.0 0
M  V30 16 C -0.0788 0.7515 0.0 0 CFG=2
M  V30 17 C -1.4071 -1.2938 0.0 0
M  V30 18 C 2.3726 -2.6495 0.0 0
M  V30 19 C -1.5348 1.1417 0.0 0 CFG=1
M  V30 20 C 0.9869 1.8174 0.0 0
M  V30 21 C 1.3574 0.4803 0.0 0
M  V30 22 C -2.3557 -0.1224 0.0 0
M  V30 23 C -1.9249 2.5976 0.0 0 CFG=1
M  V30 24 C 0.5968 3.2733 0.0 0
M  V30 25 C -0.8591 3.6634 0.0 0 CFG=2
M  V30 26 C -3.3809 2.9877 0.0 0
M  V30 27 C -1.2492 5.1194 0.0 0 CFG=2
M  V30 28 C -3.771 4.4437 0.0 0
M  V30 29 C -2.7052 5.5095 0.0 0
M  V30 30 C -0.1834 6.1852 0.0 0
M  V30 31 C -3.0953 6.9655 0.0 0
M  V30 32 C -0.5735 7.6412 0.0 0
M  V30 33 C -2.0294 8.0313 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 13 17
M  V30 17 3 15 18
M  V30 18 1 19 16
M  V30 19 1 16 20
M  V30 20 1 16 21 CFG=1
M  V30 21 1 17 22
M  V30 22 1 23 19
M  V30 23 1 20 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 27 25
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 1 27 30 CFG=3
M  V30 30 2 29 31
M  V30 31 1 30 32
M  V30 32 1 31 33
M  V30 33 1 9 11
M  V30 34 1 19 22 CFG=1
M  V30 35 1 25 24 CFG=1
M  V30 36 1 28 29
M  V30 37 1 32 33
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 13 16 19 23 25 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehZPN@@@DBNIMKLbfbTTrVdrdVQfRfRDTRjzFvN~AZjjjjnjjjijjfCIxdhuAdl`@ !BJk`}EBaN@bljnLcNoQPhS`HkJk`jnFu?JDy[diayORm[dgxWQIJQJ@HkQLuDsTRR_a]DsTSM_a]DddSMQLuDd`

>  <Molecule Name>
BTM05572

>  <Molecule Name 2>
BTM05572

>  <InChI>
InChI=1S/C26H36O7/c1-3-26(33-24-21(29)19(27)20(28)22(32-24)23(30)31)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-25(18,26)2/h1,6,15-22,24,27-29H,4-5,7-13H2,2H3,(H,30,31)/t15-,16+,17+,18-,19?,20?,21?,22?,24?,25-,26+/m0/s1

>  <InChiKey>
RKFJJPKZQCGMRT-SJOVGWEKSA-N

>  <SMILES>
C1C=2[C@@H]([C@@H]3[C@@H](C1)[C@H]4[C@](CC3)([C@](CC4)(C#C)OC5OC(C(C(C5O)O)O)C(O)=O)C)CCCC2

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H36O7

>  <Major_Isotope_Mass>
460.246103

>  <ALogP>
-0.391

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05572

>  <Aromatic OH-glucuronidation>
17-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0163

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
21478

>  <Precursor_SMILE>
C1C=2[C@@H]([C@@H]3[C@@H](C1)[C@H]4[C@](CC3)([C@](CC4)(C#C)O)C)CCCC2

>  <Precursor_InChI>
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20+/m0/s1

>  <Precursor_InChIKey>
YNVGQYHLRCDXFQ-JBKQDOAHSA-N

>  <Precursor_Major_Isotope_Mass>
284.214

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 N 3.4641 2.4999 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 1.732 -1.5 0.0 0
M  V30 11 I 3.4641 -1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 4.3301 2.9999 0.0 0
M  V30 14 I 5.1961 1.5 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 O 5.1961 2.4999 0.0 0
M  V30 19 C 4.3301 3.9999 0.0 0
M  V30 20 O 6.0621 0.0 0.0 0
M  V30 21 O 5.1961 -1.5 0.0 0
M  V30 22 C 6.0621 -2.0 0.0 0
M  V30 23 O 6.0621 -3.0 0.0 0
M  V30 24 C 6.9282 -1.5 0.0 0
M  V30 25 C 6.9282 -3.5 0.0 0
M  V30 26 O 6.9282 -0.5 0.0 0
M  V30 27 C 7.7942 -2.0 0.0 0
M  V30 28 C 6.9282 -4.5 0.0 0
M  V30 29 C 7.7942 -3.0 0.0 0
M  V30 30 O 8.6602 -1.5 0.0 0
M  V30 31 O 6.0621 -5.0 0.0 0
M  V30 32 O 7.7942 -5.0 0.0 0
M  V30 33 O 8.6602 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 8 12
M  V30 34 1 27 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ehTTEL@BFGHlbfikgo`PJqRllkLbbbbbbRaTljbTTrbxtVN`bJbffZjjih`@@ !Bu?q~@M^}b@KW?Gx?u?rH_Wx@_`CWoXa}u{u~Ox`Bu?rH@gx?u{u~@M_|m{u~`M\BbOrw?M^}_hA~@Gx?upKW?@

>  <Molecule Name>
BTM05573

>  <Molecule Name 2>
BTM05573

>  <InChI>
InChI=1S/C18H19I3N2O10/c1-4(24)22-10-7(19)6(8(20)11(9(10)21)23(3)5(2)25)17(31)33-18-14(28)12(26)13(27)15(32-18)16(29)30/h12-15,18,26-28H,1-3H3,(H,22,24)(H,29,30)

>  <InChiKey>
ADJKDLJFJNXQSF-UHFFFAOYSA-N

>  <SMILES>
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(OC2OC(C(O)C(O)C2O)C(O)=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19I3N2O10

>  <Major_Isotope_Mass>
803.817389

>  <ALogP>
0.5634

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05573

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(O)=O

>  <Precursor_InChI>
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

>  <Precursor_InChIKey>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
627.7853

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 I 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 N 5.1961 2.4999 0.0 0
M  V30 6 C 4.3301 0.9999 0.0 0
M  V30 7 N 6.9282 -0.5 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 4.3301 3.0 0.0 0
M  V30 11 I 3.4641 1.5 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 6.9282 -1.5 0.0 0
M  V30 14 I 5.1961 -1.5 0.0 0
M  V30 15 O 6.9282 2.4999 0.0 0
M  V30 16 C 6.0621 3.9999 0.0 0
M  V30 17 C 3.4641 -0.5 0.0 0
M  V30 18 O 6.0621 -2.0 0.0 0
M  V30 19 C 7.7942 -2.0 0.0 0
M  V30 20 O 3.4641 -1.5 0.0 0
M  V30 21 N 2.598 0.0 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 O 0.866 1.0 0.0 0
M  V30 25 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 17 20
M  V30 20 1 17 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 8 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fisqS@BLJzN^cAVJkKUfQQQQQQIPjVUJ\uADUEMLuL@@@ !B_c?WoXb}u?q~Oxc|_c?WoWx@uwvHoXb}bGu~O}_|_c}~Oxc|u{vHoWx?bKvH?Gx?

>  <Molecule Name>
BTM05574

>  <Molecule Name 2>
BTM05574

>  <InChI>
InChI=1S/C14H14I3N3O5/c1-5(21)19-12-9(15)8(14(25)18-4-7(23)24)10(16)13(11(12)17)20(3)6(2)22/h4H2,1-3H3,(H,18,25)(H,19,21)(H,23,24)

>  <InChiKey>
RJOUBUZLKLWMAK-UHFFFAOYSA-N

>  <SMILES>
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(=O)NCC(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H14I3N3O5

>  <Major_Isotope_Mass>
684.806765

>  <ALogP>
1.529

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05574

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(I)=C(NC(C)=O)C(I)=C(N(C)C(C)=O)C(I)=C1C(O)=O

>  <Precursor_InChI>
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

>  <Precursor_InChIKey>
GGGDNPWHMNJRFN-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
627.7853

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 69 78 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.3834 5.2214 0.0 0
M  V30 2 C 6.2399 4.2318 0.0 0
M  V30 3 O 5.2754 3.6844 0.0 0
M  V30 4 C 7.0252 3.6127 0.0 0 CFG=1
M  V30 5 C 4.5258 4.4803 0.0 0
M  V30 6 C 6.0742 3.3037 0.0 0
M  V30 7 C 7.6747 2.8523 0.0 0
M  V30 8 C 7.1037 4.6096 0.0 0
M  V30 9 C 5.3445 4.0778 0.0 0
M  V30 10 C 5.8663 2.3255 0.0 0
M  V30 11 N 7.292 1.9284 0.0 0
M  V30 12 C 8.6716 2.7738 0.0 0
M  V30 13 C 7.9334 5.2676 0.0 0 CFG=2
M  V30 14 O 5.539 4.9509 0.0 0
M  V30 15 C 4.38 3.6638 0.0 0
M  V30 16 C 4.9152 2.0165 0.0 0
M  V30 17 C 8.0524 1.2789 0.0 0
M  V30 18 C 8.9051 1.8014 0.0 0
M  V30 19 C 9.432 3.4233 0.0 0
M  V30 20 C 8.3874 6.1586 0.0 0
M  V30 21 C 8.4781 4.429 0.0 0
M  V30 22 C 4.7958 5.6201 0.0 0
M  V30 23 C 4.1721 2.6856 0.0 0
M  V30 24 C 4.5085 1.103 0.0 0 CFG=1
M  V30 25 C 8.0786 0.2793 0.0 0
M  V30 26 C 9.7839 1.3243 0.0 0
M  V30 27 N 9.4767 4.4813 0.0 0
M  V30 28 C 9.386 6.211 0.0 0
M  V30 29 N 3.2528 2.3778 0.0 0
M  V30 30 C 3.514 1.2075 0.0 0 CFG=1
M  V30 31 C 4.1018 0.1894 0.0 0 CFG=1
M  V30 32 C 5.503 0.9984 0.0 0
M  V30 33 C 8.9574 -0.1978 0.0 0
M  V30 34 C 9.8101 0.3246 0.0 0
M  V30 35 C 9.9307 5.3723 0.0 0
M  V30 36 C 9.84 7.102 0.0 0
M  V30 37 C 2.497 2.6449 0.0 0
M  V30 38 C 2.598 1.0 0.0 0 CFG=1
M  V30 39 N 4.8449 -0.4796 0.0 0
M  V30 40 C 3.4641 -0.4999 0.0 0 CFG=2
M  V30 41 C 5.7109 0.0203 0.0 0
M  V30 42 C 9.2954 7.9406 0.0 0
M  V30 43 O 1.8167 1.6241 0.0 0
M  V30 44 C 2.8026 1.941 0.0 0
M  V30 45 C 2.598 0.0 0.0 0 CFG=1
M  V30 46 C 5.0315 -1.4082 0.0 0
M  V30 47 C 3.3 -1.4511 0.0 0
M  V30 48 C 2.5585 -0.9243 0.0 0
M  V30 49 C 0.8855 1.2595 0.0 0
M  V30 50 O 3.8126 2.221 0.0 0
M  V30 51 O 2.0433 2.6569 0.0 0
M  V30 52 O 1.6397 -0.6075 0.0 0
M  V30 53 C 4.1781 -1.9295 0.0 0
M  V30 54 C 1.6952 -0.183 0.0 0
M  V30 55 O 0.7357 0.2707 0.0 0
M  V30 56 C 0.1042 1.8836 0.0 0
M  V30 57 C 1.1335 2.362 0.0 0
M  V30 58 C 1.732 -1.5 0.0 0
M  V30 59 C -0.1954 -0.0938 0.0 0
M  V30 60 O 0.254 2.8723 0.0 0
M  V30 61 C -0.8269 1.519 0.0 0
M  V30 62 O 2.598 -2.0 0.0 0
M  V30 63 C 0.866 -2.0 0.0 0
M  V30 64 C -0.3452 -1.0825 0.0 0
M  V30 65 C -0.9767 0.5302 0.0 0
M  V30 66 O -1.6082 2.1431 0.0 0
M  V30 67 O 0.4361 -1.7066 0.0 0
M  V30 68 O -1.2763 -1.4471 0.0 0
M  V30 69 O -1.9079 0.1656 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 7 12
M  V30 12 1 13 8 CFG=3
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 12 19
M  V30 19 1 13 20
M  V30 20 1 13 21
M  V30 21 1 14 22
M  V30 22 2 15 23
M  V30 23 1 24 16 CFG=3
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 1 19 27
M  V30 27 2 20 28
M  V30 28 1 23 29
M  V30 29 1 30 24
M  V30 30 1 31 24
M  V30 31 1 24 32
M  V30 32 2 25 33
M  V30 33 2 26 34
M  V30 34 1 27 35
M  V30 35 1 28 36
M  V30 36 1 29 37
M  V30 37 1 38 30
M  V30 38 1 31 39 CFG=1
M  V30 39 1 40 31
M  V30 40 1 32 41
M  V30 41 1 36 42
M  V30 42 1 38 43 CFG=1
M  V30 43 1 38 44
M  V30 44 1 45 38
M  V30 45 1 39 46
M  V30 46 1 40 47
M  V30 47 1 40 48 CFG=3
M  V30 48 1 43 49
M  V30 49 2 44 50
M  V30 50 1 44 51
M  V30 51 1 45 52 CFG=1
M  V30 52 1 46 53
M  V30 53 1 48 54
M  V30 54 1 49 55
M  V30 55 1 49 56
M  V30 56 1 51 57
M  V30 57 1 52 58
M  V30 58 1 55 59
M  V30 59 1 56 60
M  V30 60 1 56 61
M  V30 61 2 58 62
M  V30 62 1 58 63
M  V30 63 1 59 64
M  V30 64 1 59 65
M  V30 65 1 61 66
M  V30 66 2 64 67
M  V30 67 1 64 68
M  V30 68 1 65 69
M  V30 69 1 16 23
M  V30 70 2 17 18
M  V30 71 1 21 27
M  V30 72 1 28 35
M  V30 73 1 30 29 CFG=3
M  V30 74 1 33 34
M  V30 75 1 39 41
M  V30 76 1 40 45
M  V30 77 2 47 53
M  V30 78 1 61 65
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 4 13 24 30 31 38 40 45)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
gjKd`x@@EBpxr@HKBjLfsMmuzBapd\bbTfbbTRTTRRRQTbRRRbndRaTRrfQTtTqb|M@dPhlvHcepEBYBnQitVO@VjhIhJjbBZhJjjjjfjjjfjZBhiaFBFEterOIRgIFh@@ !BDlhQgIPE_R[je?pF~]uUsYqQgEDQgLMNptyf@vXC^hK|AlMNxodQgEWMgEFDLurvumqywVIZY`MUsYqQZSsVwErvHefB^UWMY`MJdfXCRiHbflMQ_bN\TYqQgEEf@{fkWPUBAPi?Y`N\TXhmPuEBNeWMjPOUdffCptyf@xkMPuGCTYqNjPNi@p

>  <Molecule Name>
BTM05575

>  <Molecule Name 2>
BTM05575

>  <InChI>
InChI=1S/C51H62N4O14/c1-8-27-19-28-22-50(46(62)65-6,40-30(25-54(23-27)24-28)29-13-10-11-14-33(29)52-40)32-20-31-34(21-35(32)64-5)53(4)44-49(31)16-18-55-17-12-15-48(9-2,43(49)55)45(67-26(3)56)51(44,47(63)66-7)69-42-38(59)36(57)37(58)39(68-42)41(60)61/h10-15,19-21,28,36-39,42-45,52,57-59H,8-9,16-18,22-25H2,1-7H3,(H,60,61)/t28-,36?,37?,38?,39?,42?,43-,44+,45+,48+,49+,50-,51-/m0/s1

>  <InChiKey>
KPEKNNARIWMZNO-DTBZGNCESA-N

>  <SMILES>
[C@H]12C[C@@](C3=C(C=4C=CC=CC4N3)CN(C1)CC(=C2)CC)(C5=CC=6[C@]78[C@@H]9[C@]([C@H]([C@]([C@@H]7N(C6C=C5OC)C)(OC%10OC(C(O)=O)C(C(C%10O)O)O)C(=O)OC)OC(C)=O)(C=CCN9CC8)CC)C(=O)OC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C51H62N4O14

>  <Major_Isotope_Mass>
954.426253

>  <ALogP>
1.5374

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05575

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
GBABOYUKABKIAF-IELIFDKJSA-N

>  <Precursor_SMILE>
[C@H]12C[C@@](C3=C(C=4C=CC=CC4N3)C[N@](C1)CC(=C2)CC)(C5=CC=6[C@]78[C@@H]9[C@]([C@H]([C@]([C@@H]7N(C6C=C5OC)C)(O)C(=O)OC)OC(C)=O)(C=CCN9CC8)CC)C(=O)OC

>  <Precursor_InChI>
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1

>  <Precursor_InChIKey>
GBABOYUKABKIAF-IELIFDKJSA-N

>  <Precursor_Major_Isotope_Mass>
778.3941

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 15.1511 2.6012 0.0 0
M  V30 2 C 13.6838 2.9131 0.0 0
M  V30 3 O 13.2203 4.3397 0.0 0
M  V30 4 C 12.6801 1.7984 0.0 0
M  V30 5 O 11.2129 2.1103 0.0 0
M  V30 6 C 13.1437 0.3718 0.0 0
M  V30 7 C 10.2092 0.9955 0.0 0
M  V30 8 O 14.6109 0.0599 0.0 0
M  V30 9 C 12.14 -0.7428 0.0 0
M  V30 10 O 8.742 1.3074 0.0 0
M  V30 11 C 10.6727 -0.4309 0.0 0
M  V30 12 O 12.6035 -2.1694 0.0 0
M  V30 13 C 7.7383 0.1927 0.0 0
M  V30 14 O 9.669 -1.5457 0.0 0
M  V30 15 C 6.2711 0.5046 0.0 0
M  V30 16 C 8.2018 -1.2338 0.0 0
M  V30 17 N 5.5211 1.8036 0.0 0
M  V30 18 C 5.2674 -0.6101 0.0 0
M  V30 19 C 7.1981 -2.3485 0.0 0
M  V30 20 C 4.0539 1.4917 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 5.7309 -2.0366 0.0 0
M  V30 23 O 7.6617 -3.7751 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 N 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 19 22
M  V30 28 2 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegPH@@s@`gIZlwHiheELeihdhlTIRZyJuUUUAAQUP`@@ !B_c~Ho]]}upI~w{]}bKwW_]\B_m~~Owx@uwwW@h`B[zU~@Gx@Dyaozh`BbOreXI|fiV@

>  <Molecule Name>
BTM05576

>  <Molecule Name 2>
BTM05576

>  <InChI>
InChI=1S/C16H20N2O8/c17-2-1-6-5-18-10-8(6)3-7(19)4-9(10)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h3-5,11-14,16,18-22H,1-2,17H2,(H,23,24)

>  <InChiKey>
BHTJWMRRBCHEAW-UHFFFAOYSA-N

>  <SMILES>
O(C1=C2NC=C(C2=CC(O)=C1)CCN)C3OC(C(O)C(O)C3O)C(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O8

>  <Major_Isotope_Mass>
368.121966

>  <ALogP>
-0.5972

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05576

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXWHQTNFZDTKBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C2NC=C(C2=CC(O)=C1)CCN

>  <Precursor_InChI>
InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2

>  <Precursor_InChIKey>
LXWHQTNFZDTKBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0898

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.5776 -9.9724 0.0 0
M  V30 2 C 6.5813 -8.8577 0.0 0
M  V30 3 O 8.0485 -9.1696 0.0 0
M  V30 4 C 6.1178 -7.4311 0.0 0
M  V30 5 O 7.1215 -6.3164 0.0 0
M  V30 6 C 4.6506 -7.1192 0.0 0
M  V30 7 C 6.658 -4.8898 0.0 0
M  V30 8 O 3.6469 -8.234 0.0 0
M  V30 9 C 4.187 -5.6927 0.0 0
M  V30 10 O 7.6617 -3.7751 0.0 0
M  V30 11 C 5.1907 -4.5779 0.0 0
M  V30 12 O 2.7198 -5.3808 0.0 0
M  V30 13 C 7.1981 -2.3485 0.0 0
M  V30 14 O 4.7272 -3.1514 0.0 0
M  V30 15 C 8.2018 -1.2338 0.0 0
M  V30 16 C 5.7309 -2.0366 0.0 0
M  V30 17 C 7.7383 0.1927 0.0 0
M  V30 18 C 5.2674 -0.6101 0.0 0
M  V30 19 O 8.742 1.3074 0.0 0
M  V30 20 C 6.2711 0.5046 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 N 5.5211 1.8036 0.0 0
M  V30 23 C 4.0539 1.4917 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 N 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 21 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 9 11
M  V30 27 1 18 20
M  V30 28 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fegPH@Js@`gIZlgHiheELeidhlhTIT\uZuUUU@DTuQ@@@ !B_g?po[]}mwq~o?]}|Kvw@{]|_k~~_{]}mwu~_{]|m{vwoWy?mwp_za~eTz^eHM|fiR@

>  <Molecule Name>
BTM05577

>  <Molecule Name 2>
BTM05577

>  <InChI>
InChI=1S/C16H20N2O8/c17-2-1-6-5-18-10-8(6)3-7(4-9(10)19)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h3-5,11-14,16,18-22H,1-2,17H2,(H,23,24)

>  <InChiKey>
JSHAPDGZJVOZOJ-UHFFFAOYSA-N

>  <SMILES>
OC1=C2NC=C(C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)CCN

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H20N2O8

>  <Major_Isotope_Mass>
368.121966

>  <ALogP>
-0.5972

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05577

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LXWHQTNFZDTKBH-UHFFFAOYSA-N

>  <Precursor_SMILE>
OC1=C2NC=C(C2=CC(O)=C1)CCN

>  <Precursor_InChI>
InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2

>  <Precursor_InChIKey>
LXWHQTNFZDTKBH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
192.0898

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 1.5 0.0 0
M  V30 2 O 2.232 2.366 0.0 0
M  V30 3 O 1.232 0.6339 0.0 0
M  V30 4 N 2.598 1.0 0.0 0 VAL=4
M  V30 5 C 0.866 2.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.4999 0.0 0
M  V30 10 O 3.4641 2.5 0.0 0
M  V30 11 C 4.3301 1.0 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 3.4641 -1.4999 0.0 0
M  V30 15 C 4.3301 3.0 0.0 0
M  V30 16 O 4.3301 0.0 0.0 0
M  V30 17 C 5.1961 1.5 0.0 0
M  V30 18 C 0.0 -0.4999 0.0 0
M  V30 19 C 2.598 -1.9999 0.0 0
M  V30 20 C 4.3301 4.0 0.0 0
M  V30 21 C 5.1961 2.5 0.0 0
M  V30 22 O 6.0621 1.0 0.0 0
M  V30 23 C -0.866 0.0 0.0 0
M  V30 24 C 0.0 -1.4999 0.0 0
M  V30 25 N 2.598 -2.9999 0.0 0 CHG=1
M  V30 26 O 3.4641 4.5 0.0 0
M  V30 27 O 5.1961 4.5 0.0 0
M  V30 28 O 6.0621 3.0 0.0 0
M  V30 29 C -1.732 -0.4999 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 O 1.732 -3.5 0.0 0
M  V30 32 O 3.4641 -3.4999 0.0 0 CHG=-1
M  V30 33 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 17 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 2 20 26
M  V30 26 1 20 27
M  V30 27 1 21 28
M  V30 28 1 23 29
M  V30 29 2 24 30
M  V30 30 2 25 31
M  V30 31 1 25 32
M  V30 32 2 29 33
M  V30 33 1 14 19
M  V30 34 1 17 21
M  V30 35 1 30 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eh\TMHDLAhDIMOJiemgo`@`Z_nrRPsQQQIQKSJIQYJVqHHjxEZhJ`jbhIhFB@@@ !BPA[JKwx@uwwW@hc|uwu~@Hb}_`A~O}\BupJH?M_|b@KW_Wx@bGu~@Gx@u?q~O}\B_c~H?Hc|uwwW_]]}_`A~Op

>  <Molecule Name>
BTM05578

>  <Molecule Name 2>
BTM05578

>  <InChI>
InChI=1S/C19H21N2O11S/c1-33(29,30)20(18-16(24)14(22)15(23)17(32-18)19(25)26)12-8-7-10(21(27)28)9-13(12)31-11-5-3-2-4-6-11/h2-9,14-18,20,22-24H,1H3,(H,25,26)

>  <InChiKey>
SKFBMGQOOPPQRY-UHFFFAOYSA-N

>  <SMILES>
S([NH](C=1C(=CC([N+]([O-])=O)=CC1)OC2=CC=CC=C2)C3OC(C(O)C(O)C3O)C(O)=O)(=O)(=O)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C19H21N2O11S

>  <Major_Isotope_Mass>
485.086605

>  <ALogP>
1.3

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05578

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HYWYRSMBCFDLJT-UHFFFAOYSA-N

>  <Precursor_SMILE>
S(NC=1C(=CC([N+]([O-])=O)=CC1)OC2=CC=CC=C2)(=O)(=O)C

>  <Precursor_InChI>
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3

>  <Precursor_InChIKey>
HYWYRSMBCFDLJT-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
308.0466

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 O 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 O 5.1961 1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 O 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 5.1961 -0.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0 CFG=1
M  V30 14 O 3.4641 -1.4999 0.0 0
M  V30 15 C 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0 CFG=2
M  V30 17 C 0.0 1.4999 0.0 0
M  V30 18 C 1.732 1.4999 0.0 0
M  V30 19 N -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 C 0.0 2.4999 0.0 0
M  V30 22 C -0.866 0.9999 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 C -1.696 -0.6248 0.0 0
M  V30 25 C -2.598 -0.4999 0.0 0
M  V30 26 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 27 N 0.866 2.9999 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C -1.732 1.4999 0.0 0
M  V30 30 C -1.6929 -1.3701 0.0 0 CFG=1
M  V30 31 C -2.6137 -1.4732 0.0 0
M  V30 32 C -1.732 2.5 0.0 0
M  V30 33 O -2.598 0.9999 0.0 0
M  V30 34 C -2.6007 -2.0094 0.0 0
M  V30 35 C -3.4641 1.4999 0.0 0
M  V30 36 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=3
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 16 13
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19 CFG=1
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 26 20 CFG=3
M  V30 26 1 21 27
M  V30 27 2 21 28
M  V30 28 1 22 29
M  V30 29 1 30 24
M  V30 30 1 25 31
M  V30 31 1 28 32
M  V30 32 1 29 33
M  V30 33 1 30 34 CFG=1
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 9 11
M  V30 37 2 23 27
M  V30 38 1 26 30
M  V30 39 1 26 31
M  V30 40 2 29 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 13 16 26 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ebQTA@@De`DBNIMK@\bfbTTrVfbbbTRbrJQPbcRtutsqwsUUUUPTATAQTqPPYOEMKh@@ !Ba|GUZzwTbfPGpZuTu^nmu@idA|FGH]b^k]PRbpidvIxuZ}cr|RPRbpidDhoDI\x@~OHuZ}b^vIxiqOglBfPJYLr|vIxD~P

>  <Molecule Name>
BTM05579

>  <Molecule Name 2>
BTM05579

>  <InChI>
InChI=1S/C26H32N2O8/c1-3-13-12-28-9-7-14(13)10-19(28)23(16-6-8-27-18-5-4-15(34-2)11-17(16)18)35-26-22(31)20(29)21(30)24(36-26)25(32)33/h3-6,8,11,13-14,19-24,26,29-31H,1,7,9-10,12H2,2H3,(H,32,33)/t13-,14-,19+,20?,21?,22?,23-,24?,26?/m0/s1

>  <InChiKey>
ZAHHPDWPTDJTJI-KEYRKMSOSA-N

>  <SMILES>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C=3C=CN=C4C=CC(=CC34)OC)OC5OC(C(O)=O)C(C(C5O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C26H32N2O8

>  <Major_Isotope_Mass>
500.215866

>  <ALogP>
-0.2624

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05579

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOUPRKONTZGTKE-LHHVKLHASA-N

>  <Precursor_SMILE>
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](C=3C=CN=C4C=CC(=CC34)OC)O

>  <Precursor_InChI>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

>  <Precursor_InChIKey>
LOUPRKONTZGTKE-LHHVKLHASA-N

>  <Precursor_Major_Isotope_Mass>
324.1837

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -1.4999 0.0 0
M  V30 2 O 2.732 -1.4999 0.0 0
M  V30 3 O 0.732 -1.5 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 1.732 -2.4999 0.0 0
M  V30 6 C 0.866 0.0 0.0 0 CFG=1
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0 CFG=2
M  V30 9 C 0.0 1.4999 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 N -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 0.0 2.4999 0.0 0
M  V30 14 C -0.866 0.9999 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C -1.696 -0.6248 0.0 0
M  V30 17 C -2.598 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0 CFG=1
M  V30 19 N 0.866 2.9999 0.0 0
M  V30 20 C -0.866 2.9999 0.0 0
M  V30 21 C -1.732 1.4999 0.0 0
M  V30 22 C -1.6929 -1.3701 0.0 0 CFG=1
M  V30 23 C -2.6137 -1.4732 0.0 0
M  V30 24 C -1.732 2.5 0.0 0
M  V30 25 O -2.598 0.9999 0.0 0
M  V30 26 C -2.6007 -2.0094 0.0 0
M  V30 27 C -3.4641 1.4999 0.0 0
M  V30 28 C -2.598 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 6 7
M  V30 7 1 8 6
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11 CFG=1
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 18 12 CFG=3
M  V30 18 1 13 19
M  V30 19 2 13 20
M  V30 20 1 14 21
M  V30 21 1 22 16
M  V30 22 1 17 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 22 26 CFG=1
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 15 19
M  V30 29 1 18 22
M  V30 30 1 18 23
M  V30 31 2 21 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 6 8 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fcQR@EI`cAA`BLddNbbbbTRbrJQSdqkEi^kUPTATAQTeAJSbcJp@ !B~CeQApida|GXgaJKBfSXgcUkvOKqIAJKBfPRb|Pes`Cx|cUkvI{XgbgD~^pJY@idsKsXg`Sy

>  <Molecule Name>
BTM05580

>  <Molecule Name 2>
BTM05580

>  <InChI>
InChI=1S/C20H24N2O5S/c1-3-13-12-22-9-7-14(13)10-19(22)20(27-28(23,24)25)16-6-8-21-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H,23,24,25)/t13-,14-,19+,20-/m0/s1

>  <InChiKey>
SYDYQSROSAGYFZ-LHHVKLHASA-N

>  <SMILES>
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C=3C=CN=C4C=CC(=CC34)OC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H24N2O5S

>  <Major_Isotope_Mass>
404.140593

>  <ALogP>
1.3335

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05580

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
LOUPRKONTZGTKE-LHHVKLHASA-N

>  <Precursor_SMILE>
C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](C=3C=CN=C4C=CC(=CC34)OC)O

>  <Precursor_InChI>
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

>  <Precursor_InChIKey>
LOUPRKONTZGTKE-LHHVKLHASA-N

>  <Precursor_Major_Isotope_Mass>
324.1837

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 N 2.598 4.0 0.0 0
M  V30 6 C 1.732 2.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 Cl 0.866 2.9999 0.0 0
M  V30 9 C 1.732 1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 3.4641 -1.5 0.0 0
M  V30 14 N 0.866 0.0 0.0 0
M  V30 15 O 2.598 -2.0 0.0 0
M  V30 16 C 4.3301 -1.9999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 2.598 -3.0 0.0 0
M  V30 19 O 5.1961 -1.4999 0.0 0
M  V30 20 C 4.3301 -2.9999 0.0 0
M  V30 21 C 0.4999 -1.366 0.0 0
M  V30 22 C -0.866 -0.9999 0.0 0
M  V30 23 C -0.4999 0.366 0.0 0
M  V30 24 C 1.732 -3.5 0.0 0
M  V30 25 C 3.4641 -3.5 0.0 0
M  V30 26 O 5.1961 -3.4999 0.0 0
M  V30 27 O 0.866 -3.0 0.0 0
M  V30 28 O 1.732 -4.5 0.0 0
M  V30 29 O 3.4641 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 17 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 18 25
M  V30 25 1 20 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 7 9
M  V30 30 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoQq@BVTyLu{NBHyDYEEEhcDeDeEHikDpVQpPQUUUUUSQ@@@ !B_c~H_]^}bOq~Owx?bGwWo]^}_c?W?M^}_`@w?O{_u?sWoTa}mwu~@EToWqYW?O{_?c~~@M^}Mst

>  <Molecule Name>
BTM05581

>  <Molecule Name 2>
BTM05581

>  <InChI>
InChI=1S/C18H26Cl2N2O7/c1-18(2,3)22-6-10(7-4-8(19)11(21)9(20)5-7)28-17-14(25)12(23)13(24)15(29-17)16(26)27/h4-5,10,12-15,17,22-25H,6,21H2,1-3H3,(H,26,27)

>  <InChiKey>
JVIUIDGDEMZWQK-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(N)C(Cl)=CC(C(OC2OC(C(O)=O)C(C(C2O)O)O)CNC(C)(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26Cl2N2O7

>  <Major_Isotope_Mass>
452.111707

>  <ALogP>
1.108

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05581

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <Precursor_InChIKey>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.0796

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 N 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 Cl 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 O 6.9282 -0.5 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 7.7942 0.0 0.0 0
M  V30 17 O 7.7942 -3.0 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 N 0.866 0.0 0.0 0
M  V30 20 C 7.7942 0.9999 0.0 0
M  V30 21 C 8.6602 -0.5 0.0 0
M  V30 22 O 9.5262 -2.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 O 6.9282 1.4999 0.0 0
M  V30 25 O 8.6602 1.4999 0.0 0
M  V30 26 O 9.5262 0.0 0.0 0
M  V30 27 C 0.4999 -1.366 0.0 0
M  V30 28 C -0.866 -0.9999 0.0 0
M  V30 29 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 23 28
M  V30 28 1 23 29
M  V30 29 1 7 10
M  V30 30 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fkoQq@BIuXM^cfBHEDYEEDeDhXeLidhmHrTRpPTUUUUSUQ@@@ !B@m\@_kwW?Hc|u?sW@Gx@_kwWo]_|upJH@m\?_`A~oX`@_kwW?M_|b@JHOwz}upA~@Gz}ur?JEd@

>  <Molecule Name>
BTM05582

>  <Molecule Name 2>
BTM05582

>  <InChI>
InChI=1S/C18H26Cl2N2O7/c1-18(2,3)21-6-10(23)7-4-8(19)11(9(20)5-7)22-16-14(26)12(24)13(25)15(29-16)17(27)28/h4-5,10,12-16,21-26H,6H2,1-3H3,(H,27,28)

>  <InChiKey>
FCLYUKHNHZTDLR-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(NC2OC(C(O)C(O)C2O)C(O)=O)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H26Cl2N2O7

>  <Major_Isotope_Mass>
452.111707

>  <ALogP>
1.2548

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05582

>  <Aromatic OH-glucuronidation>
Glucuronidation of primary aromatic amine

>  <Reaction>
BTMR0171

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <Precursor_InChIKey>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.0796

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 3.0 0.0 0
M  V30 2 C 3.4641 2.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 N 2.598 4.0 0.0 0
M  V30 6 C 1.732 2.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 Cl 0.866 2.9999 0.0 0
M  V30 9 C 1.732 1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0 CFG=1
M  V30 11 O 3.4641 -0.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 S 3.4641 -1.5 0.0 0
M  V30 14 N 0.866 0.0 0.0 0
M  V30 15 O 4.4641 -1.5 0.0 0
M  V30 16 O 2.4641 -1.5 0.0 0
M  V30 17 O 3.4641 -2.4999 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 0.4999 -1.366 0.0 0
M  V30 20 C -0.866 -0.9999 0.0 0
M  V30 21 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 10 7
M  V30 10 1 10 11 CFG=1
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fjuPS@BVT{pPQGH`pQdTTVbLRTblcAPPQURuTPdP@ !B_g?p_[^}|Gq~_wy?|Kvwo[^}_g~w_K^}m{t?JYU`_g~w_K^}bscTN@

>  <Molecule Name>
BTM05583

>  <Molecule Name 2>
BTM05583

>  <InChI>
InChI=1S/C12H18Cl2N2O4S/c1-12(2,3)16-6-10(20-21(17,18)19)7-4-8(13)11(15)9(14)5-7/h4-5,10,16H,6,15H2,1-3H3,(H,17,18,19)

>  <InChiKey>
AFUCJHXYALEWKB-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(N)C(Cl)=CC(C(OS(O)(=O)=O)CNC(C)(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C12H18Cl2N2O4S

>  <Major_Isotope_Mass>
356.036433

>  <ALogP>
2.7039

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05583

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <Precursor_InChIKey>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.0796

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -2.9999 0.0 0
M  V30 2 C 4.3301 -1.9999 0.0 0
M  V30 3 C 5.1961 -1.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 N 6.0621 -2.0 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 6.0621 -3.0 0.0 0
M  V30 9 Cl 6.0621 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=1
M  V30 12 O 5.1961 -3.5 0.0 0
M  V30 13 C 6.9282 -3.5 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 11 7
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 11 14 CFG=3
M  V30 14 1 11 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 7 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fbePa@B^uXDPJHrJJIJIPriRLeAAQMUUDED@@ !B@m\@_kwW@hc|u?sW@Gx@_kwWo]\BupJH@m\?_kwWOwz}ur?JEd@

>  <Molecule Name>
BTM05584

>  <Molecule Name 2>
BTM05584

>  <InChI>
InChI=1S/C14H20Cl2N2O2/c1-8(19)18-13-10(15)5-9(6-11(13)16)12(20)7-17-14(2,3)4/h5-6,12,17,20H,7H2,1-4H3,(H,18,19)

>  <InChiKey>
PJVHUCKSOKVECU-UHFFFAOYSA-N

>  <SMILES>
C1(Cl)=C(NC(=O)C)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C14H20Cl2N2O2

>  <Major_Isotope_Mass>
318.090183

>  <ALogP>
2.7233

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05584

>  <Aromatic OH-glucuronidation>
N-Acetylation of arylamine

>  <Reaction>
BTMR0187

>  <Enzyme(s)>
EC 2.3.1.5
Unspecified acetyltransferase

>  <Biosystem>
HUMAN

>  <Precursor_ID>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(Cl)=C(N)C(Cl)=CC(C(O)CNC(C)(C)C)=C1

>  <Precursor_InChI>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <Precursor_InChIKey>
STJMRWALKKWQGH-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.0796

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 N -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 N -2.7026 0.9945 0.0 0
M  V30 14 C -3.5116 -0.4067 0.0 0
M  V30 15 O -2.598 -1.9999 0.0 0
M  V30 16 C -3.6807 1.2024 0.0 0
M  V30 17 C -4.1807 0.3364 0.0 0
M  V30 18 C -5.1752 0.2318 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 9 11
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fdyPp@IF@`gMNrJZIQSJKHbUxKUUUUKT@@ !B_`BH@m_|u{u~@M_|bOsW?M^}_`A~@H?RL]?W?Do[gqeMcp

>  <Molecule Name>
BTM05585

>  <Molecule Name 2>
BTM05585

>  <InChI>
InChI=1S/C10H14N2O6/c1-4-2-11-12(3-4)9-7(15)5(13)6(14)8(18-9)10(16)17/h2-3,5-9,13-15H,1H3,(H,16,17)

>  <InChiKey>
RDHKEWXOYFKHAW-UHFFFAOYSA-N

>  <SMILES>
N1(N=CC(=C1)C)C2C(C(O)C(C(O2)C(O)=O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H14N2O6

>  <Major_Isotope_Mass>
258.085186

>  <ALogP>
-1.0871

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05585

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of azole

>  <Reaction>
BTMR0174

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
RIKMMFOAQPJVMX-UHFFFAOYSA-N

>  <Precursor_SMILE>
N1N=CC(=C1)C

>  <Precursor_InChI>
InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)

>  <Precursor_InChIKey>
RIKMMFOAQPJVMX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
82.05309

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 50 54 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.4951 4.5 0.0 0
M  V30 2 O 5.7451 5.799 0.0 0
M  V30 3 O 5.1961 3.75 0.0 0
M  V30 4 O 7.7942 5.25 0.0 0
M  V30 5 O 7.2451 3.2009 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0 CFG=1
M  V30 7 C 3.8971 1.5 0.0 0 CFG=2
M  V30 8 C 6.4951 1.5 0.0 0
M  V30 9 O 4.6471 0.201 0.0 0
M  V30 10 C 2.598 2.25 0.0 0 CFG=2
M  V30 11 C 3.1471 0.201 0.0 0
M  V30 12 C 6.4951 0.0 0.0 0
M  V30 13 C 2.4412 3.7417 0.0 0 CFG=2
M  V30 14 C 1.2277 1.6398 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 0.974 4.0536 0.0 0
M  V30 17 C 3.4449 4.8565 0.0 0
M  V30 18 C 3.8678 3.2782 0.0 0
M  V30 19 C 0.224 2.7546 0.0 0
M  V30 20 O 8.5442 0.549 0.0 0
M  V30 21 C 9.0932 -1.5 0.0 0
M  V30 22 C 7.0442 -2.049 0.0 0
M  V30 23 O -0.5177 4.2104 0.0 0
M  V30 24 C 0.5105 5.4802 0.0 0
M  V30 25 C 2.9814 6.283 0.0 0
M  V30 26 C -0.9566 5.7921 0.0 0
M  V30 27 C 1.5142 6.5949 0.0 0 CFG=2
M  V30 28 C -1.4202 7.2186 0.0 0
M  V30 29 C 1.0507 8.0215 0.0 0 CFG=2
M  V30 30 O -2.8874 7.5305 0.0 0
M  V30 31 C -0.4165 8.3334 0.0 0 CFG=1
M  V30 32 C 2.0544 9.1362 0.0 0
M  V30 33 C 2.5179 7.7096 0.0 0
M  V30 34 C -0.88 9.7599 0.0 0
M  V30 35 C 1.5908 10.5628 0.0 0 CFG=1
M  V30 36 C 0.1236 10.8747 0.0 0 CFG=2
M  V30 37 O 2.5945 11.6775 0.0 0
M  V30 38 O -0.3398 12.3013 0.0 0
M  V30 39 C -1.807 12.6131 0.0 0
M  V30 40 O -2.2706 14.0397 0.0 0
M  V30 41 C -2.8107 11.4984 0.0 0
M  V30 42 C -3.7378 14.3516 0.0 0
M  V30 43 O -2.3472 10.0718 0.0 0
M  V30 44 C -4.278 11.8103 0.0 0
M  V30 45 C -4.2013 15.7782 0.0 0
M  V30 46 C -4.7415 13.2369 0.0 0
M  V30 47 O -5.2817 10.6956 0.0 0
M  V30 48 O -3.1976 16.8929 0.0 0
M  V30 49 O -5.6685 16.09 0.0 0
M  V30 50 O -6.2087 13.5487 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 3 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 10 7
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 13 10
M  V30 13 1 10 14 CFG=1
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18 CFG=1
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 1 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 1 16 24
M  V30 24 1 17 25
M  V30 25 2 24 26
M  V30 26 1 27 24
M  V30 27 1 26 28
M  V30 28 1 29 27
M  V30 29 2 28 30
M  V30 30 1 31 28
M  V30 31 1 29 32
M  V30 32 1 29 33 CFG=1
M  V30 33 1 31 34 CFG=3
M  V30 34 1 35 32
M  V30 35 1 36 34
M  V30 36 1 35 37 CFG=1
M  V30 37 1 36 38 CFG=1
M  V30 38 1 38 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 40 42
M  V30 42 1 41 43
M  V30 43 1 41 44
M  V30 44 1 42 45
M  V30 45 1 42 46
M  V30 46 1 44 47
M  V30 47 2 45 48
M  V30 48 1 45 49
M  V30 49 1 46 50
M  V30 50 1 16 19
M  V30 51 1 27 25 CFG=1
M  V30 52 1 29 31
M  V30 53 1 35 36
M  V30 54 1 44 46
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 7 10 13 27 29 31 35 36)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
edvp@h@HDLBALfkbZ^UW_PxpO@hbHphRHSHqHaDbDaAcDRDcDqDqHQHRLRD|RFVN^QqumZjjjjjjjZfjjjjjfjjdhcBdQbVQr^bLqP@ !BqsEXrWfx`R^\SEcI^[c^FBi?f@yGecbygXmynGygaMHQFDJKwaaGei`NDR]DcZRMO`^dLnQmiHvAIzSRYCI~FFRMy@wdtjSRi@vdtg{hY@udtkxgIEK~FFPMi@wkLfSRYMH

>  <Molecule Name>
BTM05586

>  <Molecule Name 2>
BTM05586

>  <InChI>
InChI=1S/C33H53O16P/c1-29(2,41)9-8-22(49-50(44,45)46)32(5,42)21-7-11-33(43)16-12-18(34)17-13-20(19(35)14-30(17,3)15(16)6-10-31(21,33)4)47-28-25(38)23(36)24(37)26(48-28)27(39)40/h12,15,17,19-26,28,35-38,41-43H,6-11,13-14H2,1-5H3,(H,39,40)(H2,44,45,46)/t15-,17-,19-,20+,21-,22+,23?,24?,25?,26?,28?,30+,31+,32+,33?/m0/s1

>  <InChiKey>
LTGOKHRQRBOEDM-LDPLSARYSA-N

>  <SMILES>
P(O[C@@H]([C@](O)([C@@H]1[C@@]2(C(O)(C=3[C@@H]([C@@]4([C@@H](C[C@@H](OC5OC(C(C(C5O)O)O)C(O)=O)[C@@H](O)C4)C(=O)C3)C)CC2)CC1)C)C)CCC(O)(C)C)(O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C33H53O16P

>  <Major_Isotope_Mass>
736.307122

>  <ALogP>
-2.7787

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05586

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQMWDPXOYFYYKP-UWZSVDBBSA-N

>  <Precursor_SMILE>
P(O[C@@H]([C@](O)([C@@H]1[C@@]2(C(O)(C=3[C@@H]([C@@]4([C@@H](C[C@@H](O)[C@@H](O)C4)C(=O)C3)C)CC2)CC1)C)C)CCC(O)(C)C)(O)(O)=O

>  <Precursor_InChI>
InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27?/m0/s1

>  <Precursor_InChIKey>
VQMWDPXOYFYYKP-UWZSVDBBSA-N

>  <Precursor_Major_Isotope_Mass>
560.275

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.9003 10.3631 0.0 0
M  V30 2 O 11.2122 8.8959 0.0 0
M  V30 3 O 10.5885 11.8303 0.0 0
M  V30 4 O 9.4331 10.0513 0.0 0
M  V30 5 O 12.3675 10.675 0.0 0
M  V30 6 C 8.9696 8.6247 0.0 0 CFG=1
M  V30 7 C 7.5023 8.3128 0.0 0 CFG=1
M  V30 8 C 9.9733 7.5099 0.0 0
M  V30 9 O 6.4986 9.4275 0.0 0
M  V30 10 C 7.0388 6.8862 0.0 0
M  V30 11 C 9.5097 6.0834 0.0 0 CFG=2
M  V30 12 C 8.0425 5.7715 0.0 0 CFG=1
M  V30 13 C 10.5134 4.9686 0.0 0
M  V30 14 C 7.579 4.3449 0.0 0 CFG=2
M  V30 15 C 6.5753 5.4596 0.0 0
M  V30 16 O 11.9807 5.2805 0.0 0
M  V30 17 C 10.0499 3.5421 0.0 0
M  V30 18 C 8.5827 3.2302 0.0 0
M  V30 19 C 6.1118 4.033 0.0 0
M  V30 20 C 8.1192 1.8036 0.0 0
M  V30 21 C 5.6482 2.6065 0.0 0
M  V30 22 O 9.6109 1.9604 0.0 0
M  V30 23 C 6.6519 1.4917 0.0 0 CFG=2
M  V30 24 C 8.8692 0.5046 0.0 0
M  V30 25 C 6.4951 0.0 0.0 0 CFG=2
M  V30 26 C 5.2254 1.0282 0.0 0
M  V30 27 C 7.8655 -0.6101 0.0 0
M  V30 28 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 29 O 4.4461 -2.049 0.0 0
M  V30 30 C 3.8971 0.0 0.0 0 CFG=2
M  V30 31 C 5.9461 -2.049 0.0 0
M  V30 32 O 3.8971 1.5 0.0 0
M  V30 33 C 2.598 -0.75 0.0 0
M  V30 34 P 2.598 2.25 0.0 0
M  V30 35 C 2.598 -2.25 0.0 0
M  V30 36 O 3.348 3.549 0.0 0
M  V30 37 O 1.299 3.0 0.0 0
M  V30 38 O 1.848 0.9509 0.0 0
M  V30 39 C 1.299 -3.0 0.0 0
M  V30 40 O 0.549 -1.7009 0.0 0
M  V30 41 C 0.0 -3.75 0.0 0
M  V30 42 C 2.049 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=3
M  V30 6 1 7 6
M  V30 7 1 6 8
M  V30 8 1 7 9 CFG=3
M  V30 9 1 7 10
M  V30 10 1 11 8 CFG=1
M  V30 11 1 12 10
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15 CFG=3
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19 CFG=3
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 23 20
M  V30 23 1 20 24
M  V30 24 1 25 23
M  V30 25 1 23 26 CFG=3
M  V30 26 1 24 27
M  V30 27 1 28 25
M  V30 28 1 28 29 CFG=1
M  V30 29 1 30 28
M  V30 30 1 28 31
M  V30 31 1 30 32 CFG=1
M  V30 32 1 30 33
M  V30 33 1 32 34
M  V30 34 1 33 35
M  V30 35 2 34 36
M  V30 36 1 34 37
M  V30 37 1 34 38
M  V30 38 1 35 39
M  V30 39 1 39 40
M  V30 40 1 39 41
M  V30 41 1 39 42
M  V30 42 1 11 12
M  V30 43 2 17 18
M  V30 44 1 21 23
M  V30 45 1 25 27 CFG=3
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 6 7 11 12 14 23 25 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
ee[PKD@HDLBAOJcolRZ^P@bGprRPzJKIQQRiRFIFSSIRJrJZAQEMCKKUUUTuUUUUUSUUMRTQbJKRVIiCKZWH@ !B?Tq|cJnMy@vkLgyXrxwdtllrJ}HkCZnMj}I~VHEGrvJkC[xXF}JktaEG_ab{NWozDUa]mAT@we`Gem`N`qMy~@^VAyZGLWgx`T]y~MyXAy[XC`

>  <Molecule Name>
BTM05587

>  <Molecule Name 2>
BTM05587

>  <InChI>
InChI=1S/C27H45O13PS/c1-23(2,30)9-8-22(39-41(33,34)35)26(5,31)21-7-11-27(32)16-12-18(28)17-13-20(40-42(36,37)38)19(29)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)(H,36,37,38)/t15-,17-,19-,20+,21-,22+,24+,25+,26+,27?/m0/s1

>  <InChiKey>
DPHKBHMHQCDDDX-YPJQYOCDSA-N

>  <SMILES>
P(O[C@@H]([C@](O)([C@@H]1[C@@]2(C(O)(C=3[C@@H]([C@@]4([C@@H](C[C@@H](OS(O)(=O)=O)[C@@H](O)C4)C(=O)C3)C)CC2)CC1)C)C)CCC(O)(C)C)(O)(O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H45O13PS

>  <Major_Isotope_Mass>
640.231849

>  <ALogP>
-1.1828

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05587

>  <Aromatic OH-glucuronidation>
3-OH-Sulfation of sterol

>  <Reaction>
BTMR0503

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VQMWDPXOYFYYKP-UWZSVDBBSA-N

>  <Precursor_SMILE>
P(O[C@@H]([C@](O)([C@@H]1[C@@]2(C(O)(C=3[C@@H]([C@@]4([C@@H](C[C@@H](O)[C@@H](O)C4)C(=O)C3)C)CC2)CC1)C)C)CCC(O)(C)C)(O)(O)=O

>  <Precursor_InChI>
InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27?/m0/s1

>  <Precursor_InChIKey>
VQMWDPXOYFYYKP-UWZSVDBBSA-N

>  <Precursor_Major_Isotope_Mass>
560.275

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -2.4318 0.0 0
M  V30 2 C 3.7229 -1.4659 0.0 0 CFG=1
M  V30 3 C 4.1712 -3.1389 0.0 0
M  V30 4 N 4.6888 -1.2071 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 6 C 5.1371 -2.8801 0.0 0
M  V30 7 C 5.3959 -1.9142 0.0 0
M  V30 8 C 4.43 -0.2411 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 C 5.8442 -3.5872 0.0 0
M  V30 11 C 6.3618 -1.6553 0.0 0
M  V30 12 O 4.93 0.6248 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 O 6.8101 -3.3284 0.0 0
M  V30 15 O 6.6206 -0.6894 0.0 0
M  V30 16 O 7.0689 -2.3625 0.0 0
M  V30 17 O 1.732 -1.5 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 7.5172 -4.0355 0.0 0
M  V30 20 C 8.0349 -2.1036 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 22 O 7.2584 -5.0014 0.0 0
M  V30 23 C 8.4831 -3.7767 0.0 0
M  V30 24 O 8.742 -2.8107 0.0 0
M  V30 25 C 8.2937 -1.1377 0.0 0
M  V30 26 S -0.9135 -0.0932 0.0 0
M  V30 27 C -0.1045 -1.4945 0.0 0
M  V30 28 C 9.7079 -2.5519 0.0 0
M  V30 29 O 7.5866 -0.4306 0.0 0
M  V30 30 C 9.2596 -0.8789 0.0 0
M  V30 31 C -1.5826 -0.8364 0.0 0
M  V30 32 C -1.0826 -1.7024 0.0 0
M  V30 33 C 10.415 -3.259 0.0 0
M  V30 34 C 9.9667 -1.586 0.0 0
M  V30 35 O 9.5184 0.0869 0.0 0
M  V30 36 O 10.1562 -4.225 0.0 0
M  V30 37 O 11.3809 -3.0002 0.0 0
M  V30 38 O 10.9326 -1.3272 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 2 21 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 25 30
M  V30 30 1 26 31
M  V30 31 1 27 32
M  V30 32 1 28 33
M  V30 33 1 28 34
M  V30 34 1 30 35
M  V30 35 2 33 36
M  V30 36 1 33 37
M  V30 37 1 34 38
M  V30 38 1 5 8
M  V30 39 2 6 7
M  V30 40 1 30 34
M  V30 41 2 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efYTCD@LAMKGO@jncd\RZP@bXHrQQJIIIJZKYQQPjIJXqD\TLWPo_UUUSSMTuSUUSTraABH@@ !BbKvwoWx?@Gy~_}\C@GzdiM^}oc~dzrAyu?pHw]]}^a~diM^}oc|`^Wx?u?spOU]}bb|x]Cx?MxH~_p@^JLLHwU_}UwuHoCx?Oc|

>  <Molecule Name>
BTM05588

>  <Molecule Name 2>
BTM05588

>  <InChI>
InChI=1S/C22H24N2O12S2/c1-8(25)34-6-9-7-38-19-12(23-11(26)5-10-3-2-4-37-10)18(30)24(19)13(9)21(33)36-22-16(29)14(27)15(28)17(35-22)20(31)32/h2-4,12,14-17,19,22,27-29H,5-7H2,1H3,(H,23,26)(H,31,32)/t12-,14?,15?,16?,17?,19-,22?/m1/s1

>  <InChiKey>
CNCWWOGZCJDOIL-JNVSMQRESA-N

>  <SMILES>
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)OC3OC(C(O)C(O)C3O)C(O)=O)COC(=O)C)NC(CC=4SC=CC4)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C22H24N2O12S2

>  <Major_Isotope_Mass>
572.077066

>  <ALogP>
-1.3161

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05588

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aliphatic acid

>  <Reaction>
BTMR0167

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIURVHNZVLADCM-IUODEOHRSA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)COC(=O)C)NC(CC=3SC=CC3)=O

>  <Precursor_InChI>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

>  <Precursor_InChIKey>
XIURVHNZVLADCM-IUODEOHRSA-N

>  <Precursor_Major_Isotope_Mass>
396.0449

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.9999 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0 CFG=1
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 N 5.1961 -0.5 0.0 0
M  V30 5 C 6.5621 -0.866 0.0 0 CFG=1
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 5.6961 -1.366 0.0 0
M  V30 9 N 7.5281 -1.1248 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 O 5.4373 -2.3319 0.0 0
M  V30 13 C 8.2352 -0.4177 0.0 0
M  V30 14 O 2.598 1.0 0.0 0
M  V30 15 O 2.598 0.0 0.0 0
M  V30 16 N 3.4641 -1.5 0.0 0
M  V30 17 O 7.9763 0.5481 0.0 0
M  V30 18 C 9.2011 -0.6765 0.0 0
M  V30 19 C 1.732 1.5 0.0 0
M  V30 20 C 2.598 -1.9999 0.0 0
M  V30 21 C 9.9082 0.0305 0.0 0
M  V30 22 O 1.732 2.5 0.0 0
M  V30 23 C 0.866 1.0 0.0 0
M  V30 24 C 2.598 -2.9999 0.0 0
M  V30 25 S 10.8959 -0.1258 0.0 0
M  V30 26 C 9.7518 1.0182 0.0 0
M  V30 27 O 3.4641 -3.5 0.0 0
M  V30 28 O 1.732 -3.5 0.0 0
M  V30 29 C 11.3499 0.7651 0.0 0
M  V30 30 C 10.6428 1.4722 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 5 2
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 16 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 2 21 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 30
M  V30 30 1 5 8
M  V30 31 2 6 7
M  V30 32 2 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eg`\ND@LAOMKG@jem`@`XHrQQJIIIJZKYQJFID\TLGWUUUSSMTuKUJaABH@@ !BbKvwoWx?@Gy~_}\C@GxdIC^}oc|dFrAyMwpHO]]}^a|dIC^}oc|`^Wx?MwsW_XhoNGPw@kx?@Axhpp

>  <Molecule Name>
BTM05589

>  <Molecule Name 2>
BTM05589

>  <InChI>
InChI=1S/C18H19N3O7S2/c1-9(22)28-7-10-8-30-18-14(20-12(23)5-11-3-2-4-29-11)17(27)21(18)15(10)16(26)19-6-13(24)25/h2-4,14,18H,5-8H2,1H3,(H,19,26)(H,20,23)(H,24,25)/t14-,18-/m1/s1

>  <InChiKey>
COOMFTLRTKYKSW-RDTXWAMCSA-N

>  <SMILES>
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)NCC(O)=O)COC(=O)C)NC(CC=3SC=CC3)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C18H19N3O7S2

>  <Major_Isotope_Mass>
453.066442

>  <ALogP>
-0.3505

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05589

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
XIURVHNZVLADCM-IUODEOHRSA-N

>  <Precursor_SMILE>
N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)COC(=O)C)NC(CC=3SC=CC3)=O

>  <Precursor_InChI>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

>  <Precursor_InChIKey>
XIURVHNZVLADCM-IUODEOHRSA-N

>  <Precursor_Major_Isotope_Mass>
396.0449

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -9.0 0.0 0
M  V30 2 C 11.6913 -7.5 0.0 0
M  V30 3 O 12.9903 -6.7499 0.0 0
M  V30 4 C 10.3923 -6.7499 0.0 0
M  V30 5 O 10.3923 -5.25 0.0 0
M  V30 6 C 9.0932 -7.4999 0.0 0
M  V30 7 C 9.0932 -4.5 0.0 0
M  V30 8 O 9.0932 -9.0 0.0 0
M  V30 9 C 7.7942 -6.7499 0.0 0
M  V30 10 O 9.0932 -3.0 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 O 6.4951 -7.4999 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 O 6.4951 -4.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 -2.9999 0.0 0
M  V30 17 C 6.4951 0.0 0.0 0
M  V30 18 C 5.1961 -2.25 0.0 0
M  V30 19 C 5.1961 -0.75 0.0 0
M  V30 20 C 3.8971 0.0 0.0 0
M  V30 21 O 3.8971 1.5 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 N 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 9 11
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fas`H@F`PSdmVJdwKMkvnvbUEKUUUT@EUP@@ !BBKtH_Gx?M{vHO_y?bGr~os\}bCtHO]]|_c|Oo_x@UpHO@ox@M?s~@M_}M?sW?P

>  <Molecule Name>
BTM05590

>  <Molecule Name 2>
BTM05590

>  <InChI>
InChI=1S/C15H21NO8/c1-16-6-9(17)7-2-4-8(5-3-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)

>  <InChiKey>
YFPQARSXJHFJML-UHFFFAOYSA-N

>  <SMILES>
C1(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C(C=C1)C(CNC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C15H21NO8

>  <Major_Isotope_Mass>
343.126717

>  <ALogP>
-1.0852

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05590

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

>  <Precursor_InChIKey>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -4.5 0.0 0
M  V30 2 O 7.5932 -4.5 0.0 0
M  V30 3 O 10.5932 -4.5 0.0 0
M  V30 4 O 9.0932 -3.0 0.0 0
M  V30 5 O 9.0932 -6.0 0.0 0
M  V30 6 C 7.7942 -2.2499 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 C 6.4951 -2.9999 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.25 0.0 0
M  V30 11 C 5.1961 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0 CFG=1
M  V30 13 O 3.8971 1.5 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 N 1.299 0.0 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 12 11
M  V30 12 1 12 13 CFG=3
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@GPQ`a`AFRRGQIYSJRej@BjbFb@@ !BLpStaJb}E}th`cx@JCvhPda|JCth@ox`JMth@bc]

>  <Molecule Name>
BTM05591

>  <Molecule Name 2>
BTM05591

>  <InChI>
InChI=1S/C9H13NO5S/c1-10-6-9(11)7-2-4-8(5-3-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)

>  <InChiKey>
WWWBJVCJFXQHBA-UHFFFAOYSA-N

>  <SMILES>
C1(OS(O)(=O)=O)=CC=C(C=C1)C(CNC)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
0.3242

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05591

>  <Aromatic OH-glucuronidation>
4-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0197

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

>  <Precursor_InChIKey>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -1.5 0.0 0
M  V30 2 O 4.4641 -1.5 0.0 0
M  V30 3 O 2.4641 -1.5 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 3.4641 -2.4999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 3.4641 2.5 0.0 0
M  V30 13 C 1.732 2.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 2.598 3.0 0.0 0
M  V30 16 O 2.598 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 15 16
M  V30 16 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
f`aaR@EPQ`g`AFRRGQQIIDsejhHHbEJ@@ !B|watnHb}uwvH?Hb}?`A~O|`BupKH_[A}?`Bp@da}

>  <Molecule Name>
BTM05592

>  <Molecule Name 2>
BTM05592

>  <InChI>
InChI=1S/C9H13NO5S/c1-10-6-9(15-16(12,13)14)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3,(H,12,13,14)

>  <InChiKey>
DFPBXQXCJZUNLH-UHFFFAOYSA-N

>  <SMILES>
C1(O)=CC=C(C=C1)C(CNC)OS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C9H13NO5S

>  <Major_Isotope_Mass>
247.051444

>  <ALogP>
0.6682

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05592

>  <Aromatic OH-glucuronidation>
Sulfation of secondary alcohol

>  <Reaction>
BTMR0502

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(O)=CC=C(C=C1)C(CNC)O

>  <Precursor_InChI>
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

>  <Precursor_InChIKey>
YRCWQPVGYLYSOX-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
167.0946

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.5051 2.8204 0.0 0
M  V30 2 C 3.4997 2.9249 0.0 0
M  V30 3 N 4.0874 2.1159 0.0 0
M  V30 4 N 3.9064 3.8385 0.0 0
M  V30 5 C 5.082 2.2205 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0 CFG=2
M  V30 7 C 4.9009 3.943 0.0 0
M  V30 8 C 5.4887 3.134 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 C 4.1807 0.3364 0.0 0
M  V30 11 O 5.3076 4.8566 0.0 0
M  V30 12 C 6.4832 3.2385 0.0 0
M  V30 13 C 2.598 0.0 0.0 0 CFG=1
M  V30 14 C 3.5116 -0.4067 0.0 0 CFG=1
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 N 3.7195 -1.3848 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 N 4.6705 -1.6939 0.0 0 CHG=1
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 N 5.6216 -2.0029 0.0 0 CHG=-1
M  V30 21 O -0.866 0.0 0.0 0
M  V30 22 C 0.0 -1.4999 0.0 0
M  V30 23 C -1.732 -0.4999 0.0 0
M  V30 24 O 0.866 -2.0 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C -2.598 0.0 0.0 0
M  V30 27 C -1.732 -1.4999 0.0 0
M  V30 28 O -0.866 -2.9999 0.0 0
M  V30 29 O -2.598 1.0 0.0 0
M  V30 30 O -3.4641 -0.4999 0.0 0
M  V30 31 O -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 13 9
M  V30 13 1 14 10
M  V30 14 1 13 15 CFG=1
M  V30 15 1 14 16 CFG=3
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 2 26 29
M  V30 29 1 26 30
M  V30 30 1 27 31
M  V30 31 1 7 8
M  V30 32 1 13 14
M  V30 33 1 25 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 6 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
eohZE@DDLOHl`AE@bnmckghir{HhhdhddTddieELhfNCKAefjffjifjjfjlJDYKH@@ !B_`CW?Hc|_`CWoWx@bOrOTmE_bOq~@Hl{gqg_chvOxr__t]~Nw}FSittpwtzlFK}Nxr]MLDtpT`?_Sm}N

>  <Molecule Name>
BTM05593

>  <Molecule Name 2>
BTM05593

>  <InChI>
InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6-,7+,8+,9?,10?,11?,12?,15?/m0/s1

>  <InChiKey>
NFXAJWJJNLWLOV-UKIQEGICSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)N=[N+]=[N-])COC3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C16H21N5O10

>  <Major_Isotope_Mass>
443.128842

>  <ALogP>
-4.0442

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05593

>  <Aromatic OH-glucuronidation>
Alkyl-OH-glucuronidation

>  <Reaction>
BTMR0165

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBOMLICNUCNMMY-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)N=[N+]=[N-])CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
HBOMLICNUCNMMY-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 0.0 0.0 0
M  V30 2 O 3.098 -0.866 0.0 0
M  V30 3 O 2.098 0.866 0.0 0
M  V30 4 O 1.732 -0.5 0.0 0
M  V30 5 O 3.4641 0.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0 CFG=1
M  V30 8 O -0.9135 -0.0932 0.0 0
M  V30 9 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 10 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 11 N 0.6386 -2.1636 0.0 0
M  V30 12 C -1.0826 -1.7024 0.0 0
M  V30 13 N -2.5771 -0.7318 0.0 0
M  V30 14 N 1.5896 -1.8546 0.0 0 CHG=1
M  V30 15 C -2.9839 0.1816 0.0 0
M  V30 16 C -3.1649 -1.5408 0.0 0
M  V30 17 N 2.5407 -1.5456 0.0 0 CHG=-1
M  V30 18 O -2.3961 0.9906 0.0 0
M  V30 19 N -3.9784 0.2861 0.0 0
M  V30 20 C -4.1595 -1.4363 0.0 0
M  V30 21 C -4.5662 -0.5228 0.0 0
M  V30 22 C -4.7472 -2.2453 0.0 0
M  V30 23 O -5.5607 -0.4182 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 7 6 CFG=3
M  V30 7 1 7 8
M  V30 8 1 9 7
M  V30 9 1 10 8
M  V30 10 1 9 11 CFG=1
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=3
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 10 12
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 9 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
fncirBEFlELDXIrKPAEiCvRRGJIQKQJHiRudjuUUSRsSVFPTd`@ !BxP@`~eJOwxz@tUJOPNf}Ux{_wsETvxb}Dqa~Oxc|DqcWoXb}bKvH?Hc|bKt

>  <Molecule Name>
BTM05594

>  <Molecule Name 2>
BTM05594

>  <InChI>
InChI=1S/C10H13N5O7S/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H,18,19,20)/t6-,7+,8+/m0/s1

>  <InChiKey>
FDVCPTXTJDSVJO-XLPZGREQSA-N

>  <SMILES>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)N=[N+]=[N-])COS(O)(=O)=O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C10H13N5O7S

>  <Major_Isotope_Mass>
347.053569

>  <ALogP>
-2.4483

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
0

>  <Post_Em_Herbicide_Likeness_Violations>
0

>  <Metabolite_ID>
BTM05594

>  <Aromatic OH-glucuronidation>
Sulfation of primary alcohol

>  <Reaction>
BTMR0501

>  <Enzyme(s)>
EC 2.8.2.2

>  <Biosystem>
HUMAN

>  <Precursor_ID>
HBOMLICNUCNMMY-XLPZGREQSA-N

>  <Precursor_SMILE>
N1(C(NC(C(=C1)C)=O)=O)[C@@H]2O[C@@H]([C@H](C2)N=[N+]=[N-])CO

>  <Precursor_InChI>
InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1

>  <Precursor_InChIKey>
HBOMLICNUCNMMY-XLPZGREQSA-N

>  <Precursor_Major_Isotope_Mass>
267.0967

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 N 3.8971 0.0 0.0 0 VAL=4
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 O 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 C 0.0 -2.25 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 6.4951 -3.0 0.0 0
M  V30 14 O 6.4951 1.5 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C -2.598 -0.75 0.0 0
M  V30 18 C 6.4951 -4.5 0.0 0
M  V30 19 C 7.7942 -2.25 0.0 0
M  V30 20 O 9.0932 0.0 0.0 0
M  V30 21 C -2.598 -2.25 0.0 0
M  V30 22 C -1.6109 -4.4672 0.0 0
M  V30 23 O 5.1961 -5.25 0.0 0
M  V30 24 O 7.7942 -5.25 0.0 0
M  V30 25 O 9.0932 -3.0 0.0 0
M  V30 26 N -3.7127 -3.2537 0.0 0
M  V30 27 C -3.1026 -4.624 0.0 0
M  V30 28 C -0.6072 -5.5819 0.0 0
M  V30 29 C 0.86 -5.27 0.0 0
M  V30 30 N 1.8637 -6.3847 0.0 0
M  V30 31 C 1.4001 -7.8113 0.0 0
M  V30 32 C 3.3309 -6.0729 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 15 20
M  V30 20 2 16 21
M  V30 21 1 16 22
M  V30 22 2 18 23
M  V30 23 1 18 24
M  V30 24 1 19 25
M  V30 25 1 21 26
M  V30 26 2 22 27
M  V30 27 1 22 28
M  V30 28 1 28 29
M  V30 29 1 29 30
M  V30 30 1 30 31
M  V30 31 1 30 32
M  V30 32 1 15 19
M  V30 33 1 17 21
M  V30 34 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`T\AH@LIkhDAKLfna`@cIICDiheDeLihlithxdDULlmUTEPUDuMUQ@@@ !B|?at^Hb}Uwv~wtc|u?qW_Xb}uww~`G{_ROq~wy_|e?qW_Xb}bKw~@J~eu?r~w{{_KqkcfJVoGqfekq|YuMl

>  <Molecule Name>
BTM05595

>  <Molecule Name 2>
BTM05595

>  <InChI>
InChI=1S/C20H30N3O8S/c1-22(2)7-6-12-9-21-14-5-4-11(8-13(12)14)10-32(29,30)23(3)19-17(26)15(24)16(25)18(31-19)20(27)28/h4-5,8-9,15-19,21,23-26H,6-7,10H2,1-3H3,(H,27,28)

>  <InChiKey>
SUAWXQDNKOEWCC-UHFFFAOYSA-N

>  <SMILES>
C1=C(CS(=O)(=O)[NH](C)C2OC(C(O)C(O)C2O)C(O)=O)C=C3C(=C1)NC=C3CCN(C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30N3O8S

>  <Major_Isotope_Mass>
472.175361

>  <ALogP>
-0.604

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05595

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of sulfonamide

>  <Reaction>
BTMR0170

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CCN(C)C

>  <Precursor_InChI>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

>  <Precursor_InChIKey>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.1354

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.3418 -5.5859 0.0 0
M  V30 2 O 2.6537 -4.1187 0.0 0
M  V30 3 O 1.2271 -4.5822 0.0 0
M  V30 4 N 1.3381 -6.7006 0.0 0
M  V30 5 C 3.809 -5.8978 0.0 0
M  V30 6 C -0.129 -6.3888 0.0 0
M  V30 7 C 4.8127 -4.783 0.0 0
M  V30 8 C 4.3492 -3.3565 0.0 0
M  V30 9 C 6.28 -5.0949 0.0 0
M  V30 10 C 5.3529 -2.2417 0.0 0
M  V30 11 C 7.2837 -3.9802 0.0 0
M  V30 12 C 6.8201 -2.5536 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 N 7.5701 -1.2546 0.0 0
M  V30 15 C 6.5664 -0.1398 0.0 0
M  V30 16 C 3.8971 0.0 0.0 0
M  V30 17 C 2.598 -0.75 0.0 0
M  V30 18 N 1.299 0.0 0.0 0 CHG=1
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C 2.049 1.299 0.0 0
M  V30 21 C 0.549 1.299 0.0 0
M  V30 22 O -1.299 0.0 0.0 0
M  V30 23 C 0.0 -2.25 0.0 0
M  V30 24 C -2.598 -0.75 0.0 0
M  V30 25 O 1.299 -3.0 0.0 0
M  V30 26 C -1.299 -3.0 0.0 0
M  V30 27 C -3.8971 0.0 0.0 0
M  V30 28 C -2.598 -2.25 0.0 0
M  V30 29 O -1.299 -4.5 0.0 0
M  V30 30 O -3.8971 1.5 0.0 0
M  V30 31 O -5.1961 -0.75 0.0 0
M  V30 32 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 22 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 1 11 12
M  V30 33 1 14 15
M  V30 34 1 26 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`T\AHHLKHhDJackgo`@bJ\ddJtRTraRdTJbfTRfecdvruP@TuUUUTtT@@@ !B|?at^Hb}UwuH?M_|uww~`I_|epK~@J~eKqkcfJVoGqfeku{_Gqe@BPb]EpM^ws_BWm|HgQ\CEpLhOE{_Wm|

>  <Molecule Name>
BTM05596

>  <Molecule Name 2>
BTM05596

>  <InChI>
InChI=1S/C20H29N3O8S/c1-21-32(29,30)10-11-4-5-14-13(8-11)12(9-22-14)6-7-23(2,3)19-17(26)15(24)16(25)18(31-19)20(27)28/h4-5,8-9,15-19,21-22,24-26H,6-7,10H2,1-3H3/p+1

>  <InChiKey>
OFQKSZSTZJWEET-UHFFFAOYSA-O

>  <SMILES>
C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CC[N+](C)(C)C3OC(C(O)=O)C(C(C3O)O)O

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C20H30N3O8S

>  <Major_Isotope_Mass>
472.175361

>  <ALogP>
-2.0611

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05596

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1=C(CS(=O)(=O)NC)C=C2C(=C1)NC=C2CCN(C)C

>  <Precursor_InChI>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

>  <Precursor_InChIKey>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
295.1354

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 3.5 0.0 0
M  V30 2 C 5.1961 2.5 0.0 0
M  V30 3 O 6.0621 2.0 0.0 0
M  V30 4 C 4.3301 2.0 0.0 0
M  V30 5 O 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 3.4641 0.5 0.0 0
M  V30 8 O 3.4641 3.5 0.0 0
M  V30 9 C 2.598 1.9999 0.0 0
M  V30 10 N 3.4641 -0.5 0.0 0 CHG=1
M  V30 11 C 2.492 0.9362 0.0 0
M  V30 12 O 1.732 2.4999 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -1.5 0.0 0
M  V30 16 O 1.732 0.4999 0.0 0
M  V30 17 C 1.732 -0.5 0.0 0
M  V30 18 C 2.8075 1.0981 0.0 0
M  V30 19 C 5.1961 -0.5 0.0 0
M  V30 20 C 2.598 -2.0 0.0 0
M  V30 21 O 1.732 -1.5 0.0 0
M  V30 22 N 0.866 0.0 0.0 0
M  V30 23 C 1.732 1.5 0.0 0
M  V30 24 C 6.0621 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 26 C -0.866 0.0 0.0 0
M  V30 27 C 0.0 -1.4999 0.0 0
M  V30 28 C -1.732 -0.4999 0.0 0
M  V30 29 C -0.866 1.0 0.0 0
M  V30 30 C -0.866 -1.9999 0.0 0
M  V30 31 C 0.866 -2.0 0.0 0
M  V30 32 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 15 20
M  V30 20 2 17 21
M  V30 21 1 17 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 22 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 1 26 29
M  V30 29 2 27 30
M  V30 30 1 27 31
M  V30 31 2 28 32
M  V30 32 1 9 11
M  V30 33 1 30 32
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Structure [idcode]>
e`XTN@HIJ`DBNMOBiIrJZIQSJQZIZIDqQQBJW_MUUUUUSU@QD@@@ !B_`BH@m_|u{u~@M_|bOsW?M^}_`A~@M_|mGos^}_|u{u~@D@Vrb}~O}_|u?rt^}^}_c?W?M^}bGwWoWx@u?p

>  <Molecule Name>
BTM05597

>  <Molecule Name 2>
BTM05597

>  <InChI>
InChI=1S/C23H36N2O7/c1-6-12-25(8-3,22-19(28)17(26)18(27)20(32-22)23(30)31)15(7-2)21(29)24-16-13(4)10-9-11-14(16)5/h9-11,15,17-20,22,26-28H,6-8,12H2,1-5H3,(H-,24,29,30,31)/p+1

>  <InChiKey>
FYDFNZPJKDCGKD-UHFFFAOYSA-O

>  <SMILES>
C1(C)=CC=CC(C)=C1NC(=O)C([N+](CCC)(CC)C2OC(C(O)=O)C(C(C2O)O)O)CC

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C23H37N2O7

>  <Major_Isotope_Mass>
453.260077

>  <ALogP>
-1.6445

>  <Lipinski_Violations>
0

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05597

>  <Aromatic OH-glucuronidation>
N-Glucuronidation of tertiary aliphatic amine

>  <Reaction>
BTMR0244

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
VTUSIVBDOCDNHS-UHFFFAOYSA-N

>  <Precursor_SMILE>
C1(C)=CC=CC(C)=C1NC(=O)C(N(CCC)CC)CC

>  <Precursor_InChI>
InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)

>  <Precursor_InChIKey>
VTUSIVBDOCDNHS-UHFFFAOYSA-N

>  <Precursor_Major_Isotope_Mass>
276.2201

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 11.6913 -3.0 0.0 0
M  V30 2 C 12.9903 -2.25 0.0 0
M  V30 3 O 14.2894 -2.9999 0.0 0
M  V30 4 C 12.9903 -0.7499 0.0 0
M  V30 5 C 14.2894 0.0 0.0 0
M  V30 6 C 11.6913 0.0 0.0 0
M  V30 7 O 15.5884 -0.7499 0.0 0
M  V30 8 C 14.2894 1.5 0.0 0
M  V30 9 C 11.6913 1.5 0.0 0
M  V30 10 C 10.3923 -0.75 0.0 0
M  V30 11 C 16.8874 0.0 0.0 0
M  V30 12 C 12.9903 2.25 0.0 0
M  V30 13 C 15.5884 2.25 0.0 0
M  V30 14 C 9.0932 0.0 0.0 0
M  V30 15 O 16.8874 1.4999 0.0 0
M  V30 16 C 18.1865 -0.75 0.0 0
M  V30 17 C 7.7942 -0.75 0.0 0 CFG=2
M  V30 18 C 18.1865 2.2499 0.0 0
M  V30 19 O 18.1865 -2.2499 0.0 0
M  V30 20 C 19.4855 0.0 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0 CFG=2
M  V30 22 C 7.7942 -2.25 0.0 0
M  V30 23 C 18.1865 3.7499 0.0 0
M  V30 24 C 19.4855 1.4999 0.0 0
M  V30 25 O 20.7846 -0.75 0.0 0
M  V30 26 O 6.4951 1.5 0.0 0
M  V30 27 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 28 O 16.8874 4.5 0.0 0
M  V30 29 O 19.4855 4.4999 0.0 0
M  V30 30 O 20.7846 2.2499 0.0 0
M  V30 31 C 3.8971 0.0 0.0 0
M  V30 32 C 5.1961 -2.25 0.0 0
M  V30 33 O 3.8971 1.5 0.0 0
M  V30 34 C 2.598 -0.75 0.0 0 CFG=1
M  V30 35 C 1.299 0.0 0.0 0 CFG=1
M  V30 36 C 2.598 -2.25 0.0 0
M  V30 37 O 1.1422 1.4917 0.0 0
M  V30 38 C -0.0712 -0.6101 0.0 0 CFG=2
M  V30 39 C 1.299 -3.0 0.0 0
M  V30 40 C -0.3249 1.8036 0.0 0 CFG=1
M  V30 41 C -1.0749 0.5046 0.0 0
M  V30 42 C -0.3831 -2.0773 0.0 0
M  V30 43 C 0.619 2.9693 0.0 0 CFG=2
M  V30 44 C -0.935 3.1739 0.0 0
M  V30 45 O 2.1005 2.7347 0.0 0
M  V30 46 C 0.0814 4.3697 0.0 0
M  V30 47 C -2.4268 3.3307 0.0 0
M  V30 48 C 3.0445 3.9004 0.0 0 CFG=2
M  V30 49 C 1.0254 5.5354 0.0 0
M  V30 50 C 2.5069 5.3008 0.0 0 CFG=1
M  V30 51 C 4.526 3.6657 0.0 0
M  V30 52 O 3.9884 5.0661 0.0 0
M  V30 53 C 3.4509 6.4665 0.0 0
M  V30 54 C 4.9324 6.2318 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 17 14
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 21 17
M  V30 21 1 17 22 CFG=1
M  V30 22 1 18 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 21 26 CFG=1
M  V30 26 1 27 21
M  V30 27 2 23 28
M  V30 28 1 23 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 1 27 32 CFG=3
M  V30 32 2 31 33
M  V30 33 1 34 31
M  V30 34 1 35 34
M  V30 35 1 34 36 CFG=3
M  V30 36 1 35 37 CFG=3
M  V30 37 1 38 35
M  V30 38 1 36 39
M  V30 39 1 40 37
M  V30 40 1 38 41
M  V30 41 1 38 42 CFG=1
M  V30 42 1 43 40
M  V30 43 1 40 44 CFG=3
M  V30 44 1 43 45 CFG=1
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 48 45
M  V30 48 1 46 49
M  V30 49 1 50 48
M  V30 50 1 48 51 CFG=3
M  V30 51 1 50 52 CFG=1
M  V30 52 1 50 53
M  V30 53 1 53 54
M  V30 54 1 9 12
M  V30 55 1 20 24
M  V30 56 1 40 41
M  V30 57 1 49 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 17 21 27 34 35 38 40 43 48 50)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efypG@@@DFGDaimck`RS\|bfbbbTraRbbfTtQeabbRfabRttHffWWHh\[PPTUUUUUMTuUUUUUUER`RJRtabLiWLUWjc`@ !B_c?WoXa}bOq~Owx@bGvH_]^}bOq~Oxc|_c|H_[z@u{tH@m_||Oq~O}_|bGv~`Kx@bGwWo_x?b@HH@gx?u?rH_]^}u?q~OuD@CxwWoU|fRxPYgx}RzfCQ`B\SRxROTh}RIqOQ`N~E[[@?k`

>  <Molecule Name>
BTM05598

>  <Molecule Name 2>
BTM05598

>  <InChI>
InChI=1S/C40H62O14/c1-9-25(33-21(6)18-40(11-3,54-33)26-16-17-39(50,10-2)23(8)51-26)29(42)22(7)28(41)19(4)12-14-24-15-13-20(5)34(27(24)36(46)47)52-38-32(45)30(43)31(44)35(53-38)37(48)49/h13,15,19,21-23,25-26,28,30-33,35,38,41,43-45,50H,9-12,14,16-18H2,1-8H3,(H,46,47)(H,48,49)/t19-,21+,22+,23+,25+,26-,28+,30?,31?,32?,33+,35?,38?,39-,40+/m1/s1

>  <InChiKey>
PRPNSNNALSDLOF-WNMSITEJSA-N

>  <SMILES>
C=1(C=CC(=C(C1C(=O)O)OC2OC(C(O)C(O)C2O)C(O)=O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]3[C@H](C[C@](O3)([C@H]4CC[C@]([C@@H](O4)C)(O)CC)CC)C)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H62O14

>  <Major_Isotope_Mass>
766.413957

>  <ALogP>
-2.4534

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05598

>  <Aromatic OH-glucuronidation>
Aromatic OH-glucuronidation

>  <Reaction>
BTMR0166

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1C(=O)O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Precursor_InChI>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

>  <Precursor_InChIKey>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_Major_Isotope_Mass>
590.3818

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 54 57 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.9999 0.0 0
M  V30 2 C 6.9282 1.4999 0.0 0
M  V30 3 O 6.9282 2.4999 0.0 0
M  V30 4 C 7.7942 0.9999 0.0 0
M  V30 5 C 6.0621 3.0 0.0 0
M  V30 6 C 8.6602 1.4999 0.0 0
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 O 5.1961 2.4999 0.0 0
M  V30 9 C 6.0621 4.0 0.0 0
M  V30 10 O 8.6602 2.5 0.0 0
M  V30 11 C 9.5262 1.0 0.0 0
M  V30 12 C 8.6602 -0.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 4.3301 2.9999 0.0 0
M  V30 15 O 6.9282 4.5 0.0 0
M  V30 16 C 5.1961 4.4999 0.0 0
M  V30 17 C 9.5262 0.0 0.0 0
M  V30 18 C 10.3923 1.5 0.0 0
M  V30 19 C 6.0621 0.0 0.0 0
M  V30 20 C 3.4641 2.4999 0.0 0
M  V30 21 C 4.3301 3.9999 0.0 0
M  V30 22 O 5.1961 5.4999 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 24 O 3.4641 1.4999 0.0 0
M  V30 25 O 2.598 2.9999 0.0 0
M  V30 26 O 3.4641 4.4999 0.0 0
M  V30 27 C 4.3301 0.0 0.0 0 CFG=2
M  V30 28 C 5.1961 -1.4999 0.0 0
M  V30 29 O 4.3301 1.0 0.0 0
M  V30 30 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 31 C 2.598 0.0 0.0 0
M  V30 32 C 3.4641 -1.5 0.0 0
M  V30 33 O 2.598 1.0 0.0 0
M  V30 34 C 1.732 -0.5 0.0 0 CFG=1
M  V30 35 C 0.866 0.0 0.0 0 CFG=1
M  V30 36 C 1.732 -1.5 0.0 0
M  V30 37 O -0.0475 -0.4067 0.0 0
M  V30 38 C 0.7614 0.9945 0.0 0 CFG=2
M  V30 39 C 0.866 -2.0 0.0 0
M  V30 40 C -0.7166 0.3364 0.0 0 CFG=1
M  V30 41 C -0.2166 1.2024 0.0 0
M  V30 42 C 1.5046 1.6636 0.0 0
M  V30 43 C -1.075 -0.5971 0.0 0 CFG=2
M  V30 44 C -1.7111 0.2318 0.0 0
M  V30 45 O -2.0627 -0.7536 0.0 0
M  V30 46 C -0.4456 -1.3743 0.0 0
M  V30 47 C -2.2989 1.0408 0.0 0
M  V30 48 C -2.421 -1.6871 0.0 0 CFG=2
M  V30 49 C -0.804 -2.3078 0.0 0
M  V30 50 C -1.7917 -2.4643 0.0 0 CFG=1
M  V30 51 C -3.4087 -1.8436 0.0 0
M  V30 52 O -2.7794 -2.6207 0.0 0
M  V30 53 C -2.1501 -3.3979 0.0 0
M  V30 54 C -1.5208 -4.175 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 14 21
M  V30 21 1 16 22
M  V30 22 1 23 19
M  V30 23 2 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 27 23
M  V30 27 1 23 28 CFG=1
M  V30 28 1 27 29 CFG=1
M  V30 29 1 30 27
M  V30 30 1 30 31
M  V30 31 1 30 32 CFG=3
M  V30 32 2 31 33
M  V30 33 1 34 31
M  V30 34 1 35 34
M  V30 35 1 34 36 CFG=3
M  V30 36 1 35 37 CFG=1
M  V30 37 1 38 35
M  V30 38 1 36 39
M  V30 39 1 40 37
M  V30 40 1 38 41
M  V30 41 1 38 42 CFG=3
M  V30 42 1 43 40
M  V30 43 1 40 44 CFG=1
M  V30 44 1 43 45 CFG=1
M  V30 45 1 43 46
M  V30 46 1 44 47
M  V30 47 1 48 45
M  V30 48 1 46 49
M  V30 49 1 50 48
M  V30 50 1 48 51 CFG=3
M  V30 51 1 50 52 CFG=1
M  V30 52 1 50 53
M  V30 53 1 53 54
M  V30 54 1 12 17
M  V30 55 1 16 21
M  V30 56 1 40 41
M  V30 57 1 49 50
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 23 27 30 34 35 38 40 43 48 50)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
efypG@@@DNIGJnaic`RS\|bbTTTTRffTqTVeababbRfabRttN`WaWHh\[TEPUQUTuUTuUUUUUUERcRVUtabLiWLUWjc`@ !B_hBH@e_|RKu~@M\}_k}H@h`Bu?sW?G{_RKv~`@c}usu~`M\}?m}H@h`BU?sWOTb}RGwWOWz@_m}W?M\}_hA~wu_|usu~`@}RtU}W?Dl{gqfDR|\SRxROth{_Fn@gDr\Scm~Otcd_wzzml@

>  <Molecule Name>
BTM05599

>  <Molecule Name 2>
BTM05599

>  <InChI>
InChI=1S/C40H62O14/c1-9-25(34-21(6)18-40(11-3,54-34)26-16-17-39(50,10-2)23(8)51-26)30(43)22(7)28(41)19(4)12-14-24-15-13-20(5)29(42)27(24)37(49)53-38-33(46)31(44)32(45)35(52-38)36(47)48/h13,15,19,21-23,25-26,28,31-35,38,41-42,44-46,50H,9-12,14,16-18H2,1-8H3,(H,47,48)/t19-,21+,22+,23+,25+,26-,28+,31?,32?,33?,34+,35?,38?,39-,40+/m1/s1

>  <InChiKey>
DVGCZWJJUOMDBO-MAKDHOTESA-N

>  <SMILES>
C=1(C=CC(=C(C1C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]3[C@H](C[C@](O3)([C@H]4CC[C@]([C@@H](O4)C)(O)CC)CC)C)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C40H62O14

>  <Major_Isotope_Mass>
766.413957

>  <ALogP>
-2.4534

>  <Lipinski_Violations>
3

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05599

>  <Aromatic OH-glucuronidation>
O-Glucuronidation of aromatic acid

>  <Reaction>
BTMR0168

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1C(=O)O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Precursor_InChI>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

>  <Precursor_InChIKey>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_Major_Isotope_Mass>
590.3818

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.5262 2.9999 0.0 0
M  V30 2 O 9.0262 3.866 0.0 0
M  V30 3 O 10.0262 2.1339 0.0 0
M  V30 4 O 8.6602 2.4999 0.0 0
M  V30 5 O 10.3923 3.4999 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.9282 2.4999 0.0 0
M  V30 8 C 7.7942 3.9999 0.0 0
M  V30 9 C 6.0621 2.9999 0.0 0
M  V30 10 C 6.9282 1.4999 0.0 0
M  V30 11 C 6.9282 4.5 0.0 0
M  V30 12 C 8.6602 4.4999 0.0 0
M  V30 13 C 6.0621 3.9999 0.0 0
M  V30 14 C 5.1961 2.4999 0.0 0
M  V30 15 O 7.7942 0.9999 0.0 0
M  V30 16 O 6.0621 0.9999 0.0 0
M  V30 17 C 5.1961 1.4999 0.0 0
M  V30 18 C 4.3301 0.9999 0.0 0 CFG=2
M  V30 19 C 4.3301 0.0 0.0 0 CFG=2
M  V30 20 C 3.4641 1.4999 0.0 0
M  V30 21 O 5.1961 -0.5 0.0 0
M  V30 22 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 23 C 2.598 0.0 0.0 0
M  V30 24 C 3.4641 -1.5 0.0 0
M  V30 25 O 2.598 1.0 0.0 0
M  V30 26 C 1.732 -0.5 0.0 0 CFG=1
M  V30 27 C 0.866 0.0 0.0 0 CFG=1
M  V30 28 C 1.732 -1.5 0.0 0
M  V30 29 O 0.7614 0.9945 0.0 0
M  V30 30 C -0.0475 -0.4067 0.0 0 CFG=2
M  V30 31 C 0.866 -2.0 0.0 0
M  V30 32 C -0.2166 1.2024 0.0 0 CFG=1
M  V30 33 C -0.7166 0.3364 0.0 0
M  V30 34 C -0.2554 -1.3848 0.0 0
M  V30 35 C 0.4126 1.9795 0.0 0 CFG=2
M  V30 36 C -0.6233 2.1159 0.0 0
M  V30 37 O 1.4003 1.8231 0.0 0
M  V30 38 C 0.0543 2.9131 0.0 0
M  V30 39 C -1.6179 2.2205 0.0 0
M  V30 40 C 2.0296 2.6002 0.0 0 CFG=2
M  V30 41 C 0.6836 3.6903 0.0 0
M  V30 42 C 1.6713 3.5338 0.0 0 CFG=1
M  V30 43 C 3.0173 2.4438 0.0 0
M  V30 44 O 2.6589 3.3774 0.0 0
M  V30 45 C 2.3006 4.311 0.0 0
M  V30 46 C 3.2883 4.1545 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 14 17
M  V30 17 1 18 17
M  V30 18 1 19 18
M  V30 19 1 18 20 CFG=3
M  V30 20 1 19 21 CFG=3
M  V30 21 1 22 19
M  V30 22 1 22 23
M  V30 23 1 22 24 CFG=3
M  V30 24 2 23 25
M  V30 25 1 26 23
M  V30 26 1 27 26
M  V30 27 1 26 28 CFG=3
M  V30 28 1 27 29 CFG=3
M  V30 29 1 30 27
M  V30 30 1 28 31
M  V30 31 1 32 29
M  V30 32 1 30 33
M  V30 33 1 30 34 CFG=1
M  V30 34 1 35 32
M  V30 35 1 32 36 CFG=3
M  V30 36 1 35 37 CFG=1
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 40 37
M  V30 40 1 38 41
M  V30 41 1 42 40
M  V30 42 1 40 43 CFG=3
M  V30 43 1 42 44 CFG=1
M  V30 44 1 42 45
M  V30 45 1 45 46
M  V30 46 1 11 13
M  V30 47 1 32 33
M  V30 48 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 18 19 22 26 27 30 32 35 40 42)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egPpMH@HDLBGOBacb]P@cIIChhhhiRhhXhXhdihXdmMBhY|BKJmPDQMUUSUUUUUUTTiDdeUIhmKe}DUriX@@ !BbLMuk}?FEO`kns?Fza|knzT`J{n@f^h_w|[_qaSxJ{o_qbn{iRCjG}?FJ{neHNh_w|XknzT`_pxfw}?FcR~w?YAMTv^w_G~NTl~w_UMgTv]Rsw~Nkg?_nXV_

>  <Molecule Name>
BTM05600

>  <Molecule Name 2>
BTM05600

>  <InChI>
InChI=1S/C34H54O11S/c1-9-25(30-21(6)18-34(11-3,44-30)26-16-17-33(39,10-2)23(8)43-26)29(36)22(7)28(35)19(4)12-14-24-15-13-20(5)31(27(24)32(37)38)45-46(40,41)42/h13,15,19,21-23,25-26,28,30,35,39H,9-12,14,16-18H2,1-8H3,(H,37,38)(H,40,41,42)/t19-,21+,22+,23+,25+,26-,28+,30+,33-,34+/m1/s1

>  <InChiKey>
JIQOEAWCXBIPQB-OSPUGFEOSA-N

>  <SMILES>
C=1(C=CC(=C(C1C(=O)O)OS(O)(=O)=O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C34H54O11S

>  <Major_Isotope_Mass>
670.338684

>  <ALogP>
-1.044

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05600

>  <Aromatic OH-glucuronidation>
3-OH-Sulfonation of phenolic compound

>  <Reaction>
BTMR0196

>  <Enzyme(s)>
EC 2.8.2.1

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1C(=O)O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Precursor_InChI>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

>  <Precursor_InChIKey>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_Major_Isotope_Mass>
590.3818

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 46 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3923 -5.2499 0.0 0
M  V30 2 C 10.3923 -6.75 0.0 0
M  V30 3 N 11.6913 -7.5 0.0 0
M  V30 4 C 9.0932 -7.4999 0.0 0
M  V30 5 C 11.6913 -9.0 0.0 0
M  V30 6 C 9.0932 -8.9999 0.0 0
M  V30 7 C 7.7942 -6.75 0.0 0
M  V30 8 C 12.9903 -9.75 0.0 0
M  V30 9 O 10.3923 -9.75 0.0 0
M  V30 10 C 7.7942 -9.7499 0.0 0
M  V30 11 C 6.4951 -7.5 0.0 0
M  V30 12 C 7.7942 -5.25 0.0 0
M  V30 13 O 14.2894 -9.0 0.0 0
M  V30 14 O 12.9903 -11.2499 0.0 0
M  V30 15 C 6.4951 -9.0 0.0 0
M  V30 16 C 7.7942 -11.25 0.0 0
M  V30 17 C 6.4951 -4.5 0.0 0
M  V30 18 C 6.4951 -2.9999 0.0 0 CFG=2
M  V30 19 C 5.1961 -2.25 0.0 0 CFG=2
M  V30 20 C 7.7942 -2.2499 0.0 0
M  V30 21 O 3.8971 -3.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0 CFG=1
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 6.4951 0.0 0.0 0
M  V30 25 O 3.8971 1.5 0.0 0
M  V30 26 C 2.598 -0.75 0.0 0 CFG=1
M  V30 27 C 1.299 0.0 0.0 0 CFG=1
M  V30 28 C 2.598 -2.25 0.0 0
M  V30 29 O -0.0712 -0.6101 0.0 0
M  V30 30 C 1.1422 1.4917 0.0 0 CFG=2
M  V30 31 C 1.299 -3.0 0.0 0
M  V30 32 C -1.0749 0.5046 0.0 0 CFG=1
M  V30 33 C -0.3249 1.8036 0.0 0
M  V30 34 C 2.2569 2.4954 0.0 0
M  V30 35 C -1.6125 -0.8957 0.0 0 CFG=2
M  V30 36 C -2.5667 0.3478 0.0 0
M  V30 37 O -3.094 -1.1304 0.0 0
M  V30 38 C -0.6685 -2.0614 0.0 0
M  V30 39 C -3.4484 1.5613 0.0 0
M  V30 40 C -3.6316 -2.5307 0.0 0 CFG=2
M  V30 41 C -1.206 -3.4618 0.0 0
M  V30 42 C -2.6876 -3.6964 0.0 0 CFG=1
M  V30 43 C -5.1131 -2.7654 0.0 0
M  V30 44 O -4.1691 -3.9311 0.0 0
M  V30 45 C -3.2251 -5.0968 0.0 0
M  V30 46 C -4.7067 -5.3315 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 18 17
M  V30 18 1 19 18
M  V30 19 1 18 20 CFG=3
M  V30 20 1 19 21 CFG=3
M  V30 21 1 22 19
M  V30 22 1 22 23
M  V30 23 1 22 24 CFG=1
M  V30 24 2 23 25
M  V30 25 1 26 23
M  V30 26 1 27 26
M  V30 27 1 26 28 CFG=3
M  V30 28 1 27 29 CFG=1
M  V30 29 1 30 27
M  V30 30 1 28 31
M  V30 31 1 32 29
M  V30 32 1 30 33
M  V30 33 1 30 34 CFG=3
M  V30 34 1 35 32
M  V30 35 1 32 36 CFG=1
M  V30 36 1 35 37 CFG=1
M  V30 37 1 35 38
M  V30 38 1 36 39
M  V30 39 1 40 37
M  V30 40 1 38 41
M  V30 41 1 42 40
M  V30 42 1 40 43 CFG=3
M  V30 43 1 42 44 CFG=1
M  V30 44 1 42 45
M  V30 45 1 45 46
M  V30 46 1 11 15
M  V30 47 1 32 33
M  V30 48 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(10 18 19 22 26 27 30 32 35 40 42)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
egPxI@@D@ACKBacb]\bbTRbbffZbababbRfabRttJcgpHlkTEALUUUMUUUUUUQRdRRUTfbtnWtQWJe`@ !B~Bl`zig_~BoxJq~eHNh`zig_f]~{ELZ@~Bl_i_`kGzV{EA~eqhBYw{lTGzWF`Ig_nqP_i\Z@itre{{lTiuM?_dqgstu}|F]Lt[}?_l}MstwQov]L[X~_veok

>  <Molecule Name>
BTM05601

>  <Molecule Name 2>
BTM05601

>  <InChI>
InChI=1S/C36H57NO9/c1-9-26(33-22(6)18-36(11-3,46-33)27-16-17-35(44,10-2)24(8)45-27)32(42)23(7)30(40)20(4)12-14-25-15-13-21(5)31(41)29(25)34(43)37-19-28(38)39/h13,15,20,22-24,26-27,30,33,40-41,44H,9-12,14,16-19H2,1-8H3,(H,37,43)(H,38,39)/t20-,22+,23+,24+,26+,27-,30+,33+,35-,36+/m1/s1

>  <InChiKey>
OXRZCKIALSKXMJ-HLMORYFPSA-N

>  <SMILES>
C=1(C=CC(=C(C1C(=O)NCC(O)=O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C36H57NO9

>  <Major_Isotope_Mass>
647.403332

>  <ALogP>
-1.4878

>  <Lipinski_Violations>
2

>  <Insecticide_Likeness_Violations>
2

>  <Post_Em_Herbicide_Likeness_Violations>
2

>  <Metabolite_ID>
BTM05601

>  <Aromatic OH-glucuronidation>
Glycine conjugation

>  <Reaction>
BTMR1325

>  <Enzyme(s)>
EC 2.3.1.13

>  <Biosystem>
HUMAN

>  <Precursor_ID>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_SMILE>
C=1(C=CC(=C(C1C(=O)O)O)C)CC[C@H]([C@H](O)[C@@H](C([C@H](CC)[C@@H]2[C@H](C[C@](O2)([C@H]3CC[C@]([C@@H](O3)C)(O)CC)CC)C)=O)C)C

>  <Precursor_InChI>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

>  <Precursor_InChIKey>
BBMULGJBVDDDNI-OWKLGTHSSA-N

>  <Precursor_Major_Isotope_Mass>
590.3818

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -0.5 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 O 0.866 1.0 0.0 0
M  V30 4 C 0.0 -0.5 0.0 0
M  V30 5 O -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C -1.732 -0.4999 0.0 0
M  V30 8 O 0.866 -2.0 0.0 0
M  V30 9 C -0.866 -1.9999 0.0 0
M  V30 10 O -2.598 0.0 0.0 0
M  V30 11 C -1.732 -1.4999 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C -3.4641 -0.4999 0.0 0 CFG=1
M  V30 14 O -2.598 -1.9999 0.0 0
M  V30 15 C -3.4641 -1.4999 0.0 0
M  V30 16 C -4.3301 0.0 0.0 0
M  V30 17 C -4.3301 -1.9999 0.0 0 CFG=1
M  V30 18 C -5.1961 -0.4999 0.0 0
M  V30 19 C -5.1961 -1.4999 0.0 0 CFG=2
M  V30 20 C -4.3301 -2.9999 0.0 0
M  V30 21 C -6.0621 -1.9999 0.0 0 CFG=2
M  V30 22 C -6.0621 -0.9999 0.0 0
M  V30 23 C -5.1961 -3.4999 0.0 0
M  V30 24 C -6.0621 -2.9999 0.0 0 CFG=1
M  V30 25 C -6.9282 -1.4999 0.0 0
M  V30 26 C -6.9282 -3.4999 0.0 0 CFG=1
M  V30 27 C -7.7942 -1.9999 0.0 0
M  V30 28 C -7.7942 -2.9999 0.0 0 CFG=2
M  V30 29 C -7.1361 -4.4781 0.0 0
M  V30 30 C -8.5373 -3.6691 0.0 0 CFG=2
M  V30 31 C -8.7077 -2.5932 0.0 0
M  V30 32 C -8.1306 -4.5826 0.0 0
M  V30 33 C -9.5155 -3.4612 0.0 0
M  V30 34 O -9.8245 -2.5101 0.0 0
M  V30 35 C -10.1846 -4.2043 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 13 10 CFG=1
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 17 15 CFG=3
M  V30 17 1 16 18
M  V30 18 1 19 17
M  V30 19 1 17 20
M  V30 20 1 21 19
M  V30 21 1 19 22 CFG=3
M  V30 22 1 20 23
M  V30 23 1 24 21
M  V30 24 1 21 25 CFG=3
M  V30 25 1 26 24
M  V30 26 1 25 27
M  V30 27 1 28 26
M  V30 28 1 26 29 CFG=3
M  V30 29 1 30 28
M  V30 30 1 28 31 CFG=3
M  V30 31 1 29 32
M  V30 32 1 30 33 CFG=3
M  V30 33 2 33 34
M  V30 34 1 33 35
M  V30 35 1 9 11
M  V30 36 1 18 19
M  V30 37 1 24 23 CFG=1
M  V30 38 1 27 28
M  V30 39 1 30 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 13 17 19 21 24 26 28 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Structure [idcode]>
el^PA@@@DBNIMKH\bfbTTrVfRfbTJTtRLDTbRZzVvn~ZjjjjjjjjjijjDL`TRQRzdtvUr@@ !BrCwH@gy_esthO_{_rOr~Wy\}JCwHOY\B_e}WOWx@YpIWPgx@esvWPoy@upKWWWz`YtKW?Gz`KzToFcG@psaedKRD{vX

>  <Molecule Name>
BTM05602

>  <Molecule Name 2>
BTM05602

>  <InChI>
InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15+,16-,17+,18-,19-,20?,21?,22?,23?,25?,26-,27+/m0/s1

>  <InChiKey>
MTPPQBWTGIHMPB-GUSXVFPZSA-N

>  <SMILES>
[C@@]12(CC[C@@H]3[C@@]4([C@H](C[C@@H](CC4)OC5OC(C(C(C5O)O)O)C(O)=O)CC[C@H]3[C@@H]1CC[C@@H]2C(=O)C)C)C

>  <Synomyms>


>  <PUBCHEM_CID>


>  <Molecular_formula>
C27H42O8

>  <Major_Isotope_Mass>
494.287968

>  <ALogP>
-1.32

>  <Lipinski_Violations>
1

>  <Insecticide_Likeness_Violations>
1

>  <Post_Em_Herbicide_Likeness_Violations>
1

>  <Metabolite_ID>
BTM05602

>  <Aromatic OH-glucuronidation>
3-OH-Glucuronidation of sterol

>  <Reaction>
BTMR0157

>  <Enzyme(s)>
EC 2.4.1.17

>  <Biosystem>
HUMAN

>  <Precursor_ID>
AURFZBICLPNKBZ-SYBPFIFISA-N

>  <Precursor_SMILE>
[C@@]12(CC[C@@H]3[C@@]4([C@H](C[C@@H](CC4)O)CC[C@H]3[C@@H]1CC[C@@H]2C(=O)C)C)C

>  <Precursor_InChI>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

>  <Precursor_InChIKey>
AURFZBICLPNKBZ-SYBPFIFISA-N

>  <Precursor_Major_Isotope_Mass>
318.2558

>  <Dataset Name>
Neurotoxicants_Glu

$$$$

Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 13.7754 0.6165 0.0 0
M  V30 2 O 12.6607 -0.3871 0.0 0
M  V30 3 O 14.8901 1.6202 0.0 0
M  V30 4 O 12.7717 1.7313 0.0 0
M  V30 5 O 14.7791 -0.4981 0.0 0
M  V30 6 C 11.3045 1.4194 0.0 0 CFG=1
M  V30 7 C 10.8409 -0.0071 0.0 0
M  V30 8 C 10.3008 2.5341 0.0 0
M  V30 9 C 9.3737 -0.319 0.0 0 CFG=1
M  V30 10 C 8.8335 2.2222 0.0 0
M  V30 11 C 8.37 0.7957 0.0 0 CFG=2
M  V30 12 C 8.9102 -1.7455 0.0 0
M  V30 13 C 6.9028 0.4838 0.0 0 CFG=2
M  V30 14 C 7.3663 1.9104 0.0 0
M  V30 15 C 7.443 -2.0574 0.0 0
M  V30 16 C 6.4393 -0.9427 0.0 0 CFG=1
M  V30 17 C 5.8991 1.5985 0.0 0
M  V30 18 C 4.972 -1.2546 0.0 0 CFG=1
M  V30 19 C 4.4319 1.2866 0.0 0
M  V30 20 C 3.9683 -0.1398 0.0 0 CFG=2
M  V30 21 C 4.222 -2.5536 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0 CFG=2
M  V30 23 C 2.8536 0.8638 0.0 0
M  V30 24 C 2.7548 -2.2417 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 O 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V3